For BMRB entry 18714: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.579 -0.195 RESID 4 (P): C 176.388 176.388 175.982 0.406 RESID 4 (P): CA 63.097 63.097 63.152 -0.055 RESID 4 (P): CB 32.056 32.056 32.018 0.038 RESID 5 (D): N 120.482 120.482 119.360 1.122 RESID 5 (D): HA 4.544 4.544 5.017 -0.473 RESID 5 (D): C 176.336 176.336 175.206 1.130 RESID 5 (D): CA 54.322 54.322 54.192 0.130 RESID 5 (D): CB 41.006 41.006 42.840 -1.833 RESID 5 (D): H 8.415 8.415 7.836 0.579 RESID 6 (S): N 115.481 115.481 117.438 -1.957 RESID 6 (S): HA 4.326 4.326 4.442 -0.116 RESID 6 (S): C 174.494 174.494 173.118 1.376 RESID 6 (S): CA 58.559 58.559 57.990 0.569 RESID 6 (S): CB 63.461 63.461 64.249 -0.788 RESID 6 (S): H 8.146 8.146 8.569 -0.423 RESID 7 (F): N 121.475 121.475 123.308 -1.833 RESID 7 (F): HA 4.559 4.559 4.623 -0.064 RESID 7 (F): C 176.285 176.285 175.780 0.505 RESID 7 (F): CA 58.227 58.227 57.176 1.051 RESID 7 (F): CB 39.213 39.213 38.993 0.220 RESID 7 (F): H 8.236 8.236 7.982 0.254 RESID 8 (G): N 109.715 109.715 112.938 -3.223 RESID 8 (G): C 174.124 174.124 174.701 -0.577 RESID 8 (G): CA 45.366 45.366 44.408 0.958 RESID 8 (G): H 8.256 8.256 8.758 -0.502 RESID 9 (I): N 120.361 120.361 127.494 -7.133 RESID 9 (I): HA 4.112 4.112 3.872 0.240 RESID 9 (I): C 176.429 176.429 176.000 0.429 RESID 9 (I): CA 61.453 61.453 62.434 -0.981 RESID 9 (I): CB 38.386 38.386 37.267 1.119 RESID 9 (I): H 7.975 7.975 7.952 0.023 RESID 10 (R): N 124.698 124.698 121.295 3.403 RESID 10 (R): HA 4.326 4.326 3.943 0.383 RESID 10 (R): C 175.925 175.925 175.221 0.704 RESID 10 (R): CA 55.824 55.824 56.558 -0.734 RESID 10 (R): CB 30.482 30.482 27.198 3.284 RESID 10 (R): H 8.407 8.407 8.649 -0.242 RESID 11 (A): N 124.966 124.966 122.553 2.413 RESID 11 (A): HA 4.273 4.273 4.342 -0.069 RESID 11 (A): C 177.715 177.715 177.452 0.263 RESID 11 (A): CA 52.525 52.525 52.238 0.287 RESID 11 (A): CB 19.094 19.094 19.686 -0.592 RESID 11 (A): H 8.257 8.257 7.389 0.868 RESID 12 (K): N 120.850 120.850 123.345 -2.495 RESID 12 (K): HA 4.325 4.325 4.300 0.025 RESID 12 (K): C 176.655 176.655 176.935 -0.280 RESID 12 (K): CA 56.114 56.114 55.723 0.391 RESID 12 (K): CB 32.985 32.985 32.998 -0.013 RESID 12 (K): H 8.217 8.217 8.368 -0.151 RESID 13 (K): N 122.258 122.258 126.357 -4.099 RESID 13 (K): HA 4.608 4.608 4.167 0.441 RESID 13 (K): C 177.005 177.005 177.256 -0.251 RESID 13 (K): CA 55.875 55.875 56.288 -0.413 RESID 13 (K): CB 33.731 33.731 31.531 2.200 RESID 13 (K): H 8.317 8.317 8.526 -0.209 RESID 14 (T): N 113.409 113.409 118.463 -5.054 RESID 14 (T): HA 4.387 4.387 4.189 0.198 RESID 14 (T): C 175.215 175.215 175.807 -0.592 RESID 14 (T): CA 61.057 61.057 62.251 -1.194 RESID 14 (T): CB 70.754 70.754 70.610 0.144 RESID 14 (T): H 8.747 8.747 8.292 0.455 RESID 15 (K): N 120.711 120.711 122.757 -2.046 RESID 15 (K): HA 3.963 3.963 3.959 0.004 RESID 15 (K): C 178.898 178.898 178.618 0.280 RESID 15 (K): CA 59.587 59.587 59.855 -0.267 RESID 15 (K): CB 32.016 32.016 32.108 -0.093 RESID 15 (K): H 8.804 8.804 8.828 -0.024 RESID 16 (E): N 119.447 119.447 117.709 1.738 RESID 16 (E): HA 4.043 4.043 4.048 -0.005 RESID 16 (E): C 179.536 179.536 179.040 0.496 RESID 16 (E): CA 60.111 60.111 59.341 0.770 RESID 16 (E): CB 28.697 28.697 29.016 -0.319 RESID 16 (E): H 8.715 8.715 8.534 0.181 RESID 17 (Q): N 119.610 119.610 119.199 0.411 RESID 17 (Q): HA 3.861 3.861 3.956 -0.095 RESID 17 (Q): C 177.725 177.725 178.573 -0.848 RESID 17 (Q): CA 58.885 58.885 58.724 0.161 RESID 17 (Q): CB 28.701 28.701 28.723 -0.022 RESID 17 (Q): H 7.811 7.811 7.466 0.345 RESID 18 (L): N 116.893 116.893 119.704 -2.811 RESID 18 (L): HA 3.584 3.584 3.636 -0.052 RESID 18 (L): C 178.250 178.250 177.960 0.290 RESID 18 (L): CA 57.228 57.228 56.938 0.290 RESID 18 (L): CB 41.663 41.663 41.880 -0.217 RESID 18 (L): H 8.190 8.190 8.349 -0.159 RESID 19 (A): N 120.561 120.561 121.384 -0.823 RESID 19 (A): HA 3.987 3.987 3.990 -0.003 RESID 19 (A): C 180.071 180.071 179.656 0.415 RESID 19 (A): CA 55.131 55.131 55.120 0.011 RESID 19 (A): CB 17.921 17.921 17.998 -0.077 RESID 19 (A): H 8.013 8.013 7.796 0.217 RESID 20 (E): N 115.648 115.648 118.762 -3.114 RESID 20 (E): HA 4.037 4.037 4.028 0.009 RESID 20 (E): C 179.526 179.526 179.088 0.438 RESID 20 (E): CA 57.944 57.944 58.773 -0.828 RESID 20 (E): CB 28.860 28.860 29.111 -0.251 RESID 20 (E): H 7.165 7.165 7.723 -0.558 RESID 21 (L): N 120.140 120.140 119.581 0.559 RESID 21 (L): HA 3.558 3.558 3.907 -0.349 RESID 21 (L): C 177.344 177.344 178.685 -1.341 RESID 21 (L): CA 57.911 57.911 57.259 0.652 RESID 21 (L): CB 37.832 37.832 40.501 -2.669 RESID 21 (L): H 7.428 7.428 7.404 0.024 RESID 22 (K): N 117.352 117.352 119.455 -2.103 RESID 22 (K): HA 3.976 3.976 4.232 -0.256 RESID 22 (K): C 178.805 178.805 179.177 -0.372 RESID 22 (K): CA 60.282 60.282 59.655 0.627 RESID 22 (K): CB 32.174 32.174 32.267 -0.093 RESID 22 (K): H 8.021 8.021 7.309 0.712 RESID 23 (V): N 117.470 117.470 119.614 -2.144 RESID 23 (V): HA 3.697 3.697 3.751 -0.054 RESID 23 (V): C 178.291 178.291 178.120 0.171 RESID 23 (V): CA 66.421 66.421 66.496 -0.075 RESID 23 (V): CB 31.710 31.710 30.791 0.919 RESID 23 (V): H 7.618 7.618 7.886 -0.268 RESID 24 (S): N 113.371 113.371 115.695 -2.324 RESID 24 (S): HA 4.247 4.247 4.266 -0.019 RESID 24 (S): C 177.015 177.015 177.056 -0.041 RESID 24 (S): CA 61.550 61.550 62.051 -0.501 RESID 24 (S): CB 62.987 62.987 63.228 -0.241 RESID 24 (S): H 7.340 7.340 7.799 -0.459 RESID 25 (Y): N 120.532 120.532 123.314 -2.782 RESID 25 (Y): HA 4.252 4.252 4.828 -0.576 RESID 25 (Y): C 176.470 176.470 177.735 -1.265 RESID 25 (Y): CA 61.795 61.795 61.605 0.190 RESID 25 (Y): CB 38.611 38.611 38.990 -0.379 RESID 25 (Y): H 8.888 8.888 7.980 0.908 RESID 26 (L): N 115.079 115.079 117.334 -2.255 RESID 26 (L): HA 4.035 4.035 4.058 -0.023 RESID 26 (L): C 179.021 179.021 178.702 0.319 RESID 26 (L): CA 56.850 56.850 57.191 -0.341 RESID 26 (L): CB 41.983 41.983 42.236 -0.253 RESID 26 (L): H 7.953 7.953 8.164 -0.211 RESID 27 (K): N 119.058 119.058 117.640 1.418 RESID 27 (K): HA 4.169 4.169 4.160 0.009 RESID 27 (K): C 177.375 177.375 176.830 0.545 RESID 27 (K): CA 58.501 58.501 57.877 0.624 RESID 27 (K): CB 32.633 32.633 33.220 -0.587 RESID 27 (K): H 7.503 7.503 7.946 -0.443 RESID 28 (N): N 116.296 116.296 114.959 1.337 RESID 28 (N): HA 4.520 4.520 4.928 -0.407 RESID 28 (N): C 174.134 174.134 174.659 -0.525 RESID 28 (N): CA 53.705 53.705 52.820 0.885 RESID 28 (N): CB 39.366 39.366 40.508 -1.141 RESID 28 (N): H 8.163 8.163 7.837 0.326 RESID 29 (Q): N 123.819 123.819 119.807 4.012 RESID 29 (Q): HA 3.850 3.850 3.632 0.218 RESID 29 (Q): C 173.785 173.785 174.257 -0.472 RESID 29 (Q): CA 57.602 57.602 57.297 0.305 RESID 29 (Q): CB 28.230 28.230 28.702 -0.472 RESID 29 (Q): H 8.560 8.560 8.631 -0.071 RESID 30 (F): N 116.997 116.997 117.876 -0.879 RESID 30 (F): HA 4.742 4.742 4.816 -0.074 RESID 30 (F): CA 53.470 53.470 54.676 -1.206 RESID 30 (F): CB 39.136 39.136 39.977 -0.841 RESID 30 (F): H 8.014 8.014 7.721 0.293 RESID 31 (P): HA 3.979 3.979 4.776 -0.797 RESID 31 (P): C 177.285 177.285 176.365 0.920 RESID 31 (P): CA 62.264 62.264 62.210 0.054 RESID 31 (P): CB 30.777 30.777 31.871 -1.094 RESID 32 (H): N 120.779 120.779 124.367 -3.588 RESID 32 (H): HA 4.575 4.575 4.441 0.134 RESID 32 (H): C 176.601 176.601 176.204 0.397 RESID 32 (H): CA 55.416 55.416 56.400 -0.984 RESID 32 (H): CB 31.396 31.396 32.385 -0.989 RESID 32 (H): H 8.401 8.401 8.542 -0.141 RESID 33 (D): N 124.390 124.390 124.961 -0.571 RESID 33 (D): HA 4.276 4.276 4.276 -0.000 RESID 33 (D): C 178.064 178.064 177.558 0.506 RESID 33 (D): CA 58.486 58.486 57.806 0.680 RESID 33 (D): CB 40.451 40.451 40.874 -0.423 RESID 33 (D): H 8.691 8.691 8.328 0.363 RESID 34 (S): N 114.256 114.256 115.181 -0.925 RESID 34 (S): HA 4.109 4.109 4.276 -0.167 RESID 34 (S): C 176.645 176.645 176.879 -0.234 RESID 34 (S): CA 60.282 60.282 61.588 -1.306 RESID 34 (S): CB 61.931 61.931 62.916 -0.985 RESID 34 (S): H 9.494 9.494 8.117 1.377 RESID 35 (E): N 126.075 126.075 122.558 3.517 RESID 35 (E): HA 4.903 4.903 4.177 0.726 RESID 35 (E): C 177.715 177.715 178.786 -1.071 RESID 35 (E): CA 56.884 56.884 58.799 -1.915 RESID 35 (E): CB 28.521 28.521 29.195 -0.674 RESID 35 (E): H 7.493 7.493 8.157 -0.664 RESID 36 (I): N 120.906 120.906 120.408 0.498 RESID 36 (I): HA 3.603 3.603 3.715 -0.112 RESID 36 (I): C 177.725 177.725 178.155 -0.430 RESID 36 (I): CA 64.945 64.945 65.457 -0.512 RESID 36 (I): CB 35.873 35.873 37.927 -2.054 RESID 36 (I): H 7.697 7.697 7.670 0.027 RESID 37 (I): N 119.451 119.451 119.905 -0.454 RESID 37 (I): HA 3.959 3.959 3.721 0.238 RESID 37 (I): C 178.085 178.085 178.198 -0.113 RESID 37 (I): CA 64.734 64.734 65.016 -0.282 RESID 37 (I): CB 37.781 37.781 37.499 0.282 RESID 37 (I): H 8.229 8.229 8.100 0.129 RESID 38 (R): N 122.344 122.344 120.514 1.830 RESID 38 (R): HA 3.968 3.968 4.034 -0.066 RESID 38 (R): C 179.165 179.165 178.627 0.538 RESID 38 (R): CA 59.921 59.921 59.647 0.274 RESID 38 (R): CB 30.663 30.663 30.000 0.663 RESID 38 (R): H 7.664 7.664 7.689 -0.025 RESID 39 (L): N 117.479 117.479 119.807 -2.328 RESID 39 (L): HA 4.026 4.026 3.939 0.087 RESID 39 (L): C 181.316 181.316 178.969 2.347 RESID 39 (L): CA 57.580 57.580 57.897 -0.317 RESID 39 (L): CB 43.384 43.384 41.835 1.549 RESID 39 (L): H 8.629 8.629 7.959 0.670 RESID 40 (M): N 126.468 126.468 117.390 9.078 RESID 40 (M): HA 3.957 3.957 4.032 -0.075 RESID 40 (M): C 178.466 178.466 178.374 0.092 RESID 40 (M): CA 60.109 60.109 59.090 1.018 RESID 40 (M): CB 34.065 34.065 32.190 1.875 RESID 40 (M): H 9.112 9.112 8.046 1.066 RESID 41 (K): N 119.282 119.282 118.552 0.730 RESID 41 (K): HA 4.040 4.040 4.079 -0.039 RESID 41 (K): C 178.805 178.805 179.004 -0.199 RESID 41 (K): CA 59.215 59.215 58.475 0.740 RESID 41 (K): CB 32.127 32.127 32.133 -0.006 RESID 41 (K): H 7.721 7.721 7.597 0.124 RESID 42 (I): N 114.582 114.582 117.666 -3.084 RESID 42 (I): HA 4.150 4.150 3.959 0.191 RESID 42 (I): C 177.365 177.365 178.198 -0.833 RESID 42 (I): CA 62.717 62.717 63.314 -0.597 RESID 42 (I): CB 38.830 38.830 37.662 1.168 RESID 42 (I): H 7.804 7.804 7.961 -0.157 RESID 43 (T): N 107.511 107.511 110.846 -3.335 RESID 43 (T): HA 4.536 4.536 4.232 0.304 RESID 43 (T): C 176.120 176.120 175.844 0.276 RESID 43 (T): CA 63.136 63.136 63.499 -0.363 RESID 43 (T): CB 72.060 72.060 69.844 2.216 RESID 43 (T): H 8.313 8.313 8.202 0.111 RESID 44 (G): N 111.235 111.235 109.905 1.330 RESID 44 (G): C 174.134 174.134 174.142 -0.008 RESID 44 (G): CA 45.805 45.805 45.116 0.689 RESID 44 (G): H 8.055 8.055 7.735 0.320 RESID 45 (L): N 120.586 120.586 119.010 1.576 RESID 45 (L): HA 4.505 4.505 4.427 0.078 RESID 45 (L): C 176.634 176.634 176.494 0.140 RESID 45 (L): CA 53.757 53.757 54.132 -0.374 RESID 45 (L): CB 43.306 43.306 42.957 0.349 RESID 45 (L): H 7.708 7.708 7.547 0.161 RESID 46 (T): N 109.308 109.308 107.739 1.569 RESID 46 (T): HA 4.325 4.325 4.451 -0.126 RESID 46 (T): C 175.215 175.215 175.165 0.050 RESID 46 (T): CA 60.914 60.914 60.361 0.553 RESID 46 (T): CB 71.237 71.237 70.555 0.682 RESID 46 (T): H 8.570 8.570 7.967 0.603 RESID 47 (K): N 121.342 121.342 123.966 -2.624 RESID 47 (K): HA 3.685 3.685 3.980 -0.295 RESID 47 (K): C 178.805 178.805 178.481 0.324 RESID 47 (K): CA 60.792 60.792 59.546 1.246 RESID 47 (K): CB 32.334 32.334 32.054 0.280 RESID 47 (K): H 8.797 8.797 8.959 -0.162 RESID 48 (G): N 104.143 104.143 107.464 -3.321 RESID 48 (G): C 177.149 177.149 176.540 0.609 RESID 48 (G): CA 46.889 46.889 46.868 0.021 RESID 48 (G): H 8.715 8.715 8.398 0.317 RESID 49 (E): N 121.943 121.943 122.131 -0.188 RESID 49 (E): HA 4.090 4.090 4.129 -0.039 RESID 49 (E): C 179.886 179.886 179.337 0.549 RESID 49 (E): CA 59.183 59.183 58.856 0.327 RESID 49 (E): CB 30.690 30.690 29.276 1.414 RESID 49 (E): H 7.851 7.851 7.819 0.032 RESID 50 (I): N 121.748 121.748 120.996 0.752 RESID 50 (I): HA 3.760 3.760 3.841 -0.081 RESID 50 (I): C 177.735 177.735 178.092 -0.357 RESID 50 (I): CA 66.118 66.118 65.507 0.611 RESID 50 (I): CB 38.112 38.112 37.876 0.236 RESID 50 (I): H 8.224 8.224 7.825 0.399 RESID 51 (K): N 119.119 119.119 119.373 -0.254 RESID 51 (K): HA 4.061 4.061 4.133 -0.072 RESID 51 (K): C 179.526 179.526 178.996 0.530 RESID 51 (K): CA 61.120 61.120 59.070 2.050 RESID 51 (K): CB 31.896 31.896 31.850 0.046 RESID 51 (K): H 8.842 8.842 8.070 0.772 RESID 52 (K): N 120.252 120.252 119.959 0.293 RESID 52 (K): HA 4.194 4.194 4.043 0.151 RESID 52 (K): C 176.830 176.830 178.712 -1.882 RESID 52 (K): CA 58.750 58.750 59.701 -0.951 RESID 52 (K): CB 32.387 32.387 32.363 0.024 RESID 52 (K): H 8.208 8.208 7.939 0.269 RESID 53 (W): N 120.333 120.333 121.842 -1.509 RESID 53 (W): HA 4.189 4.189 4.430 -0.241 RESID 53 (W): C 180.266 180.266 178.651 1.615 RESID 53 (W): CA 62.719 62.719 60.819 1.900 RESID 53 (W): CB 28.154 28.154 29.374 -1.220 RESID 53 (W): H 8.132 8.132 7.857 0.275 RESID 54 (F): N 120.742 120.742 116.565 4.177 RESID 54 (F): HA 3.714 3.714 3.936 -0.222 RESID 54 (F): C 177.488 177.488 177.859 -0.371 RESID 54 (F): CA 63.893 63.893 62.048 1.845 RESID 54 (F): CB 39.402 39.402 38.495 0.907 RESID 54 (F): H 8.903 8.903 8.448 0.455 RESID 55 (S): N 113.136 113.136 115.375 -2.239 RESID 55 (S): HA 4.063 4.063 4.199 -0.136 RESID 55 (S): C 177.571 177.571 176.408 1.163 RESID 55 (S): CA 62.419 62.419 62.390 0.029 RESID 55 (S): CB 62.673 62.673 62.737 -0.064 RESID 55 (S): H 8.136 8.136 7.841 0.295 RESID 56 (D): N 122.871 122.871 122.087 0.784 RESID 56 (D): HA 4.298 4.298 4.416 -0.118 RESID 56 (D): C 178.085 178.085 178.253 -0.168 RESID 56 (D): CA 56.963 56.963 57.219 -0.256 RESID 56 (D): CB 39.721 39.721 40.468 -0.747 RESID 56 (D): H 9.091 9.091 7.647 1.444 RESID 57 (T): N 118.957 118.957 115.978 2.979 RESID 57 (T): HA 3.335 3.335 3.650 -0.315 RESID 57 (T): C 175.925 175.925 176.129 -0.204 RESID 57 (T): CA 67.064 67.064 65.515 1.549 RESID 57 (T): CB 67.387 67.387 67.638 -0.251 RESID 57 (T): H 7.926 7.926 7.800 0.126 RESID 58 (R): N 120.980 120.980 121.732 -0.752 RESID 58 (R): HA 4.201 4.201 4.263 -0.062 RESID 58 (R): C 179.536 179.536 178.146 1.390 RESID 58 (R): CA 59.976 59.976 58.191 1.785 RESID 58 (R): CB 31.394 31.394 29.602 1.792 RESID 58 (R): H 8.139 8.139 7.700 0.439 RESID 59 (Y): N 119.449 119.449 118.918 0.531 RESID 59 (Y): HA 4.144 4.144 4.358 -0.214 RESID 59 (Y): C 178.075 178.075 177.473 0.602 RESID 59 (Y): CA 61.320 61.320 60.443 0.877 RESID 59 (Y): CB 38.002 38.002 38.753 -0.751 RESID 59 (Y): H 8.004 8.004 7.596 0.408 RESID 60 (N): N 118.169 118.169 117.874 0.295 RESID 60 (N): HA 4.354 4.354 4.211 0.143 RESID 60 (N): C 177.005 177.005 177.676 -0.671 RESID 60 (N): CA 55.160 55.160 55.721 -0.561 RESID 60 (N): CB 38.292 38.292 38.221 0.071 RESID 60 (N): H 8.354 8.354 8.067 0.287 RESID 61 (Q): N 118.671 118.671 118.599 0.072 RESID 61 (Q): HA 4.141 4.141 4.052 0.089 RESID 61 (Q): C 177.046 177.046 176.657 0.389 RESID 61 (Q): CA 57.217 57.217 57.862 -0.645 RESID 61 (Q): CB 28.466 28.466 29.206 -0.740 RESID 61 (Q): H 7.971 7.971 7.775 0.196 RESID 62 (R): N 119.140 119.140 118.044 1.096 RESID 62 (R): HA 4.189 4.189 4.519 -0.330 RESID 62 (R): C 176.655 176.655 175.658 0.997 RESID 62 (R): CA 57.462 57.462 54.599 2.863 RESID 62 (R): CB 29.896 29.896 29.225 0.671 RESID 62 (R): H 7.690 7.690 7.468 0.222 RESID 63 (N): N 117.472 117.472 119.654 -2.182 RESID 63 (N): HA 4.734 4.734 3.934 0.800 RESID 63 (N): C 175.194 175.194 176.798 -1.604 RESID 63 (N): CA 53.141 53.141 56.368 -3.227 RESID 63 (N): CB 38.875 38.875 37.552 1.323 RESID 63 (N): H 8.003 8.003 7.715 0.288 RESID 64 (S): N 115.768 115.768 116.209 -0.441 RESID 64 (S): HA 4.402 4.402 4.272 0.130 RESID 64 (S): C 174.721 174.721 175.784 -1.063 RESID 64 (S): CA 58.758 58.758 60.437 -1.679 RESID 64 (S): CB 63.620 63.620 63.150 0.470 RESID 64 (S): H 7.942 7.942 8.502 -0.560 RESID 65 (K): N 122.579 122.579 119.883 2.696 RESID 65 (K): HA 4.310 4.310 4.239 0.071 RESID 65 (K): C 176.665 176.665 177.812 -1.147 RESID 65 (K): CA 56.366 56.366 57.860 -1.494 RESID 65 (K): CB 33.054 33.054 32.664 0.390 RESID 65 (K): H 8.319 8.319 8.095 0.224 RESID 66 (S): N 115.560 115.560 111.450 4.110 RESID 66 (S): HA 4.425 4.425 4.106 0.319 RESID 66 (S): CA 58.577 58.577 61.648 -3.071 RESID 66 (S): CB 63.670 63.670 61.324 2.346 RESID 66 (S): H 8.184 8.184 8.607 -0.423 RESID 67 (N): HA 4.703 4.703 4.760 -0.057 RESID 67 (N): C 175.196 175.196 175.710 -0.514 RESID 67 (N): CA 53.417 53.417 54.943 -1.526 RESID 67 (N): CB 38.593 38.593 39.396 -0.803 RESID 68 (Q): N 120.106 120.106 119.093 1.013 RESID 68 (Q): HA 4.303 4.303 4.720 -0.417 RESID 68 (Q): C 175.708 175.708 174.754 0.954 RESID 68 (Q): CA 56.172 56.172 55.019 1.153 RESID 68 (Q): CB 29.172 29.172 30.520 -1.348 RESID 68 (Q): H 8.283 8.283 8.261 0.022 RESID 69 (C): N 119.599 119.599 118.627 0.972 RESID 69 (C): HA 4.404 4.404 4.811 -0.407 RESID 69 (C): C 174.412 174.412 174.304 0.108 RESID 69 (C): CA 58.693 58.693 58.037 0.656 RESID 69 (C): CB 27.610 27.610 30.704 -3.094 RESID 69 (C): H 8.313 8.313 8.521 -0.208 RESID 70 (L): N 123.832 123.832 119.974 3.858 RESID 70 (L): HA 4.267 4.267 4.452 -0.185 RESID 70 (L): C 176.645 176.645 177.127 -0.482 RESID 70 (L): CA 55.283 55.283 55.484 -0.201 RESID 70 (L): CB 42.259 42.259 42.433 -0.174 RESID 70 (L): H 8.201 8.201 8.364 -0.163 RESID 71 (H): N 119.423 119.423 116.836 2.587 RESID 71 (H): HA 4.648 4.648 4.255 0.393 RESID 71 (H): C 174.494 174.494 174.220 0.274 RESID 71 (H): CA 55.424 55.424 56.256 -0.832 RESID 71 (H): CB 29.687 29.687 29.030 0.657 RESID 71 (H): H 8.308 8.308 8.479 -0.171 RESID 72 (L): N 122.990 122.990 120.616 2.374 RESID 72 (L): HA 4.333 4.333 4.319 0.014 RESID 72 (L): C 176.645 176.645 176.589 0.056 RESID 72 (L): CA 54.981 54.981 55.242 -0.261 RESID 72 (L): CB 42.181 42.181 42.477 -0.296 RESID 72 (L): H 8.146 8.146 8.127 0.019 RESID 73 (N): HA 4.733 4.733 4.642 0.091 RESID 73 (N): C 173.774 173.774 174.596 -0.822 RESID 73 (N): CA 53.033 53.033 53.696 -0.663 RESID 73 (N): CB 38.928 38.928 39.010 -0.082 RESID 73 (N): H 8.428 8.428 8.645 -0.217 N HA C CA CB H RESID 5 (D): 1.122 -0.473 1.130 0.130 -1.833 0.579 RESID 6 (S): -1.957 -0.116 1.376 0.569 -0.788 -0.423 RESID 7 (F): -1.833 -0.064 0.505 1.051 0.220 0.254 RESID 8 (G): -3.223 ----- -0.577 0.958 ----- -0.502 RESID 9 (I): -7.133 0.240 0.429 -0.981 1.119 0.023 RESID 10 (R): 3.403 0.383 0.704 -0.734 3.284 -0.242 RESID 11 (A): 2.413 -0.069 0.263 0.287 -0.592 0.868 RESID 12 (K): -2.495 0.025 -0.280 0.391 -0.013 -0.151 RESID 13 (K): -4.099 0.441 -0.251 -0.413 2.200 -0.209 RESID 14 (T): -5.054 0.198 -0.592 -1.194 0.144 0.455 RESID 15 (K): -2.046 0.004 0.280 -0.267 -0.093 -0.024 RESID 16 (E): 1.738 -0.005 0.496 0.770 -0.319 0.181 RESID 17 (Q): 0.411 -0.095 -0.848 0.161 -0.022 0.345 RESID 18 (L): -2.811 -0.052 0.290 0.290 -0.217 -0.159 RESID 19 (A): -0.823 -0.003 0.415 0.011 -0.077 0.217 RESID 20 (E): -3.114 0.009 0.438 -0.828 -0.251 -0.558 RESID 21 (L): 0.559 -0.349 -1.341 0.652 -2.669 0.024 RESID 22 (K): -2.103 -0.256 -0.372 0.627 -0.093 0.712 RESID 23 (V): -2.144 -0.054 0.171 -0.075 0.919 -0.268 RESID 24 (S): -2.324 -0.019 -0.041 -0.501 -0.241 -0.459 RESID 25 (Y): -2.782 -0.576 -1.265 0.190 -0.379 0.908 RESID 26 (L): -2.255 -0.023 0.319 -0.341 -0.253 -0.211 RESID 27 (K): 1.418 0.009 0.545 0.624 -0.587 -0.443 RESID 28 (N): 1.337 -0.407 -0.525 0.885 -1.141 0.326 RESID 29 (Q): 4.012 0.218 -0.472 0.305 -0.472 -0.071 RESID 30 (F): -0.879 -0.074 ----- -1.206 -0.841 0.293 RESID 31 (P): ----- -0.797 0.920 0.054 -1.094 ----- RESID 32 (H): -3.588 0.134 0.397 -0.984 -0.989 -0.141 RESID 33 (D): -0.571 -0.000 0.506 0.680 -0.423 0.363 RESID 34 (S): -0.925 -0.167 -0.234 -1.306 -0.985 1.377 RESID 35 (E): 3.517 0.726 -1.071 -1.915 -0.674 -0.664 RESID 36 (I): 0.498 -0.112 -0.430 -0.512 -2.054 0.027 RESID 37 (I): -0.454 0.238 -0.113 -0.282 0.282 0.129 RESID 38 (R): 1.830 -0.066 0.538 0.274 0.663 -0.025 RESID 39 (L): -2.328 0.087 2.347 -0.317 1.549 0.670 RESID 40 (M): 9.078 -0.075 0.092 1.018 1.875 1.066 RESID 41 (K): 0.730 -0.039 -0.199 0.740 -0.006 0.124 RESID 42 (I): -3.084 0.191 -0.833 -0.597 1.168 -0.157 RESID 43 (T): -3.335 0.304 0.276 -0.363 2.216 0.111 RESID 44 (G): 1.330 ----- -0.008 0.689 ----- 0.320 RESID 45 (L): 1.576 0.078 0.140 -0.374 0.349 0.161 RESID 46 (T): 1.569 -0.126 0.050 0.553 0.682 0.603 RESID 47 (K): -2.624 -0.295 0.324 1.246 0.280 -0.162 RESID 48 (G): -3.321 ----- 0.609 0.021 ----- 0.317 RESID 49 (E): -0.188 -0.039 0.549 0.327 1.414 0.032 RESID 50 (I): 0.752 -0.081 -0.357 0.611 0.236 0.399 RESID 51 (K): -0.254 -0.072 0.530 2.050 0.046 0.772 RESID 52 (K): 0.293 0.151 -1.882 -0.951 0.024 0.269 RESID 53 (W): -1.509 -0.241 1.615 1.900 -1.220 0.275 RESID 54 (F): 4.177 -0.222 -0.371 1.845 0.907 0.455 RESID 55 (S): -2.239 -0.136 1.163 0.029 -0.064 0.295 RESID 56 (D): 0.784 -0.118 -0.168 -0.256 -0.747 1.444 RESID 57 (T): 2.979 -0.315 -0.204 1.549 -0.251 0.126 RESID 58 (R): -0.752 -0.062 1.390 1.785 1.792 0.439 RESID 59 (Y): 0.531 -0.214 0.602 0.877 -0.751 0.408 RESID 60 (N): 0.295 0.143 -0.671 -0.561 0.071 0.287 RESID 61 (Q): 0.072 0.089 0.389 -0.645 -0.740 0.196 RESID 62 (R): 1.096 -0.330 0.997 2.863 0.671 0.222 RESID 63 (N): -2.182 0.800 -1.604 -3.227 1.323 0.288 RESID 64 (S): -0.441 0.130 -1.063 -1.679 0.470 -0.560 RESID 65 (K): 2.696 0.071 -1.147 -1.494 0.390 0.224 RESID 66 (S): 4.110 0.319 ----- -3.071 2.346 -0.423 RESID 67 (N): ----- -0.057 -0.514 -1.526 -0.803 ----- RESID 68 (Q): 1.013 -0.417 0.954 1.153 -1.348 0.022 RESID 69 (C): 0.972 -0.407 0.108 0.656 -3.094 -0.208 RESID 70 (L): 3.858 -0.185 -0.482 -0.201 -0.174 -0.163 RESID 71 (H): 2.587 0.393 0.274 -0.832 0.657 -0.171 RESID 72 (L): 2.374 0.014 0.056 -0.261 -0.296 0.019 RESID 73 (N): ----- 0.091 -0.822 -0.663 -0.082 -0.217 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 66 Average Difference: 0.148 +/- 2.682 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 67 Average Difference: 0.029 +/- 0.267 ppm DATA CS_STAT_INFO C RMS: 0.771 ppm Count: 68 Average Difference: -0.057 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 1.077 ppm Count: 70 Average Difference: -0.003 +/- 1.084 ppm DATA CS_STAT_INFO CB RMS: 1.118 ppm Count: 67 Average Difference: -0.010 +/- 1.126 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 67 Average Difference: -0.149 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.489 -0.105 RESID 4 (P): C 176.388 176.388 176.786 -0.398 RESID 4 (P): CA 63.097 63.097 62.656 0.441 RESID 4 (P): CB 32.056 32.056 32.059 -0.004 RESID 5 (D): N 120.482 120.482 125.888 -5.406 RESID 5 (D): HA 4.544 4.544 4.242 0.302 RESID 5 (D): C 176.336 176.336 175.159 1.177 RESID 5 (D): CA 54.322 54.322 54.686 -0.364 RESID 5 (D): CB 41.006 41.006 39.904 1.102 RESID 5 (D): H 8.415 8.415 8.642 -0.227 RESID 6 (S): N 115.481 115.481 118.516 -3.035 RESID 6 (S): HA 4.326 4.326 4.438 -0.112 RESID 6 (S): C 174.494 174.494 173.058 1.436 RESID 6 (S): CA 58.559 58.559 57.959 0.600 RESID 6 (S): CB 63.461 63.461 62.373 1.088 RESID 6 (S): H 8.146 8.146 7.495 0.651 RESID 7 (F): N 121.475 121.475 122.741 -1.266 RESID 7 (F): HA 4.559 4.559 4.653 -0.094 RESID 7 (F): C 176.285 176.285 176.139 0.146 RESID 7 (F): CA 58.227 58.227 56.922 1.305 RESID 7 (F): CB 39.213 39.213 40.306 -1.093 RESID 7 (F): H 8.236 8.236 7.440 0.796 RESID 8 (G): N 109.715 109.715 112.233 -2.518 RESID 8 (G): C 174.124 174.124 174.210 -0.086 RESID 8 (G): CA 45.366 45.366 44.166 1.200 RESID 8 (G): H 8.256 8.256 8.404 -0.148 RESID 9 (I): N 120.361 120.361 121.601 -1.240 RESID 9 (I): HA 4.112 4.112 4.137 -0.025 RESID 9 (I): C 176.429 176.429 176.680 -0.251 RESID 9 (I): CA 61.453 61.453 61.882 -0.429 RESID 9 (I): CB 38.386 38.386 37.468 0.918 RESID 9 (I): H 7.975 7.975 8.337 -0.362 RESID 10 (R): N 124.698 124.698 127.584 -2.886 RESID 10 (R): HA 4.326 4.326 4.451 -0.125 RESID 10 (R): C 175.925 175.925 175.852 0.073 RESID 10 (R): CA 55.824 55.824 55.485 0.339 RESID 10 (R): CB 30.482 30.482 30.570 -0.088 RESID 10 (R): H 8.407 8.407 8.699 -0.292 RESID 11 (A): N 124.966 124.966 124.565 0.401 RESID 11 (A): HA 4.273 4.273 4.045 0.228 RESID 11 (A): C 177.715 177.715 175.744 1.971 RESID 11 (A): CA 52.525 52.525 52.685 -0.160 RESID 11 (A): CB 19.094 19.094 18.290 0.804 RESID 11 (A): H 8.257 8.257 8.169 0.088 RESID 12 (K): N 120.850 120.850 120.787 0.063 RESID 12 (K): HA 4.325 4.325 4.452 -0.127 RESID 12 (K): C 176.655 176.655 175.445 1.210 RESID 12 (K): CA 56.114 56.114 55.546 0.568 RESID 12 (K): CB 32.985 32.985 34.496 -1.511 RESID 12 (K): H 8.217 8.217 8.203 0.014 RESID 13 (K): N 122.258 122.258 125.936 -3.678 RESID 13 (K): HA 4.608 4.608 4.509 0.099 RESID 13 (K): C 177.005 177.005 177.147 -0.142 RESID 13 (K): CA 55.875 55.875 56.457 -0.582 RESID 13 (K): CB 33.731 33.731 31.239 2.492 RESID 13 (K): H 8.317 8.317 8.459 -0.142 RESID 14 (T): N 113.409 113.409 117.775 -4.366 RESID 14 (T): HA 4.387 4.387 4.356 0.031 RESID 14 (T): C 175.215 175.215 175.685 -0.470 RESID 14 (T): CA 61.057 61.057 61.790 -0.733 RESID 14 (T): CB 70.754 70.754 70.617 0.137 RESID 14 (T): H 8.747 8.747 8.590 0.157 RESID 15 (K): N 120.711 120.711 120.611 0.100 RESID 15 (K): HA 3.963 3.963 3.993 -0.030 RESID 15 (K): C 178.898 178.898 179.090 -0.192 RESID 15 (K): CA 59.587 59.587 60.272 -0.685 RESID 15 (K): CB 32.016 32.016 32.208 -0.192 RESID 15 (K): H 8.804 8.804 8.632 0.172 RESID 16 (E): N 119.447 119.447 118.762 0.685 RESID 16 (E): HA 4.043 4.043 4.012 0.031 RESID 16 (E): C 179.536 179.536 178.879 0.657 RESID 16 (E): CA 60.111 60.111 59.149 0.962 RESID 16 (E): CB 28.697 28.697 29.358 -0.661 RESID 16 (E): H 8.715 8.715 8.114 0.601 RESID 17 (Q): N 119.610 119.610 119.194 0.416 RESID 17 (Q): HA 3.861 3.861 3.975 -0.114 RESID 17 (Q): C 177.725 177.725 178.212 -0.487 RESID 17 (Q): CA 58.885 58.885 58.604 0.281 RESID 17 (Q): CB 28.701 28.701 28.963 -0.262 RESID 17 (Q): H 7.811 7.811 7.622 0.189 RESID 18 (L): N 116.893 116.893 120.136 -3.243 RESID 18 (L): HA 3.584 3.584 3.572 0.012 RESID 18 (L): C 178.250 178.250 177.951 0.299 RESID 18 (L): CA 57.228 57.228 56.908 0.320 RESID 18 (L): CB 41.663 41.663 41.883 -0.220 RESID 18 (L): H 8.190 8.190 8.295 -0.105 RESID 19 (A): N 120.561 120.561 121.219 -0.658 RESID 19 (A): HA 3.987 3.987 3.895 0.092 RESID 19 (A): C 180.071 180.071 179.446 0.625 RESID 19 (A): CA 55.131 55.131 55.701 -0.570 RESID 19 (A): CB 17.921 17.921 17.727 0.194 RESID 19 (A): H 8.013 8.013 7.759 0.254 RESID 20 (E): N 115.648 115.648 118.240 -2.592 RESID 20 (E): HA 4.037 4.037 4.055 -0.018 RESID 20 (E): C 179.526 179.526 179.080 0.446 RESID 20 (E): CA 57.944 57.944 58.903 -0.959 RESID 20 (E): CB 28.860 28.860 29.020 -0.160 RESID 20 (E): H 7.165 7.165 7.892 -0.727 RESID 21 (L): N 120.140 120.140 119.831 0.309 RESID 21 (L): HA 3.558 3.558 3.917 -0.359 RESID 21 (L): C 177.344 177.344 178.851 -1.507 RESID 21 (L): CA 57.911 57.911 57.108 0.803 RESID 21 (L): CB 37.832 37.832 40.348 -2.516 RESID 21 (L): H 7.428 7.428 7.296 0.132 RESID 22 (K): N 117.352 117.352 120.037 -2.685 RESID 22 (K): HA 3.976 3.976 4.217 -0.241 RESID 22 (K): C 178.805 178.805 179.371 -0.566 RESID 22 (K): CA 60.282 60.282 59.075 1.207 RESID 22 (K): CB 32.174 32.174 31.985 0.189 RESID 22 (K): H 8.021 8.021 7.640 0.381 RESID 23 (V): N 117.470 117.470 119.352 -1.882 RESID 23 (V): HA 3.697 3.697 3.814 -0.117 RESID 23 (V): C 178.291 178.291 178.271 0.020 RESID 23 (V): CA 66.421 66.421 66.586 -0.165 RESID 23 (V): CB 31.710 31.710 30.878 0.832 RESID 23 (V): H 7.618 7.618 7.840 -0.222 RESID 24 (S): N 113.371 113.371 115.162 -1.791 RESID 24 (S): HA 4.247 4.247 4.287 -0.040 RESID 24 (S): C 177.015 177.015 176.859 0.156 RESID 24 (S): CA 61.550 61.550 61.520 0.030 RESID 24 (S): CB 62.987 62.987 62.979 0.008 RESID 24 (S): H 7.340 7.340 7.933 -0.593 RESID 25 (Y): N 120.532 120.532 123.095 -2.563 RESID 25 (Y): HA 4.252 4.252 4.946 -0.694 RESID 25 (Y): C 176.470 176.470 177.255 -0.785 RESID 25 (Y): CA 61.795 61.795 61.321 0.474 RESID 25 (Y): CB 38.611 38.611 39.102 -0.491 RESID 25 (Y): H 8.888 8.888 8.033 0.855 RESID 26 (L): N 115.079 115.079 117.930 -2.851 RESID 26 (L): HA 4.035 4.035 4.038 -0.003 RESID 26 (L): C 179.021 179.021 178.712 0.309 RESID 26 (L): CA 56.850 56.850 57.193 -0.343 RESID 26 (L): CB 41.983 41.983 42.253 -0.270 RESID 26 (L): H 7.953 7.953 7.911 0.042 RESID 27 (K): N 119.058 119.058 116.207 2.851 RESID 27 (K): HA 4.169 4.169 4.108 0.061 RESID 27 (K): C 177.375 177.375 176.948 0.427 RESID 27 (K): CA 58.501 58.501 57.947 0.555 RESID 27 (K): CB 32.633 32.633 32.996 -0.363 RESID 27 (K): H 7.503 7.503 7.766 -0.263 RESID 28 (N): N 116.296 116.296 117.318 -1.022 RESID 28 (N): HA 4.520 4.520 4.780 -0.260 RESID 28 (N): C 174.134 174.134 174.945 -0.811 RESID 28 (N): CA 53.705 53.705 53.040 0.665 RESID 28 (N): CB 39.366 39.366 39.827 -0.461 RESID 28 (N): H 8.163 8.163 7.604 0.559 RESID 29 (Q): N 123.819 123.819 123.064 0.755 RESID 29 (Q): HA 3.850 3.850 3.684 0.166 RESID 29 (Q): C 173.785 173.785 175.437 -1.652 RESID 29 (Q): CA 57.602 57.602 57.611 -0.009 RESID 29 (Q): CB 28.230 28.230 28.806 -0.577 RESID 29 (Q): H 8.560 8.560 8.492 0.068 RESID 30 (F): N 116.997 116.997 118.412 -1.415 RESID 30 (F): HA 4.742 4.742 4.781 -0.039 RESID 30 (F): CA 53.470 53.470 55.166 -1.696 RESID 30 (F): CB 39.136 39.136 39.605 -0.469 RESID 30 (F): H 8.014 8.014 7.649 0.365 RESID 31 (P): HA 3.979 3.979 4.368 -0.389 RESID 31 (P): C 177.285 177.285 175.846 1.439 RESID 31 (P): CA 62.264 62.264 62.328 -0.064 RESID 31 (P): CB 30.777 30.777 32.441 -1.665 RESID 32 (H): N 120.779 120.779 121.258 -0.479 RESID 32 (H): HA 4.575 4.575 4.411 0.164 RESID 32 (H): C 176.601 176.601 175.961 0.640 RESID 32 (H): CA 55.416 55.416 56.872 -1.456 RESID 32 (H): CB 31.396 31.396 31.245 0.151 RESID 32 (H): H 8.401 8.401 8.380 0.021 RESID 33 (D): N 124.390 124.390 123.340 1.050 RESID 33 (D): HA 4.276 4.276 4.373 -0.097 RESID 33 (D): C 178.064 178.064 177.621 0.443 RESID 33 (D): CA 58.486 58.486 56.226 2.260 RESID 33 (D): CB 40.451 40.451 40.557 -0.106 RESID 33 (D): H 8.691 8.691 8.097 0.594 RESID 34 (S): N 114.256 114.256 115.754 -1.498 RESID 34 (S): HA 4.109 4.109 4.233 -0.124 RESID 34 (S): C 176.645 176.645 176.405 0.240 RESID 34 (S): CA 60.282 60.282 61.587 -1.305 RESID 34 (S): CB 61.931 61.931 63.426 -1.495 RESID 34 (S): H 9.494 9.494 8.181 1.313 RESID 35 (E): N 126.075 126.075 122.632 3.443 RESID 35 (E): HA 4.903 4.903 4.139 0.764 RESID 35 (E): C 177.715 177.715 178.369 -0.654 RESID 35 (E): CA 56.884 56.884 58.870 -1.986 RESID 35 (E): CB 28.521 28.521 29.301 -0.780 RESID 35 (E): H 7.493 7.493 7.697 -0.204 RESID 36 (I): N 120.906 120.906 120.186 0.720 RESID 36 (I): HA 3.603 3.603 3.732 -0.129 RESID 36 (I): C 177.725 177.725 178.139 -0.414 RESID 36 (I): CA 64.945 64.945 65.175 -0.230 RESID 36 (I): CB 35.873 35.873 37.702 -1.829 RESID 36 (I): H 7.697 7.697 7.402 0.295 RESID 37 (I): N 119.451 119.451 119.381 0.070 RESID 37 (I): HA 3.959 3.959 3.716 0.243 RESID 37 (I): C 178.085 178.085 178.112 -0.027 RESID 37 (I): CA 64.734 64.734 64.145 0.589 RESID 37 (I): CB 37.781 37.781 36.541 1.240 RESID 37 (I): H 8.229 8.229 7.741 0.488 RESID 38 (R): N 122.344 122.344 119.877 2.467 RESID 38 (R): HA 3.968 3.968 4.088 -0.120 RESID 38 (R): C 179.165 179.165 179.061 0.104 RESID 38 (R): CA 59.921 59.921 59.447 0.474 RESID 38 (R): CB 30.663 30.663 30.229 0.434 RESID 38 (R): H 7.664 7.664 7.403 0.261 RESID 39 (L): N 117.479 117.479 119.844 -2.365 RESID 39 (L): HA 4.026 4.026 3.984 0.042 RESID 39 (L): C 181.316 181.316 178.924 2.392 RESID 39 (L): CA 57.580 57.580 57.911 -0.331 RESID 39 (L): CB 43.384 43.384 41.875 1.509 RESID 39 (L): H 8.629 8.629 8.254 0.375 RESID 40 (M): N 126.468 126.468 116.851 9.617 RESID 40 (M): HA 3.957 3.957 4.120 -0.163 RESID 40 (M): C 178.466 178.466 178.013 0.453 RESID 40 (M): CA 60.109 60.109 59.307 0.802 RESID 40 (M): CB 34.065 34.065 32.483 1.582 RESID 40 (M): H 9.112 9.112 8.107 1.005 RESID 41 (K): N 119.282 119.282 117.926 1.356 RESID 41 (K): HA 4.040 4.040 4.099 -0.059 RESID 41 (K): C 178.805 178.805 178.461 0.344 RESID 41 (K): CA 59.215 59.215 58.539 0.676 RESID 41 (K): CB 32.127 32.127 32.217 -0.090 RESID 41 (K): H 7.721 7.721 7.356 0.365 RESID 42 (I): N 114.582 114.582 117.890 -3.308 RESID 42 (I): HA 4.150 4.150 4.022 0.128 RESID 42 (I): C 177.365 177.365 177.903 -0.538 RESID 42 (I): CA 62.717 62.717 63.227 -0.510 RESID 42 (I): CB 38.830 38.830 37.707 1.123 RESID 42 (I): H 7.804 7.804 7.765 0.039 RESID 43 (T): N 107.511 107.511 111.422 -3.911 RESID 43 (T): HA 4.536 4.536 4.192 0.344 RESID 43 (T): C 176.120 176.120 176.062 0.058 RESID 43 (T): CA 63.136 63.136 63.785 -0.649 RESID 43 (T): CB 72.060 72.060 69.796 2.264 RESID 43 (T): H 8.313 8.313 8.261 0.052 RESID 44 (G): N 111.235 111.235 109.554 1.681 RESID 44 (G): C 174.134 174.134 174.736 -0.602 RESID 44 (G): CA 45.805 45.805 44.771 1.034 RESID 44 (G): H 8.055 8.055 7.639 0.416 RESID 45 (L): N 120.586 120.586 120.133 0.453 RESID 45 (L): HA 4.505 4.505 4.357 0.148 RESID 45 (L): C 176.634 176.634 176.612 0.022 RESID 45 (L): CA 53.757 53.757 54.528 -0.771 RESID 45 (L): CB 43.306 43.306 42.808 0.498 RESID 45 (L): H 7.708 7.708 7.542 0.166 RESID 46 (T): N 109.308 109.308 107.391 1.917 RESID 46 (T): HA 4.325 4.325 4.534 -0.209 RESID 46 (T): C 175.215 175.215 175.654 -0.439 RESID 46 (T): CA 60.914 60.914 60.491 0.423 RESID 46 (T): CB 71.237 71.237 70.998 0.239 RESID 46 (T): H 8.570 8.570 8.138 0.432 RESID 47 (K): N 121.342 121.342 122.624 -1.282 RESID 47 (K): HA 3.685 3.685 4.013 -0.328 RESID 47 (K): C 178.805 178.805 178.977 -0.172 RESID 47 (K): CA 60.792 60.792 59.974 0.818 RESID 47 (K): CB 32.334 32.334 31.999 0.335 RESID 47 (K): H 8.797 8.797 8.822 -0.025 RESID 48 (G): N 104.143 104.143 105.829 -1.686 RESID 48 (G): C 177.149 177.149 176.377 0.772 RESID 48 (G): CA 46.889 46.889 46.560 0.329 RESID 48 (G): H 8.715 8.715 8.400 0.315 RESID 49 (E): N 121.943 121.943 122.694 -0.751 RESID 49 (E): HA 4.090 4.090 4.038 0.052 RESID 49 (E): C 179.886 179.886 179.200 0.686 RESID 49 (E): CA 59.183 59.183 59.427 -0.244 RESID 49 (E): CB 30.690 30.690 29.432 1.258 RESID 49 (E): H 7.851 7.851 7.587 0.264 RESID 50 (I): N 121.748 121.748 119.467 2.281 RESID 50 (I): HA 3.760 3.760 3.793 -0.033 RESID 50 (I): C 177.735 177.735 178.140 -0.405 RESID 50 (I): CA 66.118 66.118 65.128 0.990 RESID 50 (I): CB 38.112 38.112 37.826 0.286 RESID 50 (I): H 8.224 8.224 7.798 0.426 RESID 51 (K): N 119.119 119.119 120.161 -1.042 RESID 51 (K): HA 4.061 4.061 4.086 -0.025 RESID 51 (K): C 179.526 179.526 179.184 0.342 RESID 51 (K): CA 61.120 61.120 60.257 0.863 RESID 51 (K): CB 31.896 31.896 32.194 -0.298 RESID 51 (K): H 8.842 8.842 7.683 1.159 RESID 52 (K): N 120.252 120.252 119.032 1.220 RESID 52 (K): HA 4.194 4.194 4.122 0.072 RESID 52 (K): C 176.830 176.830 179.042 -2.212 RESID 52 (K): CA 58.750 58.750 58.919 -0.169 RESID 52 (K): CB 32.387 32.387 31.915 0.473 RESID 52 (K): H 8.208 8.208 8.007 0.201 RESID 53 (W): N 120.333 120.333 122.793 -2.460 RESID 53 (W): HA 4.189 4.189 4.253 -0.064 RESID 53 (W): C 180.266 180.266 178.119 2.147 RESID 53 (W): CA 62.719 62.719 61.709 1.010 RESID 53 (W): CB 28.154 28.154 29.360 -1.206 RESID 53 (W): H 8.132 8.132 7.798 0.334 RESID 54 (F): N 120.742 120.742 116.268 4.474 RESID 54 (F): HA 3.714 3.714 4.104 -0.390 RESID 54 (F): C 177.488 177.488 178.376 -0.888 RESID 54 (F): CA 63.893 63.893 62.113 1.780 RESID 54 (F): CB 39.402 39.402 38.878 0.524 RESID 54 (F): H 8.903 8.903 8.200 0.703 RESID 55 (S): N 113.136 113.136 114.730 -1.594 RESID 55 (S): HA 4.063 4.063 4.182 -0.119 RESID 55 (S): C 177.571 177.571 176.409 1.162 RESID 55 (S): CA 62.419 62.419 61.983 0.436 RESID 55 (S): CB 62.673 62.673 63.280 -0.607 RESID 55 (S): H 8.136 8.136 8.330 -0.194 RESID 56 (D): N 122.871 122.871 120.318 2.553 RESID 56 (D): HA 4.298 4.298 4.549 -0.251 RESID 56 (D): C 178.085 178.085 178.354 -0.269 RESID 56 (D): CA 56.963 56.963 57.077 -0.114 RESID 56 (D): CB 39.721 39.721 41.072 -1.351 RESID 56 (D): H 9.091 9.091 7.759 1.332 RESID 57 (T): N 118.957 118.957 116.974 1.983 RESID 57 (T): HA 3.335 3.335 3.605 -0.270 RESID 57 (T): C 175.925 175.925 175.834 0.091 RESID 57 (T): CA 67.064 67.064 66.335 0.729 RESID 57 (T): CB 67.387 67.387 67.643 -0.256 RESID 57 (T): H 7.926 7.926 7.781 0.145 RESID 58 (R): N 120.980 120.980 120.960 0.020 RESID 58 (R): HA 4.201 4.201 4.212 -0.011 RESID 58 (R): C 179.536 179.536 178.189 1.347 RESID 58 (R): CA 59.976 59.976 59.015 0.961 RESID 58 (R): CB 31.394 31.394 29.810 1.584 RESID 58 (R): H 8.139 8.139 7.501 0.638 RESID 59 (Y): N 119.449 119.449 118.398 1.051 RESID 59 (Y): HA 4.144 4.144 4.368 -0.224 RESID 59 (Y): C 178.075 178.075 177.150 0.925 RESID 59 (Y): CA 61.320 61.320 60.918 0.402 RESID 59 (Y): CB 38.002 38.002 38.771 -0.769 RESID 59 (Y): H 8.004 8.004 7.457 0.547 RESID 60 (N): N 118.169 118.169 117.328 0.841 RESID 60 (N): HA 4.354 4.354 4.361 -0.007 RESID 60 (N): C 177.005 177.005 177.595 -0.590 RESID 60 (N): CA 55.160 55.160 55.594 -0.434 RESID 60 (N): CB 38.292 38.292 37.713 0.579 RESID 60 (N): H 8.354 8.354 7.982 0.372 RESID 61 (Q): N 118.671 118.671 116.771 1.900 RESID 61 (Q): HA 4.141 4.141 4.102 0.039 RESID 61 (Q): C 177.046 177.046 177.333 -0.287 RESID 61 (Q): CA 57.217 57.217 56.918 0.299 RESID 61 (Q): CB 28.466 28.466 28.172 0.294 RESID 61 (Q): H 7.971 7.971 7.836 0.135 RESID 62 (R): N 119.140 119.140 117.294 1.846 RESID 62 (R): HA 4.189 4.189 4.129 0.060 RESID 62 (R): C 176.655 176.655 176.867 -0.212 RESID 62 (R): CA 57.462 57.462 57.054 0.408 RESID 62 (R): CB 29.896 29.896 30.272 -0.376 RESID 62 (R): H 7.690 7.690 7.348 0.342 RESID 63 (N): N 117.472 117.472 117.973 -0.501 RESID 63 (N): HA 4.734 4.734 4.678 0.056 RESID 63 (N): C 175.194 175.194 175.642 -0.448 RESID 63 (N): CA 53.141 53.141 52.616 0.525 RESID 63 (N): CB 38.875 38.875 39.580 -0.705 RESID 63 (N): H 8.003 8.003 7.322 0.681 RESID 64 (S): N 115.768 115.768 120.708 -4.940 RESID 64 (S): HA 4.402 4.402 4.293 0.109 RESID 64 (S): C 174.721 174.721 175.771 -1.050 RESID 64 (S): CA 58.758 58.758 60.165 -1.407 RESID 64 (S): CB 63.620 63.620 63.222 0.398 RESID 64 (S): H 7.942 7.942 8.914 -0.972 RESID 65 (K): N 122.579 122.579 123.292 -0.713 RESID 65 (K): HA 4.310 4.310 4.346 -0.036 RESID 65 (K): C 176.665 176.665 175.267 1.398 RESID 65 (K): CA 56.366 56.366 55.583 0.784 RESID 65 (K): CB 33.054 33.054 31.190 1.864 RESID 65 (K): H 8.319 8.319 7.950 0.369 RESID 66 (S): N 115.560 115.560 118.854 -3.294 RESID 66 (S): HA 4.425 4.425 4.500 -0.075 RESID 66 (S): CA 58.577 58.577 57.349 1.228 RESID 66 (S): CB 63.670 63.670 62.558 1.112 RESID 66 (S): H 8.184 8.184 7.969 0.215 RESID 67 (N): HA 4.703 4.703 4.651 0.052 RESID 67 (N): C 175.196 175.196 175.063 0.133 RESID 67 (N): CA 53.417 53.417 54.345 -0.928 RESID 67 (N): CB 38.593 38.593 39.146 -0.553 RESID 68 (Q): N 120.106 120.106 119.243 0.863 RESID 68 (Q): HA 4.303 4.303 4.330 -0.027 RESID 68 (Q): C 175.708 175.708 175.960 -0.252 RESID 68 (Q): CA 56.172 56.172 55.659 0.513 RESID 68 (Q): CB 29.172 29.172 27.176 1.996 RESID 68 (Q): H 8.283 8.283 7.721 0.562 RESID 69 (C): N 119.599 119.599 122.803 -3.204 RESID 69 (C): HA 4.404 4.404 3.903 0.501 RESID 69 (C): C 174.412 174.412 175.381 -0.969 RESID 69 (C): CA 58.693 58.693 59.685 -0.992 RESID 69 (C): CB 27.610 27.610 28.283 -0.673 RESID 69 (C): H 8.313 8.313 8.877 -0.564 RESID 70 (L): N 123.832 123.832 119.631 4.201 RESID 70 (L): HA 4.267 4.267 3.848 0.419 RESID 70 (L): C 176.645 176.645 175.717 0.928 RESID 70 (L): CA 55.283 55.283 56.784 -1.501 RESID 70 (L): CB 42.259 42.259 40.948 1.311 RESID 70 (L): H 8.201 8.201 8.430 -0.229 RESID 71 (H): N 119.423 119.423 120.056 -0.633 RESID 71 (H): HA 4.648 4.648 4.475 0.173 RESID 71 (H): C 174.494 174.494 174.889 -0.395 RESID 71 (H): CA 55.424 55.424 57.139 -1.715 RESID 71 (H): CB 29.687 29.687 29.852 -0.165 RESID 71 (H): H 8.308 8.308 7.637 0.671 RESID 72 (L): N 122.990 122.990 123.670 -0.680 RESID 72 (L): HA 4.333 4.333 4.687 -0.354 RESID 72 (L): C 176.645 176.645 175.950 0.695 RESID 72 (L): CA 54.981 54.981 54.004 0.977 RESID 72 (L): CB 42.181 42.181 43.300 -1.119 RESID 72 (L): H 8.146 8.146 8.183 -0.037 RESID 73 (N): HA 4.733 4.733 4.888 -0.155 RESID 73 (N): C 173.774 173.774 174.875 -1.101 RESID 73 (N): CA 53.033 53.033 52.746 0.287 RESID 73 (N): CB 38.928 38.928 39.331 -0.403 RESID 73 (N): H 8.428 8.428 8.430 -0.002 N HA C CA CB H RESID 5 (D): -5.406 0.302 1.177 -0.364 1.102 -0.227 RESID 6 (S): -3.035 -0.112 1.436 0.600 1.088 0.651 RESID 7 (F): -1.266 -0.094 0.146 1.305 -1.093 0.796 RESID 8 (G): -2.518 ----- -0.086 1.200 ----- -0.148 RESID 9 (I): -1.240 -0.025 -0.251 -0.429 0.918 -0.362 RESID 10 (R): -2.886 -0.125 0.073 0.339 -0.088 -0.292 RESID 11 (A): 0.401 0.228 1.971 -0.160 0.804 0.088 RESID 12 (K): 0.063 -0.127 1.210 0.568 -1.511 0.014 RESID 13 (K): -3.678 0.099 -0.142 -0.582 2.492 -0.142 RESID 14 (T): -4.366 0.031 -0.470 -0.733 0.137 0.157 RESID 15 (K): 0.100 -0.030 -0.192 -0.685 -0.192 0.172 RESID 16 (E): 0.685 0.031 0.657 0.962 -0.661 0.601 RESID 17 (Q): 0.416 -0.114 -0.487 0.281 -0.262 0.189 RESID 18 (L): -3.243 0.012 0.299 0.320 -0.220 -0.105 RESID 19 (A): -0.658 0.092 0.625 -0.570 0.194 0.254 RESID 20 (E): -2.592 -0.018 0.446 -0.959 -0.160 -0.727 RESID 21 (L): 0.309 -0.359 -1.507 0.803 -2.516 0.132 RESID 22 (K): -2.685 -0.241 -0.566 1.207 0.189 0.381 RESID 23 (V): -1.882 -0.117 0.020 -0.165 0.832 -0.222 RESID 24 (S): -1.791 -0.040 0.156 0.030 0.008 -0.593 RESID 25 (Y): -2.563 -0.694 -0.785 0.474 -0.491 0.855 RESID 26 (L): -2.851 -0.003 0.309 -0.343 -0.270 0.042 RESID 27 (K): 2.851 0.061 0.427 0.555 -0.363 -0.263 RESID 28 (N): -1.022 -0.260 -0.811 0.665 -0.461 0.559 RESID 29 (Q): 0.755 0.166 -1.652 -0.009 -0.577 0.068 RESID 30 (F): -1.415 -0.039 ----- -1.696 -0.469 0.365 RESID 31 (P): ----- -0.389 1.439 -0.064 -1.665 ----- RESID 32 (H): -0.479 0.164 0.640 -1.456 0.151 0.021 RESID 33 (D): 1.050 -0.097 0.443 2.260 -0.106 0.594 RESID 34 (S): -1.498 -0.124 0.240 -1.305 -1.495 1.313 RESID 35 (E): 3.443 0.764 -0.654 -1.986 -0.780 -0.204 RESID 36 (I): 0.720 -0.129 -0.414 -0.230 -1.829 0.295 RESID 37 (I): 0.070 0.243 -0.027 0.589 1.240 0.488 RESID 38 (R): 2.467 -0.120 0.104 0.474 0.434 0.261 RESID 39 (L): -2.365 0.042 2.392 -0.331 1.509 0.375 RESID 40 (M): 9.617 -0.163 0.453 0.802 1.582 1.005 RESID 41 (K): 1.356 -0.059 0.344 0.676 -0.090 0.365 RESID 42 (I): -3.308 0.128 -0.538 -0.510 1.123 0.039 RESID 43 (T): -3.911 0.344 0.058 -0.649 2.264 0.052 RESID 44 (G): 1.681 ----- -0.602 1.034 ----- 0.416 RESID 45 (L): 0.453 0.148 0.022 -0.771 0.498 0.166 RESID 46 (T): 1.917 -0.209 -0.439 0.423 0.239 0.432 RESID 47 (K): -1.282 -0.328 -0.172 0.818 0.335 -0.025 RESID 48 (G): -1.686 ----- 0.772 0.329 ----- 0.315 RESID 49 (E): -0.751 0.052 0.686 -0.244 1.258 0.264 RESID 50 (I): 2.281 -0.033 -0.405 0.990 0.286 0.426 RESID 51 (K): -1.042 -0.025 0.342 0.863 -0.298 1.159 RESID 52 (K): 1.220 0.072 -2.212 -0.169 0.473 0.201 RESID 53 (W): -2.460 -0.064 2.147 1.010 -1.206 0.334 RESID 54 (F): 4.474 -0.390 -0.888 1.780 0.524 0.703 RESID 55 (S): -1.594 -0.119 1.162 0.436 -0.607 -0.194 RESID 56 (D): 2.553 -0.251 -0.269 -0.114 -1.351 1.332 RESID 57 (T): 1.983 -0.270 0.091 0.729 -0.256 0.145 RESID 58 (R): 0.020 -0.011 1.347 0.961 1.584 0.638 RESID 59 (Y): 1.051 -0.224 0.925 0.402 -0.769 0.547 RESID 60 (N): 0.841 -0.007 -0.590 -0.434 0.579 0.372 RESID 61 (Q): 1.900 0.039 -0.287 0.299 0.294 0.135 RESID 62 (R): 1.846 0.060 -0.212 0.408 -0.376 0.342 RESID 63 (N): -0.501 0.056 -0.448 0.525 -0.705 0.681 RESID 64 (S): -4.940 0.109 -1.050 -1.407 0.398 -0.972 RESID 65 (K): -0.713 -0.036 1.398 0.784 1.864 0.369 RESID 66 (S): -3.294 -0.075 ----- 1.228 1.112 0.215 RESID 67 (N): ----- 0.052 0.133 -0.928 -0.553 ----- RESID 68 (Q): 0.863 -0.027 -0.252 0.513 1.996 0.562 RESID 69 (C): -3.204 0.501 -0.969 -0.992 -0.673 -0.564 RESID 70 (L): 4.201 0.419 0.928 -1.501 1.311 -0.229 RESID 71 (H): -0.633 0.173 -0.395 -1.715 -0.165 0.671 RESID 72 (L): -0.680 -0.354 0.695 0.977 -1.119 -0.037 RESID 73 (N): ----- -0.155 -1.101 0.287 -0.403 -0.002 DATA CS_STAT_INFO N RMS: 2.549 ppm Count: 66 Average Difference: 0.422 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 67 Average Difference: 0.026 +/- 0.220 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 68 Average Difference: -0.095 +/- 0.868 ppm DATA CS_STAT_INFO CA RMS: 0.872 ppm Count: 70 Average Difference: -0.112 +/- 0.871 ppm DATA CS_STAT_INFO CB RMS: 1.005 ppm Count: 67 Average Difference: -0.075 +/- 1.010 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 67 Average Difference: -0.228 +/- 0.441 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.414 -0.030 RESID 4 (P): C 176.388 176.388 175.941 0.447 RESID 4 (P): CA 63.097 63.097 62.956 0.141 RESID 4 (P): CB 32.056 32.056 32.061 -0.005 RESID 5 (D): N 120.482 120.482 117.684 2.798 RESID 5 (D): HA 4.544 4.544 4.498 0.046 RESID 5 (D): C 176.336 176.336 175.555 0.781 RESID 5 (D): CA 54.322 54.322 54.493 -0.171 RESID 5 (D): CB 41.006 41.006 40.862 0.144 RESID 5 (D): H 8.415 8.415 8.325 0.090 RESID 6 (S): N 115.481 115.481 116.270 -0.789 RESID 6 (S): HA 4.326 4.326 4.509 -0.183 RESID 6 (S): C 174.494 174.494 174.805 -0.311 RESID 6 (S): CA 58.559 58.559 58.295 0.264 RESID 6 (S): CB 63.461 63.461 63.570 -0.109 RESID 6 (S): H 8.146 8.146 8.326 -0.180 RESID 7 (F): N 121.475 121.475 129.200 -7.725 RESID 7 (F): HA 4.559 4.559 4.379 0.180 RESID 7 (F): C 176.285 176.285 176.528 -0.243 RESID 7 (F): CA 58.227 58.227 57.152 1.075 RESID 7 (F): CB 39.213 39.213 38.760 0.453 RESID 7 (F): H 8.236 8.236 8.998 -0.762 RESID 8 (G): N 109.715 109.715 117.894 -8.179 RESID 8 (G): C 174.124 174.124 174.492 -0.368 RESID 8 (G): CA 45.366 45.366 45.837 -0.471 RESID 8 (G): H 8.256 8.256 8.232 0.024 RESID 9 (I): N 120.361 120.361 124.007 -3.646 RESID 9 (I): HA 4.112 4.112 3.937 0.175 RESID 9 (I): C 176.429 176.429 175.466 0.963 RESID 9 (I): CA 61.453 61.453 61.734 -0.281 RESID 9 (I): CB 38.386 38.386 36.223 2.163 RESID 9 (I): H 7.975 7.975 7.854 0.121 RESID 10 (R): N 124.698 124.698 127.492 -2.794 RESID 10 (R): HA 4.326 4.326 4.303 0.023 RESID 10 (R): C 175.925 175.925 176.924 -0.999 RESID 10 (R): CA 55.824 55.824 56.363 -0.539 RESID 10 (R): CB 30.482 30.482 31.000 -0.518 RESID 10 (R): H 8.407 8.407 8.398 0.009 RESID 11 (A): N 124.966 124.966 122.360 2.606 RESID 11 (A): HA 4.273 4.273 3.873 0.400 RESID 11 (A): C 177.715 177.715 177.285 0.430 RESID 11 (A): CA 52.525 52.525 53.806 -1.281 RESID 11 (A): CB 19.094 19.094 17.136 1.958 RESID 11 (A): H 8.257 8.257 8.379 -0.122 RESID 12 (K): N 120.850 120.850 124.536 -3.686 RESID 12 (K): HA 4.325 4.325 4.146 0.179 RESID 12 (K): C 176.655 176.655 175.772 0.883 RESID 12 (K): CA 56.114 56.114 56.599 -0.485 RESID 12 (K): CB 32.985 32.985 32.345 0.640 RESID 12 (K): H 8.217 8.217 7.996 0.221 RESID 13 (K): N 122.258 122.258 126.210 -3.952 RESID 13 (K): HA 4.608 4.608 4.655 -0.047 RESID 13 (K): C 177.005 177.005 176.730 0.275 RESID 13 (K): CA 55.875 55.875 55.205 0.670 RESID 13 (K): CB 33.731 33.731 34.105 -0.374 RESID 13 (K): H 8.317 8.317 8.375 -0.058 RESID 14 (T): N 113.409 113.409 117.807 -4.398 RESID 14 (T): HA 4.387 4.387 4.416 -0.029 RESID 14 (T): C 175.215 175.215 175.468 -0.253 RESID 14 (T): CA 61.057 61.057 61.489 -0.432 RESID 14 (T): CB 70.754 70.754 70.640 0.114 RESID 14 (T): H 8.747 8.747 8.917 -0.170 RESID 15 (K): N 120.711 120.711 122.292 -1.581 RESID 15 (K): HA 3.963 3.963 3.974 -0.011 RESID 15 (K): C 178.898 178.898 178.589 0.309 RESID 15 (K): CA 59.587 59.587 59.687 -0.100 RESID 15 (K): CB 32.016 32.016 31.864 0.152 RESID 15 (K): H 8.804 8.804 8.738 0.066 RESID 16 (E): N 119.447 119.447 116.184 3.263 RESID 16 (E): HA 4.043 4.043 4.010 0.033 RESID 16 (E): C 179.536 179.536 178.811 0.725 RESID 16 (E): CA 60.111 60.111 59.279 0.832 RESID 16 (E): CB 28.697 28.697 28.366 0.331 RESID 16 (E): H 8.715 8.715 8.764 -0.049 RESID 17 (Q): N 119.610 119.610 119.784 -0.174 RESID 17 (Q): HA 3.861 3.861 4.014 -0.153 RESID 17 (Q): C 177.725 177.725 178.463 -0.738 RESID 17 (Q): CA 58.885 58.885 58.453 0.432 RESID 17 (Q): CB 28.701 28.701 28.699 0.002 RESID 17 (Q): H 7.811 7.811 7.613 0.198 RESID 18 (L): N 116.893 116.893 119.332 -2.439 RESID 18 (L): HA 3.584 3.584 3.680 -0.096 RESID 18 (L): C 178.250 178.250 178.737 -0.487 RESID 18 (L): CA 57.228 57.228 57.141 0.087 RESID 18 (L): CB 41.663 41.663 41.467 0.196 RESID 18 (L): H 8.190 8.190 7.701 0.489 RESID 19 (A): N 120.561 120.561 121.919 -1.358 RESID 19 (A): HA 3.987 3.987 3.949 0.038 RESID 19 (A): C 180.071 180.071 179.661 0.410 RESID 19 (A): CA 55.131 55.131 55.431 -0.300 RESID 19 (A): CB 17.921 17.921 17.967 -0.046 RESID 19 (A): H 8.013 8.013 7.989 0.024 RESID 20 (E): N 115.648 115.648 118.230 -2.582 RESID 20 (E): HA 4.037 4.037 4.021 0.016 RESID 20 (E): C 179.526 179.526 179.159 0.367 RESID 20 (E): CA 57.944 57.944 58.692 -0.748 RESID 20 (E): CB 28.860 28.860 29.050 -0.190 RESID 20 (E): H 7.165 7.165 7.597 -0.432 RESID 21 (L): N 120.140 120.140 119.625 0.515 RESID 21 (L): HA 3.558 3.558 3.740 -0.182 RESID 21 (L): C 177.344 177.344 178.908 -1.564 RESID 21 (L): CA 57.911 57.911 57.257 0.654 RESID 21 (L): CB 37.832 37.832 40.474 -2.642 RESID 21 (L): H 7.428 7.428 7.333 0.095 RESID 22 (K): N 117.352 117.352 119.464 -2.112 RESID 22 (K): HA 3.976 3.976 4.387 -0.411 RESID 22 (K): C 178.805 178.805 179.242 -0.437 RESID 22 (K): CA 60.282 60.282 59.614 0.668 RESID 22 (K): CB 32.174 32.174 32.437 -0.263 RESID 22 (K): H 8.021 8.021 7.550 0.471 RESID 23 (V): N 117.470 117.470 120.293 -2.823 RESID 23 (V): HA 3.697 3.697 3.779 -0.082 RESID 23 (V): C 178.291 178.291 178.035 0.256 RESID 23 (V): CA 66.421 66.421 66.402 0.019 RESID 23 (V): CB 31.710 31.710 30.858 0.852 RESID 23 (V): H 7.618 7.618 7.873 -0.255 RESID 24 (S): N 113.371 113.371 115.489 -2.118 RESID 24 (S): HA 4.247 4.247 4.248 -0.001 RESID 24 (S): C 177.015 177.015 176.868 0.147 RESID 24 (S): CA 61.550 61.550 61.820 -0.270 RESID 24 (S): CB 62.987 62.987 63.076 -0.089 RESID 24 (S): H 7.340 7.340 7.860 -0.520 RESID 25 (Y): N 120.532 120.532 123.241 -2.709 RESID 25 (Y): HA 4.252 4.252 4.981 -0.729 RESID 25 (Y): C 176.470 176.470 177.407 -0.937 RESID 25 (Y): CA 61.795 61.795 61.358 0.437 RESID 25 (Y): CB 38.611 38.611 38.792 -0.181 RESID 25 (Y): H 8.888 8.888 8.028 0.860 RESID 26 (L): N 115.079 115.079 117.106 -2.027 RESID 26 (L): HA 4.035 4.035 3.929 0.106 RESID 26 (L): C 179.021 179.021 178.600 0.421 RESID 26 (L): CA 56.850 56.850 56.858 -0.009 RESID 26 (L): CB 41.983 41.983 41.992 -0.008 RESID 26 (L): H 7.953 7.953 8.033 -0.080 RESID 27 (K): N 119.058 119.058 117.935 1.123 RESID 27 (K): HA 4.169 4.169 4.195 -0.026 RESID 27 (K): C 177.375 177.375 176.666 0.709 RESID 27 (K): CA 58.501 58.501 57.955 0.546 RESID 27 (K): CB 32.633 32.633 33.742 -1.109 RESID 27 (K): H 7.503 7.503 7.724 -0.221 RESID 28 (N): N 116.296 116.296 117.372 -1.076 RESID 28 (N): HA 4.520 4.520 4.905 -0.385 RESID 28 (N): C 174.134 174.134 174.628 -0.494 RESID 28 (N): CA 53.705 53.705 52.353 1.352 RESID 28 (N): CB 39.366 39.366 40.081 -0.715 RESID 28 (N): H 8.163 8.163 8.307 -0.144 RESID 29 (Q): N 123.819 123.819 120.953 2.866 RESID 29 (Q): HA 3.850 3.850 4.096 -0.246 RESID 29 (Q): C 173.785 173.785 174.792 -1.007 RESID 29 (Q): CA 57.602 57.602 57.738 -0.136 RESID 29 (Q): CB 28.230 28.230 28.831 -0.601 RESID 29 (Q): H 8.560 8.560 8.563 -0.003 RESID 30 (F): N 116.997 116.997 116.533 0.464 RESID 30 (F): HA 4.742 4.742 4.659 0.083 RESID 30 (F): CA 53.470 53.470 55.128 -1.658 RESID 30 (F): CB 39.136 39.136 38.959 0.177 RESID 30 (F): H 8.014 8.014 7.804 0.210 RESID 31 (P): HA 3.979 3.979 4.609 -0.630 RESID 31 (P): C 177.285 177.285 175.917 1.368 RESID 31 (P): CA 62.264 62.264 61.981 0.283 RESID 31 (P): CB 30.777 30.777 32.762 -1.985 RESID 32 (H): N 120.779 120.779 118.211 2.568 RESID 32 (H): HA 4.575 4.575 4.562 0.013 RESID 32 (H): C 176.601 176.601 176.364 0.237 RESID 32 (H): CA 55.416 55.416 56.170 -0.754 RESID 32 (H): CB 31.396 31.396 31.117 0.279 RESID 32 (H): H 8.401 8.401 8.495 -0.094 RESID 33 (D): N 124.390 124.390 121.170 3.220 RESID 33 (D): HA 4.276 4.276 4.411 -0.135 RESID 33 (D): C 178.064 178.064 177.972 0.092 RESID 33 (D): CA 58.486 58.486 57.591 0.895 RESID 33 (D): CB 40.451 40.451 41.139 -0.688 RESID 33 (D): H 8.691 8.691 8.751 -0.060 RESID 34 (S): N 114.256 114.256 115.183 -0.927 RESID 34 (S): HA 4.109 4.109 4.114 -0.005 RESID 34 (S): C 176.645 176.645 176.089 0.556 RESID 34 (S): CA 60.282 60.282 61.321 -1.038 RESID 34 (S): CB 61.931 61.931 62.713 -0.782 RESID 34 (S): H 9.494 9.494 8.689 0.805 RESID 35 (E): N 126.075 126.075 122.649 3.426 RESID 35 (E): HA 4.903 4.903 4.094 0.809 RESID 35 (E): C 177.715 177.715 178.569 -0.854 RESID 35 (E): CA 56.884 56.884 59.064 -2.180 RESID 35 (E): CB 28.521 28.521 29.175 -0.654 RESID 35 (E): H 7.493 7.493 8.226 -0.733 RESID 36 (I): N 120.906 120.906 119.927 0.979 RESID 36 (I): HA 3.603 3.603 3.764 -0.161 RESID 36 (I): C 177.725 177.725 178.236 -0.511 RESID 36 (I): CA 64.945 64.945 65.212 -0.267 RESID 36 (I): CB 35.873 35.873 37.931 -2.058 RESID 36 (I): H 7.697 7.697 7.529 0.168 RESID 37 (I): N 119.451 119.451 119.733 -0.282 RESID 37 (I): HA 3.959 3.959 3.613 0.346 RESID 37 (I): C 178.085 178.085 177.833 0.252 RESID 37 (I): CA 64.734 64.734 65.373 -0.639 RESID 37 (I): CB 37.781 37.781 37.461 0.320 RESID 37 (I): H 8.229 8.229 7.917 0.312 RESID 38 (R): N 122.344 122.344 120.295 2.049 RESID 38 (R): HA 3.968 3.968 4.013 -0.045 RESID 38 (R): C 179.165 179.165 178.747 0.418 RESID 38 (R): CA 59.921 59.921 59.655 0.266 RESID 38 (R): CB 30.663 30.663 30.183 0.480 RESID 38 (R): H 7.664 7.664 7.579 0.085 RESID 39 (L): N 117.479 117.479 119.363 -1.884 RESID 39 (L): HA 4.026 4.026 3.935 0.091 RESID 39 (L): C 181.316 181.316 179.357 1.959 RESID 39 (L): CA 57.580 57.580 57.639 -0.059 RESID 39 (L): CB 43.384 43.384 41.753 1.631 RESID 39 (L): H 8.629 8.629 8.121 0.508 RESID 40 (M): N 126.468 126.468 117.173 9.295 RESID 40 (M): HA 3.957 3.957 4.191 -0.234 RESID 40 (M): C 178.466 178.466 178.669 -0.203 RESID 40 (M): CA 60.109 60.109 59.247 0.862 RESID 40 (M): CB 34.065 34.065 32.438 1.627 RESID 40 (M): H 9.112 9.112 8.061 1.051 RESID 41 (K): N 119.282 119.282 119.022 0.260 RESID 41 (K): HA 4.040 4.040 4.109 -0.069 RESID 41 (K): C 178.805 178.805 178.450 0.355 RESID 41 (K): CA 59.215 59.215 58.642 0.574 RESID 41 (K): CB 32.127 32.127 32.383 -0.257 RESID 41 (K): H 7.721 7.721 7.507 0.214 RESID 42 (I): N 114.582 114.582 118.427 -3.845 RESID 42 (I): HA 4.150 4.150 4.004 0.146 RESID 42 (I): C 177.365 177.365 177.760 -0.395 RESID 42 (I): CA 62.717 62.717 62.945 -0.228 RESID 42 (I): CB 38.830 38.830 37.712 1.118 RESID 42 (I): H 7.804 7.804 7.988 -0.184 RESID 43 (T): N 107.511 107.511 111.074 -3.563 RESID 43 (T): HA 4.536 4.536 4.291 0.245 RESID 43 (T): C 176.120 176.120 175.772 0.348 RESID 43 (T): CA 63.136 63.136 63.362 -0.226 RESID 43 (T): CB 72.060 72.060 70.411 1.649 RESID 43 (T): H 8.313 8.313 7.999 0.314 RESID 44 (G): N 111.235 111.235 109.187 2.048 RESID 44 (G): C 174.134 174.134 174.040 0.094 RESID 44 (G): CA 45.805 45.805 44.703 1.102 RESID 44 (G): H 8.055 8.055 7.875 0.180 RESID 45 (L): N 120.586 120.586 121.165 -0.579 RESID 45 (L): HA 4.505 4.505 4.551 -0.046 RESID 45 (L): C 176.634 176.634 176.932 -0.298 RESID 45 (L): CA 53.757 53.757 54.132 -0.375 RESID 45 (L): CB 43.306 43.306 43.126 0.180 RESID 45 (L): H 7.708 7.708 7.732 -0.024 RESID 46 (T): N 109.308 109.308 108.955 0.353 RESID 46 (T): HA 4.325 4.325 4.621 -0.296 RESID 46 (T): C 175.215 175.215 175.624 -0.409 RESID 46 (T): CA 60.914 60.914 60.429 0.485 RESID 46 (T): CB 71.237 71.237 71.043 0.194 RESID 46 (T): H 8.570 8.570 8.485 0.085 RESID 47 (K): N 121.342 121.342 123.063 -1.721 RESID 47 (K): HA 3.685 3.685 3.987 -0.302 RESID 47 (K): C 178.805 178.805 178.459 0.346 RESID 47 (K): CA 60.792 60.792 60.429 0.362 RESID 47 (K): CB 32.334 32.334 32.132 0.202 RESID 47 (K): H 8.797 8.797 8.526 0.271 RESID 48 (G): N 104.143 104.143 106.606 -2.463 RESID 48 (G): C 177.149 177.149 176.356 0.793 RESID 48 (G): CA 46.889 46.889 46.908 -0.019 RESID 48 (G): H 8.715 8.715 8.595 0.120 RESID 49 (E): N 121.943 121.943 122.175 -0.232 RESID 49 (E): HA 4.090 4.090 4.030 0.060 RESID 49 (E): C 179.886 179.886 179.294 0.592 RESID 49 (E): CA 59.183 59.183 59.010 0.173 RESID 49 (E): CB 30.690 30.690 29.650 1.040 RESID 49 (E): H 7.851 7.851 7.589 0.262 RESID 50 (I): N 121.748 121.748 120.429 1.319 RESID 50 (I): HA 3.760 3.760 3.784 -0.024 RESID 50 (I): C 177.735 177.735 177.995 -0.260 RESID 50 (I): CA 66.118 66.118 65.177 0.941 RESID 50 (I): CB 38.112 38.112 37.894 0.218 RESID 50 (I): H 8.224 8.224 7.971 0.254 RESID 51 (K): N 119.119 119.119 119.733 -0.614 RESID 51 (K): HA 4.061 4.061 4.141 -0.080 RESID 51 (K): C 179.526 179.526 179.036 0.490 RESID 51 (K): CA 61.120 61.120 60.037 1.083 RESID 51 (K): CB 31.896 31.896 32.200 -0.304 RESID 51 (K): H 8.842 8.842 8.272 0.570 RESID 52 (K): N 120.252 120.252 120.095 0.157 RESID 52 (K): HA 4.194 4.194 4.056 0.138 RESID 52 (K): C 176.830 176.830 178.177 -1.347 RESID 52 (K): CA 58.750 58.750 59.574 -0.824 RESID 52 (K): CB 32.387 32.387 32.309 0.079 RESID 52 (K): H 8.208 8.208 7.620 0.588 RESID 53 (W): N 120.333 120.333 121.987 -1.654 RESID 53 (W): HA 4.189 4.189 4.203 -0.014 RESID 53 (W): C 180.266 180.266 178.005 2.261 RESID 53 (W): CA 62.719 62.719 61.513 1.206 RESID 53 (W): CB 28.154 28.154 29.320 -1.166 RESID 53 (W): H 8.132 8.132 7.978 0.154 RESID 54 (F): N 120.742 120.742 116.568 4.174 RESID 54 (F): HA 3.714 3.714 3.969 -0.255 RESID 54 (F): C 177.488 177.488 178.358 -0.870 RESID 54 (F): CA 63.893 63.893 62.154 1.739 RESID 54 (F): CB 39.402 39.402 38.663 0.739 RESID 54 (F): H 8.903 8.903 8.372 0.531 RESID 55 (S): N 113.136 113.136 115.463 -2.327 RESID 55 (S): HA 4.063 4.063 4.160 -0.097 RESID 55 (S): C 177.571 177.571 176.789 0.782 RESID 55 (S): CA 62.419 62.419 61.834 0.585 RESID 55 (S): CB 62.673 62.673 62.848 -0.175 RESID 55 (S): H 8.136 8.136 7.634 0.502 RESID 56 (D): N 122.871 122.871 122.122 0.749 RESID 56 (D): HA 4.298 4.298 4.406 -0.108 RESID 56 (D): C 178.085 178.085 178.528 -0.443 RESID 56 (D): CA 56.963 56.963 57.602 -0.639 RESID 56 (D): CB 39.721 39.721 40.476 -0.755 RESID 56 (D): H 9.091 9.091 8.134 0.957 RESID 57 (T): N 118.957 118.957 115.314 3.643 RESID 57 (T): HA 3.335 3.335 3.724 -0.389 RESID 57 (T): C 175.925 175.925 175.917 0.008 RESID 57 (T): CA 67.064 67.064 65.474 1.590 RESID 57 (T): CB 67.387 67.387 67.609 -0.222 RESID 57 (T): H 7.926 7.926 7.794 0.132 RESID 58 (R): N 120.980 120.980 122.389 -1.409 RESID 58 (R): HA 4.201 4.201 4.367 -0.166 RESID 58 (R): C 179.536 179.536 178.358 1.178 RESID 58 (R): CA 59.976 59.976 57.994 1.982 RESID 58 (R): CB 31.394 31.394 29.671 1.723 RESID 58 (R): H 8.139 8.139 7.375 0.764 RESID 59 (Y): N 119.449 119.449 120.890 -1.441 RESID 59 (Y): HA 4.144 4.144 4.178 -0.034 RESID 59 (Y): C 178.075 178.075 177.210 0.865 RESID 59 (Y): CA 61.320 61.320 61.202 0.118 RESID 59 (Y): CB 38.002 38.002 38.471 -0.469 RESID 59 (Y): H 8.004 8.004 8.023 -0.019 RESID 60 (N): N 118.169 118.169 116.689 1.480 RESID 60 (N): HA 4.354 4.354 4.160 0.194 RESID 60 (N): C 177.005 177.005 177.442 -0.437 RESID 60 (N): CA 55.160 55.160 56.584 -1.424 RESID 60 (N): CB 38.292 38.292 38.264 0.028 RESID 60 (N): H 8.354 8.354 7.763 0.591 RESID 61 (Q): N 118.671 118.671 117.101 1.570 RESID 61 (Q): HA 4.141 4.141 4.079 0.062 RESID 61 (Q): C 177.046 177.046 178.114 -1.068 RESID 61 (Q): CA 57.217 57.217 58.456 -1.239 RESID 61 (Q): CB 28.466 28.466 29.066 -0.600 RESID 61 (Q): H 7.971 7.971 7.545 0.426 RESID 62 (R): N 119.140 119.140 115.190 3.950 RESID 62 (R): HA 4.189 4.189 4.222 -0.033 RESID 62 (R): C 176.655 176.655 176.658 -0.003 RESID 62 (R): CA 57.462 57.462 57.363 0.099 RESID 62 (R): CB 29.896 29.896 29.833 0.063 RESID 62 (R): H 7.690 7.690 7.273 0.417 RESID 63 (N): N 117.472 117.472 116.973 0.499 RESID 63 (N): HA 4.734 4.734 4.472 0.262 RESID 63 (N): C 175.194 175.194 175.286 -0.092 RESID 63 (N): CA 53.141 53.141 53.640 -0.499 RESID 63 (N): CB 38.875 38.875 39.787 -0.912 RESID 63 (N): H 8.003 8.003 7.702 0.301 RESID 64 (S): N 115.768 115.768 117.290 -1.522 RESID 64 (S): HA 4.402 4.402 4.438 -0.036 RESID 64 (S): C 174.721 174.721 176.062 -1.341 RESID 64 (S): CA 58.758 58.758 58.459 0.299 RESID 64 (S): CB 63.620 63.620 64.094 -0.474 RESID 64 (S): H 7.942 7.942 7.729 0.213 RESID 65 (K): N 122.579 122.579 126.947 -4.368 RESID 65 (K): HA 4.310 4.310 3.928 0.382 RESID 65 (K): C 176.665 176.665 176.813 -0.148 RESID 65 (K): CA 56.366 56.366 58.106 -1.740 RESID 65 (K): CB 33.054 33.054 32.649 0.405 RESID 65 (K): H 8.319 8.319 8.636 -0.317 RESID 66 (S): N 115.560 115.560 113.660 1.900 RESID 66 (S): HA 4.425 4.425 4.220 0.205 RESID 66 (S): CA 58.577 58.577 58.758 -0.181 RESID 66 (S): CB 63.670 63.670 63.163 0.507 RESID 66 (S): H 8.184 8.184 8.056 0.128 RESID 67 (N): HA 4.703 4.703 4.778 -0.075 RESID 67 (N): C 175.196 175.196 174.570 0.626 RESID 67 (N): CA 53.417 53.417 53.308 0.109 RESID 67 (N): CB 38.593 38.593 39.336 -0.743 RESID 68 (Q): N 120.106 120.106 125.426 -5.320 RESID 68 (Q): HA 4.303 4.303 4.320 -0.017 RESID 68 (Q): C 175.708 175.708 175.354 0.354 RESID 68 (Q): CA 56.172 56.172 55.680 0.492 RESID 68 (Q): CB 29.172 29.172 28.548 0.624 RESID 68 (Q): H 8.283 8.283 8.639 -0.356 RESID 69 (C): N 119.599 119.599 124.877 -5.278 RESID 69 (C): HA 4.404 4.404 4.243 0.161 RESID 69 (C): C 174.412 174.412 174.152 0.260 RESID 69 (C): CA 58.693 58.693 59.618 -0.925 RESID 69 (C): CB 27.610 27.610 28.675 -1.065 RESID 69 (C): H 8.313 8.313 8.869 -0.556 RESID 70 (L): N 123.832 123.832 121.235 2.597 RESID 70 (L): HA 4.267 4.267 4.247 0.020 RESID 70 (L): C 176.645 176.645 175.407 1.238 RESID 70 (L): CA 55.283 55.283 54.959 0.324 RESID 70 (L): CB 42.259 42.259 42.343 -0.083 RESID 70 (L): H 8.201 8.201 7.752 0.449 RESID 71 (H): N 119.423 119.423 126.107 -6.684 RESID 71 (H): HA 4.648 4.648 4.728 -0.080 RESID 71 (H): C 174.494 174.494 174.962 -0.468 RESID 71 (H): CA 55.424 55.424 55.380 0.044 RESID 71 (H): CB 29.687 29.687 29.960 -0.274 RESID 71 (H): H 8.308 8.308 8.567 -0.259 RESID 72 (L): N 122.990 122.990 123.171 -0.181 RESID 72 (L): HA 4.333 4.333 4.537 -0.204 RESID 72 (L): C 176.645 176.645 177.389 -0.744 RESID 72 (L): CA 54.981 54.981 54.006 0.975 RESID 72 (L): CB 42.181 42.181 42.509 -0.328 RESID 72 (L): H 8.146 8.146 8.388 -0.242 RESID 73 (N): HA 4.733 4.733 4.636 0.097 RESID 73 (N): C 173.774 173.774 174.695 -0.921 RESID 73 (N): CA 53.033 53.033 53.165 -0.132 RESID 73 (N): CB 38.928 38.928 38.092 0.836 RESID 73 (N): H 8.428 8.428 8.373 0.055 N HA C CA CB H RESID 5 (D): 2.798 0.046 0.781 -0.171 0.144 0.090 RESID 6 (S): -0.789 -0.183 -0.311 0.264 -0.109 -0.180 RESID 7 (F): -7.725 0.180 -0.243 1.075 0.453 -0.762 RESID 8 (G): -8.179 ----- -0.368 -0.471 ----- 0.024 RESID 9 (I): -3.646 0.175 0.963 -0.281 2.163 0.121 RESID 10 (R): -2.794 0.023 -0.999 -0.539 -0.518 0.009 RESID 11 (A): 2.606 0.400 0.430 -1.281 1.958 -0.122 RESID 12 (K): -3.686 0.179 0.883 -0.485 0.640 0.221 RESID 13 (K): -3.952 -0.047 0.275 0.670 -0.374 -0.058 RESID 14 (T): -4.398 -0.029 -0.253 -0.432 0.114 -0.170 RESID 15 (K): -1.581 -0.011 0.309 -0.100 0.152 0.066 RESID 16 (E): 3.263 0.033 0.725 0.832 0.331 -0.049 RESID 17 (Q): -0.174 -0.153 -0.738 0.432 0.002 0.198 RESID 18 (L): -2.439 -0.096 -0.487 0.087 0.196 0.489 RESID 19 (A): -1.358 0.038 0.410 -0.300 -0.046 0.024 RESID 20 (E): -2.582 0.016 0.367 -0.748 -0.190 -0.432 RESID 21 (L): 0.515 -0.182 -1.564 0.654 -2.642 0.095 RESID 22 (K): -2.112 -0.411 -0.437 0.668 -0.263 0.471 RESID 23 (V): -2.823 -0.082 0.256 0.019 0.852 -0.255 RESID 24 (S): -2.118 -0.001 0.147 -0.270 -0.089 -0.520 RESID 25 (Y): -2.709 -0.729 -0.937 0.437 -0.181 0.860 RESID 26 (L): -2.027 0.106 0.421 -0.009 -0.008 -0.080 RESID 27 (K): 1.123 -0.026 0.709 0.546 -1.109 -0.221 RESID 28 (N): -1.076 -0.385 -0.494 1.352 -0.715 -0.144 RESID 29 (Q): 2.866 -0.246 -1.007 -0.136 -0.601 -0.003 RESID 30 (F): 0.464 0.083 ----- -1.658 0.177 0.210 RESID 31 (P): ----- -0.630 1.368 0.283 -1.985 ----- RESID 32 (H): 2.568 0.013 0.237 -0.754 0.279 -0.094 RESID 33 (D): 3.220 -0.135 0.092 0.895 -0.688 -0.060 RESID 34 (S): -0.927 -0.005 0.556 -1.038 -0.782 0.805 RESID 35 (E): 3.426 0.809 -0.854 -2.180 -0.654 -0.733 RESID 36 (I): 0.979 -0.161 -0.511 -0.267 -2.058 0.168 RESID 37 (I): -0.282 0.346 0.252 -0.639 0.320 0.312 RESID 38 (R): 2.049 -0.045 0.418 0.266 0.480 0.085 RESID 39 (L): -1.884 0.091 1.959 -0.059 1.631 0.508 RESID 40 (M): 9.295 -0.234 -0.203 0.862 1.627 1.051 RESID 41 (K): 0.260 -0.069 0.355 0.574 -0.257 0.214 RESID 42 (I): -3.845 0.146 -0.395 -0.228 1.118 -0.184 RESID 43 (T): -3.563 0.245 0.348 -0.226 1.649 0.314 RESID 44 (G): 2.048 ----- 0.094 1.102 ----- 0.180 RESID 45 (L): -0.579 -0.046 -0.298 -0.375 0.180 -0.024 RESID 46 (T): 0.353 -0.296 -0.409 0.485 0.194 0.085 RESID 47 (K): -1.721 -0.302 0.346 0.362 0.202 0.271 RESID 48 (G): -2.463 ----- 0.793 -0.019 ----- 0.120 RESID 49 (E): -0.232 0.060 0.592 0.173 1.040 0.262 RESID 50 (I): 1.319 -0.024 -0.260 0.941 0.218 0.254 RESID 51 (K): -0.614 -0.080 0.490 1.083 -0.304 0.570 RESID 52 (K): 0.157 0.138 -1.347 -0.824 0.079 0.588 RESID 53 (W): -1.654 -0.014 2.261 1.206 -1.166 0.154 RESID 54 (F): 4.174 -0.255 -0.870 1.739 0.739 0.531 RESID 55 (S): -2.327 -0.097 0.782 0.585 -0.175 0.502 RESID 56 (D): 0.749 -0.108 -0.443 -0.639 -0.755 0.957 RESID 57 (T): 3.643 -0.389 0.008 1.590 -0.222 0.132 RESID 58 (R): -1.409 -0.166 1.178 1.982 1.723 0.764 RESID 59 (Y): -1.441 -0.034 0.865 0.118 -0.469 -0.019 RESID 60 (N): 1.480 0.194 -0.437 -1.424 0.028 0.591 RESID 61 (Q): 1.570 0.062 -1.068 -1.239 -0.600 0.426 RESID 62 (R): 3.950 -0.033 -0.003 0.099 0.063 0.417 RESID 63 (N): 0.499 0.262 -0.092 -0.499 -0.912 0.301 RESID 64 (S): -1.522 -0.036 -1.341 0.299 -0.474 0.213 RESID 65 (K): -4.368 0.382 -0.148 -1.740 0.405 -0.317 RESID 66 (S): 1.900 0.205 ----- -0.181 0.507 0.128 RESID 67 (N): ----- -0.075 0.626 0.109 -0.743 ----- RESID 68 (Q): -5.320 -0.017 0.354 0.492 0.624 -0.356 RESID 69 (C): -5.278 0.161 0.260 -0.925 -1.065 -0.556 RESID 70 (L): 2.597 0.020 1.238 0.324 -0.083 0.449 RESID 71 (H): -6.684 -0.080 -0.468 0.044 -0.274 -0.259 RESID 72 (L): -0.181 -0.204 -0.744 0.975 -0.328 -0.242 RESID 73 (N): ----- 0.097 -0.921 -0.132 0.836 0.055 DATA CS_STAT_INFO N RMS: 3.122 ppm Count: 66 Average Difference: 0.645 +/- 3.078 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 67 Average Difference: 0.024 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.751 ppm Count: 68 Average Difference: -0.058 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 70 Average Difference: -0.050 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 67 Average Difference: -0.004 +/- 0.880 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 67 Average Difference: -0.126 +/- 0.373 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.340 0.044 RESID 4 (P): C 176.388 176.388 176.242 0.146 RESID 4 (P): CA 63.097 63.097 63.307 -0.210 RESID 4 (P): CB 32.056 32.056 31.363 0.693 RESID 5 (D): N 120.482 120.482 126.606 -6.124 RESID 5 (D): HA 4.544 4.544 4.640 -0.096 RESID 5 (D): C 176.336 176.336 175.550 0.786 RESID 5 (D): CA 54.322 54.322 54.707 -0.385 RESID 5 (D): CB 41.006 41.006 40.043 0.963 RESID 5 (D): H 8.415 8.415 8.610 -0.195 RESID 6 (S): N 115.481 115.481 116.325 -0.844 RESID 6 (S): HA 4.326 4.326 4.492 -0.166 RESID 6 (S): C 174.494 174.494 174.125 0.369 RESID 6 (S): CA 58.559 58.559 57.269 1.290 RESID 6 (S): CB 63.461 63.461 64.284 -0.823 RESID 6 (S): H 8.146 8.146 7.742 0.404 RESID 7 (F): N 121.475 121.475 120.735 0.740 RESID 7 (F): HA 4.559 4.559 4.620 -0.061 RESID 7 (F): C 176.285 176.285 176.225 0.060 RESID 7 (F): CA 58.227 58.227 57.914 0.313 RESID 7 (F): CB 39.213 39.213 39.400 -0.187 RESID 7 (F): H 8.236 8.236 8.677 -0.441 RESID 8 (G): N 109.715 109.715 110.455 -0.740 RESID 8 (G): C 174.124 174.124 174.133 -0.009 RESID 8 (G): CA 45.366 45.366 45.192 0.174 RESID 8 (G): H 8.256 8.256 7.743 0.513 RESID 9 (I): N 120.361 120.361 120.868 -0.507 RESID 9 (I): HA 4.112 4.112 3.781 0.331 RESID 9 (I): C 176.429 176.429 176.875 -0.446 RESID 9 (I): CA 61.453 61.453 62.018 -0.565 RESID 9 (I): CB 38.386 38.386 36.323 2.063 RESID 9 (I): H 7.975 7.975 8.131 -0.156 RESID 10 (R): N 124.698 124.698 125.837 -1.139 RESID 10 (R): HA 4.326 4.326 3.819 0.507 RESID 10 (R): C 175.925 175.925 175.717 0.208 RESID 10 (R): CA 55.824 55.824 58.330 -2.506 RESID 10 (R): CB 30.482 30.482 29.012 1.470 RESID 10 (R): H 8.407 8.407 8.594 -0.187 RESID 11 (A): N 124.966 124.966 124.738 0.228 RESID 11 (A): HA 4.273 4.273 4.207 0.066 RESID 11 (A): C 177.715 177.715 176.218 1.497 RESID 11 (A): CA 52.525 52.525 52.451 0.074 RESID 11 (A): CB 19.094 19.094 18.354 0.740 RESID 11 (A): H 8.257 8.257 7.989 0.268 RESID 12 (K): N 120.850 120.850 123.240 -2.390 RESID 12 (K): HA 4.325 4.325 4.486 -0.161 RESID 12 (K): C 176.655 176.655 175.291 1.364 RESID 12 (K): CA 56.114 56.114 55.594 0.520 RESID 12 (K): CB 32.985 32.985 34.601 -1.616 RESID 12 (K): H 8.217 8.217 7.754 0.463 RESID 13 (K): N 122.258 122.258 123.254 -0.996 RESID 13 (K): HA 4.608 4.608 4.620 -0.012 RESID 13 (K): C 177.005 177.005 176.050 0.955 RESID 13 (K): CA 55.875 55.875 54.867 1.008 RESID 13 (K): CB 33.731 33.731 31.665 2.066 RESID 13 (K): H 8.317 8.317 8.433 -0.116 RESID 14 (T): N 113.409 113.409 116.788 -3.379 RESID 14 (T): HA 4.387 4.387 4.598 -0.211 RESID 14 (T): C 175.215 175.215 175.432 -0.217 RESID 14 (T): CA 61.057 61.057 60.690 0.367 RESID 14 (T): CB 70.754 70.754 71.132 -0.378 RESID 14 (T): H 8.747 8.747 8.779 -0.032 RESID 15 (K): N 120.711 120.711 121.568 -0.857 RESID 15 (K): HA 3.963 3.963 4.077 -0.114 RESID 15 (K): C 178.898 178.898 178.773 0.125 RESID 15 (K): CA 59.587 59.587 59.436 0.151 RESID 15 (K): CB 32.016 32.016 32.199 -0.183 RESID 15 (K): H 8.804 8.804 8.780 0.024 RESID 16 (E): N 119.447 119.447 117.965 1.482 RESID 16 (E): HA 4.043 4.043 4.033 0.010 RESID 16 (E): C 179.536 179.536 179.052 0.484 RESID 16 (E): CA 60.111 60.111 59.420 0.691 RESID 16 (E): CB 28.697 28.697 29.103 -0.406 RESID 16 (E): H 8.715 8.715 8.514 0.201 RESID 17 (Q): N 119.610 119.610 119.022 0.588 RESID 17 (Q): HA 3.861 3.861 3.966 -0.105 RESID 17 (Q): C 177.725 177.725 178.507 -0.782 RESID 17 (Q): CA 58.885 58.885 58.675 0.210 RESID 17 (Q): CB 28.701 28.701 28.783 -0.082 RESID 17 (Q): H 7.811 7.811 7.752 0.059 RESID 18 (L): N 116.893 116.893 119.727 -2.834 RESID 18 (L): HA 3.584 3.584 3.673 -0.089 RESID 18 (L): C 178.250 178.250 178.124 0.126 RESID 18 (L): CA 57.228 57.228 56.953 0.275 RESID 18 (L): CB 41.663 41.663 41.925 -0.262 RESID 18 (L): H 8.190 8.190 8.081 0.109 RESID 19 (A): N 120.561 120.561 121.314 -0.753 RESID 19 (A): HA 3.987 3.987 3.950 0.037 RESID 19 (A): C 180.071 180.071 179.684 0.387 RESID 19 (A): CA 55.131 55.131 55.246 -0.115 RESID 19 (A): CB 17.921 17.921 17.983 -0.062 RESID 19 (A): H 8.013 8.013 7.867 0.146 RESID 20 (E): N 115.648 115.648 118.466 -2.818 RESID 20 (E): HA 4.037 4.037 4.012 0.025 RESID 20 (E): C 179.526 179.526 179.040 0.486 RESID 20 (E): CA 57.944 57.944 58.752 -0.808 RESID 20 (E): CB 28.860 28.860 29.136 -0.276 RESID 20 (E): H 7.165 7.165 7.568 -0.403 RESID 21 (L): N 120.140 120.140 119.270 0.870 RESID 21 (L): HA 3.558 3.558 3.743 -0.185 RESID 21 (L): C 177.344 177.344 178.695 -1.351 RESID 21 (L): CA 57.911 57.911 57.209 0.702 RESID 21 (L): CB 37.832 37.832 40.376 -2.544 RESID 21 (L): H 7.428 7.428 7.306 0.122 RESID 22 (K): N 117.352 117.352 119.574 -2.222 RESID 22 (K): HA 3.976 3.976 4.275 -0.299 RESID 22 (K): C 178.805 178.805 179.112 -0.307 RESID 22 (K): CA 60.282 60.282 59.608 0.674 RESID 22 (K): CB 32.174 32.174 32.312 -0.138 RESID 22 (K): H 8.021 8.021 7.246 0.775 RESID 23 (V): N 117.470 117.470 119.645 -2.175 RESID 23 (V): HA 3.697 3.697 3.752 -0.055 RESID 23 (V): C 178.291 178.291 178.271 0.020 RESID 23 (V): CA 66.421 66.421 66.309 0.111 RESID 23 (V): CB 31.710 31.710 30.767 0.943 RESID 23 (V): H 7.618 7.618 7.835 -0.217 RESID 24 (S): N 113.371 113.371 116.029 -2.658 RESID 24 (S): HA 4.247 4.247 4.266 -0.019 RESID 24 (S): C 177.015 177.015 176.336 0.679 RESID 24 (S): CA 61.550 61.550 61.886 -0.337 RESID 24 (S): CB 62.987 62.987 63.284 -0.297 RESID 24 (S): H 7.340 7.340 7.705 -0.365 RESID 25 (Y): N 120.532 120.532 123.594 -3.062 RESID 25 (Y): HA 4.252 4.252 4.506 -0.254 RESID 25 (Y): C 176.470 176.470 177.520 -1.050 RESID 25 (Y): CA 61.795 61.795 61.522 0.273 RESID 25 (Y): CB 38.611 38.611 38.834 -0.223 RESID 25 (Y): H 8.888 8.888 7.997 0.891 RESID 26 (L): N 115.079 115.079 117.245 -2.166 RESID 26 (L): HA 4.035 4.035 4.098 -0.063 RESID 26 (L): C 179.021 179.021 178.408 0.613 RESID 26 (L): CA 56.850 56.850 56.576 0.274 RESID 26 (L): CB 41.983 41.983 41.882 0.101 RESID 26 (L): H 7.953 7.953 8.279 -0.326 RESID 27 (K): N 119.058 119.058 118.938 0.120 RESID 27 (K): HA 4.169 4.169 4.279 -0.110 RESID 27 (K): C 177.375 177.375 176.492 0.883 RESID 27 (K): CA 58.501 58.501 57.536 0.965 RESID 27 (K): CB 32.633 32.633 33.400 -0.767 RESID 27 (K): H 7.503 7.503 7.705 -0.202 RESID 28 (N): N 116.296 116.296 115.528 0.768 RESID 28 (N): HA 4.520 4.520 4.883 -0.363 RESID 28 (N): C 174.134 174.134 174.782 -0.648 RESID 28 (N): CA 53.705 53.705 52.306 1.399 RESID 28 (N): CB 39.366 39.366 40.118 -0.752 RESID 28 (N): H 8.163 8.163 7.947 0.216 RESID 29 (Q): N 123.819 123.819 121.103 2.716 RESID 29 (Q): HA 3.850 3.850 3.641 0.209 RESID 29 (Q): C 173.785 173.785 174.957 -1.172 RESID 29 (Q): CA 57.602 57.602 57.635 -0.033 RESID 29 (Q): CB 28.230 28.230 29.033 -0.803 RESID 29 (Q): H 8.560 8.560 8.458 0.102 RESID 30 (F): N 116.997 116.997 117.894 -0.897 RESID 30 (F): HA 4.742 4.742 4.457 0.285 RESID 30 (F): CA 53.470 53.470 54.942 -1.472 RESID 30 (F): CB 39.136 39.136 40.245 -1.109 RESID 30 (F): H 8.014 8.014 7.512 0.502 RESID 31 (P): HA 3.979 3.979 4.536 -0.557 RESID 31 (P): C 177.285 177.285 175.968 1.317 RESID 31 (P): CA 62.264 62.264 62.113 0.151 RESID 31 (P): CB 30.777 30.777 32.463 -1.686 RESID 32 (H): N 120.779 120.779 117.053 3.726 RESID 32 (H): HA 4.575 4.575 4.549 0.026 RESID 32 (H): C 176.601 176.601 176.705 -0.104 RESID 32 (H): CA 55.416 55.416 56.517 -1.101 RESID 32 (H): CB 31.396 31.396 32.036 -0.640 RESID 32 (H): H 8.401 8.401 8.622 -0.221 RESID 33 (D): N 124.390 124.390 121.878 2.512 RESID 33 (D): HA 4.276 4.276 4.466 -0.190 RESID 33 (D): C 178.064 178.064 178.078 -0.014 RESID 33 (D): CA 58.486 58.486 57.175 1.311 RESID 33 (D): CB 40.451 40.451 40.779 -0.328 RESID 33 (D): H 8.691 8.691 8.830 -0.139 RESID 34 (S): N 114.256 114.256 115.312 -1.056 RESID 34 (S): HA 4.109 4.109 4.101 0.008 RESID 34 (S): C 176.645 176.645 176.351 0.294 RESID 34 (S): CA 60.282 60.282 61.365 -1.083 RESID 34 (S): CB 61.931 61.931 62.778 -0.847 RESID 34 (S): H 9.494 9.494 8.439 1.055 RESID 35 (E): N 126.075 126.075 122.911 3.164 RESID 35 (E): HA 4.903 4.903 4.172 0.731 RESID 35 (E): C 177.715 177.715 178.727 -1.012 RESID 35 (E): CA 56.884 56.884 58.731 -1.847 RESID 35 (E): CB 28.521 28.521 29.328 -0.808 RESID 35 (E): H 7.493 7.493 7.723 -0.230 RESID 36 (I): N 120.906 120.906 119.976 0.930 RESID 36 (I): HA 3.603 3.603 3.854 -0.251 RESID 36 (I): C 177.725 177.725 178.119 -0.394 RESID 36 (I): CA 64.945 64.945 65.133 -0.188 RESID 36 (I): CB 35.873 35.873 38.099 -2.226 RESID 36 (I): H 7.697 7.697 7.466 0.231 RESID 37 (I): N 119.451 119.451 120.382 -0.931 RESID 37 (I): HA 3.959 3.959 3.751 0.208 RESID 37 (I): C 178.085 178.085 178.015 0.070 RESID 37 (I): CA 64.734 64.734 64.854 -0.120 RESID 37 (I): CB 37.781 37.781 37.450 0.331 RESID 37 (I): H 8.229 8.229 7.913 0.316 RESID 38 (R): N 122.344 122.344 120.797 1.547 RESID 38 (R): HA 3.968 3.968 4.008 -0.040 RESID 38 (R): C 179.165 179.165 178.703 0.462 RESID 38 (R): CA 59.921 59.921 59.768 0.153 RESID 38 (R): CB 30.663 30.663 30.084 0.579 RESID 38 (R): H 7.664 7.664 7.719 -0.055 RESID 39 (L): N 117.479 117.479 118.712 -1.233 RESID 39 (L): HA 4.026 4.026 3.983 0.043 RESID 39 (L): C 181.316 181.316 179.006 2.310 RESID 39 (L): CA 57.580 57.580 57.622 -0.042 RESID 39 (L): CB 43.384 43.384 41.772 1.612 RESID 39 (L): H 8.629 8.629 7.576 1.053 RESID 40 (M): N 126.468 126.468 118.319 8.149 RESID 40 (M): HA 3.957 3.957 4.101 -0.144 RESID 40 (M): C 178.466 178.466 179.020 -0.554 RESID 40 (M): CA 60.109 60.109 59.116 0.993 RESID 40 (M): CB 34.065 34.065 32.611 1.454 RESID 40 (M): H 9.112 9.112 8.080 1.032 RESID 41 (K): N 119.282 119.282 118.446 0.836 RESID 41 (K): HA 4.040 4.040 4.092 -0.052 RESID 41 (K): C 178.805 178.805 177.605 1.200 RESID 41 (K): CA 59.215 59.215 58.757 0.458 RESID 41 (K): CB 32.127 32.127 32.381 -0.254 RESID 41 (K): H 7.721 7.721 7.850 -0.129 RESID 42 (I): N 114.582 114.582 118.804 -4.222 RESID 42 (I): HA 4.150 4.150 4.152 -0.002 RESID 42 (I): C 177.365 177.365 177.951 -0.586 RESID 42 (I): CA 62.717 62.717 62.580 0.138 RESID 42 (I): CB 38.830 38.830 38.207 0.623 RESID 42 (I): H 7.804 7.804 7.412 0.392 RESID 43 (T): N 107.511 107.511 111.557 -4.046 RESID 43 (T): HA 4.536 4.536 4.281 0.255 RESID 43 (T): C 176.120 176.120 176.229 -0.109 RESID 43 (T): CA 63.136 63.136 63.049 0.087 RESID 43 (T): CB 72.060 72.060 69.847 2.213 RESID 43 (T): H 8.313 8.313 8.180 0.133 RESID 44 (G): N 111.235 111.235 110.974 0.261 RESID 44 (G): C 174.134 174.134 174.449 -0.315 RESID 44 (G): CA 45.805 45.805 45.702 0.103 RESID 44 (G): H 8.055 8.055 7.866 0.189 RESID 45 (L): N 120.586 120.586 118.631 1.955 RESID 45 (L): HA 4.505 4.505 4.521 -0.016 RESID 45 (L): C 176.634 176.634 176.750 -0.116 RESID 45 (L): CA 53.757 53.757 53.955 -0.198 RESID 45 (L): CB 43.306 43.306 43.012 0.294 RESID 45 (L): H 7.708 7.708 7.487 0.221 RESID 46 (T): N 109.308 109.308 109.350 -0.042 RESID 46 (T): HA 4.325 4.325 4.736 -0.411 RESID 46 (T): C 175.215 175.215 175.014 0.201 RESID 46 (T): CA 60.914 60.914 60.075 0.839 RESID 46 (T): CB 71.237 71.237 71.880 -0.644 RESID 46 (T): H 8.570 8.570 8.444 0.126 RESID 47 (K): N 121.342 121.342 121.919 -0.577 RESID 47 (K): HA 3.685 3.685 3.973 -0.287 RESID 47 (K): C 178.805 178.805 178.183 0.622 RESID 47 (K): CA 60.792 60.792 59.797 0.995 RESID 47 (K): CB 32.334 32.334 32.249 0.085 RESID 47 (K): H 8.797 8.797 8.921 -0.124 RESID 48 (G): N 104.143 104.143 106.868 -2.725 RESID 48 (G): C 177.149 177.149 176.394 0.755 RESID 48 (G): CA 46.889 46.889 47.155 -0.266 RESID 48 (G): H 8.715 8.715 7.814 0.901 RESID 49 (E): N 121.943 121.943 121.842 0.101 RESID 49 (E): HA 4.090 4.090 4.119 -0.029 RESID 49 (E): C 179.886 179.886 179.433 0.453 RESID 49 (E): CA 59.183 59.183 59.278 -0.095 RESID 49 (E): CB 30.690 30.690 29.401 1.289 RESID 49 (E): H 7.851 7.851 7.685 0.166 RESID 50 (I): N 121.748 121.748 120.712 1.036 RESID 50 (I): HA 3.760 3.760 3.510 0.250 RESID 50 (I): C 177.735 177.735 177.586 0.149 RESID 50 (I): CA 66.118 66.118 64.933 1.185 RESID 50 (I): CB 38.112 38.112 37.566 0.546 RESID 50 (I): H 8.224 8.224 7.422 0.802 RESID 51 (K): N 119.119 119.119 120.064 -0.945 RESID 51 (K): HA 4.061 4.061 4.247 -0.186 RESID 51 (K): C 179.526 179.526 179.320 0.206 RESID 51 (K): CA 61.120 61.120 58.870 2.250 RESID 51 (K): CB 31.896 31.896 31.935 -0.039 RESID 51 (K): H 8.842 8.842 8.250 0.592 RESID 52 (K): N 120.252 120.252 120.052 0.200 RESID 52 (K): HA 4.194 4.194 4.147 0.047 RESID 52 (K): C 176.830 176.830 178.870 -2.040 RESID 52 (K): CA 58.750 58.750 59.676 -0.926 RESID 52 (K): CB 32.387 32.387 32.083 0.304 RESID 52 (K): H 8.208 8.208 7.904 0.304 RESID 53 (W): N 120.333 120.333 122.021 -1.688 RESID 53 (W): HA 4.189 4.189 4.242 -0.053 RESID 53 (W): C 180.266 180.266 178.275 1.991 RESID 53 (W): CA 62.719 62.719 61.646 1.073 RESID 53 (W): CB 28.154 28.154 29.240 -1.086 RESID 53 (W): H 8.132 8.132 7.709 0.423 RESID 54 (F): N 120.742 120.742 116.382 4.360 RESID 54 (F): HA 3.714 3.714 3.905 -0.191 RESID 54 (F): C 177.488 177.488 178.249 -0.761 RESID 54 (F): CA 63.893 63.893 60.898 2.995 RESID 54 (F): CB 39.402 39.402 37.972 1.430 RESID 54 (F): H 8.903 8.903 8.030 0.873 RESID 55 (S): N 113.136 113.136 115.700 -2.564 RESID 55 (S): HA 4.063 4.063 4.347 -0.284 RESID 55 (S): C 177.571 177.571 176.498 1.073 RESID 55 (S): CA 62.419 62.419 62.102 0.317 RESID 55 (S): CB 62.673 62.673 63.209 -0.536 RESID 55 (S): H 8.136 8.136 7.917 0.219 RESID 56 (D): N 122.871 122.871 121.832 1.039 RESID 56 (D): HA 4.298 4.298 4.485 -0.187 RESID 56 (D): C 178.085 178.085 178.468 -0.383 RESID 56 (D): CA 56.963 56.963 57.517 -0.554 RESID 56 (D): CB 39.721 39.721 40.517 -0.796 RESID 56 (D): H 9.091 9.091 8.101 0.990 RESID 57 (T): N 118.957 118.957 115.533 3.424 RESID 57 (T): HA 3.335 3.335 3.769 -0.434 RESID 57 (T): C 175.925 175.925 175.930 -0.005 RESID 57 (T): CA 67.064 67.064 65.766 1.298 RESID 57 (T): CB 67.387 67.387 67.794 -0.407 RESID 57 (T): H 7.926 7.926 7.957 -0.031 RESID 58 (R): N 120.980 120.980 122.175 -1.195 RESID 58 (R): HA 4.201 4.201 4.232 -0.031 RESID 58 (R): C 179.536 179.536 178.490 1.046 RESID 58 (R): CA 59.976 59.976 59.656 0.320 RESID 58 (R): CB 31.394 31.394 30.083 1.311 RESID 58 (R): H 8.139 8.139 7.421 0.718 RESID 59 (Y): N 119.449 119.449 120.634 -1.185 RESID 59 (Y): HA 4.144 4.144 4.157 -0.013 RESID 59 (Y): C 178.075 178.075 177.036 1.039 RESID 59 (Y): CA 61.320 61.320 61.119 0.201 RESID 59 (Y): CB 38.002 38.002 38.436 -0.434 RESID 59 (Y): H 8.004 8.004 7.803 0.201 RESID 60 (N): N 118.169 118.169 116.464 1.705 RESID 60 (N): HA 4.354 4.354 4.357 -0.003 RESID 60 (N): C 177.005 177.005 176.782 0.223 RESID 60 (N): CA 55.160 55.160 55.931 -0.771 RESID 60 (N): CB 38.292 38.292 38.443 -0.151 RESID 60 (N): H 8.354 8.354 7.896 0.458 RESID 61 (Q): N 118.671 118.671 117.749 0.922 RESID 61 (Q): HA 4.141 4.141 4.130 0.011 RESID 61 (Q): C 177.046 177.046 178.249 -1.203 RESID 61 (Q): CA 57.217 57.217 58.133 -0.916 RESID 61 (Q): CB 28.466 28.466 28.813 -0.347 RESID 61 (Q): H 7.971 7.971 7.535 0.436 RESID 62 (R): N 119.140 119.140 117.844 1.296 RESID 62 (R): HA 4.189 4.189 4.132 0.057 RESID 62 (R): C 176.655 176.655 177.544 -0.889 RESID 62 (R): CA 57.462 57.462 58.217 -0.755 RESID 62 (R): CB 29.896 29.896 30.007 -0.111 RESID 62 (R): H 7.690 7.690 7.678 0.012 RESID 63 (N): N 117.472 117.472 118.951 -1.479 RESID 63 (N): HA 4.734 4.734 4.703 0.031 RESID 63 (N): C 175.194 175.194 174.425 0.769 RESID 63 (N): CA 53.141 53.141 51.766 1.375 RESID 63 (N): CB 38.875 38.875 38.259 0.616 RESID 63 (N): H 8.003 8.003 7.815 0.188 RESID 64 (S): N 115.768 115.768 115.758 0.010 RESID 64 (S): HA 4.402 4.402 4.478 -0.076 RESID 64 (S): C 174.721 174.721 173.937 0.784 RESID 64 (S): CA 58.758 58.758 58.299 0.459 RESID 64 (S): CB 63.620 63.620 61.818 1.802 RESID 64 (S): H 7.942 7.942 8.019 -0.077 RESID 65 (K): N 122.579 122.579 122.875 -0.296 RESID 65 (K): HA 4.310 4.310 4.309 0.001 RESID 65 (K): C 176.665 176.665 175.246 1.419 RESID 65 (K): CA 56.366 56.366 56.479 -0.113 RESID 65 (K): CB 33.054 33.054 33.733 -0.679 RESID 65 (K): H 8.319 8.319 7.668 0.651 RESID 66 (S): N 115.560 115.560 116.437 -0.877 RESID 66 (S): HA 4.425 4.425 4.141 0.284 RESID 66 (S): CA 58.577 58.577 58.748 -0.171 RESID 66 (S): CB 63.670 63.670 62.267 1.403 RESID 66 (S): H 8.184 8.184 8.692 -0.508 RESID 67 (N): HA 4.703 4.703 4.584 0.119 RESID 67 (N): C 175.196 175.196 174.552 0.644 RESID 67 (N): CA 53.417 53.417 53.451 -0.034 RESID 67 (N): CB 38.593 38.593 38.186 0.407 RESID 68 (Q): N 120.106 120.106 123.452 -3.346 RESID 68 (Q): HA 4.303 4.303 4.522 -0.219 RESID 68 (Q): C 175.708 175.708 174.736 0.972 RESID 68 (Q): CA 56.172 56.172 54.740 1.432 RESID 68 (Q): CB 29.172 29.172 30.442 -1.270 RESID 68 (Q): H 8.283 8.283 8.348 -0.065 RESID 69 (C): N 119.599 119.599 120.449 -0.850 RESID 69 (C): HA 4.404 4.404 4.446 -0.042 RESID 69 (C): C 174.412 174.412 174.798 -0.386 RESID 69 (C): CA 58.693 58.693 59.126 -0.433 RESID 69 (C): CB 27.610 27.610 25.248 2.362 RESID 69 (C): H 8.313 8.313 8.566 -0.253 RESID 70 (L): N 123.832 123.832 127.038 -3.206 RESID 70 (L): HA 4.267 4.267 4.254 0.013 RESID 70 (L): C 176.645 176.645 176.761 -0.116 RESID 70 (L): CA 55.283 55.283 54.929 0.354 RESID 70 (L): CB 42.259 42.259 42.557 -0.298 RESID 70 (L): H 8.201 8.201 8.249 -0.048 RESID 71 (H): N 119.423 119.423 118.792 0.631 RESID 71 (H): HA 4.648 4.648 4.954 -0.306 RESID 71 (H): C 174.494 174.494 174.729 -0.235 RESID 71 (H): CA 55.424 55.424 55.392 0.032 RESID 71 (H): CB 29.687 29.687 31.129 -1.442 RESID 71 (H): H 8.308 8.308 8.210 0.098 RESID 72 (L): N 122.990 122.990 121.151 1.839 RESID 72 (L): HA 4.333 4.333 4.672 -0.339 RESID 72 (L): C 176.645 176.645 176.243 0.402 RESID 72 (L): CA 54.981 54.981 54.144 0.837 RESID 72 (L): CB 42.181 42.181 42.272 -0.091 RESID 72 (L): H 8.146 8.146 8.395 -0.249 RESID 73 (N): HA 4.733 4.733 4.676 0.057 RESID 73 (N): C 173.774 173.774 174.695 -0.921 RESID 73 (N): CA 53.033 53.033 53.212 -0.179 RESID 73 (N): CB 38.928 38.928 38.519 0.409 RESID 73 (N): H 8.428 8.428 8.706 -0.278 N HA C CA CB H RESID 5 (D): -6.124 -0.096 0.786 -0.385 0.963 -0.195 RESID 6 (S): -0.844 -0.166 0.369 1.290 -0.823 0.404 RESID 7 (F): 0.740 -0.061 0.060 0.313 -0.187 -0.441 RESID 8 (G): -0.740 ----- -0.009 0.174 ----- 0.513 RESID 9 (I): -0.507 0.331 -0.446 -0.565 2.063 -0.156 RESID 10 (R): -1.139 0.507 0.208 -2.506 1.470 -0.187 RESID 11 (A): 0.228 0.066 1.497 0.074 0.740 0.268 RESID 12 (K): -2.390 -0.161 1.364 0.520 -1.616 0.463 RESID 13 (K): -0.996 -0.012 0.955 1.008 2.066 -0.116 RESID 14 (T): -3.379 -0.211 -0.217 0.367 -0.378 -0.032 RESID 15 (K): -0.857 -0.114 0.125 0.151 -0.183 0.024 RESID 16 (E): 1.482 0.010 0.484 0.691 -0.406 0.201 RESID 17 (Q): 0.588 -0.105 -0.782 0.210 -0.082 0.059 RESID 18 (L): -2.834 -0.089 0.126 0.275 -0.262 0.109 RESID 19 (A): -0.753 0.037 0.387 -0.115 -0.062 0.146 RESID 20 (E): -2.818 0.025 0.486 -0.808 -0.276 -0.403 RESID 21 (L): 0.870 -0.185 -1.351 0.702 -2.544 0.122 RESID 22 (K): -2.222 -0.299 -0.307 0.674 -0.138 0.775 RESID 23 (V): -2.175 -0.055 0.020 0.111 0.943 -0.217 RESID 24 (S): -2.658 -0.019 0.679 -0.337 -0.297 -0.365 RESID 25 (Y): -3.062 -0.254 -1.050 0.273 -0.223 0.891 RESID 26 (L): -2.166 -0.063 0.613 0.274 0.101 -0.326 RESID 27 (K): 0.120 -0.110 0.883 0.965 -0.767 -0.202 RESID 28 (N): 0.768 -0.363 -0.648 1.399 -0.752 0.216 RESID 29 (Q): 2.716 0.209 -1.172 -0.033 -0.803 0.102 RESID 30 (F): -0.897 0.285 ----- -1.472 -1.109 0.502 RESID 31 (P): ----- -0.557 1.317 0.151 -1.686 ----- RESID 32 (H): 3.726 0.026 -0.104 -1.101 -0.640 -0.221 RESID 33 (D): 2.512 -0.190 -0.014 1.311 -0.328 -0.139 RESID 34 (S): -1.056 0.008 0.294 -1.083 -0.847 1.055 RESID 35 (E): 3.164 0.731 -1.012 -1.847 -0.808 -0.230 RESID 36 (I): 0.930 -0.251 -0.394 -0.188 -2.226 0.231 RESID 37 (I): -0.931 0.208 0.070 -0.120 0.331 0.316 RESID 38 (R): 1.547 -0.040 0.462 0.153 0.579 -0.055 RESID 39 (L): -1.233 0.043 2.310 -0.042 1.612 1.053 RESID 40 (M): 8.149 -0.144 -0.554 0.993 1.454 1.032 RESID 41 (K): 0.836 -0.052 1.200 0.458 -0.254 -0.129 RESID 42 (I): -4.222 -0.002 -0.586 0.138 0.623 0.392 RESID 43 (T): -4.046 0.255 -0.109 0.087 2.213 0.133 RESID 44 (G): 0.261 ----- -0.315 0.103 ----- 0.189 RESID 45 (L): 1.955 -0.016 -0.116 -0.198 0.294 0.221 RESID 46 (T): -0.042 -0.411 0.201 0.839 -0.644 0.126 RESID 47 (K): -0.577 -0.287 0.622 0.995 0.085 -0.124 RESID 48 (G): -2.725 ----- 0.755 -0.266 ----- 0.901 RESID 49 (E): 0.101 -0.029 0.453 -0.095 1.289 0.166 RESID 50 (I): 1.036 0.250 0.149 1.185 0.546 0.802 RESID 51 (K): -0.945 -0.186 0.206 2.250 -0.039 0.592 RESID 52 (K): 0.200 0.047 -2.040 -0.926 0.304 0.304 RESID 53 (W): -1.688 -0.053 1.991 1.073 -1.086 0.423 RESID 54 (F): 4.360 -0.191 -0.761 2.995 1.430 0.873 RESID 55 (S): -2.564 -0.284 1.073 0.317 -0.536 0.219 RESID 56 (D): 1.039 -0.187 -0.383 -0.554 -0.796 0.990 RESID 57 (T): 3.424 -0.434 -0.005 1.298 -0.407 -0.031 RESID 58 (R): -1.195 -0.031 1.046 0.320 1.311 0.718 RESID 59 (Y): -1.185 -0.013 1.039 0.201 -0.434 0.201 RESID 60 (N): 1.705 -0.003 0.223 -0.771 -0.151 0.458 RESID 61 (Q): 0.922 0.011 -1.203 -0.916 -0.347 0.436 RESID 62 (R): 1.296 0.057 -0.889 -0.755 -0.111 0.012 RESID 63 (N): -1.479 0.031 0.769 1.375 0.616 0.188 RESID 64 (S): 0.010 -0.076 0.784 0.459 1.802 -0.077 RESID 65 (K): -0.296 0.001 1.419 -0.113 -0.679 0.651 RESID 66 (S): -0.877 0.284 ----- -0.171 1.403 -0.508 RESID 67 (N): ----- 0.119 0.644 -0.034 0.407 ----- RESID 68 (Q): -3.346 -0.219 0.972 1.432 -1.270 -0.065 RESID 69 (C): -0.850 -0.042 -0.386 -0.433 2.362 -0.253 RESID 70 (L): -3.206 0.013 -0.116 0.354 -0.298 -0.048 RESID 71 (H): 0.631 -0.306 -0.235 0.032 -1.442 0.098 RESID 72 (L): 1.839 -0.339 0.402 0.837 -0.091 -0.249 RESID 73 (N): ----- 0.057 -0.921 -0.179 0.409 -0.278 DATA CS_STAT_INFO N RMS: 2.302 ppm Count: 66 Average Difference: 0.331 +/- 2.295 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 67 Average Difference: 0.046 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.823 ppm Count: 68 Average Difference: -0.169 +/- 0.812 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 70 Average Difference: -0.180 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 1.036 ppm Count: 67 Average Difference: -0.031 +/- 1.043 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 67 Average Difference: -0.187 +/- 0.401 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.300 0.084 RESID 4 (P): C 176.388 176.388 175.984 0.404 RESID 4 (P): CA 63.097 63.097 63.263 -0.166 RESID 4 (P): CB 32.056 32.056 31.036 1.020 RESID 5 (D): N 120.482 120.482 124.872 -4.390 RESID 5 (D): HA 4.544 4.544 4.679 -0.135 RESID 5 (D): C 176.336 176.336 176.544 -0.208 RESID 5 (D): CA 54.322 54.322 54.956 -0.634 RESID 5 (D): CB 41.006 41.006 41.953 -0.947 RESID 5 (D): H 8.415 8.415 8.154 0.261 RESID 6 (S): N 115.481 115.481 115.857 -0.376 RESID 6 (S): HA 4.326 4.326 4.155 0.171 RESID 6 (S): C 174.494 174.494 173.963 0.531 RESID 6 (S): CA 58.559 58.559 58.923 -0.364 RESID 6 (S): CB 63.461 63.461 62.489 0.972 RESID 6 (S): H 8.146 8.146 8.833 -0.687 RESID 7 (F): N 121.475 121.475 123.696 -2.221 RESID 7 (F): HA 4.559 4.559 4.284 0.275 RESID 7 (F): C 176.285 176.285 176.060 0.225 RESID 7 (F): CA 58.227 58.227 58.834 -0.607 RESID 7 (F): CB 39.213 39.213 38.724 0.489 RESID 7 (F): H 8.236 8.236 8.081 0.155 RESID 8 (G): N 109.715 109.715 115.725 -6.010 RESID 8 (G): C 174.124 174.124 172.604 1.520 RESID 8 (G): CA 45.366 45.366 44.490 0.875 RESID 8 (G): H 8.256 8.256 7.684 0.572 RESID 9 (I): N 120.361 120.361 122.951 -2.590 RESID 9 (I): HA 4.112 4.112 4.112 0.000 RESID 9 (I): C 176.429 176.429 176.304 0.125 RESID 9 (I): CA 61.453 61.453 61.034 0.419 RESID 9 (I): CB 38.386 38.386 36.654 1.732 RESID 9 (I): H 7.975 7.975 8.261 -0.286 RESID 10 (R): N 124.698 124.698 124.027 0.671 RESID 10 (R): HA 4.326 4.326 3.990 0.336 RESID 10 (R): C 175.925 175.925 175.711 0.214 RESID 10 (R): CA 55.824 55.824 56.263 -0.439 RESID 10 (R): CB 30.482 30.482 28.594 1.888 RESID 10 (R): H 8.407 8.407 8.759 -0.352 RESID 11 (A): N 124.966 124.966 122.416 2.550 RESID 11 (A): HA 4.273 4.273 4.373 -0.100 RESID 11 (A): C 177.715 177.715 176.553 1.162 RESID 11 (A): CA 52.525 52.525 52.128 0.397 RESID 11 (A): CB 19.094 19.094 18.431 0.663 RESID 11 (A): H 8.257 8.257 7.971 0.286 RESID 12 (K): N 120.850 120.850 121.868 -1.018 RESID 12 (K): HA 4.325 4.325 4.510 -0.185 RESID 12 (K): C 176.655 176.655 174.496 2.159 RESID 12 (K): CA 56.114 56.114 56.382 -0.268 RESID 12 (K): CB 32.985 32.985 35.269 -2.284 RESID 12 (K): H 8.217 8.217 7.699 0.518 RESID 13 (K): N 122.258 122.258 126.455 -4.197 RESID 13 (K): HA 4.608 4.608 5.061 -0.453 RESID 13 (K): C 177.005 177.005 177.002 0.003 RESID 13 (K): CA 55.875 55.875 54.856 1.018 RESID 13 (K): CB 33.731 33.731 33.878 -0.147 RESID 13 (K): H 8.317 8.317 8.364 -0.047 RESID 14 (T): N 113.409 113.409 117.858 -4.449 RESID 14 (T): HA 4.387 4.387 4.510 -0.123 RESID 14 (T): C 175.215 175.215 175.371 -0.156 RESID 14 (T): CA 61.057 61.057 60.918 0.139 RESID 14 (T): CB 70.754 70.754 70.708 0.046 RESID 14 (T): H 8.747 8.747 8.772 -0.025 RESID 15 (K): N 120.711 120.711 121.663 -0.952 RESID 15 (K): HA 3.963 3.963 4.010 -0.047 RESID 15 (K): C 178.898 178.898 178.802 0.096 RESID 15 (K): CA 59.587 59.587 59.572 0.015 RESID 15 (K): CB 32.016 32.016 32.454 -0.438 RESID 15 (K): H 8.804 8.804 8.695 0.109 RESID 16 (E): N 119.447 119.447 118.990 0.457 RESID 16 (E): HA 4.043 4.043 4.034 0.009 RESID 16 (E): C 179.536 179.536 178.863 0.673 RESID 16 (E): CA 60.111 60.111 59.339 0.772 RESID 16 (E): CB 28.697 28.697 29.433 -0.736 RESID 16 (E): H 8.715 8.715 8.407 0.308 RESID 17 (Q): N 119.610 119.610 118.996 0.614 RESID 17 (Q): HA 3.861 3.861 3.946 -0.085 RESID 17 (Q): C 177.725 177.725 178.525 -0.800 RESID 17 (Q): CA 58.885 58.885 58.547 0.338 RESID 17 (Q): CB 28.701 28.701 28.728 -0.027 RESID 17 (Q): H 7.811 7.811 7.791 0.020 RESID 18 (L): N 116.893 116.893 119.922 -3.029 RESID 18 (L): HA 3.584 3.584 3.694 -0.110 RESID 18 (L): C 178.250 178.250 178.054 0.196 RESID 18 (L): CA 57.228 57.228 57.080 0.149 RESID 18 (L): CB 41.663 41.663 41.944 -0.281 RESID 18 (L): H 8.190 8.190 8.083 0.107 RESID 19 (A): N 120.561 120.561 120.965 -0.404 RESID 19 (A): HA 3.987 3.987 3.963 0.024 RESID 19 (A): C 180.071 180.071 179.637 0.434 RESID 19 (A): CA 55.131 55.131 55.261 -0.130 RESID 19 (A): CB 17.921 17.921 17.954 -0.034 RESID 19 (A): H 8.013 8.013 7.850 0.163 RESID 20 (E): N 115.648 115.648 118.535 -2.887 RESID 20 (E): HA 4.037 4.037 4.013 0.024 RESID 20 (E): C 179.526 179.526 179.132 0.394 RESID 20 (E): CA 57.944 57.944 58.997 -1.053 RESID 20 (E): CB 28.860 28.860 29.116 -0.256 RESID 20 (E): H 7.165 7.165 7.640 -0.475 RESID 21 (L): N 120.140 120.140 119.603 0.537 RESID 21 (L): HA 3.558 3.558 3.959 -0.401 RESID 21 (L): C 177.344 177.344 179.034 -1.690 RESID 21 (L): CA 57.911 57.911 57.211 0.700 RESID 21 (L): CB 37.832 37.832 40.547 -2.715 RESID 21 (L): H 7.428 7.428 7.335 0.093 RESID 22 (K): N 117.352 117.352 119.871 -2.519 RESID 22 (K): HA 3.976 3.976 4.300 -0.324 RESID 22 (K): C 178.805 178.805 179.353 -0.548 RESID 22 (K): CA 60.282 60.282 59.065 1.217 RESID 22 (K): CB 32.174 32.174 32.062 0.112 RESID 22 (K): H 8.021 8.021 7.530 0.491 RESID 23 (V): N 117.470 117.470 119.832 -2.362 RESID 23 (V): HA 3.697 3.697 3.817 -0.120 RESID 23 (V): C 178.291 178.291 178.248 0.043 RESID 23 (V): CA 66.421 66.421 66.493 -0.072 RESID 23 (V): CB 31.710 31.710 30.885 0.825 RESID 23 (V): H 7.618 7.618 7.956 -0.338 RESID 24 (S): N 113.371 113.371 115.529 -2.158 RESID 24 (S): HA 4.247 4.247 4.233 0.014 RESID 24 (S): C 177.015 177.015 176.628 0.387 RESID 24 (S): CA 61.550 61.550 61.926 -0.376 RESID 24 (S): CB 62.987 62.987 63.187 -0.200 RESID 24 (S): H 7.340 7.340 7.921 -0.581 RESID 25 (Y): N 120.532 120.532 122.928 -2.396 RESID 25 (Y): HA 4.252 4.252 4.889 -0.637 RESID 25 (Y): C 176.470 176.470 177.006 -0.536 RESID 25 (Y): CA 61.795 61.795 61.388 0.407 RESID 25 (Y): CB 38.611 38.611 38.755 -0.144 RESID 25 (Y): H 8.888 8.888 7.964 0.924 RESID 26 (L): N 115.079 115.079 117.768 -2.689 RESID 26 (L): HA 4.035 4.035 3.962 0.073 RESID 26 (L): C 179.021 179.021 178.970 0.051 RESID 26 (L): CA 56.850 56.850 57.008 -0.158 RESID 26 (L): CB 41.983 41.983 42.031 -0.048 RESID 26 (L): H 7.953 7.953 8.068 -0.115 RESID 27 (K): N 119.058 119.058 117.340 1.718 RESID 27 (K): HA 4.169 4.169 4.167 0.002 RESID 27 (K): C 177.375 177.375 176.748 0.627 RESID 27 (K): CA 58.501 58.501 58.001 0.500 RESID 27 (K): CB 32.633 32.633 33.387 -0.754 RESID 27 (K): H 7.503 7.503 7.727 -0.224 RESID 28 (N): N 116.296 116.296 115.583 0.713 RESID 28 (N): HA 4.520 4.520 4.872 -0.352 RESID 28 (N): C 174.134 174.134 174.570 -0.436 RESID 28 (N): CA 53.705 53.705 52.940 0.765 RESID 28 (N): CB 39.366 39.366 40.207 -0.841 RESID 28 (N): H 8.163 8.163 7.864 0.299 RESID 29 (Q): N 123.819 123.819 121.412 2.407 RESID 29 (Q): HA 3.850 3.850 3.945 -0.095 RESID 29 (Q): C 173.785 173.785 175.138 -1.353 RESID 29 (Q): CA 57.602 57.602 57.048 0.554 RESID 29 (Q): CB 28.230 28.230 28.630 -0.400 RESID 29 (Q): H 8.560 8.560 8.491 0.069 RESID 30 (F): N 116.997 116.997 119.896 -2.899 RESID 30 (F): HA 4.742 4.742 4.738 0.004 RESID 30 (F): CA 53.470 53.470 54.844 -1.374 RESID 30 (F): CB 39.136 39.136 39.320 -0.184 RESID 30 (F): H 8.014 8.014 7.626 0.388 RESID 31 (P): HA 3.979 3.979 4.505 -0.526 RESID 31 (P): C 177.285 177.285 176.519 0.766 RESID 31 (P): CA 62.264 62.264 62.431 -0.167 RESID 31 (P): CB 30.777 30.777 32.061 -1.284 RESID 32 (H): N 120.779 120.779 123.370 -2.591 RESID 32 (H): HA 4.575 4.575 4.538 0.037 RESID 32 (H): C 176.601 176.601 176.840 -0.239 RESID 32 (H): CA 55.416 55.416 57.046 -1.630 RESID 32 (H): CB 31.396 31.396 30.399 0.997 RESID 32 (H): H 8.401 8.401 8.458 -0.057 RESID 33 (D): N 124.390 124.390 123.358 1.032 RESID 33 (D): HA 4.276 4.276 4.288 -0.012 RESID 33 (D): C 178.064 178.064 177.838 0.226 RESID 33 (D): CA 58.486 58.486 58.333 0.153 RESID 33 (D): CB 40.451 40.451 40.770 -0.319 RESID 33 (D): H 8.691 8.691 8.958 -0.267 RESID 34 (S): N 114.256 114.256 114.194 0.062 RESID 34 (S): HA 4.109 4.109 4.149 -0.040 RESID 34 (S): C 176.645 176.645 176.407 0.238 RESID 34 (S): CA 60.282 60.282 61.096 -0.814 RESID 34 (S): CB 61.931 61.931 62.853 -0.922 RESID 34 (S): H 9.494 9.494 8.302 1.192 RESID 35 (E): N 126.075 126.075 122.843 3.232 RESID 35 (E): HA 4.903 4.903 4.145 0.758 RESID 35 (E): C 177.715 177.715 178.733 -1.018 RESID 35 (E): CA 56.884 56.884 58.618 -1.734 RESID 35 (E): CB 28.521 28.521 29.535 -1.014 RESID 35 (E): H 7.493 7.493 7.712 -0.219 RESID 36 (I): N 120.906 120.906 119.953 0.953 RESID 36 (I): HA 3.603 3.603 3.751 -0.148 RESID 36 (I): C 177.725 177.725 178.101 -0.376 RESID 36 (I): CA 64.945 64.945 64.996 -0.051 RESID 36 (I): CB 35.873 35.873 37.957 -2.084 RESID 36 (I): H 7.697 7.697 8.036 -0.339 RESID 37 (I): N 119.451 119.451 119.842 -0.391 RESID 37 (I): HA 3.959 3.959 3.725 0.234 RESID 37 (I): C 178.085 178.085 178.067 0.018 RESID 37 (I): CA 64.734 64.734 64.788 -0.054 RESID 37 (I): CB 37.781 37.781 37.356 0.424 RESID 37 (I): H 8.229 8.229 7.545 0.684 RESID 38 (R): N 122.344 122.344 120.813 1.531 RESID 38 (R): HA 3.968 3.968 4.023 -0.055 RESID 38 (R): C 179.165 179.165 178.682 0.483 RESID 38 (R): CA 59.921 59.921 59.747 0.174 RESID 38 (R): CB 30.663 30.663 30.109 0.554 RESID 38 (R): H 7.664 7.664 7.381 0.283 RESID 39 (L): N 117.479 117.479 119.043 -1.564 RESID 39 (L): HA 4.026 4.026 4.018 0.008 RESID 39 (L): C 181.316 181.316 179.289 2.027 RESID 39 (L): CA 57.580 57.580 57.465 0.115 RESID 39 (L): CB 43.384 43.384 41.872 1.512 RESID 39 (L): H 8.629 8.629 7.992 0.637 RESID 40 (M): N 126.468 126.468 118.389 8.079 RESID 40 (M): HA 3.957 3.957 4.262 -0.305 RESID 40 (M): C 178.466 178.466 178.104 0.362 RESID 40 (M): CA 60.109 60.109 59.155 0.954 RESID 40 (M): CB 34.065 34.065 32.729 1.336 RESID 40 (M): H 9.112 9.112 8.087 1.025 RESID 41 (K): N 119.282 119.282 118.435 0.847 RESID 41 (K): HA 4.040 4.040 4.113 -0.073 RESID 41 (K): C 178.805 178.805 178.366 0.439 RESID 41 (K): CA 59.215 59.215 58.668 0.547 RESID 41 (K): CB 32.127 32.127 32.428 -0.301 RESID 41 (K): H 7.721 7.721 7.440 0.281 RESID 42 (I): N 114.582 114.582 119.820 -5.238 RESID 42 (I): HA 4.150 4.150 4.015 0.135 RESID 42 (I): C 177.365 177.365 178.198 -0.833 RESID 42 (I): CA 62.717 62.717 63.551 -0.834 RESID 42 (I): CB 38.830 38.830 37.870 0.960 RESID 42 (I): H 7.804 7.804 7.823 -0.019 RESID 43 (T): N 107.511 107.511 110.340 -2.829 RESID 43 (T): HA 4.536 4.536 4.260 0.276 RESID 43 (T): C 176.120 176.120 175.946 0.174 RESID 43 (T): CA 63.136 63.136 64.285 -1.149 RESID 43 (T): CB 72.060 72.060 69.976 2.084 RESID 43 (T): H 8.313 8.313 8.283 0.030 RESID 44 (G): N 111.235 111.235 110.734 0.501 RESID 44 (G): C 174.134 174.134 174.321 -0.187 RESID 44 (G): CA 45.805 45.805 45.454 0.351 RESID 44 (G): H 8.055 8.055 7.649 0.406 RESID 45 (L): N 120.586 120.586 119.679 0.907 RESID 45 (L): HA 4.505 4.505 4.560 -0.055 RESID 45 (L): C 176.634 176.634 177.097 -0.463 RESID 45 (L): CA 53.757 53.757 53.497 0.260 RESID 45 (L): CB 43.306 43.306 43.134 0.172 RESID 45 (L): H 7.708 7.708 7.371 0.337 RESID 46 (T): N 109.308 109.308 108.865 0.443 RESID 46 (T): HA 4.325 4.325 4.356 -0.031 RESID 46 (T): C 175.215 175.215 175.499 -0.284 RESID 46 (T): CA 60.914 60.914 61.261 -0.347 RESID 46 (T): CB 71.237 71.237 69.998 1.239 RESID 46 (T): H 8.570 8.570 8.396 0.174 RESID 47 (K): N 121.342 121.342 123.728 -2.386 RESID 47 (K): HA 3.685 3.685 3.929 -0.244 RESID 47 (K): C 178.805 178.805 178.385 0.420 RESID 47 (K): CA 60.792 60.792 60.460 0.332 RESID 47 (K): CB 32.334 32.334 32.088 0.246 RESID 47 (K): H 8.797 8.797 8.941 -0.144 RESID 48 (G): N 104.143 104.143 106.473 -2.330 RESID 48 (G): C 177.149 177.149 176.691 0.458 RESID 48 (G): CA 46.889 46.889 46.886 0.003 RESID 48 (G): H 8.715 8.715 8.440 0.275 RESID 49 (E): N 121.943 121.943 121.896 0.047 RESID 49 (E): HA 4.090 4.090 4.203 -0.113 RESID 49 (E): C 179.886 179.886 179.229 0.657 RESID 49 (E): CA 59.183 59.183 58.491 0.692 RESID 49 (E): CB 30.690 30.690 29.308 1.382 RESID 49 (E): H 7.851 7.851 7.788 0.062 RESID 50 (I): N 121.748 121.748 121.052 0.696 RESID 50 (I): HA 3.760 3.760 3.765 -0.005 RESID 50 (I): C 177.735 177.735 178.221 -0.486 RESID 50 (I): CA 66.118 66.118 65.631 0.487 RESID 50 (I): CB 38.112 38.112 37.875 0.237 RESID 50 (I): H 8.224 8.224 8.106 0.118 RESID 51 (K): N 119.119 119.119 118.803 0.316 RESID 51 (K): HA 4.061 4.061 4.080 -0.019 RESID 51 (K): C 179.526 179.526 178.934 0.592 RESID 51 (K): CA 61.120 61.120 60.213 0.907 RESID 51 (K): CB 31.896 31.896 32.186 -0.290 RESID 51 (K): H 8.842 8.842 8.391 0.451 RESID 52 (K): N 120.252 120.252 120.035 0.217 RESID 52 (K): HA 4.194 4.194 4.106 0.088 RESID 52 (K): C 176.830 176.830 178.729 -1.899 RESID 52 (K): CA 58.750 58.750 59.246 -0.496 RESID 52 (K): CB 32.387 32.387 32.351 0.036 RESID 52 (K): H 8.208 8.208 7.627 0.581 RESID 53 (W): N 120.333 120.333 122.037 -1.704 RESID 53 (W): HA 4.189 4.189 4.223 -0.034 RESID 53 (W): C 180.266 180.266 178.267 1.999 RESID 53 (W): CA 62.719 62.719 61.338 1.381 RESID 53 (W): CB 28.154 28.154 29.521 -1.367 RESID 53 (W): H 8.132 8.132 7.945 0.187 RESID 54 (F): N 120.742 120.742 117.236 3.506 RESID 54 (F): HA 3.714 3.714 4.042 -0.328 RESID 54 (F): C 177.488 177.488 178.012 -0.524 RESID 54 (F): CA 63.893 63.893 62.439 1.454 RESID 54 (F): CB 39.402 39.402 38.957 0.445 RESID 54 (F): H 8.903 8.903 8.589 0.314 RESID 55 (S): N 113.136 113.136 115.675 -2.539 RESID 55 (S): HA 4.063 4.063 4.152 -0.089 RESID 55 (S): C 177.571 177.571 176.088 1.483 RESID 55 (S): CA 62.419 62.419 62.688 -0.270 RESID 55 (S): CB 62.673 62.673 63.081 -0.408 RESID 55 (S): H 8.136 8.136 8.498 -0.362 RESID 56 (D): N 122.871 122.871 121.570 1.301 RESID 56 (D): HA 4.298 4.298 4.499 -0.201 RESID 56 (D): C 178.085 178.085 178.060 0.025 RESID 56 (D): CA 56.963 56.963 57.392 -0.429 RESID 56 (D): CB 39.721 39.721 40.882 -1.161 RESID 56 (D): H 9.091 9.091 8.007 1.084 RESID 57 (T): N 118.957 118.957 116.065 2.892 RESID 57 (T): HA 3.335 3.335 3.641 -0.306 RESID 57 (T): C 175.925 175.925 176.751 -0.826 RESID 57 (T): CA 67.064 67.064 66.134 0.930 RESID 57 (T): CB 67.387 67.387 67.780 -0.393 RESID 57 (T): H 7.926 7.926 7.741 0.185 RESID 58 (R): N 120.980 120.980 121.444 -0.464 RESID 58 (R): HA 4.201 4.201 4.272 -0.071 RESID 58 (R): C 179.536 179.536 178.348 1.188 RESID 58 (R): CA 59.976 59.976 59.080 0.896 RESID 58 (R): CB 31.394 31.394 30.391 1.003 RESID 58 (R): H 8.139 8.139 7.829 0.310 RESID 59 (Y): N 119.449 119.449 121.084 -1.635 RESID 59 (Y): HA 4.144 4.144 4.118 0.026 RESID 59 (Y): C 178.075 178.075 177.034 1.041 RESID 59 (Y): CA 61.320 61.320 60.918 0.402 RESID 59 (Y): CB 38.002 38.002 38.242 -0.240 RESID 59 (Y): H 8.004 8.004 8.013 -0.009 RESID 60 (N): N 118.169 118.169 116.134 2.035 RESID 60 (N): HA 4.354 4.354 3.858 0.496 RESID 60 (N): C 177.005 177.005 176.853 0.152 RESID 60 (N): CA 55.160 55.160 55.821 -0.661 RESID 60 (N): CB 38.292 38.292 38.102 0.190 RESID 60 (N): H 8.354 8.354 8.090 0.264 RESID 61 (Q): N 118.671 118.671 117.101 1.570 RESID 61 (Q): HA 4.141 4.141 4.069 0.072 RESID 61 (Q): C 177.046 177.046 178.505 -1.459 RESID 61 (Q): CA 57.217 57.217 58.072 -0.855 RESID 61 (Q): CB 28.466 28.466 28.252 0.214 RESID 61 (Q): H 7.971 7.971 7.544 0.427 RESID 62 (R): N 119.140 119.140 119.672 -0.532 RESID 62 (R): HA 4.189 4.189 4.109 0.080 RESID 62 (R): C 176.655 176.655 177.662 -1.007 RESID 62 (R): CA 57.462 57.462 58.431 -0.969 RESID 62 (R): CB 29.896 29.896 30.161 -0.265 RESID 62 (R): H 7.690 7.690 7.609 0.081 RESID 63 (N): N 117.472 117.472 115.624 1.848 RESID 63 (N): HA 4.734 4.734 4.852 -0.118 RESID 63 (N): C 175.194 175.194 173.961 1.233 RESID 63 (N): CA 53.141 53.141 52.224 0.917 RESID 63 (N): CB 38.875 38.875 38.232 0.643 RESID 63 (N): H 8.003 8.003 7.696 0.307 RESID 64 (S): N 115.768 115.768 116.391 -0.623 RESID 64 (S): HA 4.402 4.402 4.341 0.061 RESID 64 (S): C 174.721 174.721 174.000 0.721 RESID 64 (S): CA 58.758 58.758 59.238 -0.480 RESID 64 (S): CB 63.620 63.620 62.273 1.347 RESID 64 (S): H 7.942 7.942 7.668 0.274 RESID 65 (K): N 122.579 122.579 126.752 -4.173 RESID 65 (K): HA 4.310 4.310 4.485 -0.175 RESID 65 (K): C 176.665 176.665 176.805 -0.140 RESID 65 (K): CA 56.366 56.366 54.134 2.232 RESID 65 (K): CB 33.054 33.054 33.577 -0.523 RESID 65 (K): H 8.319 8.319 7.755 0.564 RESID 66 (S): N 115.560 115.560 116.238 -0.678 RESID 66 (S): HA 4.425 4.425 4.160 0.265 RESID 66 (S): CA 58.577 58.577 62.004 -3.427 RESID 66 (S): CB 63.670 63.670 62.954 0.716 RESID 66 (S): H 8.184 8.184 8.486 -0.302 RESID 67 (N): HA 4.703 4.703 4.495 0.208 RESID 67 (N): C 175.196 175.196 175.574 -0.378 RESID 67 (N): CA 53.417 53.417 54.697 -1.280 RESID 67 (N): CB 38.593 38.593 37.053 1.540 RESID 68 (Q): N 120.106 120.106 119.034 1.072 RESID 68 (Q): HA 4.303 4.303 4.293 0.010 RESID 68 (Q): C 175.708 175.708 175.481 0.227 RESID 68 (Q): CA 56.172 56.172 57.073 -0.901 RESID 68 (Q): CB 29.172 29.172 29.415 -0.243 RESID 68 (Q): H 8.283 8.283 8.525 -0.242 RESID 69 (C): N 119.599 119.599 119.352 0.247 RESID 69 (C): HA 4.404 4.404 4.657 -0.253 RESID 69 (C): C 174.412 174.412 173.696 0.716 RESID 69 (C): CA 58.693 58.693 58.635 0.058 RESID 69 (C): CB 27.610 27.610 28.032 -0.422 RESID 69 (C): H 8.313 8.313 8.152 0.161 RESID 70 (L): N 123.832 123.832 124.167 -0.335 RESID 70 (L): HA 4.267 4.267 4.516 -0.249 RESID 70 (L): C 176.645 176.645 175.299 1.346 RESID 70 (L): CA 55.283 55.283 55.717 -0.434 RESID 70 (L): CB 42.259 42.259 42.813 -0.554 RESID 70 (L): H 8.201 8.201 8.435 -0.234 RESID 71 (H): N 119.423 119.423 121.693 -2.270 RESID 71 (H): HA 4.648 4.648 4.577 0.071 RESID 71 (H): C 174.494 174.494 174.823 -0.329 RESID 71 (H): CA 55.424 55.424 55.741 -0.317 RESID 71 (H): CB 29.687 29.687 28.557 1.130 RESID 71 (H): H 8.308 8.308 8.011 0.297 RESID 72 (L): N 122.990 122.990 129.468 -6.478 RESID 72 (L): HA 4.333 4.333 4.432 -0.099 RESID 72 (L): C 176.645 176.645 175.845 0.800 RESID 72 (L): CA 54.981 54.981 54.366 0.615 RESID 72 (L): CB 42.181 42.181 41.767 0.414 RESID 72 (L): H 8.146 8.146 8.277 -0.131 RESID 73 (N): HA 4.733 4.733 4.740 -0.007 RESID 73 (N): C 173.774 173.774 174.003 -0.229 RESID 73 (N): CA 53.033 53.033 52.559 0.474 RESID 73 (N): CB 38.928 38.928 39.986 -1.058 RESID 73 (N): H 8.428 8.428 8.586 -0.158 N HA C CA CB H RESID 5 (D): -4.390 -0.135 -0.208 -0.634 -0.947 0.261 RESID 6 (S): -0.376 0.171 0.531 -0.364 0.972 -0.687 RESID 7 (F): -2.221 0.275 0.225 -0.607 0.489 0.155 RESID 8 (G): -6.010 ----- 1.520 0.875 ----- 0.572 RESID 9 (I): -2.590 0.000 0.125 0.419 1.732 -0.286 RESID 10 (R): 0.671 0.336 0.214 -0.439 1.888 -0.352 RESID 11 (A): 2.550 -0.100 1.162 0.397 0.663 0.286 RESID 12 (K): -1.018 -0.185 2.159 -0.268 -2.284 0.518 RESID 13 (K): -4.197 -0.453 0.003 1.018 -0.147 -0.047 RESID 14 (T): -4.449 -0.123 -0.156 0.139 0.046 -0.025 RESID 15 (K): -0.952 -0.047 0.096 0.015 -0.438 0.109 RESID 16 (E): 0.457 0.009 0.673 0.772 -0.736 0.308 RESID 17 (Q): 0.614 -0.085 -0.800 0.338 -0.027 0.020 RESID 18 (L): -3.029 -0.110 0.196 0.149 -0.281 0.107 RESID 19 (A): -0.404 0.024 0.434 -0.130 -0.034 0.163 RESID 20 (E): -2.887 0.024 0.394 -1.053 -0.256 -0.475 RESID 21 (L): 0.537 -0.401 -1.690 0.700 -2.715 0.093 RESID 22 (K): -2.519 -0.324 -0.548 1.217 0.112 0.491 RESID 23 (V): -2.362 -0.120 0.043 -0.072 0.825 -0.338 RESID 24 (S): -2.158 0.014 0.387 -0.376 -0.200 -0.581 RESID 25 (Y): -2.396 -0.637 -0.536 0.407 -0.144 0.924 RESID 26 (L): -2.689 0.073 0.051 -0.158 -0.048 -0.115 RESID 27 (K): 1.718 0.002 0.627 0.500 -0.754 -0.224 RESID 28 (N): 0.713 -0.352 -0.436 0.765 -0.841 0.299 RESID 29 (Q): 2.407 -0.095 -1.353 0.554 -0.400 0.069 RESID 30 (F): -2.899 0.004 ----- -1.374 -0.184 0.388 RESID 31 (P): ----- -0.526 0.766 -0.167 -1.284 ----- RESID 32 (H): -2.591 0.037 -0.239 -1.630 0.997 -0.057 RESID 33 (D): 1.032 -0.012 0.226 0.153 -0.319 -0.267 RESID 34 (S): 0.062 -0.040 0.238 -0.814 -0.922 1.192 RESID 35 (E): 3.232 0.758 -1.018 -1.734 -1.014 -0.219 RESID 36 (I): 0.953 -0.148 -0.376 -0.051 -2.084 -0.339 RESID 37 (I): -0.391 0.234 0.018 -0.054 0.424 0.684 RESID 38 (R): 1.531 -0.055 0.483 0.174 0.554 0.283 RESID 39 (L): -1.564 0.008 2.027 0.115 1.512 0.637 RESID 40 (M): 8.079 -0.305 0.362 0.954 1.336 1.025 RESID 41 (K): 0.847 -0.073 0.439 0.547 -0.301 0.281 RESID 42 (I): -5.238 0.135 -0.833 -0.834 0.960 -0.019 RESID 43 (T): -2.829 0.276 0.174 -1.149 2.084 0.030 RESID 44 (G): 0.501 ----- -0.187 0.351 ----- 0.406 RESID 45 (L): 0.907 -0.055 -0.463 0.260 0.172 0.337 RESID 46 (T): 0.443 -0.031 -0.284 -0.347 1.239 0.174 RESID 47 (K): -2.386 -0.244 0.420 0.332 0.246 -0.144 RESID 48 (G): -2.330 ----- 0.458 0.003 ----- 0.275 RESID 49 (E): 0.047 -0.113 0.657 0.692 1.382 0.062 RESID 50 (I): 0.696 -0.005 -0.486 0.487 0.237 0.118 RESID 51 (K): 0.316 -0.019 0.592 0.907 -0.290 0.451 RESID 52 (K): 0.217 0.088 -1.899 -0.496 0.036 0.581 RESID 53 (W): -1.704 -0.034 1.999 1.381 -1.367 0.187 RESID 54 (F): 3.506 -0.328 -0.524 1.454 0.445 0.314 RESID 55 (S): -2.539 -0.089 1.483 -0.270 -0.408 -0.362 RESID 56 (D): 1.301 -0.201 0.025 -0.429 -1.161 1.084 RESID 57 (T): 2.892 -0.306 -0.826 0.930 -0.393 0.185 RESID 58 (R): -0.464 -0.071 1.188 0.896 1.003 0.310 RESID 59 (Y): -1.635 0.026 1.041 0.402 -0.240 -0.009 RESID 60 (N): 2.035 0.496 0.152 -0.661 0.190 0.264 RESID 61 (Q): 1.570 0.072 -1.459 -0.855 0.214 0.427 RESID 62 (R): -0.532 0.080 -1.007 -0.969 -0.265 0.081 RESID 63 (N): 1.848 -0.118 1.233 0.917 0.643 0.307 RESID 64 (S): -0.623 0.061 0.721 -0.480 1.347 0.274 RESID 65 (K): -4.173 -0.175 -0.140 2.232 -0.523 0.564 RESID 66 (S): -0.678 0.265 ----- -3.427 0.716 -0.302 RESID 67 (N): ----- 0.208 -0.378 -1.280 1.540 ----- RESID 68 (Q): 1.072 0.010 0.227 -0.901 -0.243 -0.242 RESID 69 (C): 0.247 -0.253 0.716 0.058 -0.422 0.161 RESID 70 (L): -0.335 -0.249 1.346 -0.434 -0.554 -0.234 RESID 71 (H): -2.270 0.071 -0.329 -0.317 1.130 0.297 RESID 72 (L): -6.478 -0.099 0.800 0.615 0.414 -0.131 RESID 73 (N): ----- -0.007 -0.229 0.474 -1.058 -0.158 DATA CS_STAT_INFO N RMS: 2.551 ppm Count: 66 Average Difference: 0.656 +/- 2.484 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 67 Average Difference: 0.043 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 68 Average Difference: -0.156 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.860 ppm Count: 70 Average Difference: 0.005 +/- 0.866 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 67 Average Difference: -0.049 +/- 0.967 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 67 Average Difference: -0.151 +/- 0.380 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.629 -0.245 RESID 4 (P): C 176.388 176.388 176.420 -0.032 RESID 4 (P): CA 63.097 63.097 62.401 0.696 RESID 4 (P): CB 32.056 32.056 32.541 -0.485 RESID 5 (D): N 120.482 120.482 120.397 0.085 RESID 5 (D): HA 4.544 4.544 4.817 -0.273 RESID 5 (D): C 176.336 176.336 175.785 0.551 RESID 5 (D): CA 54.322 54.322 55.350 -1.028 RESID 5 (D): CB 41.006 41.006 40.502 0.504 RESID 5 (D): H 8.415 8.415 8.457 -0.042 RESID 6 (S): N 115.481 115.481 118.006 -2.525 RESID 6 (S): HA 4.326 4.326 4.553 -0.227 RESID 6 (S): C 174.494 174.494 174.897 -0.403 RESID 6 (S): CA 58.559 58.559 58.174 0.385 RESID 6 (S): CB 63.461 63.461 64.373 -0.912 RESID 6 (S): H 8.146 8.146 8.206 -0.060 RESID 7 (F): N 121.475 121.475 117.227 4.248 RESID 7 (F): HA 4.559 4.559 4.288 0.271 RESID 7 (F): C 176.285 176.285 176.406 -0.121 RESID 7 (F): CA 58.227 58.227 58.152 0.075 RESID 7 (F): CB 39.213 39.213 36.453 2.760 RESID 7 (F): H 8.236 8.236 8.429 -0.193 RESID 8 (G): N 109.715 109.715 106.486 3.229 RESID 8 (G): C 174.124 174.124 174.927 -0.803 RESID 8 (G): CA 45.366 45.366 45.879 -0.513 RESID 8 (G): H 8.256 8.256 7.886 0.370 RESID 9 (I): N 120.361 120.361 120.778 -0.417 RESID 9 (I): HA 4.112 4.112 4.252 -0.140 RESID 9 (I): C 176.429 176.429 175.701 0.728 RESID 9 (I): CA 61.453 61.453 60.283 1.170 RESID 9 (I): CB 38.386 38.386 37.380 1.006 RESID 9 (I): H 7.975 7.975 7.814 0.161 RESID 10 (R): N 124.698 124.698 127.459 -2.761 RESID 10 (R): HA 4.326 4.326 4.414 -0.088 RESID 10 (R): C 175.925 175.925 175.797 0.128 RESID 10 (R): CA 55.824 55.824 55.946 -0.122 RESID 10 (R): CB 30.482 30.482 30.622 -0.140 RESID 10 (R): H 8.407 8.407 8.545 -0.138 RESID 11 (A): N 124.966 124.966 122.881 2.085 RESID 11 (A): HA 4.273 4.273 4.311 -0.038 RESID 11 (A): C 177.715 177.715 177.471 0.244 RESID 11 (A): CA 52.525 52.525 52.156 0.369 RESID 11 (A): CB 19.094 19.094 18.532 0.562 RESID 11 (A): H 8.257 8.257 7.874 0.383 RESID 12 (K): N 120.850 120.850 124.081 -3.231 RESID 12 (K): HA 4.325 4.325 4.253 0.072 RESID 12 (K): C 176.655 176.655 175.988 0.667 RESID 12 (K): CA 56.114 56.114 56.361 -0.247 RESID 12 (K): CB 32.985 32.985 32.697 0.288 RESID 12 (K): H 8.217 8.217 8.644 -0.427 RESID 13 (K): N 122.258 122.258 119.712 2.546 RESID 13 (K): HA 4.608 4.608 4.278 0.330 RESID 13 (K): C 177.005 177.005 177.343 -0.338 RESID 13 (K): CA 55.875 55.875 56.693 -0.818 RESID 13 (K): CB 33.731 33.731 32.566 1.165 RESID 13 (K): H 8.317 8.317 7.521 0.796 RESID 14 (T): N 113.409 113.409 116.422 -3.013 RESID 14 (T): HA 4.387 4.387 4.384 0.003 RESID 14 (T): C 175.215 175.215 175.966 -0.751 RESID 14 (T): CA 61.057 61.057 61.588 -0.531 RESID 14 (T): CB 70.754 70.754 70.194 0.560 RESID 14 (T): H 8.747 8.747 8.322 0.425 RESID 15 (K): N 120.711 120.711 123.098 -2.387 RESID 15 (K): HA 3.963 3.963 3.937 0.026 RESID 15 (K): C 178.898 178.898 178.969 -0.071 RESID 15 (K): CA 59.587 59.587 59.944 -0.357 RESID 15 (K): CB 32.016 32.016 32.082 -0.066 RESID 15 (K): H 8.804 8.804 8.798 0.006 RESID 16 (E): N 119.447 119.447 118.555 0.892 RESID 16 (E): HA 4.043 4.043 3.948 0.095 RESID 16 (E): C 179.536 179.536 178.842 0.694 RESID 16 (E): CA 60.111 60.111 59.623 0.488 RESID 16 (E): CB 28.697 28.697 29.186 -0.489 RESID 16 (E): H 8.715 8.715 8.560 0.155 RESID 17 (Q): N 119.610 119.610 118.820 0.790 RESID 17 (Q): HA 3.861 3.861 3.927 -0.066 RESID 17 (Q): C 177.725 177.725 178.231 -0.506 RESID 17 (Q): CA 58.885 58.885 58.572 0.313 RESID 17 (Q): CB 28.701 28.701 28.893 -0.192 RESID 17 (Q): H 7.811 7.811 7.421 0.390 RESID 18 (L): N 116.893 116.893 120.166 -3.273 RESID 18 (L): HA 3.584 3.584 3.470 0.114 RESID 18 (L): C 178.250 178.250 178.350 -0.100 RESID 18 (L): CA 57.228 57.228 57.532 -0.304 RESID 18 (L): CB 41.663 41.663 41.903 -0.240 RESID 18 (L): H 8.190 8.190 8.170 0.020 RESID 19 (A): N 120.561 120.561 120.765 -0.204 RESID 19 (A): HA 3.987 3.987 4.052 -0.065 RESID 19 (A): C 180.071 180.071 179.501 0.570 RESID 19 (A): CA 55.131 55.131 55.499 -0.368 RESID 19 (A): CB 17.921 17.921 17.978 -0.057 RESID 19 (A): H 8.013 8.013 7.795 0.218 RESID 20 (E): N 115.648 115.648 118.698 -3.050 RESID 20 (E): HA 4.037 4.037 4.069 -0.032 RESID 20 (E): C 179.526 179.526 179.005 0.521 RESID 20 (E): CA 57.944 57.944 58.868 -0.924 RESID 20 (E): CB 28.860 28.860 28.995 -0.135 RESID 20 (E): H 7.165 7.165 7.775 -0.610 RESID 21 (L): N 120.140 120.140 119.662 0.478 RESID 21 (L): HA 3.558 3.558 3.801 -0.243 RESID 21 (L): C 177.344 177.344 178.836 -1.492 RESID 21 (L): CA 57.911 57.911 57.266 0.645 RESID 21 (L): CB 37.832 37.832 40.417 -2.585 RESID 21 (L): H 7.428 7.428 7.672 -0.244 RESID 22 (K): N 117.352 117.352 119.801 -2.449 RESID 22 (K): HA 3.976 3.976 4.389 -0.413 RESID 22 (K): C 178.805 178.805 179.173 -0.368 RESID 22 (K): CA 60.282 60.282 59.878 0.404 RESID 22 (K): CB 32.174 32.174 32.359 -0.185 RESID 22 (K): H 8.021 8.021 7.438 0.583 RESID 23 (V): N 117.470 117.470 119.381 -1.911 RESID 23 (V): HA 3.697 3.697 3.675 0.022 RESID 23 (V): C 178.291 178.291 177.837 0.454 RESID 23 (V): CA 66.421 66.421 66.480 -0.059 RESID 23 (V): CB 31.710 31.710 31.436 0.274 RESID 23 (V): H 7.618 7.618 7.664 -0.046 RESID 24 (S): N 113.371 113.371 115.011 -1.640 RESID 24 (S): HA 4.247 4.247 4.226 0.021 RESID 24 (S): C 177.015 177.015 176.554 0.461 RESID 24 (S): CA 61.550 61.550 61.432 0.118 RESID 24 (S): CB 62.987 62.987 63.212 -0.225 RESID 24 (S): H 7.340 7.340 7.669 -0.329 RESID 25 (Y): N 120.532 120.532 123.467 -2.935 RESID 25 (Y): HA 4.252 4.252 4.636 -0.385 RESID 25 (Y): C 176.470 176.470 177.225 -0.755 RESID 25 (Y): CA 61.795 61.795 61.387 0.408 RESID 25 (Y): CB 38.611 38.611 38.860 -0.249 RESID 25 (Y): H 8.888 8.888 8.118 0.770 RESID 26 (L): N 115.079 115.079 117.802 -2.723 RESID 26 (L): HA 4.035 4.035 3.962 0.073 RESID 26 (L): C 179.021 179.021 178.649 0.372 RESID 26 (L): CA 56.850 56.850 56.964 -0.114 RESID 26 (L): CB 41.983 41.983 41.726 0.257 RESID 26 (L): H 7.953 7.953 8.164 -0.211 RESID 27 (K): N 119.058 119.058 117.816 1.242 RESID 27 (K): HA 4.169 4.169 4.192 -0.024 RESID 27 (K): C 177.375 177.375 176.375 1.000 RESID 27 (K): CA 58.501 58.501 57.322 1.179 RESID 27 (K): CB 32.633 32.633 33.228 -0.595 RESID 27 (K): H 7.503 7.503 7.925 -0.422 RESID 28 (N): N 116.296 116.296 114.363 1.933 RESID 28 (N): HA 4.520 4.520 4.714 -0.194 RESID 28 (N): C 174.134 174.134 173.900 0.234 RESID 28 (N): CA 53.705 53.705 52.418 1.287 RESID 28 (N): CB 39.366 39.366 40.471 -1.105 RESID 28 (N): H 8.163 8.163 7.962 0.201 RESID 29 (Q): N 123.819 123.819 119.715 4.104 RESID 29 (Q): HA 3.850 3.850 3.722 0.128 RESID 29 (Q): C 173.785 173.785 173.441 0.344 RESID 29 (Q): CA 57.602 57.602 57.770 -0.168 RESID 29 (Q): CB 28.230 28.230 28.735 -0.505 RESID 29 (Q): H 8.560 8.560 8.382 0.178 RESID 30 (F): N 116.997 116.997 115.890 1.107 RESID 30 (F): HA 4.742 4.742 4.776 -0.034 RESID 30 (F): CA 53.470 53.470 53.942 -0.472 RESID 30 (F): CB 39.136 39.136 38.617 0.520 RESID 30 (F): H 8.014 8.014 7.752 0.262 RESID 31 (P): HA 3.979 3.979 4.638 -0.659 RESID 31 (P): C 177.285 177.285 177.113 0.172 RESID 31 (P): CA 62.264 62.264 62.163 0.101 RESID 31 (P): CB 30.777 30.777 32.454 -1.677 RESID 32 (H): N 120.779 120.779 118.342 2.437 RESID 32 (H): HA 4.575 4.575 4.454 0.121 RESID 32 (H): C 176.601 176.601 176.115 0.486 RESID 32 (H): CA 55.416 55.416 58.209 -2.793 RESID 32 (H): CB 31.396 31.396 30.087 1.309 RESID 32 (H): H 8.401 8.401 8.974 -0.573 RESID 33 (D): N 124.390 124.390 115.614 8.776 RESID 33 (D): HA 4.276 4.276 4.674 -0.398 RESID 33 (D): C 178.064 178.064 176.628 1.436 RESID 33 (D): CA 58.486 58.486 55.118 3.368 RESID 33 (D): CB 40.451 40.451 40.755 -0.304 RESID 33 (D): H 8.691 8.691 8.395 0.296 RESID 34 (S): N 114.256 114.256 116.199 -1.943 RESID 34 (S): HA 4.109 4.109 4.177 -0.068 RESID 34 (S): C 176.645 176.645 176.248 0.397 RESID 34 (S): CA 60.282 60.282 61.279 -0.997 RESID 34 (S): CB 61.931 61.931 63.161 -1.230 RESID 34 (S): H 9.494 9.494 8.247 1.247 RESID 35 (E): N 126.075 126.075 122.360 3.715 RESID 35 (E): HA 4.903 4.903 4.074 0.829 RESID 35 (E): C 177.715 177.715 178.583 -0.868 RESID 35 (E): CA 56.884 56.884 59.150 -2.266 RESID 35 (E): CB 28.521 28.521 29.356 -0.835 RESID 35 (E): H 7.493 7.493 8.661 -1.168 RESID 36 (I): N 120.906 120.906 119.030 1.876 RESID 36 (I): HA 3.603 3.603 3.878 -0.275 RESID 36 (I): C 177.725 177.725 178.223 -0.498 RESID 36 (I): CA 64.945 64.945 64.530 0.415 RESID 36 (I): CB 35.873 35.873 37.974 -2.101 RESID 36 (I): H 7.697 7.697 7.294 0.403 RESID 37 (I): N 119.451 119.451 120.514 -1.063 RESID 37 (I): HA 3.959 3.959 3.569 0.390 RESID 37 (I): C 178.085 178.085 177.813 0.272 RESID 37 (I): CA 64.734 64.734 65.539 -0.805 RESID 37 (I): CB 37.781 37.781 37.492 0.289 RESID 37 (I): H 8.229 8.229 7.975 0.254 RESID 38 (R): N 122.344 122.344 120.473 1.871 RESID 38 (R): HA 3.968 3.968 4.004 -0.036 RESID 38 (R): C 179.165 179.165 178.712 0.453 RESID 38 (R): CA 59.921 59.921 59.811 0.110 RESID 38 (R): CB 30.663 30.663 30.139 0.524 RESID 38 (R): H 7.664 7.664 7.881 -0.217 RESID 39 (L): N 117.479 117.479 119.154 -1.675 RESID 39 (L): HA 4.026 4.026 3.934 0.092 RESID 39 (L): C 181.316 181.316 178.958 2.358 RESID 39 (L): CA 57.580 57.580 57.807 -0.227 RESID 39 (L): CB 43.384 43.384 41.766 1.619 RESID 39 (L): H 8.629 8.629 7.896 0.733 RESID 40 (M): N 126.468 126.468 118.196 8.272 RESID 40 (M): HA 3.957 3.957 4.225 -0.268 RESID 40 (M): C 178.466 178.466 179.139 -0.673 RESID 40 (M): CA 60.109 60.109 59.157 0.952 RESID 40 (M): CB 34.065 34.065 32.500 1.565 RESID 40 (M): H 9.112 9.112 8.047 1.065 RESID 41 (K): N 119.282 119.282 118.618 0.664 RESID 41 (K): HA 4.040 4.040 4.097 -0.057 RESID 41 (K): C 178.805 178.805 178.610 0.195 RESID 41 (K): CA 59.215 59.215 58.625 0.590 RESID 41 (K): CB 32.127 32.127 32.360 -0.233 RESID 41 (K): H 7.721 7.721 7.600 0.121 RESID 42 (I): N 114.582 114.582 118.397 -3.815 RESID 42 (I): HA 4.150 4.150 3.973 0.177 RESID 42 (I): C 177.365 177.365 177.925 -0.560 RESID 42 (I): CA 62.717 62.717 63.485 -0.768 RESID 42 (I): CB 38.830 38.830 37.719 1.111 RESID 42 (I): H 7.804 7.804 7.934 -0.130 RESID 43 (T): N 107.511 107.511 111.213 -3.702 RESID 43 (T): HA 4.536 4.536 4.197 0.339 RESID 43 (T): C 176.120 176.120 176.108 0.012 RESID 43 (T): CA 63.136 63.136 63.891 -0.755 RESID 43 (T): CB 72.060 72.060 69.834 2.226 RESID 43 (T): H 8.313 8.313 8.198 0.115 RESID 44 (G): N 111.235 111.235 110.028 1.207 RESID 44 (G): C 174.134 174.134 174.661 -0.527 RESID 44 (G): CA 45.805 45.805 44.820 0.985 RESID 44 (G): H 8.055 8.055 7.771 0.284 RESID 45 (L): N 120.586 120.586 121.972 -1.386 RESID 45 (L): HA 4.505 4.505 4.482 0.023 RESID 45 (L): C 176.634 176.634 177.591 -0.957 RESID 45 (L): CA 53.757 53.757 54.069 -0.312 RESID 45 (L): CB 43.306 43.306 42.954 0.352 RESID 45 (L): H 7.708 7.708 7.633 0.075 RESID 46 (T): N 109.308 109.308 110.057 -0.749 RESID 46 (T): HA 4.325 4.325 4.502 -0.177 RESID 46 (T): C 175.215 175.215 175.672 -0.457 RESID 46 (T): CA 60.914 60.914 60.760 0.154 RESID 46 (T): CB 71.237 71.237 70.829 0.408 RESID 46 (T): H 8.570 8.570 8.424 0.146 RESID 47 (K): N 121.342 121.342 123.406 -2.064 RESID 47 (K): HA 3.685 3.685 3.983 -0.298 RESID 47 (K): C 178.805 178.805 178.618 0.187 RESID 47 (K): CA 60.792 60.792 60.362 0.430 RESID 47 (K): CB 32.334 32.334 32.131 0.203 RESID 47 (K): H 8.797 8.797 8.283 0.514 RESID 48 (G): N 104.143 104.143 106.708 -2.565 RESID 48 (G): C 177.149 177.149 176.396 0.753 RESID 48 (G): CA 46.889 46.889 46.976 -0.087 RESID 48 (G): H 8.715 8.715 8.625 0.090 RESID 49 (E): N 121.943 121.943 122.320 -0.377 RESID 49 (E): HA 4.090 4.090 4.053 0.037 RESID 49 (E): C 179.886 179.886 179.242 0.644 RESID 49 (E): CA 59.183 59.183 58.968 0.215 RESID 49 (E): CB 30.690 30.690 29.611 1.079 RESID 49 (E): H 7.851 7.851 7.597 0.254 RESID 50 (I): N 121.748 121.748 120.553 1.195 RESID 50 (I): HA 3.760 3.760 3.547 0.213 RESID 50 (I): C 177.735 177.735 177.900 -0.165 RESID 50 (I): CA 66.118 66.118 65.257 0.861 RESID 50 (I): CB 38.112 38.112 37.827 0.285 RESID 50 (I): H 8.224 8.224 7.989 0.235 RESID 51 (K): N 119.119 119.119 118.813 0.306 RESID 51 (K): HA 4.061 4.061 4.575 -0.514 RESID 51 (K): C 179.526 179.526 179.190 0.336 RESID 51 (K): CA 61.120 61.120 59.474 1.646 RESID 51 (K): CB 31.896 31.896 32.422 -0.526 RESID 51 (K): H 8.842 8.842 8.095 0.747 RESID 52 (K): N 120.252 120.252 121.080 -0.828 RESID 52 (K): HA 4.194 4.194 4.162 0.032 RESID 52 (K): C 176.830 176.830 178.174 -1.344 RESID 52 (K): CA 58.750 58.750 58.847 -0.097 RESID 52 (K): CB 32.387 32.387 32.025 0.362 RESID 52 (K): H 8.208 8.208 7.877 0.331 RESID 53 (W): N 120.333 120.333 121.262 -0.929 RESID 53 (W): HA 4.189 4.189 4.302 -0.113 RESID 53 (W): C 180.266 180.266 178.019 2.247 RESID 53 (W): CA 62.719 62.719 60.846 1.873 RESID 53 (W): CB 28.154 28.154 29.249 -1.095 RESID 53 (W): H 8.132 8.132 7.758 0.374 RESID 54 (F): N 120.742 120.742 116.503 4.239 RESID 54 (F): HA 3.714 3.714 3.843 -0.129 RESID 54 (F): C 177.488 177.488 177.802 -0.314 RESID 54 (F): CA 63.893 63.893 61.598 2.295 RESID 54 (F): CB 39.402 39.402 38.189 1.213 RESID 54 (F): H 8.903 8.903 7.946 0.957 RESID 55 (S): N 113.136 113.136 114.632 -1.496 RESID 55 (S): HA 4.063 4.063 4.177 -0.114 RESID 55 (S): C 177.571 177.571 176.381 1.190 RESID 55 (S): CA 62.419 62.419 61.744 0.675 RESID 55 (S): CB 62.673 62.673 62.902 -0.229 RESID 55 (S): H 8.136 8.136 7.787 0.349 RESID 56 (D): N 122.871 122.871 120.878 1.993 RESID 56 (D): HA 4.298 4.298 4.504 -0.206 RESID 56 (D): C 178.085 178.085 178.121 -0.036 RESID 56 (D): CA 56.963 56.963 56.846 0.117 RESID 56 (D): CB 39.721 39.721 40.441 -0.720 RESID 56 (D): H 9.091 9.091 7.674 1.417 RESID 57 (T): N 118.957 118.957 116.428 2.529 RESID 57 (T): HA 3.335 3.335 3.607 -0.272 RESID 57 (T): C 175.925 175.925 175.950 -0.025 RESID 57 (T): CA 67.064 67.064 65.775 1.289 RESID 57 (T): CB 67.387 67.387 67.659 -0.272 RESID 57 (T): H 7.926 7.926 7.507 0.419 RESID 58 (R): N 120.980 120.980 121.892 -0.912 RESID 58 (R): HA 4.201 4.201 4.127 0.074 RESID 58 (R): C 179.536 179.536 178.318 1.218 RESID 58 (R): CA 59.976 59.976 59.441 0.535 RESID 58 (R): CB 31.394 31.394 30.004 1.390 RESID 58 (R): H 8.139 8.139 7.463 0.676 RESID 59 (Y): N 119.449 119.449 119.834 -0.385 RESID 59 (Y): HA 4.144 4.144 4.086 0.058 RESID 59 (Y): C 178.075 178.075 177.170 0.905 RESID 59 (Y): CA 61.320 61.320 61.198 0.122 RESID 59 (Y): CB 38.002 38.002 38.265 -0.263 RESID 59 (Y): H 8.004 8.004 7.732 0.272 RESID 60 (N): N 118.169 118.169 116.507 1.662 RESID 60 (N): HA 4.354 4.354 4.116 0.238 RESID 60 (N): C 177.005 177.005 176.925 0.080 RESID 60 (N): CA 55.160 55.160 55.565 -0.405 RESID 60 (N): CB 38.292 38.292 38.546 -0.254 RESID 60 (N): H 8.354 8.354 7.759 0.595 RESID 61 (Q): N 118.671 118.671 118.311 0.360 RESID 61 (Q): HA 4.141 4.141 4.060 0.081 RESID 61 (Q): C 177.046 177.046 177.576 -0.530 RESID 61 (Q): CA 57.217 57.217 58.195 -0.978 RESID 61 (Q): CB 28.466 28.466 29.035 -0.569 RESID 61 (Q): H 7.971 7.971 7.855 0.116 RESID 62 (R): N 119.140 119.140 115.265 3.875 RESID 62 (R): HA 4.189 4.189 4.323 -0.134 RESID 62 (R): C 176.655 176.655 176.920 -0.265 RESID 62 (R): CA 57.462 57.462 56.863 0.599 RESID 62 (R): CB 29.896 29.896 30.715 -0.819 RESID 62 (R): H 7.690 7.690 7.473 0.217 RESID 63 (N): N 117.472 117.472 119.161 -1.689 RESID 63 (N): HA 4.734 4.734 4.812 -0.078 RESID 63 (N): C 175.194 175.194 174.284 0.910 RESID 63 (N): CA 53.141 53.141 52.118 1.023 RESID 63 (N): CB 38.875 38.875 38.908 -0.033 RESID 63 (N): H 8.003 8.003 7.818 0.185 RESID 64 (S): N 115.768 115.768 118.746 -2.978 RESID 64 (S): HA 4.402 4.402 4.473 -0.071 RESID 64 (S): C 174.721 174.721 174.643 0.078 RESID 64 (S): CA 58.758 58.758 58.788 -0.030 RESID 64 (S): CB 63.620 63.620 64.151 -0.531 RESID 64 (S): H 7.942 7.942 8.259 -0.317 RESID 65 (K): N 122.579 122.579 122.767 -0.188 RESID 65 (K): HA 4.310 4.310 4.505 -0.195 RESID 65 (K): C 176.665 176.665 175.028 1.637 RESID 65 (K): CA 56.366 56.366 55.904 0.462 RESID 65 (K): CB 33.054 33.054 34.382 -1.328 RESID 65 (K): H 8.319 8.319 8.012 0.307 RESID 66 (S): N 115.560 115.560 119.638 -4.078 RESID 66 (S): HA 4.425 4.425 4.396 0.029 RESID 66 (S): CA 58.577 58.577 58.759 -0.182 RESID 66 (S): CB 63.670 63.670 63.174 0.496 RESID 66 (S): H 8.184 8.184 8.483 -0.299 RESID 67 (N): HA 4.703 4.703 4.875 -0.172 RESID 67 (N): C 175.196 175.196 174.595 0.601 RESID 67 (N): CA 53.417 53.417 52.302 1.115 RESID 67 (N): CB 38.593 38.593 39.513 -0.920 RESID 68 (Q): N 120.106 120.106 120.119 -0.013 RESID 68 (Q): HA 4.303 4.303 4.299 0.004 RESID 68 (Q): C 175.708 175.708 176.091 -0.383 RESID 68 (Q): CA 56.172 56.172 55.944 0.228 RESID 68 (Q): CB 29.172 29.172 28.624 0.548 RESID 68 (Q): H 8.283 8.283 8.591 -0.308 RESID 69 (C): N 119.599 119.599 122.547 -2.948 RESID 69 (C): HA 4.404 4.404 4.130 0.274 RESID 69 (C): C 174.412 174.412 173.466 0.946 RESID 69 (C): CA 58.693 58.693 59.342 -0.649 RESID 69 (C): CB 27.610 27.610 26.883 0.727 RESID 69 (C): H 8.313 8.313 8.755 -0.442 RESID 70 (L): N 123.832 123.832 127.242 -3.410 RESID 70 (L): HA 4.267 4.267 4.313 -0.046 RESID 70 (L): C 176.645 176.645 176.527 0.118 RESID 70 (L): CA 55.283 55.283 55.242 0.041 RESID 70 (L): CB 42.259 42.259 42.492 -0.233 RESID 70 (L): H 8.201 8.201 8.144 0.057 RESID 71 (H): N 119.423 119.423 120.489 -1.066 RESID 71 (H): HA 4.648 4.648 4.771 -0.123 RESID 71 (H): C 174.494 174.494 174.788 -0.294 RESID 71 (H): CA 55.424 55.424 54.933 0.491 RESID 71 (H): CB 29.687 29.687 32.348 -2.661 RESID 71 (H): H 8.308 8.308 8.581 -0.273 RESID 72 (L): N 122.990 122.990 123.750 -0.760 RESID 72 (L): HA 4.333 4.333 4.361 -0.028 RESID 72 (L): C 176.645 176.645 176.352 0.293 RESID 72 (L): CA 54.981 54.981 54.893 0.088 RESID 72 (L): CB 42.181 42.181 40.690 1.491 RESID 72 (L): H 8.146 8.146 8.560 -0.414 RESID 73 (N): HA 4.733 4.733 4.894 -0.161 RESID 73 (N): C 173.774 173.774 174.650 -0.876 RESID 73 (N): CA 53.033 53.033 52.515 0.518 RESID 73 (N): CB 38.928 38.928 39.957 -1.029 RESID 73 (N): H 8.428 8.428 8.398 0.030 N HA C CA CB H RESID 5 (D): 0.085 -0.273 0.551 -1.028 0.504 -0.042 RESID 6 (S): -2.525 -0.227 -0.403 0.385 -0.912 -0.060 RESID 7 (F): 4.248 0.271 -0.121 0.075 2.760 -0.193 RESID 8 (G): 3.229 ----- -0.803 -0.513 ----- 0.370 RESID 9 (I): -0.417 -0.140 0.728 1.170 1.006 0.161 RESID 10 (R): -2.761 -0.088 0.128 -0.122 -0.140 -0.138 RESID 11 (A): 2.085 -0.038 0.244 0.369 0.562 0.383 RESID 12 (K): -3.231 0.072 0.667 -0.247 0.288 -0.427 RESID 13 (K): 2.546 0.330 -0.338 -0.818 1.165 0.796 RESID 14 (T): -3.013 0.003 -0.751 -0.531 0.560 0.425 RESID 15 (K): -2.387 0.026 -0.071 -0.357 -0.066 0.006 RESID 16 (E): 0.892 0.095 0.694 0.488 -0.489 0.155 RESID 17 (Q): 0.790 -0.066 -0.506 0.313 -0.192 0.390 RESID 18 (L): -3.273 0.114 -0.100 -0.304 -0.240 0.020 RESID 19 (A): -0.204 -0.065 0.570 -0.368 -0.057 0.218 RESID 20 (E): -3.050 -0.032 0.521 -0.924 -0.135 -0.610 RESID 21 (L): 0.478 -0.243 -1.492 0.645 -2.585 -0.244 RESID 22 (K): -2.449 -0.413 -0.368 0.404 -0.185 0.583 RESID 23 (V): -1.911 0.022 0.454 -0.059 0.274 -0.046 RESID 24 (S): -1.640 0.021 0.461 0.118 -0.225 -0.329 RESID 25 (Y): -2.935 -0.385 -0.755 0.408 -0.249 0.770 RESID 26 (L): -2.723 0.073 0.372 -0.114 0.257 -0.211 RESID 27 (K): 1.242 -0.024 1.000 1.179 -0.595 -0.422 RESID 28 (N): 1.933 -0.194 0.234 1.287 -1.105 0.201 RESID 29 (Q): 4.104 0.128 0.344 -0.168 -0.505 0.178 RESID 30 (F): 1.107 -0.034 ----- -0.472 0.520 0.262 RESID 31 (P): ----- -0.659 0.172 0.101 -1.677 ----- RESID 32 (H): 2.437 0.121 0.486 -2.793 1.309 -0.573 RESID 33 (D): 8.776 -0.398 1.436 3.368 -0.304 0.296 RESID 34 (S): -1.943 -0.068 0.397 -0.997 -1.230 1.247 RESID 35 (E): 3.715 0.829 -0.868 -2.266 -0.835 -1.168 RESID 36 (I): 1.876 -0.275 -0.498 0.415 -2.101 0.403 RESID 37 (I): -1.063 0.390 0.272 -0.805 0.289 0.254 RESID 38 (R): 1.871 -0.036 0.453 0.110 0.524 -0.217 RESID 39 (L): -1.675 0.092 2.358 -0.227 1.619 0.733 RESID 40 (M): 8.272 -0.268 -0.673 0.952 1.565 1.065 RESID 41 (K): 0.664 -0.057 0.195 0.590 -0.233 0.121 RESID 42 (I): -3.815 0.177 -0.560 -0.768 1.111 -0.130 RESID 43 (T): -3.702 0.339 0.012 -0.755 2.226 0.115 RESID 44 (G): 1.207 ----- -0.527 0.985 ----- 0.284 RESID 45 (L): -1.386 0.023 -0.957 -0.312 0.352 0.075 RESID 46 (T): -0.749 -0.177 -0.457 0.154 0.408 0.146 RESID 47 (K): -2.064 -0.298 0.187 0.430 0.203 0.514 RESID 48 (G): -2.565 ----- 0.753 -0.087 ----- 0.090 RESID 49 (E): -0.377 0.037 0.644 0.215 1.079 0.254 RESID 50 (I): 1.195 0.213 -0.165 0.861 0.285 0.235 RESID 51 (K): 0.306 -0.514 0.336 1.646 -0.526 0.747 RESID 52 (K): -0.828 0.032 -1.344 -0.097 0.362 0.331 RESID 53 (W): -0.929 -0.113 2.247 1.873 -1.095 0.374 RESID 54 (F): 4.239 -0.129 -0.314 2.295 1.213 0.957 RESID 55 (S): -1.496 -0.114 1.190 0.675 -0.229 0.349 RESID 56 (D): 1.993 -0.206 -0.036 0.117 -0.720 1.417 RESID 57 (T): 2.529 -0.272 -0.025 1.289 -0.272 0.419 RESID 58 (R): -0.912 0.074 1.218 0.535 1.390 0.676 RESID 59 (Y): -0.385 0.058 0.905 0.122 -0.263 0.272 RESID 60 (N): 1.662 0.238 0.080 -0.405 -0.254 0.595 RESID 61 (Q): 0.360 0.081 -0.530 -0.978 -0.569 0.116 RESID 62 (R): 3.875 -0.134 -0.265 0.599 -0.819 0.217 RESID 63 (N): -1.689 -0.078 0.910 1.023 -0.033 0.185 RESID 64 (S): -2.978 -0.071 0.078 -0.030 -0.531 -0.317 RESID 65 (K): -0.188 -0.195 1.637 0.462 -1.328 0.307 RESID 66 (S): -4.078 0.029 ----- -0.182 0.496 -0.299 RESID 67 (N): ----- -0.172 0.601 1.115 -0.920 ----- RESID 68 (Q): -0.013 0.004 -0.383 0.228 0.548 -0.308 RESID 69 (C): -2.948 0.274 0.946 -0.649 0.727 -0.442 RESID 70 (L): -3.410 -0.046 0.118 0.041 -0.233 0.057 RESID 71 (H): -1.066 -0.123 -0.294 0.491 -2.661 -0.273 RESID 72 (L): -0.760 -0.028 0.293 0.088 1.491 -0.414 RESID 73 (N): ----- -0.161 -0.876 0.518 -1.029 0.030 DATA CS_STAT_INFO N RMS: 2.693 ppm Count: 66 Average Difference: 0.088 +/- 2.712 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 67 Average Difference: 0.043 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.752 ppm Count: 68 Average Difference: -0.153 +/- 0.742 ppm DATA CS_STAT_INFO CA RMS: 0.923 ppm Count: 70 Average Difference: -0.164 +/- 0.915 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 67 Average Difference: 0.014 +/- 1.008 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 67 Average Difference: -0.163 +/- 0.449 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.597 -0.213 RESID 4 (P): C 176.388 176.388 175.868 0.520 RESID 4 (P): CA 63.097 63.097 62.504 0.593 RESID 4 (P): CB 32.056 32.056 32.394 -0.338 RESID 5 (D): N 120.482 120.482 122.870 -2.388 RESID 5 (D): HA 4.544 4.544 4.668 -0.124 RESID 5 (D): C 176.336 176.336 175.953 0.383 RESID 5 (D): CA 54.322 54.322 54.167 0.155 RESID 5 (D): CB 41.006 41.006 40.692 0.314 RESID 5 (D): H 8.415 8.415 8.632 -0.217 RESID 6 (S): N 115.481 115.481 115.381 0.100 RESID 6 (S): HA 4.326 4.326 4.320 0.006 RESID 6 (S): C 174.494 174.494 174.834 -0.340 RESID 6 (S): CA 58.559 58.559 58.492 0.067 RESID 6 (S): CB 63.461 63.461 63.692 -0.231 RESID 6 (S): H 8.146 8.146 7.801 0.345 RESID 7 (F): N 121.475 121.475 126.735 -5.260 RESID 7 (F): HA 4.559 4.559 4.263 0.296 RESID 7 (F): C 176.285 176.285 174.037 2.248 RESID 7 (F): CA 58.227 58.227 58.425 -0.198 RESID 7 (F): CB 39.213 39.213 38.945 0.268 RESID 7 (F): H 8.236 8.236 8.408 -0.172 RESID 8 (G): N 109.715 109.715 113.645 -3.930 RESID 8 (G): C 174.124 174.124 173.402 0.722 RESID 8 (G): CA 45.366 45.366 44.616 0.750 RESID 8 (G): H 8.256 8.256 7.985 0.271 RESID 9 (I): N 120.361 120.361 122.387 -2.026 RESID 9 (I): HA 4.112 4.112 4.148 -0.036 RESID 9 (I): C 176.429 176.429 175.942 0.487 RESID 9 (I): CA 61.453 61.453 61.392 0.061 RESID 9 (I): CB 38.386 38.386 35.652 2.734 RESID 9 (I): H 7.975 7.975 8.166 -0.191 RESID 10 (R): N 124.698 124.698 126.082 -1.384 RESID 10 (R): HA 4.326 4.326 4.433 -0.107 RESID 10 (R): C 175.925 175.925 176.054 -0.129 RESID 10 (R): CA 55.824 55.824 55.898 -0.074 RESID 10 (R): CB 30.482 30.482 30.495 -0.013 RESID 10 (R): H 8.407 8.407 8.243 0.164 RESID 11 (A): N 124.966 124.966 125.869 -0.903 RESID 11 (A): HA 4.273 4.273 4.525 -0.252 RESID 11 (A): C 177.715 177.715 177.307 0.408 RESID 11 (A): CA 52.525 52.525 51.532 0.993 RESID 11 (A): CB 19.094 19.094 18.963 0.131 RESID 11 (A): H 8.257 8.257 8.142 0.115 RESID 12 (K): N 120.850 120.850 125.624 -4.774 RESID 12 (K): HA 4.325 4.325 4.348 -0.023 RESID 12 (K): C 176.655 176.655 175.836 0.819 RESID 12 (K): CA 56.114 56.114 56.347 -0.233 RESID 12 (K): CB 32.985 32.985 33.197 -0.212 RESID 12 (K): H 8.217 8.217 8.521 -0.304 RESID 13 (K): N 122.258 122.258 117.642 4.616 RESID 13 (K): HA 4.608 4.608 4.033 0.575 RESID 13 (K): C 177.005 177.005 176.472 0.533 RESID 13 (K): CA 55.875 55.875 57.167 -1.292 RESID 13 (K): CB 33.731 33.731 32.009 1.722 RESID 13 (K): H 8.317 8.317 8.478 -0.161 RESID 14 (T): N 113.409 113.409 114.429 -1.020 RESID 14 (T): HA 4.387 4.387 4.463 -0.076 RESID 14 (T): C 175.215 175.215 175.968 -0.753 RESID 14 (T): CA 61.057 61.057 61.327 -0.270 RESID 14 (T): CB 70.754 70.754 70.854 -0.100 RESID 14 (T): H 8.747 8.747 8.430 0.317 RESID 15 (K): N 120.711 120.711 124.389 -3.678 RESID 15 (K): HA 3.963 3.963 3.849 0.114 RESID 15 (K): C 178.898 178.898 178.295 0.603 RESID 15 (K): CA 59.587 59.587 60.292 -0.705 RESID 15 (K): CB 32.016 32.016 32.216 -0.200 RESID 15 (K): H 8.804 8.804 8.922 -0.118 RESID 16 (E): N 119.447 119.447 117.183 2.264 RESID 16 (E): HA 4.043 4.043 4.048 -0.005 RESID 16 (E): C 179.536 179.536 179.223 0.313 RESID 16 (E): CA 60.111 60.111 59.151 0.960 RESID 16 (E): CB 28.697 28.697 28.959 -0.262 RESID 16 (E): H 8.715 8.715 8.516 0.199 RESID 17 (Q): N 119.610 119.610 119.554 0.056 RESID 17 (Q): HA 3.861 3.861 3.928 -0.067 RESID 17 (Q): C 177.725 177.725 178.485 -0.760 RESID 17 (Q): CA 58.885 58.885 58.841 0.044 RESID 17 (Q): CB 28.701 28.701 28.668 0.034 RESID 17 (Q): H 7.811 7.811 7.446 0.365 RESID 18 (L): N 116.893 116.893 119.629 -2.736 RESID 18 (L): HA 3.584 3.584 3.734 -0.150 RESID 18 (L): C 178.250 178.250 178.326 -0.076 RESID 18 (L): CA 57.228 57.228 57.092 0.136 RESID 18 (L): CB 41.663 41.663 41.922 -0.259 RESID 18 (L): H 8.190 8.190 7.781 0.409 RESID 19 (A): N 120.561 120.561 121.519 -0.958 RESID 19 (A): HA 3.987 3.987 3.939 0.048 RESID 19 (A): C 180.071 180.071 179.606 0.465 RESID 19 (A): CA 55.131 55.131 55.399 -0.268 RESID 19 (A): CB 17.921 17.921 17.973 -0.052 RESID 19 (A): H 8.013 8.013 7.992 0.021 RESID 20 (E): N 115.648 115.648 118.436 -2.788 RESID 20 (E): HA 4.037 4.037 4.030 0.007 RESID 20 (E): C 179.526 179.526 179.221 0.305 RESID 20 (E): CA 57.944 57.944 58.813 -0.869 RESID 20 (E): CB 28.860 28.860 29.162 -0.302 RESID 20 (E): H 7.165 7.165 7.762 -0.597 RESID 21 (L): N 120.140 120.140 119.995 0.145 RESID 21 (L): HA 3.558 3.558 3.781 -0.223 RESID 21 (L): C 177.344 177.344 178.606 -1.262 RESID 21 (L): CA 57.911 57.911 57.167 0.744 RESID 21 (L): CB 37.832 37.832 40.567 -2.735 RESID 21 (L): H 7.428 7.428 7.432 -0.004 RESID 22 (K): N 117.352 117.352 119.837 -2.485 RESID 22 (K): HA 3.976 3.976 4.207 -0.231 RESID 22 (K): C 178.805 178.805 179.283 -0.478 RESID 22 (K): CA 60.282 60.282 59.714 0.568 RESID 22 (K): CB 32.174 32.174 32.358 -0.184 RESID 22 (K): H 8.021 8.021 7.564 0.457 RESID 23 (V): N 117.470 117.470 119.627 -2.157 RESID 23 (V): HA 3.697 3.697 3.770 -0.073 RESID 23 (V): C 178.291 178.291 178.016 0.275 RESID 23 (V): CA 66.421 66.421 66.454 -0.033 RESID 23 (V): CB 31.710 31.710 30.916 0.794 RESID 23 (V): H 7.618 7.618 8.209 -0.591 RESID 24 (S): N 113.371 113.371 115.827 -2.456 RESID 24 (S): HA 4.247 4.247 4.273 -0.026 RESID 24 (S): C 177.015 177.015 176.987 0.028 RESID 24 (S): CA 61.550 61.550 61.803 -0.253 RESID 24 (S): CB 62.987 62.987 63.102 -0.115 RESID 24 (S): H 7.340 7.340 7.988 -0.648 RESID 25 (Y): N 120.532 120.532 123.214 -2.682 RESID 25 (Y): HA 4.252 4.252 4.965 -0.713 RESID 25 (Y): C 176.470 176.470 177.237 -0.767 RESID 25 (Y): CA 61.795 61.795 61.204 0.591 RESID 25 (Y): CB 38.611 38.611 38.716 -0.105 RESID 25 (Y): H 8.888 8.888 7.986 0.902 RESID 26 (L): N 115.079 115.079 117.908 -2.829 RESID 26 (L): HA 4.035 4.035 3.948 0.087 RESID 26 (L): C 179.021 179.021 178.736 0.285 RESID 26 (L): CA 56.850 56.850 57.090 -0.240 RESID 26 (L): CB 41.983 41.983 41.980 0.003 RESID 26 (L): H 7.953 7.953 7.817 0.136 RESID 27 (K): N 119.058 119.058 117.514 1.544 RESID 27 (K): HA 4.169 4.169 4.104 0.065 RESID 27 (K): C 177.375 177.375 176.959 0.416 RESID 27 (K): CA 58.501 58.501 58.640 -0.139 RESID 27 (K): CB 32.633 32.633 33.121 -0.488 RESID 27 (K): H 7.503 7.503 7.893 -0.390 RESID 28 (N): N 116.296 116.296 114.734 1.562 RESID 28 (N): HA 4.520 4.520 4.938 -0.418 RESID 28 (N): C 174.134 174.134 174.735 -0.601 RESID 28 (N): CA 53.705 53.705 52.732 0.973 RESID 28 (N): CB 39.366 39.366 40.058 -0.692 RESID 28 (N): H 8.163 8.163 7.980 0.183 RESID 29 (Q): N 123.819 123.819 121.625 2.194 RESID 29 (Q): HA 3.850 3.850 4.183 -0.333 RESID 29 (Q): C 173.785 173.785 175.108 -1.323 RESID 29 (Q): CA 57.602 57.602 56.879 0.723 RESID 29 (Q): CB 28.230 28.230 28.963 -0.733 RESID 29 (Q): H 8.560 8.560 8.690 -0.130 RESID 30 (F): N 116.997 116.997 117.981 -0.984 RESID 30 (F): HA 4.742 4.742 4.575 0.167 RESID 30 (F): CA 53.470 53.470 54.876 -1.406 RESID 30 (F): CB 39.136 39.136 40.565 -1.429 RESID 30 (F): H 8.014 8.014 7.542 0.472 RESID 31 (P): HA 3.979 3.979 4.349 -0.370 RESID 31 (P): C 177.285 177.285 176.485 0.800 RESID 31 (P): CA 62.264 62.264 62.559 -0.295 RESID 31 (P): CB 30.777 30.777 32.831 -2.054 RESID 32 (H): N 120.779 120.779 122.047 -1.268 RESID 32 (H): HA 4.575 4.575 4.253 0.322 RESID 32 (H): C 176.601 176.601 175.974 0.627 RESID 32 (H): CA 55.416 55.416 59.218 -3.803 RESID 32 (H): CB 31.396 31.396 30.168 1.228 RESID 32 (H): H 8.401 8.401 8.491 -0.090 RESID 33 (D): N 124.390 124.390 112.735 11.655 RESID 33 (D): HA 4.276 4.276 4.675 -0.399 RESID 33 (D): C 178.064 178.064 177.559 0.505 RESID 33 (D): CA 58.486 58.486 55.625 2.861 RESID 33 (D): CB 40.451 40.451 40.507 -0.056 RESID 33 (D): H 8.691 8.691 8.099 0.592 RESID 34 (S): N 114.256 114.256 117.283 -3.027 RESID 34 (S): HA 4.109 4.109 4.082 0.027 RESID 34 (S): C 176.645 176.645 176.083 0.562 RESID 34 (S): CA 60.282 60.282 61.703 -1.421 RESID 34 (S): CB 61.931 61.931 63.028 -1.097 RESID 34 (S): H 9.494 9.494 8.631 0.863 RESID 35 (E): N 126.075 126.075 121.463 4.612 RESID 35 (E): HA 4.903 4.903 4.108 0.795 RESID 35 (E): C 177.715 177.715 178.551 -0.836 RESID 35 (E): CA 56.884 56.884 59.021 -2.137 RESID 35 (E): CB 28.521 28.521 28.939 -0.418 RESID 35 (E): H 7.493 7.493 8.758 -1.265 RESID 36 (I): N 120.906 120.906 119.804 1.102 RESID 36 (I): HA 3.603 3.603 3.907 -0.304 RESID 36 (I): C 177.725 177.725 178.084 -0.359 RESID 36 (I): CA 64.945 64.945 64.741 0.204 RESID 36 (I): CB 35.873 35.873 37.723 -1.850 RESID 36 (I): H 7.697 7.697 7.686 0.011 RESID 37 (I): N 119.451 119.451 120.197 -0.746 RESID 37 (I): HA 3.959 3.959 3.698 0.261 RESID 37 (I): C 178.085 178.085 177.942 0.143 RESID 37 (I): CA 64.734 64.734 63.664 1.069 RESID 37 (I): CB 37.781 37.781 36.265 1.516 RESID 37 (I): H 8.229 8.229 8.226 0.003 RESID 38 (R): N 122.344 122.344 120.510 1.834 RESID 38 (R): HA 3.968 3.968 4.020 -0.052 RESID 38 (R): C 179.165 179.165 178.793 0.372 RESID 38 (R): CA 59.921 59.921 59.731 0.190 RESID 38 (R): CB 30.663 30.663 30.166 0.497 RESID 38 (R): H 7.664 7.664 7.382 0.282 RESID 39 (L): N 117.479 117.479 119.213 -1.734 RESID 39 (L): HA 4.026 4.026 3.916 0.110 RESID 39 (L): C 181.316 181.316 179.551 1.765 RESID 39 (L): CA 57.580 57.580 57.743 -0.163 RESID 39 (L): CB 43.384 43.384 41.813 1.571 RESID 39 (L): H 8.629 8.629 7.948 0.681 RESID 40 (M): N 126.468 126.468 116.837 9.631 RESID 40 (M): HA 3.957 3.957 4.451 -0.494 RESID 40 (M): C 178.466 178.466 178.170 0.296 RESID 40 (M): CA 60.109 60.109 58.909 1.200 RESID 40 (M): CB 34.065 34.065 32.856 1.209 RESID 40 (M): H 9.112 9.112 8.326 0.786 RESID 41 (K): N 119.282 119.282 118.066 1.216 RESID 41 (K): HA 4.040 4.040 4.114 -0.074 RESID 41 (K): C 178.805 178.805 178.500 0.305 RESID 41 (K): CA 59.215 59.215 58.503 0.712 RESID 41 (K): CB 32.127 32.127 32.409 -0.282 RESID 41 (K): H 7.721 7.721 7.523 0.198 RESID 42 (I): N 114.582 114.582 120.287 -5.705 RESID 42 (I): HA 4.150 4.150 3.994 0.156 RESID 42 (I): C 177.365 177.365 178.262 -0.897 RESID 42 (I): CA 62.717 62.717 63.776 -1.059 RESID 42 (I): CB 38.830 38.830 37.629 1.202 RESID 42 (I): H 7.804 7.804 8.170 -0.366 RESID 43 (T): N 107.511 107.511 111.090 -3.579 RESID 43 (T): HA 4.536 4.536 4.248 0.287 RESID 43 (T): C 176.120 176.120 176.155 -0.035 RESID 43 (T): CA 63.136 63.136 63.700 -0.564 RESID 43 (T): CB 72.060 72.060 70.698 1.362 RESID 43 (T): H 8.313 8.313 8.287 0.026 RESID 44 (G): N 111.235 111.235 110.673 0.562 RESID 44 (G): C 174.134 174.134 174.578 -0.444 RESID 44 (G): CA 45.805 45.805 44.744 1.061 RESID 44 (G): H 8.055 8.055 7.693 0.362 RESID 45 (L): N 120.586 120.586 123.217 -2.631 RESID 45 (L): HA 4.505 4.505 4.410 0.095 RESID 45 (L): C 176.634 176.634 176.459 0.175 RESID 45 (L): CA 53.757 53.757 54.356 -0.599 RESID 45 (L): CB 43.306 43.306 42.592 0.714 RESID 45 (L): H 7.708 7.708 7.630 0.078 RESID 46 (T): N 109.308 109.308 112.248 -2.940 RESID 46 (T): HA 4.325 4.325 4.424 -0.099 RESID 46 (T): C 175.215 175.215 175.678 -0.463 RESID 46 (T): CA 60.914 60.914 61.106 -0.192 RESID 46 (T): CB 71.237 71.237 70.009 1.228 RESID 46 (T): H 8.570 8.570 8.263 0.307 RESID 47 (K): N 121.342 121.342 122.675 -1.333 RESID 47 (K): HA 3.685 3.685 3.973 -0.288 RESID 47 (K): C 178.805 178.805 178.764 0.041 RESID 47 (K): CA 60.792 60.792 59.932 0.860 RESID 47 (K): CB 32.334 32.334 31.908 0.426 RESID 47 (K): H 8.797 8.797 8.633 0.164 RESID 48 (G): N 104.143 104.143 105.989 -1.846 RESID 48 (G): C 177.149 177.149 176.343 0.806 RESID 48 (G): CA 46.889 46.889 46.791 0.098 RESID 48 (G): H 8.715 8.715 8.546 0.169 RESID 49 (E): N 121.943 121.943 122.612 -0.669 RESID 49 (E): HA 4.090 4.090 4.112 -0.022 RESID 49 (E): C 179.886 179.886 178.885 1.001 RESID 49 (E): CA 59.183 59.183 58.746 0.437 RESID 49 (E): CB 30.690 30.690 29.364 1.326 RESID 49 (E): H 7.851 7.851 7.640 0.211 RESID 50 (I): N 121.748 121.748 120.396 1.352 RESID 50 (I): HA 3.760 3.760 3.817 -0.057 RESID 50 (I): C 177.735 177.735 178.349 -0.614 RESID 50 (I): CA 66.118 66.118 65.360 0.758 RESID 50 (I): CB 38.112 38.112 37.961 0.151 RESID 50 (I): H 8.224 8.224 8.200 0.024 RESID 51 (K): N 119.119 119.119 119.061 0.058 RESID 51 (K): HA 4.061 4.061 4.082 -0.021 RESID 51 (K): C 179.526 179.526 179.034 0.492 RESID 51 (K): CA 61.120 61.120 58.854 2.266 RESID 51 (K): CB 31.896 31.896 31.789 0.107 RESID 51 (K): H 8.842 8.842 8.092 0.750 RESID 52 (K): N 120.252 120.252 119.615 0.637 RESID 52 (K): HA 4.194 4.194 4.154 0.040 RESID 52 (K): C 176.830 176.830 178.659 -1.829 RESID 52 (K): CA 58.750 58.750 59.191 -0.442 RESID 52 (K): CB 32.387 32.387 32.110 0.277 RESID 52 (K): H 8.208 8.208 7.834 0.374 RESID 53 (W): N 120.333 120.333 121.686 -1.353 RESID 53 (W): HA 4.189 4.189 4.271 -0.082 RESID 53 (W): C 180.266 180.266 178.524 1.742 RESID 53 (W): CA 62.719 62.719 61.431 1.288 RESID 53 (W): CB 28.154 28.154 29.317 -1.163 RESID 53 (W): H 8.132 8.132 7.794 0.338 RESID 54 (F): N 120.742 120.742 115.924 4.818 RESID 54 (F): HA 3.714 3.714 3.904 -0.190 RESID 54 (F): C 177.488 177.488 177.886 -0.398 RESID 54 (F): CA 63.893 63.893 62.156 1.737 RESID 54 (F): CB 39.402 39.402 38.541 0.861 RESID 54 (F): H 8.903 8.903 8.476 0.427 RESID 55 (S): N 113.136 113.136 115.957 -2.821 RESID 55 (S): HA 4.063 4.063 4.212 -0.149 RESID 55 (S): C 177.571 177.571 176.459 1.112 RESID 55 (S): CA 62.419 62.419 62.364 0.055 RESID 55 (S): CB 62.673 62.673 63.029 -0.356 RESID 55 (S): H 8.136 8.136 7.802 0.334 RESID 56 (D): N 122.871 122.871 121.617 1.254 RESID 56 (D): HA 4.298 4.298 4.471 -0.173 RESID 56 (D): C 178.085 178.085 178.271 -0.186 RESID 56 (D): CA 56.963 56.963 57.203 -0.240 RESID 56 (D): CB 39.721 39.721 40.649 -0.928 RESID 56 (D): H 9.091 9.091 7.580 1.511 RESID 57 (T): N 118.957 118.957 116.813 2.144 RESID 57 (T): HA 3.335 3.335 3.640 -0.305 RESID 57 (T): C 175.925 175.925 176.051 -0.126 RESID 57 (T): CA 67.064 67.064 65.866 1.198 RESID 57 (T): CB 67.387 67.387 67.660 -0.273 RESID 57 (T): H 7.926 7.926 7.791 0.135 RESID 58 (R): N 120.980 120.980 122.221 -1.241 RESID 58 (R): HA 4.201 4.201 4.159 0.042 RESID 58 (R): C 179.536 179.536 178.313 1.223 RESID 58 (R): CA 59.976 59.976 58.526 1.450 RESID 58 (R): CB 31.394 31.394 29.739 1.655 RESID 58 (R): H 8.139 8.139 7.641 0.498 RESID 59 (Y): N 119.449 119.449 119.509 -0.060 RESID 59 (Y): HA 4.144 4.144 4.146 -0.002 RESID 59 (Y): C 178.075 178.075 178.233 -0.158 RESID 59 (Y): CA 61.320 61.320 61.239 0.081 RESID 59 (Y): CB 38.002 38.002 38.344 -0.342 RESID 59 (Y): H 8.004 8.004 7.819 0.185 RESID 60 (N): N 118.169 118.169 116.714 1.455 RESID 60 (N): HA 4.354 4.354 4.224 0.130 RESID 60 (N): C 177.005 177.005 178.131 -1.126 RESID 60 (N): CA 55.160 55.160 55.475 -0.315 RESID 60 (N): CB 38.292 38.292 38.117 0.175 RESID 60 (N): H 8.354 8.354 8.029 0.325 RESID 61 (Q): N 118.671 118.671 117.727 0.944 RESID 61 (Q): HA 4.141 4.141 4.173 -0.032 RESID 61 (Q): C 177.046 177.046 176.455 0.591 RESID 61 (Q): CA 57.217 57.217 57.069 0.148 RESID 61 (Q): CB 28.466 28.466 28.882 -0.416 RESID 61 (Q): H 7.971 7.971 7.813 0.158 RESID 62 (R): N 119.140 119.140 115.454 3.686 RESID 62 (R): HA 4.189 4.189 4.446 -0.257 RESID 62 (R): C 176.655 176.655 175.822 0.833 RESID 62 (R): CA 57.462 57.462 55.102 2.360 RESID 62 (R): CB 29.896 29.896 30.529 -0.633 RESID 62 (R): H 7.690 7.690 7.309 0.381 RESID 63 (N): N 117.472 117.472 120.054 -2.582 RESID 63 (N): HA 4.734 4.734 4.569 0.165 RESID 63 (N): C 175.194 175.194 175.413 -0.219 RESID 63 (N): CA 53.141 53.141 52.959 0.182 RESID 63 (N): CB 38.875 38.875 39.300 -0.425 RESID 63 (N): H 8.003 8.003 7.469 0.534 RESID 64 (S): N 115.768 115.768 116.891 -1.123 RESID 64 (S): HA 4.402 4.402 4.423 -0.021 RESID 64 (S): C 174.721 174.721 174.149 0.572 RESID 64 (S): CA 58.758 58.758 59.068 -0.310 RESID 64 (S): CB 63.620 63.620 63.149 0.471 RESID 64 (S): H 7.942 7.942 8.437 -0.495 RESID 65 (K): N 122.579 122.579 121.506 1.073 RESID 65 (K): HA 4.310 4.310 4.319 -0.009 RESID 65 (K): C 176.665 176.665 176.378 0.287 RESID 65 (K): CA 56.366 56.366 56.245 0.122 RESID 65 (K): CB 33.054 33.054 31.158 1.896 RESID 65 (K): H 8.319 8.319 7.977 0.342 RESID 66 (S): N 115.560 115.560 118.059 -2.499 RESID 66 (S): HA 4.425 4.425 4.408 0.017 RESID 66 (S): CA 58.577 58.577 58.655 -0.078 RESID 66 (S): CB 63.670 63.670 64.106 -0.436 RESID 66 (S): H 8.184 8.184 8.147 0.037 RESID 67 (N): HA 4.703 4.703 4.643 0.060 RESID 67 (N): C 175.196 175.196 174.249 0.947 RESID 67 (N): CA 53.417 53.417 54.075 -0.658 RESID 67 (N): CB 38.593 38.593 38.125 0.468 RESID 68 (Q): N 120.106 120.106 122.054 -1.948 RESID 68 (Q): HA 4.303 4.303 4.404 -0.101 RESID 68 (Q): C 175.708 175.708 174.927 0.781 RESID 68 (Q): CA 56.172 56.172 55.472 0.700 RESID 68 (Q): CB 29.172 29.172 31.283 -2.111 RESID 68 (Q): H 8.283 8.283 8.173 0.110 RESID 69 (C): N 119.599 119.599 121.177 -1.578 RESID 69 (C): HA 4.404 4.404 4.254 0.150 RESID 69 (C): C 174.412 174.412 174.517 -0.105 RESID 69 (C): CA 58.693 58.693 59.750 -1.057 RESID 69 (C): CB 27.610 27.610 26.897 0.713 RESID 69 (C): H 8.313 8.313 8.660 -0.347 RESID 70 (L): N 123.832 123.832 120.603 3.229 RESID 70 (L): HA 4.267 4.267 4.248 0.019 RESID 70 (L): C 176.645 176.645 177.665 -1.020 RESID 70 (L): CA 55.283 55.283 56.738 -1.455 RESID 70 (L): CB 42.259 42.259 41.313 0.945 RESID 70 (L): H 8.201 8.201 8.085 0.116 RESID 71 (H): N 119.423 119.423 119.217 0.206 RESID 71 (H): HA 4.648 4.648 4.850 -0.202 RESID 71 (H): C 174.494 174.494 174.411 0.083 RESID 71 (H): CA 55.424 55.424 55.115 0.309 RESID 71 (H): CB 29.687 29.687 29.801 -0.114 RESID 71 (H): H 8.308 8.308 8.127 0.181 RESID 72 (L): N 122.990 122.990 123.859 -0.869 RESID 72 (L): HA 4.333 4.333 4.672 -0.339 RESID 72 (L): C 176.645 176.645 175.426 1.219 RESID 72 (L): CA 54.981 54.981 53.355 1.626 RESID 72 (L): CB 42.181 42.181 43.148 -0.967 RESID 72 (L): H 8.146 8.146 8.039 0.107 RESID 73 (N): HA 4.733 4.733 4.581 0.152 RESID 73 (N): C 173.774 173.774 174.445 -0.671 RESID 73 (N): CA 53.033 53.033 53.828 -0.795 RESID 73 (N): CB 38.928 38.928 37.422 1.506 RESID 73 (N): H 8.428 8.428 8.520 -0.092 N HA C CA CB H RESID 5 (D): -2.388 -0.124 0.383 0.155 0.314 -0.217 RESID 6 (S): 0.100 0.006 -0.340 0.067 -0.231 0.345 RESID 7 (F): -5.260 0.296 2.248 -0.198 0.268 -0.172 RESID 8 (G): -3.930 ----- 0.722 0.750 ----- 0.271 RESID 9 (I): -2.026 -0.036 0.487 0.061 2.734 -0.191 RESID 10 (R): -1.384 -0.107 -0.129 -0.074 -0.013 0.164 RESID 11 (A): -0.903 -0.252 0.408 0.993 0.131 0.115 RESID 12 (K): -4.774 -0.023 0.819 -0.233 -0.212 -0.304 RESID 13 (K): 4.616 0.575 0.533 -1.292 1.722 -0.161 RESID 14 (T): -1.020 -0.076 -0.753 -0.270 -0.100 0.317 RESID 15 (K): -3.678 0.114 0.603 -0.705 -0.200 -0.118 RESID 16 (E): 2.264 -0.005 0.313 0.960 -0.262 0.199 RESID 17 (Q): 0.056 -0.067 -0.760 0.044 0.034 0.365 RESID 18 (L): -2.736 -0.150 -0.076 0.136 -0.259 0.409 RESID 19 (A): -0.958 0.048 0.465 -0.268 -0.052 0.021 RESID 20 (E): -2.788 0.007 0.305 -0.869 -0.302 -0.597 RESID 21 (L): 0.145 -0.223 -1.262 0.744 -2.735 -0.004 RESID 22 (K): -2.485 -0.231 -0.478 0.568 -0.184 0.457 RESID 23 (V): -2.157 -0.073 0.275 -0.033 0.794 -0.591 RESID 24 (S): -2.456 -0.026 0.028 -0.253 -0.115 -0.648 RESID 25 (Y): -2.682 -0.713 -0.767 0.591 -0.105 0.902 RESID 26 (L): -2.829 0.087 0.285 -0.240 0.003 0.136 RESID 27 (K): 1.544 0.065 0.416 -0.139 -0.488 -0.390 RESID 28 (N): 1.562 -0.418 -0.601 0.973 -0.692 0.183 RESID 29 (Q): 2.194 -0.333 -1.323 0.723 -0.733 -0.130 RESID 30 (F): -0.984 0.167 ----- -1.406 -1.429 0.472 RESID 31 (P): ----- -0.370 0.800 -0.295 -2.054 ----- RESID 32 (H): -1.268 0.322 0.627 -3.803 1.228 -0.090 RESID 33 (D): 11.655 -0.399 0.505 2.861 -0.056 0.592 RESID 34 (S): -3.027 0.027 0.562 -1.421 -1.097 0.863 RESID 35 (E): 4.612 0.795 -0.836 -2.137 -0.418 -1.265 RESID 36 (I): 1.102 -0.304 -0.359 0.204 -1.850 0.011 RESID 37 (I): -0.746 0.261 0.143 1.069 1.516 0.003 RESID 38 (R): 1.834 -0.052 0.372 0.190 0.497 0.282 RESID 39 (L): -1.734 0.110 1.765 -0.163 1.571 0.681 RESID 40 (M): 9.631 -0.494 0.296 1.200 1.209 0.786 RESID 41 (K): 1.216 -0.074 0.305 0.712 -0.282 0.198 RESID 42 (I): -5.705 0.156 -0.897 -1.059 1.202 -0.366 RESID 43 (T): -3.579 0.287 -0.035 -0.564 1.362 0.026 RESID 44 (G): 0.562 ----- -0.444 1.061 ----- 0.362 RESID 45 (L): -2.631 0.095 0.175 -0.599 0.714 0.078 RESID 46 (T): -2.940 -0.099 -0.463 -0.192 1.228 0.307 RESID 47 (K): -1.333 -0.288 0.041 0.860 0.426 0.164 RESID 48 (G): -1.846 ----- 0.806 0.098 ----- 0.169 RESID 49 (E): -0.669 -0.022 1.001 0.437 1.326 0.211 RESID 50 (I): 1.352 -0.057 -0.614 0.758 0.151 0.024 RESID 51 (K): 0.058 -0.021 0.492 2.266 0.107 0.750 RESID 52 (K): 0.637 0.040 -1.829 -0.442 0.277 0.374 RESID 53 (W): -1.353 -0.082 1.742 1.288 -1.163 0.338 RESID 54 (F): 4.818 -0.190 -0.398 1.737 0.861 0.427 RESID 55 (S): -2.821 -0.149 1.112 0.055 -0.356 0.334 RESID 56 (D): 1.254 -0.173 -0.186 -0.240 -0.928 1.511 RESID 57 (T): 2.144 -0.305 -0.126 1.198 -0.273 0.135 RESID 58 (R): -1.241 0.042 1.223 1.450 1.655 0.498 RESID 59 (Y): -0.060 -0.002 -0.158 0.081 -0.342 0.185 RESID 60 (N): 1.455 0.130 -1.126 -0.315 0.175 0.325 RESID 61 (Q): 0.944 -0.032 0.591 0.148 -0.416 0.158 RESID 62 (R): 3.686 -0.257 0.833 2.360 -0.633 0.381 RESID 63 (N): -2.582 0.165 -0.219 0.182 -0.425 0.534 RESID 64 (S): -1.123 -0.021 0.572 -0.310 0.471 -0.495 RESID 65 (K): 1.073 -0.009 0.287 0.122 1.896 0.342 RESID 66 (S): -2.499 0.017 ----- -0.078 -0.436 0.037 RESID 67 (N): ----- 0.060 0.947 -0.658 0.468 ----- RESID 68 (Q): -1.948 -0.101 0.781 0.700 -2.111 0.110 RESID 69 (C): -1.578 0.150 -0.105 -1.057 0.713 -0.347 RESID 70 (L): 3.229 0.019 -1.020 -1.455 0.945 0.116 RESID 71 (H): 0.206 -0.202 0.083 0.309 -0.114 0.181 RESID 72 (L): -0.869 -0.339 1.219 1.626 -0.967 0.107 RESID 73 (N): ----- 0.152 -0.671 -0.795 1.506 -0.092 DATA CS_STAT_INFO N RMS: 3.035 ppm Count: 66 Average Difference: 0.349 +/- 3.038 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 67 Average Difference: 0.044 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 68 Average Difference: -0.149 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 1.034 ppm Count: 70 Average Difference: -0.125 +/- 1.034 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 67 Average Difference: -0.077 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 67 Average Difference: -0.146 +/- 0.413 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.513 -0.129 RESID 4 (P): C 176.388 176.388 175.953 0.435 RESID 4 (P): CA 63.097 63.097 62.927 0.170 RESID 4 (P): CB 32.056 32.056 32.022 0.034 RESID 5 (D): N 120.482 120.482 121.666 -1.184 RESID 5 (D): HA 4.544 4.544 4.827 -0.283 RESID 5 (D): C 176.336 176.336 175.624 0.712 RESID 5 (D): CA 54.322 54.322 54.364 -0.042 RESID 5 (D): CB 41.006 41.006 40.835 0.171 RESID 5 (D): H 8.415 8.415 8.231 0.184 RESID 6 (S): N 115.481 115.481 119.805 -4.324 RESID 6 (S): HA 4.326 4.326 4.677 -0.351 RESID 6 (S): C 174.494 174.494 173.965 0.529 RESID 6 (S): CA 58.559 58.559 58.341 0.218 RESID 6 (S): CB 63.461 63.461 63.504 -0.043 RESID 6 (S): H 8.146 8.146 8.738 -0.592 RESID 7 (F): N 121.475 121.475 122.840 -1.365 RESID 7 (F): HA 4.559 4.559 4.797 -0.238 RESID 7 (F): C 176.285 176.285 176.640 -0.355 RESID 7 (F): CA 58.227 58.227 57.484 0.743 RESID 7 (F): CB 39.213 39.213 38.524 0.689 RESID 7 (F): H 8.236 8.236 7.664 0.572 RESID 8 (G): N 109.715 109.715 109.529 0.186 RESID 8 (G): C 174.124 174.124 174.237 -0.113 RESID 8 (G): CA 45.366 45.366 44.985 0.381 RESID 8 (G): H 8.256 8.256 7.192 1.064 RESID 9 (I): N 120.361 120.361 120.788 -0.427 RESID 9 (I): HA 4.112 4.112 3.912 0.200 RESID 9 (I): C 176.429 176.429 175.843 0.586 RESID 9 (I): CA 61.453 61.453 61.537 -0.084 RESID 9 (I): CB 38.386 38.386 36.575 1.810 RESID 9 (I): H 7.975 7.975 8.108 -0.133 RESID 10 (R): N 124.698 124.698 125.738 -1.040 RESID 10 (R): HA 4.326 4.326 4.068 0.258 RESID 10 (R): C 175.925 175.925 174.803 1.122 RESID 10 (R): CA 55.824 55.824 56.101 -0.277 RESID 10 (R): CB 30.482 30.482 29.572 0.910 RESID 10 (R): H 8.407 8.407 8.348 0.059 RESID 11 (A): N 124.966 124.966 127.006 -2.040 RESID 11 (A): HA 4.273 4.273 4.449 -0.176 RESID 11 (A): C 177.715 177.715 176.442 1.273 RESID 11 (A): CA 52.525 52.525 51.247 1.278 RESID 11 (A): CB 19.094 19.094 19.764 -0.670 RESID 11 (A): H 8.257 8.257 8.406 -0.149 RESID 12 (K): N 120.850 120.850 126.220 -5.370 RESID 12 (K): HA 4.325 4.325 4.152 0.173 RESID 12 (K): C 176.655 176.655 176.215 0.440 RESID 12 (K): CA 56.114 56.114 56.714 -0.600 RESID 12 (K): CB 32.985 32.985 33.327 -0.342 RESID 12 (K): H 8.217 8.217 8.396 -0.179 RESID 13 (K): N 122.258 122.258 127.423 -5.165 RESID 13 (K): HA 4.608 4.608 4.191 0.417 RESID 13 (K): C 177.005 177.005 176.821 0.184 RESID 13 (K): CA 55.875 55.875 56.881 -1.006 RESID 13 (K): CB 33.731 33.731 31.482 2.249 RESID 13 (K): H 8.317 8.317 8.470 -0.153 RESID 14 (T): N 113.409 113.409 117.477 -4.068 RESID 14 (T): HA 4.387 4.387 4.325 0.062 RESID 14 (T): C 175.215 175.215 175.818 -0.603 RESID 14 (T): CA 61.057 61.057 61.496 -0.439 RESID 14 (T): CB 70.754 70.754 70.289 0.465 RESID 14 (T): H 8.747 8.747 7.995 0.752 RESID 15 (K): N 120.711 120.711 121.059 -0.348 RESID 15 (K): HA 3.963 3.963 4.003 -0.040 RESID 15 (K): C 178.898 178.898 178.631 0.267 RESID 15 (K): CA 59.587 59.587 59.794 -0.207 RESID 15 (K): CB 32.016 32.016 32.188 -0.172 RESID 15 (K): H 8.804 8.804 8.686 0.118 RESID 16 (E): N 119.447 119.447 117.483 1.964 RESID 16 (E): HA 4.043 4.043 4.110 -0.067 RESID 16 (E): C 179.536 179.536 178.473 1.063 RESID 16 (E): CA 60.111 60.111 58.783 1.328 RESID 16 (E): CB 28.697 28.697 28.216 0.481 RESID 16 (E): H 8.715 8.715 8.685 0.030 RESID 17 (Q): N 119.610 119.610 120.557 -0.947 RESID 17 (Q): HA 3.861 3.861 3.979 -0.118 RESID 17 (Q): C 177.725 177.725 178.419 -0.694 RESID 17 (Q): CA 58.885 58.885 58.598 0.287 RESID 17 (Q): CB 28.701 28.701 28.642 0.059 RESID 17 (Q): H 7.811 7.811 7.637 0.174 RESID 18 (L): N 116.893 116.893 119.907 -3.014 RESID 18 (L): HA 3.584 3.584 3.700 -0.116 RESID 18 (L): C 178.250 178.250 178.166 0.084 RESID 18 (L): CA 57.228 57.228 57.124 0.104 RESID 18 (L): CB 41.663 41.663 41.936 -0.273 RESID 18 (L): H 8.190 8.190 8.177 0.013 RESID 19 (A): N 120.561 120.561 121.003 -0.442 RESID 19 (A): HA 3.987 3.987 3.961 0.026 RESID 19 (A): C 180.071 180.071 179.737 0.334 RESID 19 (A): CA 55.131 55.131 55.270 -0.139 RESID 19 (A): CB 17.921 17.921 17.938 -0.017 RESID 19 (A): H 8.013 8.013 7.555 0.458 RESID 20 (E): N 115.648 115.648 118.467 -2.819 RESID 20 (E): HA 4.037 4.037 4.079 -0.042 RESID 20 (E): C 179.526 179.526 179.104 0.422 RESID 20 (E): CA 57.944 57.944 58.737 -0.793 RESID 20 (E): CB 28.860 28.860 29.278 -0.418 RESID 20 (E): H 7.165 7.165 7.768 -0.603 RESID 21 (L): N 120.140 120.140 119.468 0.672 RESID 21 (L): HA 3.558 3.558 3.683 -0.125 RESID 21 (L): C 177.344 177.344 178.713 -1.369 RESID 21 (L): CA 57.911 57.911 57.422 0.489 RESID 21 (L): CB 37.832 37.832 40.376 -2.544 RESID 21 (L): H 7.428 7.428 7.448 -0.020 RESID 22 (K): N 117.352 117.352 120.082 -2.730 RESID 22 (K): HA 3.976 3.976 4.301 -0.325 RESID 22 (K): C 178.805 178.805 179.170 -0.365 RESID 22 (K): CA 60.282 60.282 59.800 0.482 RESID 22 (K): CB 32.174 32.174 32.356 -0.182 RESID 22 (K): H 8.021 8.021 7.470 0.551 RESID 23 (V): N 117.470 117.470 119.116 -1.646 RESID 23 (V): HA 3.697 3.697 3.788 -0.091 RESID 23 (V): C 178.291 178.291 178.101 0.190 RESID 23 (V): CA 66.421 66.421 66.306 0.115 RESID 23 (V): CB 31.710 31.710 30.824 0.886 RESID 23 (V): H 7.618 7.618 7.750 -0.132 RESID 24 (S): N 113.371 113.371 115.595 -2.224 RESID 24 (S): HA 4.247 4.247 4.248 -0.001 RESID 24 (S): C 177.015 177.015 176.751 0.264 RESID 24 (S): CA 61.550 61.550 61.863 -0.313 RESID 24 (S): CB 62.987 62.987 63.259 -0.272 RESID 24 (S): H 7.340 7.340 7.999 -0.659 RESID 25 (Y): N 120.532 120.532 123.736 -3.204 RESID 25 (Y): HA 4.252 4.252 4.319 -0.067 RESID 25 (Y): C 176.470 176.470 177.540 -1.070 RESID 25 (Y): CA 61.795 61.795 61.773 0.022 RESID 25 (Y): CB 38.611 38.611 38.843 -0.232 RESID 25 (Y): H 8.888 8.888 8.123 0.765 RESID 26 (L): N 115.079 115.079 116.843 -1.764 RESID 26 (L): HA 4.035 4.035 3.982 0.053 RESID 26 (L): C 179.021 179.021 178.735 0.286 RESID 26 (L): CA 56.850 56.850 57.232 -0.382 RESID 26 (L): CB 41.983 41.983 42.107 -0.124 RESID 26 (L): H 7.953 7.953 7.954 -0.001 RESID 27 (K): N 119.058 119.058 115.538 3.520 RESID 27 (K): HA 4.169 4.169 4.182 -0.013 RESID 27 (K): C 177.375 177.375 176.988 0.387 RESID 27 (K): CA 58.501 58.501 57.411 1.090 RESID 27 (K): CB 32.633 32.633 33.306 -0.673 RESID 27 (K): H 7.503 7.503 7.593 -0.090 RESID 28 (N): N 116.296 116.296 118.742 -2.446 RESID 28 (N): HA 4.520 4.520 4.725 -0.205 RESID 28 (N): C 174.134 174.134 174.345 -0.211 RESID 28 (N): CA 53.705 53.705 53.252 0.453 RESID 28 (N): CB 39.366 39.366 39.613 -0.247 RESID 28 (N): H 8.163 8.163 7.882 0.281 RESID 29 (Q): N 123.819 123.819 121.032 2.787 RESID 29 (Q): HA 3.850 3.850 3.585 0.265 RESID 29 (Q): C 173.785 173.785 174.344 -0.559 RESID 29 (Q): CA 57.602 57.602 56.052 1.550 RESID 29 (Q): CB 28.230 28.230 28.506 -0.276 RESID 29 (Q): H 8.560 8.560 8.219 0.341 RESID 30 (F): N 116.997 116.997 120.246 -3.249 RESID 30 (F): HA 4.742 4.742 4.672 0.070 RESID 30 (F): CA 53.470 53.470 54.953 -1.483 RESID 30 (F): CB 39.136 39.136 39.872 -0.736 RESID 30 (F): H 8.014 8.014 7.377 0.637 RESID 31 (P): HA 3.979 3.979 4.548 -0.569 RESID 31 (P): C 177.285 177.285 176.210 1.075 RESID 31 (P): CA 62.264 62.264 62.146 0.118 RESID 31 (P): CB 30.777 30.777 32.864 -2.087 RESID 32 (H): N 120.779 120.779 119.957 0.822 RESID 32 (H): HA 4.575 4.575 4.530 0.045 RESID 32 (H): C 176.601 176.601 175.740 0.861 RESID 32 (H): CA 55.416 55.416 58.748 -3.332 RESID 32 (H): CB 31.396 31.396 30.258 1.138 RESID 32 (H): H 8.401 8.401 8.752 -0.351 RESID 33 (D): N 124.390 124.390 115.534 8.856 RESID 33 (D): HA 4.276 4.276 4.666 -0.390 RESID 33 (D): C 178.064 178.064 177.771 0.293 RESID 33 (D): CA 58.486 58.486 55.526 2.959 RESID 33 (D): CB 40.451 40.451 41.383 -0.932 RESID 33 (D): H 8.691 8.691 8.251 0.440 RESID 34 (S): N 114.256 114.256 117.636 -3.380 RESID 34 (S): HA 4.109 4.109 4.172 -0.063 RESID 34 (S): C 176.645 176.645 176.338 0.307 RESID 34 (S): CA 60.282 60.282 62.656 -2.374 RESID 34 (S): CB 61.931 61.931 62.977 -1.046 RESID 34 (S): H 9.494 9.494 8.620 0.874 RESID 35 (E): N 126.075 126.075 121.352 4.723 RESID 35 (E): HA 4.903 4.903 4.163 0.740 RESID 35 (E): C 177.715 177.715 178.888 -1.173 RESID 35 (E): CA 56.884 56.884 59.368 -2.484 RESID 35 (E): CB 28.521 28.521 29.614 -1.093 RESID 35 (E): H 7.493 7.493 8.615 -1.122 RESID 36 (I): N 120.906 120.906 118.734 2.172 RESID 36 (I): HA 3.603 3.603 3.829 -0.226 RESID 36 (I): C 177.725 177.725 178.113 -0.388 RESID 36 (I): CA 64.945 64.945 64.645 0.300 RESID 36 (I): CB 35.873 35.873 38.082 -2.209 RESID 36 (I): H 7.697 7.697 7.251 0.446 RESID 37 (I): N 119.451 119.451 120.291 -0.840 RESID 37 (I): HA 3.959 3.959 3.654 0.305 RESID 37 (I): C 178.085 178.085 177.890 0.195 RESID 37 (I): CA 64.734 64.734 65.143 -0.409 RESID 37 (I): CB 37.781 37.781 37.482 0.299 RESID 37 (I): H 8.229 8.229 8.040 0.190 RESID 38 (R): N 122.344 122.344 120.660 1.684 RESID 38 (R): HA 3.968 3.968 4.003 -0.035 RESID 38 (R): C 179.165 179.165 178.398 0.767 RESID 38 (R): CA 59.921 59.921 58.870 1.050 RESID 38 (R): CB 30.663 30.663 29.471 1.192 RESID 38 (R): H 7.664 7.664 7.888 -0.224 RESID 39 (L): N 117.479 117.479 119.306 -1.827 RESID 39 (L): HA 4.026 4.026 3.869 0.157 RESID 39 (L): C 181.316 181.316 179.129 2.187 RESID 39 (L): CA 57.580 57.580 58.079 -0.499 RESID 39 (L): CB 43.384 43.384 41.747 1.637 RESID 39 (L): H 8.629 8.629 7.637 0.992 RESID 40 (M): N 126.468 126.468 117.480 8.988 RESID 40 (M): HA 3.957 3.957 4.069 -0.112 RESID 40 (M): C 178.466 178.466 179.012 -0.546 RESID 40 (M): CA 60.109 60.109 59.166 0.943 RESID 40 (M): CB 34.065 34.065 32.728 1.337 RESID 40 (M): H 9.112 9.112 8.171 0.941 RESID 41 (K): N 119.282 119.282 118.398 0.884 RESID 41 (K): HA 4.040 4.040 4.141 -0.101 RESID 41 (K): C 178.805 178.805 178.234 0.571 RESID 41 (K): CA 59.215 59.215 58.451 0.764 RESID 41 (K): CB 32.127 32.127 32.473 -0.346 RESID 41 (K): H 7.721 7.721 7.708 0.013 RESID 42 (I): N 114.582 114.582 120.275 -5.693 RESID 42 (I): HA 4.150 4.150 3.976 0.174 RESID 42 (I): C 177.365 177.365 178.001 -0.636 RESID 42 (I): CA 62.717 62.717 63.627 -0.909 RESID 42 (I): CB 38.830 38.830 37.768 1.062 RESID 42 (I): H 7.804 7.804 7.845 -0.041 RESID 43 (T): N 107.511 107.511 111.126 -3.615 RESID 43 (T): HA 4.536 4.536 4.309 0.227 RESID 43 (T): C 176.120 176.120 175.948 0.172 RESID 43 (T): CA 63.136 63.136 62.896 0.240 RESID 43 (T): CB 72.060 72.060 70.329 1.731 RESID 43 (T): H 8.313 8.313 8.158 0.155 RESID 44 (G): N 111.235 111.235 110.353 0.882 RESID 44 (G): C 174.134 174.134 174.086 0.048 RESID 44 (G): CA 45.805 45.805 44.891 0.914 RESID 44 (G): H 8.055 8.055 7.755 0.300 RESID 45 (L): N 120.586 120.586 118.920 1.666 RESID 45 (L): HA 4.505 4.505 4.561 -0.056 RESID 45 (L): C 176.634 176.634 176.517 0.117 RESID 45 (L): CA 53.757 53.757 53.192 0.565 RESID 45 (L): CB 43.306 43.306 43.508 -0.202 RESID 45 (L): H 7.708 7.708 7.491 0.217 RESID 46 (T): N 109.308 109.308 109.513 -0.205 RESID 46 (T): HA 4.325 4.325 4.631 -0.306 RESID 46 (T): C 175.215 175.215 175.297 -0.082 RESID 46 (T): CA 60.914 60.914 60.445 0.469 RESID 46 (T): CB 71.237 71.237 71.598 -0.361 RESID 46 (T): H 8.570 8.570 8.142 0.428 RESID 47 (K): N 121.342 121.342 124.131 -2.789 RESID 47 (K): HA 3.685 3.685 3.962 -0.277 RESID 47 (K): C 178.805 178.805 178.275 0.530 RESID 47 (K): CA 60.792 60.792 60.108 0.684 RESID 47 (K): CB 32.334 32.334 32.198 0.136 RESID 47 (K): H 8.797 8.797 8.873 -0.076 RESID 48 (G): N 104.143 104.143 107.272 -3.129 RESID 48 (G): C 177.149 177.149 176.140 1.009 RESID 48 (G): CA 46.889 46.889 46.756 0.133 RESID 48 (G): H 8.715 8.715 8.328 0.387 RESID 49 (E): N 121.943 121.943 122.195 -0.252 RESID 49 (E): HA 4.090 4.090 4.007 0.083 RESID 49 (E): C 179.886 179.886 179.321 0.565 RESID 49 (E): CA 59.183 59.183 58.952 0.231 RESID 49 (E): CB 30.690 30.690 29.556 1.134 RESID 49 (E): H 7.851 7.851 7.588 0.263 RESID 50 (I): N 121.748 121.748 120.219 1.529 RESID 50 (I): HA 3.760 3.760 3.555 0.205 RESID 50 (I): C 177.735 177.735 177.743 -0.008 RESID 50 (I): CA 66.118 66.118 65.222 0.896 RESID 50 (I): CB 38.112 38.112 37.684 0.428 RESID 50 (I): H 8.224 8.224 7.669 0.555 RESID 51 (K): N 119.119 119.119 120.071 -0.952 RESID 51 (K): HA 4.061 4.061 4.246 -0.185 RESID 51 (K): C 179.526 179.526 179.244 0.282 RESID 51 (K): CA 61.120 61.120 60.129 0.991 RESID 51 (K): CB 31.896 31.896 32.336 -0.440 RESID 51 (K): H 8.842 8.842 7.676 1.166 RESID 52 (K): N 120.252 120.252 119.305 0.947 RESID 52 (K): HA 4.194 4.194 4.045 0.149 RESID 52 (K): C 176.830 176.830 178.793 -1.963 RESID 52 (K): CA 58.750 58.750 59.236 -0.486 RESID 52 (K): CB 32.387 32.387 32.179 0.208 RESID 52 (K): H 8.208 8.208 7.948 0.260 RESID 53 (W): N 120.333 120.333 122.334 -2.001 RESID 53 (W): HA 4.189 4.189 4.188 0.001 RESID 53 (W): C 180.266 180.266 178.028 2.238 RESID 53 (W): CA 62.719 62.719 61.315 1.404 RESID 53 (W): CB 28.154 28.154 29.378 -1.224 RESID 53 (W): H 8.132 8.132 7.852 0.280 RESID 54 (F): N 120.742 120.742 116.853 3.889 RESID 54 (F): HA 3.714 3.714 4.064 -0.350 RESID 54 (F): C 177.488 177.488 178.185 -0.697 RESID 54 (F): CA 63.893 63.893 61.696 2.197 RESID 54 (F): CB 39.402 39.402 38.401 1.000 RESID 54 (F): H 8.903 8.903 8.005 0.898 RESID 55 (S): N 113.136 113.136 115.419 -2.283 RESID 55 (S): HA 4.063 4.063 4.055 0.008 RESID 55 (S): C 177.571 177.571 176.275 1.296 RESID 55 (S): CA 62.419 62.419 61.600 0.819 RESID 55 (S): CB 62.673 62.673 62.928 -0.255 RESID 55 (S): H 8.136 8.136 8.050 0.086 RESID 56 (D): N 122.871 122.871 121.088 1.783 RESID 56 (D): HA 4.298 4.298 4.376 -0.078 RESID 56 (D): C 178.085 178.085 178.177 -0.092 RESID 56 (D): CA 56.963 56.963 57.248 -0.285 RESID 56 (D): CB 39.721 39.721 40.938 -1.217 RESID 56 (D): H 9.091 9.091 7.767 1.324 RESID 57 (T): N 118.957 118.957 116.460 2.497 RESID 57 (T): HA 3.335 3.335 3.564 -0.229 RESID 57 (T): C 175.925 175.925 176.520 -0.595 RESID 57 (T): CA 67.064 67.064 66.263 0.801 RESID 57 (T): CB 67.387 67.387 67.852 -0.465 RESID 57 (T): H 7.926 7.926 7.697 0.229 RESID 58 (R): N 120.980 120.980 121.908 -0.928 RESID 58 (R): HA 4.201 4.201 4.135 0.066 RESID 58 (R): C 179.536 179.536 178.383 1.153 RESID 58 (R): CA 59.976 59.976 59.751 0.225 RESID 58 (R): CB 31.394 31.394 30.199 1.195 RESID 58 (R): H 8.139 8.139 7.864 0.275 RESID 59 (Y): N 119.449 119.449 120.141 -0.692 RESID 59 (Y): HA 4.144 4.144 4.129 0.015 RESID 59 (Y): C 178.075 178.075 177.616 0.459 RESID 59 (Y): CA 61.320 61.320 61.404 -0.084 RESID 59 (Y): CB 38.002 38.002 38.379 -0.377 RESID 59 (Y): H 8.004 8.004 7.745 0.259 RESID 60 (N): N 118.169 118.169 114.169 4.000 RESID 60 (N): HA 4.354 4.354 4.544 -0.190 RESID 60 (N): C 177.005 177.005 176.859 0.146 RESID 60 (N): CA 55.160 55.160 55.450 -0.290 RESID 60 (N): CB 38.292 38.292 38.328 -0.036 RESID 60 (N): H 8.354 8.354 7.856 0.498 RESID 61 (Q): N 118.671 118.671 119.489 -0.818 RESID 61 (Q): HA 4.141 4.141 4.287 -0.146 RESID 61 (Q): C 177.046 177.046 177.483 -0.437 RESID 61 (Q): CA 57.217 57.217 57.526 -0.309 RESID 61 (Q): CB 28.466 28.466 29.207 -0.741 RESID 61 (Q): H 7.971 7.971 7.449 0.522 RESID 62 (R): N 119.140 119.140 117.751 1.389 RESID 62 (R): HA 4.189 4.189 4.138 0.051 RESID 62 (R): C 176.655 176.655 177.460 -0.805 RESID 62 (R): CA 57.462 57.462 57.584 -0.122 RESID 62 (R): CB 29.896 29.896 30.499 -0.603 RESID 62 (R): H 7.690 7.690 8.012 -0.322 RESID 63 (N): N 117.472 117.472 119.715 -2.243 RESID 63 (N): HA 4.734 4.734 4.754 -0.020 RESID 63 (N): C 175.194 175.194 173.284 1.910 RESID 63 (N): CA 53.141 53.141 51.805 1.336 RESID 63 (N): CB 38.875 38.875 39.166 -0.291 RESID 63 (N): H 8.003 8.003 7.745 0.258 RESID 64 (S): N 115.768 115.768 119.994 -4.226 RESID 64 (S): HA 4.402 4.402 4.401 0.001 RESID 64 (S): C 174.721 174.721 174.753 -0.032 RESID 64 (S): CA 58.758 58.758 58.513 0.245 RESID 64 (S): CB 63.620 63.620 63.418 0.202 RESID 64 (S): H 7.942 7.942 8.558 -0.616 RESID 65 (K): N 122.579 122.579 129.127 -6.548 RESID 65 (K): HA 4.310 4.310 4.324 -0.014 RESID 65 (K): C 176.665 176.665 176.932 -0.267 RESID 65 (K): CA 56.366 56.366 57.276 -0.910 RESID 65 (K): CB 33.054 33.054 32.695 0.359 RESID 65 (K): H 8.319 8.319 8.960 -0.641 RESID 66 (S): N 115.560 115.560 112.978 2.582 RESID 66 (S): HA 4.425 4.425 4.350 0.075 RESID 66 (S): CA 58.577 58.577 57.855 0.722 RESID 66 (S): CB 63.670 63.670 63.944 -0.275 RESID 66 (S): H 8.184 8.184 8.101 0.083 RESID 67 (N): HA 4.703 4.703 4.519 0.184 RESID 67 (N): C 175.196 175.196 174.549 0.647 RESID 67 (N): CA 53.417 53.417 53.479 -0.062 RESID 67 (N): CB 38.593 38.593 38.330 0.263 RESID 68 (Q): N 120.106 120.106 122.240 -2.134 RESID 68 (Q): HA 4.303 4.303 4.289 0.014 RESID 68 (Q): C 175.708 175.708 175.903 -0.195 RESID 68 (Q): CA 56.172 56.172 56.254 -0.082 RESID 68 (Q): CB 29.172 29.172 29.055 0.117 RESID 68 (Q): H 8.283 8.283 8.335 -0.052 RESID 69 (C): N 119.599 119.599 123.031 -3.432 RESID 69 (C): HA 4.404 4.404 4.564 -0.160 RESID 69 (C): C 174.412 174.412 176.100 -1.688 RESID 69 (C): CA 58.693 58.693 57.715 0.978 RESID 69 (C): CB 27.610 27.610 28.992 -1.382 RESID 69 (C): H 8.313 8.313 8.437 -0.124 RESID 70 (L): N 123.832 123.832 124.385 -0.553 RESID 70 (L): HA 4.267 4.267 4.412 -0.145 RESID 70 (L): C 176.645 176.645 176.038 0.607 RESID 70 (L): CA 55.283 55.283 54.167 1.116 RESID 70 (L): CB 42.259 42.259 39.804 2.455 RESID 70 (L): H 8.201 8.201 8.732 -0.531 RESID 71 (H): N 119.423 119.423 122.378 -2.955 RESID 71 (H): HA 4.648 4.648 4.415 0.233 RESID 71 (H): C 174.494 174.494 174.548 -0.054 RESID 71 (H): CA 55.424 55.424 56.677 -1.253 RESID 71 (H): CB 29.687 29.687 29.560 0.127 RESID 71 (H): H 8.308 8.308 7.721 0.587 RESID 72 (L): N 122.990 122.990 129.538 -6.548 RESID 72 (L): HA 4.333 4.333 4.532 -0.199 RESID 72 (L): C 176.645 176.645 174.955 1.690 RESID 72 (L): CA 54.981 54.981 54.328 0.653 RESID 72 (L): CB 42.181 42.181 44.569 -2.389 RESID 72 (L): H 8.146 8.146 8.009 0.137 RESID 73 (N): HA 4.733 4.733 4.730 0.003 RESID 73 (N): C 173.774 173.774 174.273 -0.499 RESID 73 (N): CA 53.033 53.033 53.150 -0.117 RESID 73 (N): CB 38.928 38.928 38.849 0.079 RESID 73 (N): H 8.428 8.428 8.699 -0.271 N HA C CA CB H RESID 5 (D): -1.184 -0.283 0.712 -0.042 0.171 0.184 RESID 6 (S): -4.324 -0.351 0.529 0.218 -0.043 -0.592 RESID 7 (F): -1.365 -0.238 -0.355 0.743 0.689 0.572 RESID 8 (G): 0.186 ----- -0.113 0.381 ----- 1.064 RESID 9 (I): -0.427 0.200 0.586 -0.084 1.810 -0.133 RESID 10 (R): -1.040 0.258 1.122 -0.277 0.910 0.059 RESID 11 (A): -2.040 -0.176 1.273 1.278 -0.670 -0.149 RESID 12 (K): -5.370 0.173 0.440 -0.600 -0.342 -0.179 RESID 13 (K): -5.165 0.417 0.184 -1.006 2.249 -0.153 RESID 14 (T): -4.068 0.062 -0.603 -0.439 0.465 0.752 RESID 15 (K): -0.348 -0.040 0.267 -0.207 -0.172 0.118 RESID 16 (E): 1.964 -0.067 1.063 1.328 0.481 0.030 RESID 17 (Q): -0.947 -0.118 -0.694 0.287 0.059 0.174 RESID 18 (L): -3.014 -0.116 0.084 0.104 -0.273 0.013 RESID 19 (A): -0.442 0.026 0.334 -0.139 -0.017 0.458 RESID 20 (E): -2.819 -0.042 0.422 -0.793 -0.418 -0.603 RESID 21 (L): 0.672 -0.125 -1.369 0.489 -2.544 -0.020 RESID 22 (K): -2.730 -0.325 -0.365 0.482 -0.182 0.551 RESID 23 (V): -1.646 -0.091 0.190 0.115 0.886 -0.132 RESID 24 (S): -2.224 -0.001 0.264 -0.313 -0.272 -0.659 RESID 25 (Y): -3.204 -0.067 -1.070 0.022 -0.232 0.765 RESID 26 (L): -1.764 0.053 0.286 -0.382 -0.124 -0.001 RESID 27 (K): 3.520 -0.013 0.387 1.090 -0.673 -0.090 RESID 28 (N): -2.446 -0.205 -0.211 0.453 -0.247 0.281 RESID 29 (Q): 2.787 0.265 -0.559 1.550 -0.276 0.341 RESID 30 (F): -3.249 0.070 ----- -1.483 -0.736 0.637 RESID 31 (P): ----- -0.569 1.075 0.118 -2.087 ----- RESID 32 (H): 0.822 0.045 0.861 -3.332 1.138 -0.351 RESID 33 (D): 8.856 -0.390 0.293 2.959 -0.932 0.440 RESID 34 (S): -3.380 -0.063 0.307 -2.374 -1.046 0.874 RESID 35 (E): 4.723 0.740 -1.173 -2.484 -1.093 -1.122 RESID 36 (I): 2.172 -0.226 -0.388 0.300 -2.209 0.446 RESID 37 (I): -0.840 0.305 0.195 -0.409 0.299 0.190 RESID 38 (R): 1.684 -0.035 0.767 1.050 1.192 -0.224 RESID 39 (L): -1.827 0.157 2.187 -0.499 1.637 0.992 RESID 40 (M): 8.988 -0.112 -0.546 0.943 1.337 0.941 RESID 41 (K): 0.884 -0.101 0.571 0.764 -0.346 0.013 RESID 42 (I): -5.693 0.174 -0.636 -0.909 1.062 -0.041 RESID 43 (T): -3.615 0.227 0.172 0.240 1.731 0.155 RESID 44 (G): 0.882 ----- 0.048 0.914 ----- 0.300 RESID 45 (L): 1.666 -0.056 0.117 0.565 -0.202 0.217 RESID 46 (T): -0.205 -0.306 -0.082 0.469 -0.361 0.428 RESID 47 (K): -2.789 -0.277 0.530 0.684 0.136 -0.076 RESID 48 (G): -3.129 ----- 1.009 0.133 ----- 0.387 RESID 49 (E): -0.252 0.083 0.565 0.231 1.134 0.263 RESID 50 (I): 1.529 0.205 -0.008 0.896 0.428 0.555 RESID 51 (K): -0.952 -0.185 0.282 0.991 -0.440 1.166 RESID 52 (K): 0.947 0.149 -1.963 -0.486 0.208 0.260 RESID 53 (W): -2.001 0.001 2.238 1.404 -1.224 0.280 RESID 54 (F): 3.889 -0.350 -0.697 2.197 1.000 0.898 RESID 55 (S): -2.283 0.008 1.296 0.819 -0.255 0.086 RESID 56 (D): 1.783 -0.078 -0.092 -0.285 -1.217 1.324 RESID 57 (T): 2.497 -0.229 -0.595 0.801 -0.465 0.229 RESID 58 (R): -0.928 0.066 1.153 0.225 1.195 0.275 RESID 59 (Y): -0.692 0.015 0.459 -0.084 -0.377 0.259 RESID 60 (N): 4.000 -0.190 0.146 -0.290 -0.036 0.498 RESID 61 (Q): -0.818 -0.146 -0.437 -0.309 -0.741 0.522 RESID 62 (R): 1.389 0.051 -0.805 -0.122 -0.603 -0.322 RESID 63 (N): -2.243 -0.020 1.910 1.336 -0.291 0.258 RESID 64 (S): -4.226 0.001 -0.032 0.245 0.202 -0.616 RESID 65 (K): -6.548 -0.014 -0.267 -0.910 0.359 -0.641 RESID 66 (S): 2.582 0.075 ----- 0.722 -0.275 0.083 RESID 67 (N): ----- 0.184 0.647 -0.062 0.263 ----- RESID 68 (Q): -2.134 0.014 -0.195 -0.082 0.117 -0.052 RESID 69 (C): -3.432 -0.160 -1.688 0.978 -1.382 -0.124 RESID 70 (L): -0.553 -0.145 0.607 1.116 2.455 -0.531 RESID 71 (H): -2.955 0.233 -0.054 -1.253 0.127 0.587 RESID 72 (L): -6.548 -0.199 1.690 0.653 -2.389 0.137 RESID 73 (N): ----- 0.003 -0.499 -0.117 0.079 -0.271 DATA CS_STAT_INFO N RMS: 3.159 ppm Count: 66 Average Difference: 0.749 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 67 Average Difference: 0.029 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.830 ppm Count: 68 Average Difference: -0.180 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 70 Average Difference: -0.153 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 0.994 ppm Count: 67 Average Difference: 0.020 +/- 1.001 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 67 Average Difference: -0.179 +/- 0.474 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.554 -0.170 RESID 4 (P): C 176.388 176.388 175.332 1.056 RESID 4 (P): CA 63.097 63.097 63.170 -0.073 RESID 4 (P): CB 32.056 32.056 31.079 0.977 RESID 5 (D): N 120.482 120.482 122.878 -2.396 RESID 5 (D): HA 4.544 4.544 4.602 -0.058 RESID 5 (D): C 176.336 176.336 177.304 -0.968 RESID 5 (D): CA 54.322 54.322 54.536 -0.214 RESID 5 (D): CB 41.006 41.006 41.834 -0.828 RESID 5 (D): H 8.415 8.415 8.260 0.155 RESID 6 (S): N 115.481 115.481 116.069 -0.588 RESID 6 (S): HA 4.326 4.326 4.052 0.274 RESID 6 (S): C 174.494 174.494 175.505 -1.011 RESID 6 (S): CA 58.559 58.559 60.564 -2.005 RESID 6 (S): CB 63.461 63.461 62.691 0.770 RESID 6 (S): H 8.146 8.146 8.642 -0.496 RESID 7 (F): N 121.475 121.475 120.832 0.643 RESID 7 (F): HA 4.559 4.559 4.040 0.519 RESID 7 (F): C 176.285 176.285 175.358 0.927 RESID 7 (F): CA 58.227 58.227 60.135 -1.908 RESID 7 (F): CB 39.213 39.213 38.751 0.462 RESID 7 (F): H 8.236 8.236 8.168 0.068 RESID 8 (G): N 109.715 109.715 106.683 3.032 RESID 8 (G): C 174.124 174.124 172.836 1.288 RESID 8 (G): CA 45.366 45.366 44.286 1.080 RESID 8 (G): H 8.256 8.256 7.873 0.383 RESID 9 (I): N 120.361 120.361 123.435 -3.074 RESID 9 (I): HA 4.112 4.112 4.335 -0.223 RESID 9 (I): C 176.429 176.429 176.533 -0.104 RESID 9 (I): CA 61.453 61.453 60.644 0.809 RESID 9 (I): CB 38.386 38.386 36.892 1.494 RESID 9 (I): H 7.975 7.975 8.409 -0.434 RESID 10 (R): N 124.698 124.698 127.306 -2.608 RESID 10 (R): HA 4.326 4.326 4.352 -0.026 RESID 10 (R): C 175.925 175.925 176.646 -0.721 RESID 10 (R): CA 55.824 55.824 56.978 -1.154 RESID 10 (R): CB 30.482 30.482 30.370 0.112 RESID 10 (R): H 8.407 8.407 8.200 0.207 RESID 11 (A): N 124.966 124.966 121.999 2.967 RESID 11 (A): HA 4.273 4.273 4.332 -0.059 RESID 11 (A): C 177.715 177.715 176.551 1.164 RESID 11 (A): CA 52.525 52.525 52.071 0.454 RESID 11 (A): CB 19.094 19.094 17.428 1.666 RESID 11 (A): H 8.257 8.257 8.132 0.125 RESID 12 (K): N 120.850 120.850 121.760 -0.910 RESID 12 (K): HA 4.325 4.325 4.325 -0.000 RESID 12 (K): C 176.655 176.655 176.295 0.360 RESID 12 (K): CA 56.114 56.114 56.590 -0.476 RESID 12 (K): CB 32.985 32.985 33.762 -0.777 RESID 12 (K): H 8.217 8.217 8.206 0.011 RESID 13 (K): N 122.258 122.258 122.734 -0.476 RESID 13 (K): HA 4.608 4.608 4.516 0.092 RESID 13 (K): C 177.005 177.005 177.281 -0.276 RESID 13 (K): CA 55.875 55.875 55.298 0.577 RESID 13 (K): CB 33.731 33.731 31.153 2.578 RESID 13 (K): H 8.317 8.317 8.036 0.281 RESID 14 (T): N 113.409 113.409 116.998 -3.589 RESID 14 (T): HA 4.387 4.387 4.609 -0.222 RESID 14 (T): C 175.215 175.215 175.392 -0.177 RESID 14 (T): CA 61.057 61.057 60.918 0.139 RESID 14 (T): CB 70.754 70.754 70.830 -0.076 RESID 14 (T): H 8.747 8.747 8.378 0.369 RESID 15 (K): N 120.711 120.711 122.850 -2.139 RESID 15 (K): HA 3.963 3.963 4.019 -0.056 RESID 15 (K): C 178.898 178.898 178.803 0.095 RESID 15 (K): CA 59.587 59.587 59.605 -0.018 RESID 15 (K): CB 32.016 32.016 32.224 -0.208 RESID 15 (K): H 8.804 8.804 8.842 -0.038 RESID 16 (E): N 119.447 119.447 117.864 1.583 RESID 16 (E): HA 4.043 4.043 4.043 -0.000 RESID 16 (E): C 179.536 179.536 178.932 0.604 RESID 16 (E): CA 60.111 60.111 59.160 0.951 RESID 16 (E): CB 28.697 28.697 29.441 -0.744 RESID 16 (E): H 8.715 8.715 8.478 0.237 RESID 17 (Q): N 119.610 119.610 119.656 -0.046 RESID 17 (Q): HA 3.861 3.861 3.908 -0.047 RESID 17 (Q): C 177.725 177.725 178.161 -0.436 RESID 17 (Q): CA 58.885 58.885 58.754 0.131 RESID 17 (Q): CB 28.701 28.701 28.830 -0.129 RESID 17 (Q): H 7.811 7.811 7.543 0.268 RESID 18 (L): N 116.893 116.893 120.400 -3.507 RESID 18 (L): HA 3.584 3.584 3.585 -0.001 RESID 18 (L): C 178.250 178.250 178.354 -0.104 RESID 18 (L): CA 57.228 57.228 57.566 -0.338 RESID 18 (L): CB 41.663 41.663 41.938 -0.275 RESID 18 (L): H 8.190 8.190 8.196 -0.006 RESID 19 (A): N 120.561 120.561 120.919 -0.358 RESID 19 (A): HA 3.987 3.987 3.971 0.016 RESID 19 (A): C 180.071 180.071 179.536 0.535 RESID 19 (A): CA 55.131 55.131 55.631 -0.500 RESID 19 (A): CB 17.921 17.921 17.813 0.108 RESID 19 (A): H 8.013 8.013 7.830 0.183 RESID 20 (E): N 115.648 115.648 118.247 -2.599 RESID 20 (E): HA 4.037 4.037 4.055 -0.018 RESID 20 (E): C 179.526 179.526 179.004 0.522 RESID 20 (E): CA 57.944 57.944 58.813 -0.869 RESID 20 (E): CB 28.860 28.860 29.082 -0.222 RESID 20 (E): H 7.165 7.165 7.768 -0.603 RESID 21 (L): N 120.140 120.140 119.675 0.465 RESID 21 (L): HA 3.558 3.558 3.740 -0.182 RESID 21 (L): C 177.344 177.344 178.725 -1.381 RESID 21 (L): CA 57.911 57.911 57.098 0.813 RESID 21 (L): CB 37.832 37.832 40.303 -2.471 RESID 21 (L): H 7.428 7.428 7.473 -0.045 RESID 22 (K): N 117.352 117.352 119.377 -2.025 RESID 22 (K): HA 3.976 3.976 4.338 -0.362 RESID 22 (K): C 178.805 178.805 179.132 -0.327 RESID 22 (K): CA 60.282 60.282 59.123 1.159 RESID 22 (K): CB 32.174 32.174 31.910 0.264 RESID 22 (K): H 8.021 8.021 7.710 0.311 RESID 23 (V): N 117.470 117.470 118.761 -1.291 RESID 23 (V): HA 3.697 3.697 3.794 -0.097 RESID 23 (V): C 178.291 178.291 178.602 -0.311 RESID 23 (V): CA 66.421 66.421 66.419 0.002 RESID 23 (V): CB 31.710 31.710 30.766 0.944 RESID 23 (V): H 7.618 7.618 7.675 -0.057 RESID 24 (S): N 113.371 113.371 115.522 -2.151 RESID 24 (S): HA 4.247 4.247 4.324 -0.077 RESID 24 (S): C 177.015 177.015 176.276 0.739 RESID 24 (S): CA 61.550 61.550 61.018 0.532 RESID 24 (S): CB 62.987 62.987 63.209 -0.222 RESID 24 (S): H 7.340 7.340 7.621 -0.281 RESID 25 (Y): N 120.532 120.532 123.950 -3.418 RESID 25 (Y): HA 4.252 4.252 4.665 -0.413 RESID 25 (Y): C 176.470 176.470 177.672 -1.202 RESID 25 (Y): CA 61.795 61.795 61.697 0.098 RESID 25 (Y): CB 38.611 38.611 38.815 -0.204 RESID 25 (Y): H 8.888 8.888 8.191 0.697 RESID 26 (L): N 115.079 115.079 117.159 -2.080 RESID 26 (L): HA 4.035 4.035 3.999 0.036 RESID 26 (L): C 179.021 179.021 178.709 0.312 RESID 26 (L): CA 56.850 56.850 56.878 -0.028 RESID 26 (L): CB 41.983 41.983 41.739 0.244 RESID 26 (L): H 7.953 7.953 8.143 -0.190 RESID 27 (K): N 119.058 119.058 117.142 1.916 RESID 27 (K): HA 4.169 4.169 4.225 -0.056 RESID 27 (K): C 177.375 177.375 176.447 0.928 RESID 27 (K): CA 58.501 58.501 57.857 0.644 RESID 27 (K): CB 32.633 32.633 33.138 -0.505 RESID 27 (K): H 7.503 7.503 7.798 -0.295 RESID 28 (N): N 116.296 116.296 114.506 1.790 RESID 28 (N): HA 4.520 4.520 4.627 -0.107 RESID 28 (N): C 174.134 174.134 174.917 -0.783 RESID 28 (N): CA 53.705 53.705 52.781 0.924 RESID 28 (N): CB 39.366 39.366 39.210 0.156 RESID 28 (N): H 8.163 8.163 8.042 0.121 RESID 29 (Q): N 123.819 123.819 122.532 1.287 RESID 29 (Q): HA 3.850 3.850 3.788 0.062 RESID 29 (Q): C 173.785 173.785 173.390 0.395 RESID 29 (Q): CA 57.602 57.602 57.687 -0.084 RESID 29 (Q): CB 28.230 28.230 28.477 -0.247 RESID 29 (Q): H 8.560 8.560 8.310 0.250 RESID 30 (F): N 116.997 116.997 115.658 1.339 RESID 30 (F): HA 4.742 4.742 4.627 0.115 RESID 30 (F): CA 53.470 53.470 53.487 -0.017 RESID 30 (F): CB 39.136 39.136 38.560 0.576 RESID 30 (F): H 8.014 8.014 7.855 0.159 RESID 31 (P): HA 3.979 3.979 4.390 -0.411 RESID 31 (P): C 177.285 177.285 176.224 1.061 RESID 31 (P): CA 62.264 62.264 61.852 0.412 RESID 31 (P): CB 30.777 30.777 32.778 -2.001 RESID 32 (H): N 120.779 120.779 117.800 2.979 RESID 32 (H): HA 4.575 4.575 4.505 0.070 RESID 32 (H): C 176.601 176.601 176.262 0.339 RESID 32 (H): CA 55.416 55.416 57.246 -1.830 RESID 32 (H): CB 31.396 31.396 31.077 0.319 RESID 32 (H): H 8.401 8.401 8.435 -0.035 RESID 33 (D): N 124.390 124.390 122.352 2.038 RESID 33 (D): HA 4.276 4.276 4.430 -0.154 RESID 33 (D): C 178.064 178.064 178.102 -0.038 RESID 33 (D): CA 58.486 58.486 57.805 0.681 RESID 33 (D): CB 40.451 40.451 41.223 -0.772 RESID 33 (D): H 8.691 8.691 8.854 -0.163 RESID 34 (S): N 114.256 114.256 114.807 -0.551 RESID 34 (S): HA 4.109 4.109 4.163 -0.054 RESID 34 (S): C 176.645 176.645 176.390 0.255 RESID 34 (S): CA 60.282 60.282 61.498 -1.216 RESID 34 (S): CB 61.931 61.931 62.866 -0.935 RESID 34 (S): H 9.494 9.494 8.735 0.759 RESID 35 (E): N 126.075 126.075 122.869 3.206 RESID 35 (E): HA 4.903 4.903 4.144 0.759 RESID 35 (E): C 177.715 177.715 178.357 -0.642 RESID 35 (E): CA 56.884 56.884 59.002 -2.118 RESID 35 (E): CB 28.521 28.521 29.254 -0.733 RESID 35 (E): H 7.493 7.493 8.143 -0.650 RESID 36 (I): N 120.906 120.906 119.902 1.004 RESID 36 (I): HA 3.603 3.603 3.774 -0.171 RESID 36 (I): C 177.725 177.725 178.362 -0.637 RESID 36 (I): CA 64.945 64.945 65.338 -0.393 RESID 36 (I): CB 35.873 35.873 37.949 -2.076 RESID 36 (I): H 7.697 7.697 7.627 0.070 RESID 37 (I): N 119.451 119.451 119.479 -0.028 RESID 37 (I): HA 3.959 3.959 3.599 0.360 RESID 37 (I): C 178.085 178.085 177.811 0.274 RESID 37 (I): CA 64.734 64.734 65.253 -0.519 RESID 37 (I): CB 37.781 37.781 37.486 0.295 RESID 37 (I): H 8.229 8.229 7.744 0.485 RESID 38 (R): N 122.344 122.344 120.430 1.914 RESID 38 (R): HA 3.968 3.968 4.068 -0.100 RESID 38 (R): C 179.165 179.165 178.891 0.274 RESID 38 (R): CA 59.921 59.921 59.009 0.912 RESID 38 (R): CB 30.663 30.663 29.833 0.830 RESID 38 (R): H 7.664 7.664 7.764 -0.100 RESID 39 (L): N 117.479 117.479 119.237 -1.758 RESID 39 (L): HA 4.026 4.026 3.980 0.046 RESID 39 (L): C 181.316 181.316 178.969 2.347 RESID 39 (L): CA 57.580 57.580 57.696 -0.116 RESID 39 (L): CB 43.384 43.384 41.587 1.797 RESID 39 (L): H 8.629 8.629 8.257 0.372 RESID 40 (M): N 126.468 126.468 118.151 8.317 RESID 40 (M): HA 3.957 3.957 4.177 -0.220 RESID 40 (M): C 178.466 178.466 178.403 0.063 RESID 40 (M): CA 60.109 60.109 59.169 0.940 RESID 40 (M): CB 34.065 34.065 32.528 1.537 RESID 40 (M): H 9.112 9.112 7.884 1.228 RESID 41 (K): N 119.282 119.282 118.139 1.143 RESID 41 (K): HA 4.040 4.040 4.064 -0.024 RESID 41 (K): C 178.805 178.805 178.657 0.148 RESID 41 (K): CA 59.215 59.215 58.796 0.419 RESID 41 (K): CB 32.127 32.127 32.391 -0.264 RESID 41 (K): H 7.721 7.721 7.388 0.333 RESID 42 (I): N 114.582 114.582 119.584 -5.002 RESID 42 (I): HA 4.150 4.150 4.011 0.139 RESID 42 (I): C 177.365 177.365 178.231 -0.866 RESID 42 (I): CA 62.717 62.717 63.434 -0.717 RESID 42 (I): CB 38.830 38.830 37.644 1.186 RESID 42 (I): H 7.804 7.804 7.675 0.129 RESID 43 (T): N 107.511 107.511 112.064 -4.553 RESID 43 (T): HA 4.536 4.536 4.143 0.393 RESID 43 (T): C 176.120 176.120 175.930 0.190 RESID 43 (T): CA 63.136 63.136 64.244 -1.108 RESID 43 (T): CB 72.060 72.060 69.582 2.478 RESID 43 (T): H 8.313 8.313 8.204 0.109 RESID 44 (G): N 111.235 111.235 109.975 1.260 RESID 44 (G): C 174.134 174.134 174.442 -0.308 RESID 44 (G): CA 45.805 45.805 44.986 0.819 RESID 44 (G): H 8.055 8.055 7.700 0.355 RESID 45 (L): N 120.586 120.586 120.157 0.429 RESID 45 (L): HA 4.505 4.505 4.831 -0.326 RESID 45 (L): C 176.634 176.634 176.496 0.138 RESID 45 (L): CA 53.757 53.757 52.827 0.930 RESID 45 (L): CB 43.306 43.306 43.668 -0.362 RESID 45 (L): H 7.708 7.708 7.793 -0.085 RESID 46 (T): N 109.308 109.308 108.916 0.392 RESID 46 (T): HA 4.325 4.325 4.472 -0.147 RESID 46 (T): C 175.215 175.215 175.597 -0.382 RESID 46 (T): CA 60.914 60.914 60.827 0.087 RESID 46 (T): CB 71.237 71.237 70.293 0.944 RESID 46 (T): H 8.570 8.570 8.118 0.452 RESID 47 (K): N 121.342 121.342 123.388 -2.046 RESID 47 (K): HA 3.685 3.685 3.995 -0.310 RESID 47 (K): C 178.805 178.805 178.721 0.084 RESID 47 (K): CA 60.792 60.792 60.406 0.386 RESID 47 (K): CB 32.334 32.334 32.177 0.157 RESID 47 (K): H 8.797 8.797 8.516 0.281 RESID 48 (G): N 104.143 104.143 105.908 -1.765 RESID 48 (G): C 177.149 177.149 176.252 0.897 RESID 48 (G): CA 46.889 46.889 46.792 0.097 RESID 48 (G): H 8.715 8.715 8.636 0.079 RESID 49 (E): N 121.943 121.943 122.568 -0.625 RESID 49 (E): HA 4.090 4.090 4.147 -0.057 RESID 49 (E): C 179.886 179.886 178.939 0.947 RESID 49 (E): CA 59.183 59.183 58.489 0.694 RESID 49 (E): CB 30.690 30.690 29.334 1.356 RESID 49 (E): H 7.851 7.851 7.616 0.235 RESID 50 (I): N 121.748 121.748 120.113 1.635 RESID 50 (I): HA 3.760 3.760 3.597 0.163 RESID 50 (I): C 177.735 177.735 178.079 -0.344 RESID 50 (I): CA 66.118 66.118 65.093 1.026 RESID 50 (I): CB 38.112 38.112 37.759 0.353 RESID 50 (I): H 8.224 8.224 8.022 0.202 RESID 51 (K): N 119.119 119.119 119.689 -0.570 RESID 51 (K): HA 4.061 4.061 4.460 -0.399 RESID 51 (K): C 179.526 179.526 179.518 0.008 RESID 51 (K): CA 61.120 61.120 58.951 2.169 RESID 51 (K): CB 31.896 31.896 32.058 -0.162 RESID 51 (K): H 8.842 8.842 7.919 0.923 RESID 52 (K): N 120.252 120.252 119.340 0.912 RESID 52 (K): HA 4.194 4.194 4.115 0.079 RESID 52 (K): C 176.830 176.830 178.641 -1.811 RESID 52 (K): CA 58.750 58.750 59.141 -0.391 RESID 52 (K): CB 32.387 32.387 32.324 0.063 RESID 52 (K): H 8.208 8.208 8.040 0.168 RESID 53 (W): N 120.333 120.333 122.604 -2.271 RESID 53 (W): HA 4.189 4.189 4.230 -0.041 RESID 53 (W): C 180.266 180.266 177.963 2.303 RESID 53 (W): CA 62.719 62.719 61.118 1.601 RESID 53 (W): CB 28.154 28.154 29.162 -1.008 RESID 53 (W): H 8.132 8.132 7.696 0.436 RESID 54 (F): N 120.742 120.742 115.550 5.192 RESID 54 (F): HA 3.714 3.714 3.845 -0.131 RESID 54 (F): C 177.488 177.488 178.209 -0.721 RESID 54 (F): CA 63.893 63.893 61.798 2.095 RESID 54 (F): CB 39.402 39.402 38.518 0.884 RESID 54 (F): H 8.903 8.903 7.938 0.965 RESID 55 (S): N 113.136 113.136 114.926 -1.790 RESID 55 (S): HA 4.063 4.063 4.190 -0.127 RESID 55 (S): C 177.571 177.571 176.654 0.917 RESID 55 (S): CA 62.419 62.419 61.703 0.716 RESID 55 (S): CB 62.673 62.673 62.928 -0.255 RESID 55 (S): H 8.136 8.136 7.824 0.312 RESID 56 (D): N 122.871 122.871 121.771 1.100 RESID 56 (D): HA 4.298 4.298 4.359 -0.061 RESID 56 (D): C 178.085 178.085 178.496 -0.411 RESID 56 (D): CA 56.963 56.963 57.271 -0.308 RESID 56 (D): CB 39.721 39.721 40.737 -1.016 RESID 56 (D): H 9.091 9.091 7.652 1.439 RESID 57 (T): N 118.957 118.957 116.649 2.308 RESID 57 (T): HA 3.335 3.335 3.597 -0.262 RESID 57 (T): C 175.925 175.925 175.808 0.117 RESID 57 (T): CA 67.064 67.064 66.055 1.009 RESID 57 (T): CB 67.387 67.387 67.758 -0.371 RESID 57 (T): H 7.926 7.926 7.845 0.081 RESID 58 (R): N 120.980 120.980 121.454 -0.474 RESID 58 (R): HA 4.201 4.201 4.061 0.140 RESID 58 (R): C 179.536 179.536 177.965 1.571 RESID 58 (R): CA 59.976 59.976 59.114 0.862 RESID 58 (R): CB 31.394 31.394 30.234 1.160 RESID 58 (R): H 8.139 8.139 7.363 0.776 RESID 59 (Y): N 119.449 119.449 118.100 1.349 RESID 59 (Y): HA 4.144 4.144 4.305 -0.161 RESID 59 (Y): C 178.075 178.075 176.617 1.458 RESID 59 (Y): CA 61.320 61.320 60.305 1.015 RESID 59 (Y): CB 38.002 38.002 39.074 -1.072 RESID 59 (Y): H 8.004 8.004 7.516 0.488 RESID 60 (N): N 118.169 118.169 117.543 0.626 RESID 60 (N): HA 4.354 4.354 4.223 0.131 RESID 60 (N): C 177.005 177.005 178.058 -1.053 RESID 60 (N): CA 55.160 55.160 56.105 -0.945 RESID 60 (N): CB 38.292 38.292 38.367 -0.075 RESID 60 (N): H 8.354 8.354 7.895 0.459 RESID 61 (Q): N 118.671 118.671 117.173 1.498 RESID 61 (Q): HA 4.141 4.141 4.080 0.061 RESID 61 (Q): C 177.046 177.046 177.289 -0.243 RESID 61 (Q): CA 57.217 57.217 58.029 -0.812 RESID 61 (Q): CB 28.466 28.466 28.684 -0.218 RESID 61 (Q): H 7.971 7.971 7.903 0.068 RESID 62 (R): N 119.140 119.140 115.995 3.145 RESID 62 (R): HA 4.189 4.189 4.395 -0.206 RESID 62 (R): C 176.655 176.655 176.536 0.119 RESID 62 (R): CA 57.462 57.462 56.782 0.680 RESID 62 (R): CB 29.896 29.896 30.626 -0.730 RESID 62 (R): H 7.690 7.690 7.511 0.179 RESID 63 (N): N 117.472 117.472 118.766 -1.294 RESID 63 (N): HA 4.734 4.734 4.741 -0.007 RESID 63 (N): C 175.194 175.194 173.741 1.453 RESID 63 (N): CA 53.141 53.141 52.932 0.209 RESID 63 (N): CB 38.875 38.875 39.337 -0.462 RESID 63 (N): H 8.003 8.003 7.595 0.408 RESID 64 (S): N 115.768 115.768 117.143 -1.375 RESID 64 (S): HA 4.402 4.402 4.380 0.022 RESID 64 (S): C 174.721 174.721 174.735 -0.014 RESID 64 (S): CA 58.758 58.758 58.819 -0.061 RESID 64 (S): CB 63.620 63.620 62.827 0.793 RESID 64 (S): H 7.942 7.942 7.877 0.065 RESID 65 (K): N 122.579 122.579 129.896 -7.317 RESID 65 (K): HA 4.310 4.310 4.450 -0.140 RESID 65 (K): C 176.665 176.665 175.853 0.812 RESID 65 (K): CA 56.366 56.366 54.504 1.862 RESID 65 (K): CB 33.054 33.054 31.741 1.313 RESID 65 (K): H 8.319 8.319 8.037 0.282 RESID 66 (S): N 115.560 115.560 120.074 -4.514 RESID 66 (S): HA 4.425 4.425 4.534 -0.109 RESID 66 (S): CA 58.577 58.577 58.118 0.459 RESID 66 (S): CB 63.670 63.670 62.497 1.173 RESID 66 (S): H 8.184 8.184 8.260 -0.076 RESID 67 (N): HA 4.703 4.703 4.957 -0.254 RESID 67 (N): C 175.196 175.196 175.372 -0.176 RESID 67 (N): CA 53.417 53.417 52.907 0.510 RESID 67 (N): CB 38.593 38.593 39.661 -1.069 RESID 68 (Q): N 120.106 120.106 123.362 -3.256 RESID 68 (Q): HA 4.303 4.303 4.352 -0.049 RESID 68 (Q): C 175.708 175.708 176.023 -0.315 RESID 68 (Q): CA 56.172 56.172 55.259 0.913 RESID 68 (Q): CB 29.172 29.172 29.520 -0.348 RESID 68 (Q): H 8.283 8.283 8.651 -0.368 RESID 69 (C): N 119.599 119.599 120.416 -0.817 RESID 69 (C): HA 4.404 4.404 4.359 0.045 RESID 69 (C): C 174.412 174.412 176.185 -1.773 RESID 69 (C): CA 58.693 58.693 59.367 -0.674 RESID 69 (C): CB 27.610 27.610 25.952 1.658 RESID 69 (C): H 8.313 8.313 8.549 -0.236 RESID 70 (L): N 123.832 123.832 125.119 -1.287 RESID 70 (L): HA 4.267 4.267 4.072 0.195 RESID 70 (L): C 176.645 176.645 176.836 -0.191 RESID 70 (L): CA 55.283 55.283 56.405 -1.122 RESID 70 (L): CB 42.259 42.259 42.322 -0.063 RESID 70 (L): H 8.201 8.201 7.908 0.293 RESID 71 (H): N 119.423 119.423 114.234 5.189 RESID 71 (H): HA 4.648 4.648 4.657 -0.009 RESID 71 (H): C 174.494 174.494 174.753 -0.259 RESID 71 (H): CA 55.424 55.424 55.230 0.194 RESID 71 (H): CB 29.687 29.687 29.564 0.123 RESID 71 (H): H 8.308 8.308 8.028 0.280 RESID 72 (L): N 122.990 122.990 123.202 -0.212 RESID 72 (L): HA 4.333 4.333 4.485 -0.152 RESID 72 (L): C 176.645 176.645 176.007 0.638 RESID 72 (L): CA 54.981 54.981 54.068 0.913 RESID 72 (L): CB 42.181 42.181 42.726 -0.545 RESID 72 (L): H 8.146 8.146 7.305 0.841 RESID 73 (N): HA 4.733 4.733 4.821 -0.088 RESID 73 (N): C 173.774 173.774 174.600 -0.826 RESID 73 (N): CA 53.033 53.033 53.078 -0.045 RESID 73 (N): CB 38.928 38.928 38.407 0.521 RESID 73 (N): H 8.428 8.428 8.801 -0.373 N HA C CA CB H RESID 5 (D): -2.396 -0.058 -0.968 -0.214 -0.828 0.155 RESID 6 (S): -0.588 0.274 -1.011 -2.005 0.770 -0.496 RESID 7 (F): 0.643 0.519 0.927 -1.908 0.462 0.068 RESID 8 (G): 3.032 ----- 1.288 1.080 ----- 0.383 RESID 9 (I): -3.074 -0.223 -0.104 0.809 1.494 -0.434 RESID 10 (R): -2.608 -0.026 -0.721 -1.154 0.112 0.207 RESID 11 (A): 2.967 -0.059 1.164 0.454 1.666 0.125 RESID 12 (K): -0.910 -0.000 0.360 -0.476 -0.777 0.011 RESID 13 (K): -0.476 0.092 -0.276 0.577 2.578 0.281 RESID 14 (T): -3.589 -0.222 -0.177 0.139 -0.076 0.369 RESID 15 (K): -2.139 -0.056 0.095 -0.018 -0.208 -0.038 RESID 16 (E): 1.583 -0.000 0.604 0.951 -0.744 0.237 RESID 17 (Q): -0.046 -0.047 -0.436 0.131 -0.129 0.268 RESID 18 (L): -3.507 -0.001 -0.104 -0.338 -0.275 -0.006 RESID 19 (A): -0.358 0.016 0.535 -0.500 0.108 0.183 RESID 20 (E): -2.599 -0.018 0.522 -0.869 -0.222 -0.603 RESID 21 (L): 0.465 -0.182 -1.381 0.813 -2.471 -0.045 RESID 22 (K): -2.025 -0.362 -0.327 1.159 0.264 0.311 RESID 23 (V): -1.291 -0.097 -0.311 0.002 0.944 -0.057 RESID 24 (S): -2.151 -0.077 0.739 0.532 -0.222 -0.281 RESID 25 (Y): -3.418 -0.413 -1.202 0.098 -0.204 0.697 RESID 26 (L): -2.080 0.036 0.312 -0.028 0.244 -0.190 RESID 27 (K): 1.916 -0.056 0.928 0.644 -0.505 -0.295 RESID 28 (N): 1.790 -0.107 -0.783 0.924 0.156 0.121 RESID 29 (Q): 1.287 0.062 0.395 -0.084 -0.247 0.250 RESID 30 (F): 1.339 0.115 ----- -0.017 0.576 0.159 RESID 31 (P): ----- -0.411 1.061 0.412 -2.001 ----- RESID 32 (H): 2.979 0.070 0.339 -1.830 0.319 -0.035 RESID 33 (D): 2.038 -0.154 -0.038 0.681 -0.772 -0.163 RESID 34 (S): -0.551 -0.054 0.255 -1.216 -0.935 0.759 RESID 35 (E): 3.206 0.759 -0.642 -2.118 -0.733 -0.650 RESID 36 (I): 1.004 -0.171 -0.637 -0.393 -2.076 0.070 RESID 37 (I): -0.028 0.360 0.274 -0.519 0.295 0.485 RESID 38 (R): 1.914 -0.100 0.274 0.912 0.830 -0.100 RESID 39 (L): -1.758 0.046 2.347 -0.116 1.797 0.372 RESID 40 (M): 8.317 -0.220 0.063 0.940 1.537 1.228 RESID 41 (K): 1.143 -0.024 0.148 0.419 -0.264 0.333 RESID 42 (I): -5.002 0.139 -0.866 -0.717 1.186 0.129 RESID 43 (T): -4.553 0.393 0.190 -1.108 2.478 0.109 RESID 44 (G): 1.260 ----- -0.308 0.819 ----- 0.355 RESID 45 (L): 0.429 -0.326 0.138 0.930 -0.362 -0.085 RESID 46 (T): 0.392 -0.147 -0.382 0.087 0.944 0.452 RESID 47 (K): -2.046 -0.310 0.084 0.386 0.157 0.281 RESID 48 (G): -1.765 ----- 0.897 0.097 ----- 0.079 RESID 49 (E): -0.625 -0.057 0.947 0.694 1.356 0.235 RESID 50 (I): 1.635 0.163 -0.344 1.026 0.353 0.202 RESID 51 (K): -0.570 -0.399 0.008 2.169 -0.162 0.923 RESID 52 (K): 0.912 0.079 -1.811 -0.391 0.063 0.168 RESID 53 (W): -2.271 -0.041 2.303 1.601 -1.008 0.436 RESID 54 (F): 5.192 -0.131 -0.721 2.095 0.884 0.965 RESID 55 (S): -1.790 -0.127 0.917 0.716 -0.255 0.312 RESID 56 (D): 1.100 -0.061 -0.411 -0.308 -1.016 1.439 RESID 57 (T): 2.308 -0.262 0.117 1.009 -0.371 0.081 RESID 58 (R): -0.474 0.140 1.571 0.862 1.160 0.776 RESID 59 (Y): 1.349 -0.161 1.458 1.015 -1.072 0.488 RESID 60 (N): 0.626 0.131 -1.053 -0.945 -0.075 0.459 RESID 61 (Q): 1.498 0.061 -0.243 -0.812 -0.218 0.068 RESID 62 (R): 3.145 -0.206 0.119 0.680 -0.730 0.179 RESID 63 (N): -1.294 -0.007 1.453 0.209 -0.462 0.408 RESID 64 (S): -1.375 0.022 -0.014 -0.061 0.793 0.065 RESID 65 (K): -7.317 -0.140 0.812 1.862 1.313 0.282 RESID 66 (S): -4.514 -0.109 ----- 0.459 1.173 -0.076 RESID 67 (N): ----- -0.254 -0.176 0.510 -1.069 ----- RESID 68 (Q): -3.256 -0.049 -0.315 0.913 -0.348 -0.368 RESID 69 (C): -0.817 0.045 -1.773 -0.674 1.658 -0.236 RESID 70 (L): -1.287 0.195 -0.191 -1.122 -0.063 0.293 RESID 71 (H): 5.189 -0.009 -0.259 0.194 0.123 0.280 RESID 72 (L): -0.212 -0.152 0.638 0.913 -0.545 0.841 RESID 73 (N): ----- -0.088 -0.826 -0.045 0.521 -0.373 DATA CS_STAT_INFO N RMS: 2.619 ppm Count: 66 Average Difference: 0.214 +/- 2.630 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 67 Average Difference: 0.039 +/- 0.204 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 68 Average Difference: -0.096 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 70 Average Difference: -0.155 +/- 0.913 ppm DATA CS_STAT_INFO CB RMS: 0.988 ppm Count: 67 Average Difference: -0.117 +/- 0.989 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 67 Average Difference: -0.192 +/- 0.392 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.528 -0.144 RESID 4 (P): C 176.388 176.388 176.043 0.345 RESID 4 (P): CA 63.097 63.097 62.786 0.311 RESID 4 (P): CB 32.056 32.056 31.971 0.085 RESID 5 (D): N 120.482 120.482 120.641 -0.159 RESID 5 (D): HA 4.544 4.544 4.657 -0.113 RESID 5 (D): C 176.336 176.336 176.124 0.212 RESID 5 (D): CA 54.322 54.322 54.970 -0.648 RESID 5 (D): CB 41.006 41.006 41.322 -0.316 RESID 5 (D): H 8.415 8.415 8.159 0.256 RESID 6 (S): N 115.481 115.481 116.406 -0.925 RESID 6 (S): HA 4.326 4.326 4.662 -0.336 RESID 6 (S): C 174.494 174.494 173.397 1.097 RESID 6 (S): CA 58.559 58.559 57.546 1.013 RESID 6 (S): CB 63.461 63.461 64.250 -0.789 RESID 6 (S): H 8.146 8.146 8.184 -0.038 RESID 7 (F): N 121.475 121.475 124.946 -3.471 RESID 7 (F): HA 4.559 4.559 4.479 0.080 RESID 7 (F): C 176.285 176.285 175.559 0.726 RESID 7 (F): CA 58.227 58.227 57.675 0.552 RESID 7 (F): CB 39.213 39.213 39.262 -0.049 RESID 7 (F): H 8.236 8.236 8.644 -0.408 RESID 8 (G): N 109.715 109.715 113.078 -3.363 RESID 8 (G): C 174.124 174.124 174.244 -0.120 RESID 8 (G): CA 45.366 45.366 44.725 0.641 RESID 8 (G): H 8.256 8.256 7.836 0.420 RESID 9 (I): N 120.361 120.361 120.808 -0.447 RESID 9 (I): HA 4.112 4.112 3.812 0.300 RESID 9 (I): C 176.429 176.429 176.138 0.291 RESID 9 (I): CA 61.453 61.453 60.866 0.587 RESID 9 (I): CB 38.386 38.386 37.916 0.470 RESID 9 (I): H 7.975 7.975 7.341 0.634 RESID 10 (R): N 124.698 124.698 128.950 -4.252 RESID 10 (R): HA 4.326 4.326 4.054 0.272 RESID 10 (R): C 175.925 175.925 176.085 -0.160 RESID 10 (R): CA 55.824 55.824 57.251 -1.427 RESID 10 (R): CB 30.482 30.482 30.796 -0.314 RESID 10 (R): H 8.407 8.407 8.473 -0.066 RESID 11 (A): N 124.966 124.966 121.696 3.270 RESID 11 (A): HA 4.273 4.273 4.064 0.209 RESID 11 (A): C 177.715 177.715 176.519 1.196 RESID 11 (A): CA 52.525 52.525 52.634 -0.109 RESID 11 (A): CB 19.094 19.094 17.962 1.132 RESID 11 (A): H 8.257 8.257 7.642 0.615 RESID 12 (K): N 120.850 120.850 121.850 -1.000 RESID 12 (K): HA 4.325 4.325 4.474 -0.149 RESID 12 (K): C 176.655 176.655 176.183 0.472 RESID 12 (K): CA 56.114 56.114 56.020 0.094 RESID 12 (K): CB 32.985 32.985 33.032 -0.047 RESID 12 (K): H 8.217 8.217 8.313 -0.096 RESID 13 (K): N 122.258 122.258 115.371 6.887 RESID 13 (K): HA 4.608 4.608 3.976 0.632 RESID 13 (K): C 177.005 177.005 176.452 0.553 RESID 13 (K): CA 55.875 55.875 57.549 -1.674 RESID 13 (K): CB 33.731 33.731 31.989 1.742 RESID 13 (K): H 8.317 8.317 8.543 -0.226 RESID 14 (T): N 113.409 113.409 112.091 1.318 RESID 14 (T): HA 4.387 4.387 4.600 -0.213 RESID 14 (T): C 175.215 175.215 175.554 -0.339 RESID 14 (T): CA 61.057 61.057 60.515 0.542 RESID 14 (T): CB 70.754 70.754 71.015 -0.261 RESID 14 (T): H 8.747 8.747 8.425 0.322 RESID 15 (K): N 120.711 120.711 122.574 -1.863 RESID 15 (K): HA 3.963 3.963 4.137 -0.174 RESID 15 (K): C 178.898 178.898 179.166 -0.268 RESID 15 (K): CA 59.587 59.587 59.745 -0.158 RESID 15 (K): CB 32.016 32.016 31.976 0.040 RESID 15 (K): H 8.804 8.804 8.828 -0.024 RESID 16 (E): N 119.447 119.447 118.946 0.501 RESID 16 (E): HA 4.043 4.043 3.996 0.047 RESID 16 (E): C 179.536 179.536 178.878 0.658 RESID 16 (E): CA 60.111 60.111 59.796 0.315 RESID 16 (E): CB 28.697 28.697 29.223 -0.526 RESID 16 (E): H 8.715 8.715 8.576 0.139 RESID 17 (Q): N 119.610 119.610 119.100 0.510 RESID 17 (Q): HA 3.861 3.861 3.931 -0.070 RESID 17 (Q): C 177.725 177.725 178.289 -0.564 RESID 17 (Q): CA 58.885 58.885 58.770 0.115 RESID 17 (Q): CB 28.701 28.701 28.918 -0.217 RESID 17 (Q): H 7.811 7.811 7.694 0.117 RESID 18 (L): N 116.893 116.893 119.933 -3.040 RESID 18 (L): HA 3.584 3.584 3.610 -0.026 RESID 18 (L): C 178.250 178.250 178.187 0.063 RESID 18 (L): CA 57.228 57.228 57.259 -0.031 RESID 18 (L): CB 41.663 41.663 41.914 -0.251 RESID 18 (L): H 8.190 8.190 8.238 -0.048 RESID 19 (A): N 120.561 120.561 120.900 -0.339 RESID 19 (A): HA 3.987 3.987 3.882 0.105 RESID 19 (A): C 180.071 180.071 179.704 0.367 RESID 19 (A): CA 55.131 55.131 55.198 -0.067 RESID 19 (A): CB 17.921 17.921 17.965 -0.044 RESID 19 (A): H 8.013 8.013 7.765 0.248 RESID 20 (E): N 115.648 115.648 118.493 -2.845 RESID 20 (E): HA 4.037 4.037 4.017 0.020 RESID 20 (E): C 179.526 179.526 179.035 0.491 RESID 20 (E): CA 57.944 57.944 58.690 -0.746 RESID 20 (E): CB 28.860 28.860 29.182 -0.322 RESID 20 (E): H 7.165 7.165 7.550 -0.385 RESID 21 (L): N 120.140 120.140 119.703 0.437 RESID 21 (L): HA 3.558 3.558 3.762 -0.204 RESID 21 (L): C 177.344 177.344 178.637 -1.293 RESID 21 (L): CA 57.911 57.911 57.272 0.639 RESID 21 (L): CB 37.832 37.832 40.429 -2.597 RESID 21 (L): H 7.428 7.428 7.695 -0.267 RESID 22 (K): N 117.352 117.352 119.334 -1.982 RESID 22 (K): HA 3.976 3.976 4.117 -0.141 RESID 22 (K): C 178.805 178.805 179.129 -0.324 RESID 22 (K): CA 60.282 60.282 59.522 0.760 RESID 22 (K): CB 32.174 32.174 32.219 -0.045 RESID 22 (K): H 8.021 8.021 7.347 0.674 RESID 23 (V): N 117.470 117.470 119.805 -2.335 RESID 23 (V): HA 3.697 3.697 3.708 -0.011 RESID 23 (V): C 178.291 178.291 177.996 0.295 RESID 23 (V): CA 66.421 66.421 66.394 0.027 RESID 23 (V): CB 31.710 31.710 30.769 0.941 RESID 23 (V): H 7.618 7.618 7.565 0.053 RESID 24 (S): N 113.371 113.371 115.876 -2.505 RESID 24 (S): HA 4.247 4.247 4.207 0.040 RESID 24 (S): C 177.015 177.015 176.815 0.200 RESID 24 (S): CA 61.550 61.550 62.214 -0.664 RESID 24 (S): CB 62.987 62.987 63.221 -0.234 RESID 24 (S): H 7.340 7.340 7.686 -0.346 RESID 25 (Y): N 120.532 120.532 123.055 -2.523 RESID 25 (Y): HA 4.252 4.252 4.783 -0.531 RESID 25 (Y): C 176.470 176.470 177.477 -1.007 RESID 25 (Y): CA 61.795 61.795 61.556 0.239 RESID 25 (Y): CB 38.611 38.611 38.679 -0.068 RESID 25 (Y): H 8.888 8.888 7.875 1.013 RESID 26 (L): N 115.079 115.079 117.296 -2.217 RESID 26 (L): HA 4.035 4.035 4.032 0.003 RESID 26 (L): C 179.021 179.021 178.637 0.384 RESID 26 (L): CA 56.850 56.850 56.731 0.119 RESID 26 (L): CB 41.983 41.983 41.929 0.054 RESID 26 (L): H 7.953 7.953 7.961 -0.008 RESID 27 (K): N 119.058 119.058 118.331 0.727 RESID 27 (K): HA 4.169 4.169 4.153 0.016 RESID 27 (K): C 177.375 177.375 176.708 0.667 RESID 27 (K): CA 58.501 58.501 58.447 0.054 RESID 27 (K): CB 32.633 32.633 33.373 -0.740 RESID 27 (K): H 7.503 7.503 7.855 -0.352 RESID 28 (N): N 116.296 116.296 113.887 2.409 RESID 28 (N): HA 4.520 4.520 4.871 -0.351 RESID 28 (N): C 174.134 174.134 174.644 -0.510 RESID 28 (N): CA 53.705 53.705 52.893 0.812 RESID 28 (N): CB 39.366 39.366 40.172 -0.806 RESID 28 (N): H 8.163 8.163 8.069 0.094 RESID 29 (Q): N 123.819 123.819 118.542 5.277 RESID 29 (Q): HA 3.850 3.850 4.162 -0.312 RESID 29 (Q): C 173.785 173.785 174.657 -0.872 RESID 29 (Q): CA 57.602 57.602 57.324 0.278 RESID 29 (Q): CB 28.230 28.230 28.729 -0.499 RESID 29 (Q): H 8.560 8.560 8.681 -0.121 RESID 30 (F): N 116.997 116.997 117.016 -0.019 RESID 30 (F): HA 4.742 4.742 4.832 -0.090 RESID 30 (F): CA 53.470 53.470 54.210 -0.740 RESID 30 (F): CB 39.136 39.136 39.367 -0.231 RESID 30 (F): H 8.014 8.014 7.810 0.204 RESID 31 (P): HA 3.979 3.979 4.541 -0.562 RESID 31 (P): C 177.285 177.285 176.197 1.088 RESID 31 (P): CA 62.264 62.264 62.075 0.189 RESID 31 (P): CB 30.777 30.777 33.014 -2.237 RESID 32 (H): N 120.779 120.779 118.753 2.026 RESID 32 (H): HA 4.575 4.575 4.667 -0.092 RESID 32 (H): C 176.601 176.601 176.731 -0.130 RESID 32 (H): CA 55.416 55.416 56.142 -0.727 RESID 32 (H): CB 31.396 31.396 30.832 0.564 RESID 32 (H): H 8.401 8.401 8.505 -0.104 RESID 33 (D): N 124.390 124.390 122.631 1.759 RESID 33 (D): HA 4.276 4.276 4.320 -0.044 RESID 33 (D): C 178.064 178.064 177.697 0.367 RESID 33 (D): CA 58.486 58.486 58.415 0.071 RESID 33 (D): CB 40.451 40.451 40.833 -0.382 RESID 33 (D): H 8.691 8.691 8.975 -0.284 RESID 34 (S): N 114.256 114.256 115.668 -1.412 RESID 34 (S): HA 4.109 4.109 4.087 0.022 RESID 34 (S): C 176.645 176.645 176.331 0.314 RESID 34 (S): CA 60.282 60.282 61.457 -1.175 RESID 34 (S): CB 61.931 61.931 62.916 -0.986 RESID 34 (S): H 9.494 9.494 8.341 1.153 RESID 35 (E): N 126.075 126.075 122.817 3.258 RESID 35 (E): HA 4.903 4.903 4.153 0.750 RESID 35 (E): C 177.715 177.715 178.615 -0.900 RESID 35 (E): CA 56.884 56.884 58.700 -1.816 RESID 35 (E): CB 28.521 28.521 29.252 -0.731 RESID 35 (E): H 7.493 7.493 8.289 -0.796 RESID 36 (I): N 120.906 120.906 120.305 0.601 RESID 36 (I): HA 3.603 3.603 3.732 -0.129 RESID 36 (I): C 177.725 177.725 178.070 -0.345 RESID 36 (I): CA 64.945 64.945 65.418 -0.473 RESID 36 (I): CB 35.873 35.873 38.007 -2.134 RESID 36 (I): H 7.697 7.697 7.924 -0.227 RESID 37 (I): N 119.451 119.451 120.098 -0.647 RESID 37 (I): HA 3.959 3.959 3.744 0.215 RESID 37 (I): C 178.085 178.085 178.285 -0.200 RESID 37 (I): CA 64.734 64.734 64.945 -0.211 RESID 37 (I): CB 37.781 37.781 37.528 0.253 RESID 37 (I): H 8.229 8.229 8.021 0.208 RESID 38 (R): N 122.344 122.344 120.423 1.921 RESID 38 (R): HA 3.968 3.968 4.009 -0.041 RESID 38 (R): C 179.165 179.165 178.600 0.565 RESID 38 (R): CA 59.921 59.921 59.097 0.824 RESID 38 (R): CB 30.663 30.663 29.768 0.895 RESID 38 (R): H 7.664 7.664 7.722 -0.058 RESID 39 (L): N 117.479 117.479 119.152 -1.673 RESID 39 (L): HA 4.026 4.026 3.918 0.108 RESID 39 (L): C 181.316 181.316 179.052 2.264 RESID 39 (L): CA 57.580 57.580 57.857 -0.277 RESID 39 (L): CB 43.384 43.384 41.701 1.683 RESID 39 (L): H 8.629 8.629 7.823 0.806 RESID 40 (M): N 126.468 126.468 118.212 8.256 RESID 40 (M): HA 3.957 3.957 4.164 -0.207 RESID 40 (M): C 178.466 178.466 179.063 -0.597 RESID 40 (M): CA 60.109 60.109 59.328 0.781 RESID 40 (M): CB 34.065 34.065 32.563 1.502 RESID 40 (M): H 9.112 9.112 8.210 0.902 RESID 41 (K): N 119.282 119.282 118.853 0.429 RESID 41 (K): HA 4.040 4.040 4.108 -0.068 RESID 41 (K): C 178.805 178.805 178.557 0.248 RESID 41 (K): CA 59.215 59.215 58.750 0.465 RESID 41 (K): CB 32.127 32.127 32.428 -0.301 RESID 41 (K): H 7.721 7.721 7.529 0.192 RESID 42 (I): N 114.582 114.582 119.967 -5.385 RESID 42 (I): HA 4.150 4.150 3.959 0.191 RESID 42 (I): C 177.365 177.365 178.064 -0.699 RESID 42 (I): CA 62.717 62.717 63.668 -0.951 RESID 42 (I): CB 38.830 38.830 37.609 1.221 RESID 42 (I): H 7.804 7.804 7.759 0.045 RESID 43 (T): N 107.511 107.511 111.178 -3.667 RESID 43 (T): HA 4.536 4.536 4.326 0.210 RESID 43 (T): C 176.120 176.120 175.944 0.176 RESID 43 (T): CA 63.136 63.136 62.936 0.200 RESID 43 (T): CB 72.060 72.060 70.315 1.745 RESID 43 (T): H 8.313 8.313 8.235 0.078 RESID 44 (G): N 111.235 111.235 109.665 1.570 RESID 44 (G): C 174.134 174.134 174.527 -0.393 RESID 44 (G): CA 45.805 45.805 44.701 1.104 RESID 44 (G): H 8.055 8.055 7.730 0.325 RESID 45 (L): N 120.586 120.586 122.297 -1.711 RESID 45 (L): HA 4.505 4.505 4.664 -0.159 RESID 45 (L): C 176.634 176.634 176.907 -0.273 RESID 45 (L): CA 53.757 53.757 54.226 -0.469 RESID 45 (L): CB 43.306 43.306 42.611 0.695 RESID 45 (L): H 7.708 7.708 7.916 -0.208 RESID 46 (T): N 109.308 109.308 109.583 -0.275 RESID 46 (T): HA 4.325 4.325 4.507 -0.182 RESID 46 (T): C 175.215 175.215 175.540 -0.325 RESID 46 (T): CA 60.914 60.914 60.658 0.256 RESID 46 (T): CB 71.237 71.237 70.542 0.695 RESID 46 (T): H 8.570 8.570 8.082 0.488 RESID 47 (K): N 121.342 121.342 121.277 0.065 RESID 47 (K): HA 3.685 3.685 4.054 -0.369 RESID 47 (K): C 178.805 178.805 178.932 -0.127 RESID 47 (K): CA 60.792 60.792 59.666 1.126 RESID 47 (K): CB 32.334 32.334 32.101 0.233 RESID 47 (K): H 8.797 8.797 8.937 -0.140 RESID 48 (G): N 104.143 104.143 108.125 -3.982 RESID 48 (G): C 177.149 177.149 176.544 0.605 RESID 48 (G): CA 46.889 46.889 47.038 -0.149 RESID 48 (G): H 8.715 8.715 8.452 0.263 RESID 49 (E): N 121.943 121.943 122.043 -0.100 RESID 49 (E): HA 4.090 4.090 4.067 0.023 RESID 49 (E): C 179.886 179.886 179.440 0.446 RESID 49 (E): CA 59.183 59.183 59.330 -0.147 RESID 49 (E): CB 30.690 30.690 29.450 1.240 RESID 49 (E): H 7.851 7.851 7.807 0.044 RESID 50 (I): N 121.748 121.748 120.168 1.580 RESID 50 (I): HA 3.760 3.760 3.910 -0.150 RESID 50 (I): C 177.735 177.735 178.239 -0.504 RESID 50 (I): CA 66.118 66.118 65.194 0.924 RESID 50 (I): CB 38.112 38.112 37.914 0.198 RESID 50 (I): H 8.224 8.224 7.834 0.390 RESID 51 (K): N 119.119 119.119 120.781 -1.662 RESID 51 (K): HA 4.061 4.061 4.165 -0.104 RESID 51 (K): C 179.526 179.526 179.628 -0.102 RESID 51 (K): CA 61.120 61.120 59.257 1.863 RESID 51 (K): CB 31.896 31.896 31.948 -0.052 RESID 51 (K): H 8.842 8.842 8.286 0.556 RESID 52 (K): N 120.252 120.252 118.896 1.356 RESID 52 (K): HA 4.194 4.194 4.165 0.029 RESID 52 (K): C 176.830 176.830 178.885 -2.055 RESID 52 (K): CA 58.750 58.750 58.589 0.161 RESID 52 (K): CB 32.387 32.387 31.965 0.422 RESID 52 (K): H 8.208 8.208 7.985 0.223 RESID 53 (W): N 120.333 120.333 122.889 -2.556 RESID 53 (W): HA 4.189 4.189 4.287 -0.098 RESID 53 (W): C 180.266 180.266 178.066 2.200 RESID 53 (W): CA 62.719 62.719 61.718 1.001 RESID 53 (W): CB 28.154 28.154 29.322 -1.168 RESID 53 (W): H 8.132 8.132 7.785 0.347 RESID 54 (F): N 120.742 120.742 116.928 3.814 RESID 54 (F): HA 3.714 3.714 3.872 -0.158 RESID 54 (F): C 177.488 177.488 178.094 -0.606 RESID 54 (F): CA 63.893 63.893 62.258 1.635 RESID 54 (F): CB 39.402 39.402 38.943 0.459 RESID 54 (F): H 8.903 8.903 8.585 0.318 RESID 55 (S): N 113.136 113.136 115.679 -2.543 RESID 55 (S): HA 4.063 4.063 4.118 -0.055 RESID 55 (S): C 177.571 177.571 176.911 0.660 RESID 55 (S): CA 62.419 62.419 62.088 0.331 RESID 55 (S): CB 62.673 62.673 62.863 -0.190 RESID 55 (S): H 8.136 8.136 8.085 0.051 RESID 56 (D): N 122.871 122.871 121.160 1.711 RESID 56 (D): HA 4.298 4.298 4.529 -0.231 RESID 56 (D): C 178.085 178.085 178.230 -0.145 RESID 56 (D): CA 56.963 56.963 57.074 -0.111 RESID 56 (D): CB 39.721 39.721 40.822 -1.101 RESID 56 (D): H 9.091 9.091 7.888 1.203 RESID 57 (T): N 118.957 118.957 118.006 0.951 RESID 57 (T): HA 3.335 3.335 3.877 -0.542 RESID 57 (T): C 175.925 175.925 176.044 -0.119 RESID 57 (T): CA 67.064 67.064 66.056 1.008 RESID 57 (T): CB 67.387 67.387 67.845 -0.458 RESID 57 (T): H 7.926 7.926 7.855 0.071 RESID 58 (R): N 120.980 120.980 121.263 -0.283 RESID 58 (R): HA 4.201 4.201 4.179 0.022 RESID 58 (R): C 179.536 179.536 178.403 1.133 RESID 58 (R): CA 59.976 59.976 59.334 0.642 RESID 58 (R): CB 31.394 31.394 30.190 1.204 RESID 58 (R): H 8.139 8.139 7.719 0.420 RESID 59 (Y): N 119.449 119.449 119.817 -0.368 RESID 59 (Y): HA 4.144 4.144 4.185 -0.041 RESID 59 (Y): C 178.075 178.075 177.019 1.056 RESID 59 (Y): CA 61.320 61.320 60.998 0.322 RESID 59 (Y): CB 38.002 38.002 38.625 -0.623 RESID 59 (Y): H 8.004 8.004 7.555 0.449 RESID 60 (N): N 118.169 118.169 116.332 1.837 RESID 60 (N): HA 4.354 4.354 4.158 0.196 RESID 60 (N): C 177.005 177.005 177.289 -0.284 RESID 60 (N): CA 55.160 55.160 55.753 -0.593 RESID 60 (N): CB 38.292 38.292 38.644 -0.352 RESID 60 (N): H 8.354 8.354 8.059 0.295 RESID 61 (Q): N 118.671 118.671 117.494 1.177 RESID 61 (Q): HA 4.141 4.141 4.152 -0.011 RESID 61 (Q): C 177.046 177.046 177.608 -0.562 RESID 61 (Q): CA 57.217 57.217 57.616 -0.399 RESID 61 (Q): CB 28.466 28.466 28.731 -0.265 RESID 61 (Q): H 7.971 7.971 7.847 0.124 RESID 62 (R): N 119.140 119.140 116.807 2.333 RESID 62 (R): HA 4.189 4.189 4.391 -0.202 RESID 62 (R): C 176.655 176.655 176.789 -0.134 RESID 62 (R): CA 57.462 57.462 55.977 1.485 RESID 62 (R): CB 29.896 29.896 31.027 -1.131 RESID 62 (R): H 7.690 7.690 7.454 0.236 RESID 63 (N): N 117.472 117.472 121.250 -3.778 RESID 63 (N): HA 4.734 4.734 4.615 0.119 RESID 63 (N): C 175.194 175.194 174.151 1.043 RESID 63 (N): CA 53.141 53.141 51.981 1.160 RESID 63 (N): CB 38.875 38.875 38.195 0.680 RESID 63 (N): H 8.003 8.003 7.935 0.068 RESID 64 (S): N 115.768 115.768 121.519 -5.751 RESID 64 (S): HA 4.402 4.402 4.320 0.082 RESID 64 (S): C 174.721 174.721 174.848 -0.127 RESID 64 (S): CA 58.758 58.758 58.605 0.153 RESID 64 (S): CB 63.620 63.620 62.933 0.687 RESID 64 (S): H 7.942 7.942 8.574 -0.632 RESID 65 (K): N 122.579 122.579 124.921 -2.342 RESID 65 (K): HA 4.310 4.310 4.071 0.239 RESID 65 (K): C 176.665 176.665 176.019 0.646 RESID 65 (K): CA 56.366 56.366 57.474 -1.108 RESID 65 (K): CB 33.054 33.054 32.684 0.370 RESID 65 (K): H 8.319 8.319 7.800 0.519 RESID 66 (S): N 115.560 115.560 115.148 0.412 RESID 66 (S): HA 4.425 4.425 4.334 0.091 RESID 66 (S): CA 58.577 58.577 59.298 -0.721 RESID 66 (S): CB 63.670 63.670 62.656 1.014 RESID 66 (S): H 8.184 8.184 8.074 0.110 RESID 67 (N): HA 4.703 4.703 4.473 0.230 RESID 67 (N): C 175.196 175.196 175.447 -0.251 RESID 67 (N): CA 53.417 53.417 53.974 -0.557 RESID 67 (N): CB 38.593 38.593 38.146 0.447 RESID 68 (Q): N 120.106 120.106 121.130 -1.024 RESID 68 (Q): HA 4.303 4.303 4.198 0.105 RESID 68 (Q): C 175.708 175.708 175.457 0.251 RESID 68 (Q): CA 56.172 56.172 57.763 -1.591 RESID 68 (Q): CB 29.172 29.172 29.798 -0.626 RESID 68 (Q): H 8.283 8.283 8.716 -0.433 RESID 69 (C): N 119.599 119.599 115.163 4.436 RESID 69 (C): HA 4.404 4.404 4.633 -0.229 RESID 69 (C): C 174.412 174.412 174.758 -0.346 RESID 69 (C): CA 58.693 58.693 57.904 0.790 RESID 69 (C): CB 27.610 27.610 29.651 -2.041 RESID 69 (C): H 8.313 8.313 8.120 0.193 RESID 70 (L): N 123.832 123.832 122.995 0.837 RESID 70 (L): HA 4.267 4.267 4.324 -0.057 RESID 70 (L): C 176.645 176.645 177.535 -0.890 RESID 70 (L): CA 55.283 55.283 56.429 -1.146 RESID 70 (L): CB 42.259 42.259 42.045 0.214 RESID 70 (L): H 8.201 8.201 8.480 -0.279 RESID 71 (H): N 119.423 119.423 116.880 2.543 RESID 71 (H): HA 4.648 4.648 4.365 0.283 RESID 71 (H): C 174.494 174.494 175.264 -0.770 RESID 71 (H): CA 55.424 55.424 56.020 -0.596 RESID 71 (H): CB 29.687 29.687 29.639 0.048 RESID 71 (H): H 8.308 8.308 8.150 0.158 RESID 72 (L): N 122.990 122.990 121.783 1.207 RESID 72 (L): HA 4.333 4.333 4.291 0.042 RESID 72 (L): C 176.645 176.645 177.524 -0.879 RESID 72 (L): CA 54.981 54.981 55.977 -0.996 RESID 72 (L): CB 42.181 42.181 42.049 0.132 RESID 72 (L): H 8.146 8.146 7.834 0.312 RESID 73 (N): HA 4.733 4.733 4.309 0.424 RESID 73 (N): C 173.774 173.774 174.795 -1.021 RESID 73 (N): CA 53.033 53.033 53.913 -0.879 RESID 73 (N): CB 38.928 38.928 37.961 0.967 RESID 73 (N): H 8.428 8.428 8.848 -0.420 N HA C CA CB H RESID 5 (D): -0.159 -0.113 0.212 -0.648 -0.316 0.256 RESID 6 (S): -0.925 -0.336 1.097 1.013 -0.789 -0.038 RESID 7 (F): -3.471 0.080 0.726 0.552 -0.049 -0.408 RESID 8 (G): -3.363 ----- -0.120 0.641 ----- 0.420 RESID 9 (I): -0.447 0.300 0.291 0.587 0.470 0.634 RESID 10 (R): -4.252 0.272 -0.160 -1.427 -0.314 -0.066 RESID 11 (A): 3.270 0.209 1.196 -0.109 1.132 0.615 RESID 12 (K): -1.000 -0.149 0.472 0.094 -0.047 -0.096 RESID 13 (K): 6.887 0.632 0.553 -1.674 1.742 -0.226 RESID 14 (T): 1.318 -0.213 -0.339 0.542 -0.261 0.322 RESID 15 (K): -1.863 -0.174 -0.268 -0.158 0.040 -0.024 RESID 16 (E): 0.501 0.047 0.658 0.315 -0.526 0.139 RESID 17 (Q): 0.510 -0.070 -0.564 0.115 -0.217 0.117 RESID 18 (L): -3.040 -0.026 0.063 -0.031 -0.251 -0.048 RESID 19 (A): -0.339 0.105 0.367 -0.067 -0.044 0.248 RESID 20 (E): -2.845 0.020 0.491 -0.746 -0.322 -0.385 RESID 21 (L): 0.437 -0.204 -1.293 0.639 -2.597 -0.267 RESID 22 (K): -1.982 -0.141 -0.324 0.760 -0.045 0.674 RESID 23 (V): -2.335 -0.011 0.295 0.027 0.941 0.053 RESID 24 (S): -2.505 0.040 0.200 -0.664 -0.234 -0.346 RESID 25 (Y): -2.523 -0.531 -1.007 0.239 -0.068 1.013 RESID 26 (L): -2.217 0.003 0.384 0.119 0.054 -0.008 RESID 27 (K): 0.727 0.016 0.667 0.054 -0.740 -0.352 RESID 28 (N): 2.409 -0.351 -0.510 0.812 -0.806 0.094 RESID 29 (Q): 5.277 -0.312 -0.872 0.278 -0.499 -0.121 RESID 30 (F): -0.019 -0.090 ----- -0.740 -0.231 0.204 RESID 31 (P): ----- -0.562 1.088 0.189 -2.237 ----- RESID 32 (H): 2.026 -0.092 -0.130 -0.727 0.564 -0.104 RESID 33 (D): 1.759 -0.044 0.367 0.071 -0.382 -0.284 RESID 34 (S): -1.412 0.022 0.314 -1.175 -0.986 1.153 RESID 35 (E): 3.258 0.750 -0.900 -1.816 -0.731 -0.796 RESID 36 (I): 0.601 -0.129 -0.345 -0.473 -2.134 -0.227 RESID 37 (I): -0.647 0.215 -0.200 -0.211 0.253 0.208 RESID 38 (R): 1.921 -0.041 0.565 0.824 0.895 -0.058 RESID 39 (L): -1.673 0.108 2.264 -0.277 1.683 0.806 RESID 40 (M): 8.256 -0.207 -0.597 0.781 1.502 0.902 RESID 41 (K): 0.429 -0.068 0.248 0.465 -0.301 0.192 RESID 42 (I): -5.385 0.191 -0.699 -0.951 1.221 0.045 RESID 43 (T): -3.667 0.210 0.176 0.200 1.745 0.078 RESID 44 (G): 1.570 ----- -0.393 1.104 ----- 0.325 RESID 45 (L): -1.711 -0.159 -0.273 -0.469 0.695 -0.208 RESID 46 (T): -0.275 -0.182 -0.325 0.256 0.695 0.488 RESID 47 (K): 0.065 -0.369 -0.127 1.126 0.233 -0.140 RESID 48 (G): -3.982 ----- 0.605 -0.149 ----- 0.263 RESID 49 (E): -0.100 0.023 0.446 -0.147 1.240 0.044 RESID 50 (I): 1.580 -0.150 -0.504 0.924 0.198 0.390 RESID 51 (K): -1.662 -0.104 -0.102 1.863 -0.052 0.556 RESID 52 (K): 1.356 0.029 -2.055 0.161 0.422 0.223 RESID 53 (W): -2.556 -0.098 2.200 1.001 -1.168 0.347 RESID 54 (F): 3.814 -0.158 -0.606 1.635 0.459 0.318 RESID 55 (S): -2.543 -0.055 0.660 0.331 -0.190 0.051 RESID 56 (D): 1.711 -0.231 -0.145 -0.111 -1.101 1.203 RESID 57 (T): 0.951 -0.542 -0.119 1.008 -0.458 0.071 RESID 58 (R): -0.283 0.022 1.133 0.642 1.204 0.420 RESID 59 (Y): -0.368 -0.041 1.056 0.322 -0.623 0.449 RESID 60 (N): 1.837 0.196 -0.284 -0.593 -0.352 0.295 RESID 61 (Q): 1.177 -0.011 -0.562 -0.399 -0.265 0.124 RESID 62 (R): 2.333 -0.202 -0.134 1.485 -1.131 0.236 RESID 63 (N): -3.778 0.119 1.043 1.160 0.680 0.068 RESID 64 (S): -5.751 0.082 -0.127 0.153 0.687 -0.632 RESID 65 (K): -2.342 0.239 0.646 -1.108 0.370 0.519 RESID 66 (S): 0.412 0.091 ----- -0.721 1.014 0.110 RESID 67 (N): ----- 0.230 -0.251 -0.557 0.447 ----- RESID 68 (Q): -1.024 0.105 0.251 -1.591 -0.626 -0.433 RESID 69 (C): 4.436 -0.229 -0.346 0.790 -2.041 0.193 RESID 70 (L): 0.837 -0.057 -0.890 -1.146 0.214 -0.279 RESID 71 (H): 2.543 0.283 -0.770 -0.596 0.048 0.158 RESID 72 (L): 1.207 0.042 -0.879 -0.996 0.132 0.312 RESID 73 (N): ----- 0.424 -1.021 -0.879 0.967 -0.420 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 66 Average Difference: 0.107 +/- 2.706 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 67 Average Difference: 0.022 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.742 ppm Count: 68 Average Difference: -0.042 +/- 0.747 ppm DATA CS_STAT_INFO CA RMS: 0.797 ppm Count: 70 Average Difference: -0.032 +/- 0.803 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 67 Average Difference: 0.016 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 67 Average Difference: -0.140 +/- 0.395 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.416 -0.032 RESID 4 (P): C 176.388 176.388 175.828 0.560 RESID 4 (P): CA 63.097 63.097 63.008 0.089 RESID 4 (P): CB 32.056 32.056 31.630 0.426 RESID 5 (D): N 120.482 120.482 123.981 -3.499 RESID 5 (D): HA 4.544 4.544 4.563 -0.019 RESID 5 (D): C 176.336 176.336 175.782 0.554 RESID 5 (D): CA 54.322 54.322 54.962 -0.639 RESID 5 (D): CB 41.006 41.006 41.514 -0.508 RESID 5 (D): H 8.415 8.415 8.581 -0.166 RESID 6 (S): N 115.481 115.481 120.132 -4.651 RESID 6 (S): HA 4.326 4.326 4.849 -0.523 RESID 6 (S): C 174.494 174.494 173.356 1.138 RESID 6 (S): CA 58.559 58.559 57.711 0.848 RESID 6 (S): CB 63.461 63.461 63.880 -0.420 RESID 6 (S): H 8.146 8.146 8.495 -0.349 RESID 7 (F): N 121.475 121.475 124.961 -3.486 RESID 7 (F): HA 4.559 4.559 4.826 -0.267 RESID 7 (F): C 176.285 176.285 174.006 2.279 RESID 7 (F): CA 58.227 58.227 58.751 -0.524 RESID 7 (F): CB 39.213 39.213 40.071 -0.858 RESID 7 (F): H 8.236 8.236 8.336 -0.100 RESID 8 (G): N 109.715 109.715 113.808 -4.093 RESID 8 (G): C 174.124 174.124 171.961 2.163 RESID 8 (G): CA 45.366 45.366 44.787 0.579 RESID 8 (G): H 8.256 8.256 7.586 0.670 RESID 9 (I): N 120.361 120.361 121.024 -0.663 RESID 9 (I): HA 4.112 4.112 4.354 -0.242 RESID 9 (I): C 176.429 176.429 175.790 0.639 RESID 9 (I): CA 61.453 61.453 60.862 0.591 RESID 9 (I): CB 38.386 38.386 39.525 -1.139 RESID 9 (I): H 7.975 7.975 8.082 -0.107 RESID 10 (R): N 124.698 124.698 128.321 -3.623 RESID 10 (R): HA 4.326 4.326 4.367 -0.041 RESID 10 (R): C 175.925 175.925 175.265 0.660 RESID 10 (R): CA 55.824 55.824 56.436 -0.612 RESID 10 (R): CB 30.482 30.482 31.067 -0.585 RESID 10 (R): H 8.407 8.407 8.786 -0.379 RESID 11 (A): N 124.966 124.966 122.794 2.172 RESID 11 (A): HA 4.273 4.273 4.473 -0.200 RESID 11 (A): C 177.715 177.715 175.948 1.767 RESID 11 (A): CA 52.525 52.525 52.055 0.470 RESID 11 (A): CB 19.094 19.094 19.346 -0.252 RESID 11 (A): H 8.257 8.257 8.111 0.146 RESID 12 (K): N 120.850 120.850 120.898 -0.048 RESID 12 (K): HA 4.325 4.325 4.441 -0.116 RESID 12 (K): C 176.655 176.655 175.812 0.843 RESID 12 (K): CA 56.114 56.114 55.399 0.715 RESID 12 (K): CB 32.985 32.985 34.244 -1.259 RESID 12 (K): H 8.217 8.217 8.000 0.217 RESID 13 (K): N 122.258 122.258 126.863 -4.605 RESID 13 (K): HA 4.608 4.608 4.224 0.384 RESID 13 (K): C 177.005 177.005 176.999 0.006 RESID 13 (K): CA 55.875 55.875 56.162 -0.287 RESID 13 (K): CB 33.731 33.731 31.676 2.055 RESID 13 (K): H 8.317 8.317 8.566 -0.249 RESID 14 (T): N 113.409 113.409 118.118 -4.709 RESID 14 (T): HA 4.387 4.387 4.401 -0.014 RESID 14 (T): C 175.215 175.215 175.725 -0.510 RESID 14 (T): CA 61.057 61.057 61.793 -0.736 RESID 14 (T): CB 70.754 70.754 70.650 0.103 RESID 14 (T): H 8.747 8.747 8.305 0.442 RESID 15 (K): N 120.711 120.711 122.217 -1.506 RESID 15 (K): HA 3.963 3.963 3.922 0.041 RESID 15 (K): C 178.898 178.898 178.999 -0.101 RESID 15 (K): CA 59.587 59.587 60.674 -1.087 RESID 15 (K): CB 32.016 32.016 32.267 -0.251 RESID 15 (K): H 8.804 8.804 8.703 0.101 RESID 16 (E): N 119.447 119.447 117.305 2.142 RESID 16 (E): HA 4.043 4.043 4.051 -0.008 RESID 16 (E): C 179.536 179.536 178.813 0.723 RESID 16 (E): CA 60.111 60.111 58.949 1.162 RESID 16 (E): CB 28.697 28.697 29.321 -0.624 RESID 16 (E): H 8.715 8.715 8.418 0.297 RESID 17 (Q): N 119.610 119.610 119.805 -0.195 RESID 17 (Q): HA 3.861 3.861 3.952 -0.091 RESID 17 (Q): C 177.725 177.725 178.202 -0.477 RESID 17 (Q): CA 58.885 58.885 58.722 0.163 RESID 17 (Q): CB 28.701 28.701 28.925 -0.224 RESID 17 (Q): H 7.811 7.811 7.454 0.357 RESID 18 (L): N 116.893 116.893 119.829 -2.936 RESID 18 (L): HA 3.584 3.584 3.568 0.016 RESID 18 (L): C 178.250 178.250 177.966 0.284 RESID 18 (L): CA 57.228 57.228 56.918 0.310 RESID 18 (L): CB 41.663 41.663 41.839 -0.176 RESID 18 (L): H 8.190 8.190 8.235 -0.045 RESID 19 (A): N 120.561 120.561 121.593 -1.032 RESID 19 (A): HA 3.987 3.987 3.897 0.090 RESID 19 (A): C 180.071 180.071 179.611 0.460 RESID 19 (A): CA 55.131 55.131 55.346 -0.215 RESID 19 (A): CB 17.921 17.921 17.775 0.146 RESID 19 (A): H 8.013 8.013 7.752 0.261 RESID 20 (E): N 115.648 115.648 118.170 -2.522 RESID 20 (E): HA 4.037 4.037 4.024 0.013 RESID 20 (E): C 179.526 179.526 179.183 0.343 RESID 20 (E): CA 57.944 57.944 58.940 -0.996 RESID 20 (E): CB 28.860 28.860 29.138 -0.278 RESID 20 (E): H 7.165 7.165 7.613 -0.448 RESID 21 (L): N 120.140 120.140 119.856 0.284 RESID 21 (L): HA 3.558 3.558 3.897 -0.339 RESID 21 (L): C 177.344 177.344 178.999 -1.655 RESID 21 (L): CA 57.911 57.911 57.264 0.647 RESID 21 (L): CB 37.832 37.832 40.446 -2.614 RESID 21 (L): H 7.428 7.428 7.213 0.215 RESID 22 (K): N 117.352 117.352 120.016 -2.664 RESID 22 (K): HA 3.976 3.976 4.390 -0.414 RESID 22 (K): C 178.805 178.805 179.442 -0.637 RESID 22 (K): CA 60.282 60.282 59.086 1.196 RESID 22 (K): CB 32.174 32.174 32.019 0.155 RESID 22 (K): H 8.021 8.021 7.710 0.311 RESID 23 (V): N 117.470 117.470 119.465 -1.995 RESID 23 (V): HA 3.697 3.697 3.797 -0.100 RESID 23 (V): C 178.291 178.291 178.237 0.054 RESID 23 (V): CA 66.421 66.421 66.528 -0.106 RESID 23 (V): CB 31.710 31.710 30.881 0.829 RESID 23 (V): H 7.618 7.618 8.025 -0.407 RESID 24 (S): N 113.371 113.371 115.596 -2.225 RESID 24 (S): HA 4.247 4.247 4.168 0.079 RESID 24 (S): C 177.015 177.015 176.355 0.660 RESID 24 (S): CA 61.550 61.550 61.634 -0.084 RESID 24 (S): CB 62.987 62.987 63.079 -0.092 RESID 24 (S): H 7.340 7.340 8.023 -0.683 RESID 25 (Y): N 120.532 120.532 122.890 -2.358 RESID 25 (Y): HA 4.252 4.252 4.839 -0.587 RESID 25 (Y): C 176.470 176.470 177.089 -0.619 RESID 25 (Y): CA 61.795 61.795 61.419 0.376 RESID 25 (Y): CB 38.611 38.611 39.012 -0.401 RESID 25 (Y): H 8.888 8.888 8.153 0.735 RESID 26 (L): N 115.079 115.079 117.780 -2.701 RESID 26 (L): HA 4.035 4.035 3.995 0.040 RESID 26 (L): C 179.021 179.021 178.749 0.272 RESID 26 (L): CA 56.850 56.850 56.995 -0.145 RESID 26 (L): CB 41.983 41.983 42.062 -0.079 RESID 26 (L): H 7.953 7.953 8.160 -0.207 RESID 27 (K): N 119.058 119.058 117.492 1.566 RESID 27 (K): HA 4.169 4.169 4.227 -0.058 RESID 27 (K): C 177.375 177.375 176.788 0.587 RESID 27 (K): CA 58.501 58.501 57.869 0.632 RESID 27 (K): CB 32.633 32.633 33.495 -0.862 RESID 27 (K): H 7.503 7.503 7.782 -0.279 RESID 28 (N): N 116.296 116.296 118.224 -1.928 RESID 28 (N): HA 4.520 4.520 4.859 -0.339 RESID 28 (N): C 174.134 174.134 174.623 -0.489 RESID 28 (N): CA 53.705 53.705 52.279 1.426 RESID 28 (N): CB 39.366 39.366 40.684 -1.318 RESID 28 (N): H 8.163 8.163 8.231 -0.068 RESID 29 (Q): N 123.819 123.819 120.499 3.320 RESID 29 (Q): HA 3.850 3.850 4.078 -0.228 RESID 29 (Q): C 173.785 173.785 174.387 -0.602 RESID 29 (Q): CA 57.602 57.602 57.661 -0.059 RESID 29 (Q): CB 28.230 28.230 29.144 -0.914 RESID 29 (Q): H 8.560 8.560 8.630 -0.070 RESID 30 (F): N 116.997 116.997 117.012 -0.015 RESID 30 (F): HA 4.742 4.742 4.804 -0.062 RESID 30 (F): CA 53.470 53.470 54.318 -0.848 RESID 30 (F): CB 39.136 39.136 38.765 0.371 RESID 30 (F): H 8.014 8.014 7.896 0.118 RESID 31 (P): HA 3.979 3.979 4.268 -0.289 RESID 31 (P): C 177.285 177.285 175.972 1.313 RESID 31 (P): CA 62.264 62.264 62.150 0.114 RESID 31 (P): CB 30.777 30.777 32.177 -1.400 RESID 32 (H): N 120.779 120.779 121.152 -0.373 RESID 32 (H): HA 4.575 4.575 4.507 0.068 RESID 32 (H): C 176.601 176.601 176.521 0.080 RESID 32 (H): CA 55.416 55.416 56.398 -0.982 RESID 32 (H): CB 31.396 31.396 31.678 -0.282 RESID 32 (H): H 8.401 8.401 8.038 0.363 RESID 33 (D): N 124.390 124.390 121.064 3.326 RESID 33 (D): HA 4.276 4.276 4.358 -0.082 RESID 33 (D): C 178.064 178.064 178.261 -0.197 RESID 33 (D): CA 58.486 58.486 57.813 0.673 RESID 33 (D): CB 40.451 40.451 40.546 -0.095 RESID 33 (D): H 8.691 8.691 8.863 -0.172 RESID 34 (S): N 114.256 114.256 117.297 -3.041 RESID 34 (S): HA 4.109 4.109 4.173 -0.064 RESID 34 (S): C 176.645 176.645 176.502 0.143 RESID 34 (S): CA 60.282 60.282 61.172 -0.890 RESID 34 (S): CB 61.931 61.931 62.722 -0.791 RESID 34 (S): H 9.494 9.494 8.365 1.129 RESID 35 (E): N 126.075 126.075 122.081 3.994 RESID 35 (E): HA 4.903 4.903 4.139 0.764 RESID 35 (E): C 177.715 177.715 178.440 -0.725 RESID 35 (E): CA 56.884 56.884 59.165 -2.281 RESID 35 (E): CB 28.521 28.521 29.220 -0.699 RESID 35 (E): H 7.493 7.493 8.401 -0.908 RESID 36 (I): N 120.906 120.906 119.824 1.082 RESID 36 (I): HA 3.603 3.603 3.905 -0.302 RESID 36 (I): C 177.725 177.725 178.252 -0.527 RESID 36 (I): CA 64.945 64.945 63.921 1.024 RESID 36 (I): CB 35.873 35.873 36.740 -0.867 RESID 36 (I): H 7.697 7.697 7.525 0.172 RESID 37 (I): N 119.451 119.451 119.961 -0.510 RESID 37 (I): HA 3.959 3.959 3.694 0.265 RESID 37 (I): C 178.085 178.085 178.150 -0.065 RESID 37 (I): CA 64.734 64.734 64.040 0.694 RESID 37 (I): CB 37.781 37.781 36.345 1.436 RESID 37 (I): H 8.229 8.229 7.726 0.503 RESID 38 (R): N 122.344 122.344 120.302 2.042 RESID 38 (R): HA 3.968 3.968 4.059 -0.091 RESID 38 (R): C 179.165 179.165 179.021 0.144 RESID 38 (R): CA 59.921 59.921 59.613 0.308 RESID 38 (R): CB 30.663 30.663 30.225 0.438 RESID 38 (R): H 7.664 7.664 7.413 0.251 RESID 39 (L): N 117.479 117.479 119.511 -2.032 RESID 39 (L): HA 4.026 4.026 3.975 0.051 RESID 39 (L): C 181.316 181.316 179.073 2.243 RESID 39 (L): CA 57.580 57.580 57.718 -0.138 RESID 39 (L): CB 43.384 43.384 41.843 1.541 RESID 39 (L): H 8.629 8.629 8.070 0.559 RESID 40 (M): N 126.468 126.468 117.287 9.181 RESID 40 (M): HA 3.957 3.957 4.260 -0.303 RESID 40 (M): C 178.466 178.466 178.723 -0.257 RESID 40 (M): CA 60.109 60.109 59.083 1.026 RESID 40 (M): CB 34.065 34.065 32.508 1.557 RESID 40 (M): H 9.112 9.112 8.281 0.831 RESID 41 (K): N 119.282 119.282 119.116 0.166 RESID 41 (K): HA 4.040 4.040 4.127 -0.087 RESID 41 (K): C 178.805 178.805 178.248 0.557 RESID 41 (K): CA 59.215 59.215 58.517 0.698 RESID 41 (K): CB 32.127 32.127 32.018 0.109 RESID 41 (K): H 7.721 7.721 7.543 0.178 RESID 42 (I): N 114.582 114.582 119.226 -4.644 RESID 42 (I): HA 4.150 4.150 4.049 0.101 RESID 42 (I): C 177.365 177.365 178.137 -0.772 RESID 42 (I): CA 62.717 62.717 62.985 -0.268 RESID 42 (I): CB 38.830 38.830 37.622 1.208 RESID 42 (I): H 7.804 7.804 7.644 0.160 RESID 43 (T): N 107.511 107.511 111.744 -4.233 RESID 43 (T): HA 4.536 4.536 4.203 0.333 RESID 43 (T): C 176.120 176.120 176.094 0.026 RESID 43 (T): CA 63.136 63.136 63.704 -0.568 RESID 43 (T): CB 72.060 72.060 69.836 2.224 RESID 43 (T): H 8.313 8.313 8.247 0.066 RESID 44 (G): N 111.235 111.235 109.418 1.817 RESID 44 (G): C 174.134 174.134 174.555 -0.421 RESID 44 (G): CA 45.805 45.805 44.729 1.076 RESID 44 (G): H 8.055 8.055 7.762 0.293 RESID 45 (L): N 120.586 120.586 121.367 -0.781 RESID 45 (L): HA 4.505 4.505 4.707 -0.202 RESID 45 (L): C 176.634 176.634 176.621 0.013 RESID 45 (L): CA 53.757 53.757 53.855 -0.098 RESID 45 (L): CB 43.306 43.306 42.703 0.603 RESID 45 (L): H 7.708 7.708 7.841 -0.133 RESID 46 (T): N 109.308 109.308 106.954 2.354 RESID 46 (T): HA 4.325 4.325 4.510 -0.185 RESID 46 (T): C 175.215 175.215 175.571 -0.356 RESID 46 (T): CA 60.914 60.914 60.584 0.330 RESID 46 (T): CB 71.237 71.237 70.695 0.542 RESID 46 (T): H 8.570 8.570 8.018 0.552 RESID 47 (K): N 121.342 121.342 123.272 -1.930 RESID 47 (K): HA 3.685 3.685 3.982 -0.297 RESID 47 (K): C 178.805 178.805 178.497 0.308 RESID 47 (K): CA 60.792 60.792 59.537 1.255 RESID 47 (K): CB 32.334 32.334 32.046 0.288 RESID 47 (K): H 8.797 8.797 8.603 0.194 RESID 48 (G): N 104.143 104.143 106.896 -2.753 RESID 48 (G): C 177.149 177.149 176.401 0.748 RESID 48 (G): CA 46.889 46.889 46.891 -0.002 RESID 48 (G): H 8.715 8.715 8.323 0.392 RESID 49 (E): N 121.943 121.943 122.120 -0.177 RESID 49 (E): HA 4.090 4.090 4.043 0.047 RESID 49 (E): C 179.886 179.886 179.321 0.565 RESID 49 (E): CA 59.183 59.183 59.454 -0.271 RESID 49 (E): CB 30.690 30.690 29.484 1.206 RESID 49 (E): H 7.851 7.851 7.844 0.007 RESID 50 (I): N 121.748 121.748 120.113 1.635 RESID 50 (I): HA 3.760 3.760 3.724 0.036 RESID 50 (I): C 177.735 177.735 178.152 -0.417 RESID 50 (I): CA 66.118 66.118 65.271 0.847 RESID 50 (I): CB 38.112 38.112 37.851 0.261 RESID 50 (I): H 8.224 8.224 8.100 0.124 RESID 51 (K): N 119.119 119.119 119.132 -0.013 RESID 51 (K): HA 4.061 4.061 4.226 -0.165 RESID 51 (K): C 179.526 179.526 179.318 0.208 RESID 51 (K): CA 61.120 61.120 59.171 1.949 RESID 51 (K): CB 31.896 31.896 31.882 0.014 RESID 51 (K): H 8.842 8.842 7.734 1.108 RESID 52 (K): N 120.252 120.252 120.151 0.101 RESID 52 (K): HA 4.194 4.194 4.104 0.090 RESID 52 (K): C 176.830 176.830 178.630 -1.800 RESID 52 (K): CA 58.750 58.750 59.461 -0.711 RESID 52 (K): CB 32.387 32.387 32.303 0.084 RESID 52 (K): H 8.208 8.208 7.963 0.245 RESID 53 (W): N 120.333 120.333 122.166 -1.833 RESID 53 (W): HA 4.189 4.189 4.426 -0.237 RESID 53 (W): C 180.266 180.266 178.356 1.910 RESID 53 (W): CA 62.719 62.719 60.847 1.872 RESID 53 (W): CB 28.154 28.154 29.228 -1.074 RESID 53 (W): H 8.132 8.132 7.874 0.258 RESID 54 (F): N 120.742 120.742 116.835 3.907 RESID 54 (F): HA 3.714 3.714 3.946 -0.232 RESID 54 (F): C 177.488 177.488 177.974 -0.486 RESID 54 (F): CA 63.893 63.893 62.059 1.834 RESID 54 (F): CB 39.402 39.402 38.185 1.217 RESID 54 (F): H 8.903 8.903 7.947 0.956 RESID 55 (S): N 113.136 113.136 115.915 -2.779 RESID 55 (S): HA 4.063 4.063 4.051 0.012 RESID 55 (S): C 177.571 177.571 176.267 1.304 RESID 55 (S): CA 62.419 62.419 62.086 0.333 RESID 55 (S): CB 62.673 62.673 62.890 -0.217 RESID 55 (S): H 8.136 8.136 7.782 0.354 RESID 56 (D): N 122.871 122.871 122.085 0.786 RESID 56 (D): HA 4.298 4.298 4.372 -0.074 RESID 56 (D): C 178.085 178.085 178.333 -0.248 RESID 56 (D): CA 56.963 56.963 57.349 -0.385 RESID 56 (D): CB 39.721 39.721 40.407 -0.686 RESID 56 (D): H 9.091 9.091 7.782 1.309 RESID 57 (T): N 118.957 118.957 116.709 2.248 RESID 57 (T): HA 3.335 3.335 3.761 -0.426 RESID 57 (T): C 175.925 175.925 176.175 -0.250 RESID 57 (T): CA 67.064 67.064 65.720 1.344 RESID 57 (T): CB 67.387 67.387 67.764 -0.377 RESID 57 (T): H 7.926 7.926 7.771 0.155 RESID 58 (R): N 120.980 120.980 122.576 -1.596 RESID 58 (R): HA 4.201 4.201 4.228 -0.027 RESID 58 (R): C 179.536 179.536 178.555 0.981 RESID 58 (R): CA 59.976 59.976 59.590 0.386 RESID 58 (R): CB 31.394 31.394 30.217 1.177 RESID 58 (R): H 8.139 8.139 7.615 0.524 RESID 59 (Y): N 119.449 119.449 120.886 -1.437 RESID 59 (Y): HA 4.144 4.144 4.091 0.053 RESID 59 (Y): C 178.075 178.075 177.197 0.878 RESID 59 (Y): CA 61.320 61.320 61.529 -0.209 RESID 59 (Y): CB 38.002 38.002 38.425 -0.423 RESID 59 (Y): H 8.004 8.004 8.036 -0.032 RESID 60 (N): N 118.169 118.169 116.502 1.667 RESID 60 (N): HA 4.354 4.354 4.202 0.152 RESID 60 (N): C 177.005 177.005 177.313 -0.308 RESID 60 (N): CA 55.160 55.160 55.584 -0.424 RESID 60 (N): CB 38.292 38.292 38.186 0.106 RESID 60 (N): H 8.354 8.354 8.025 0.329 RESID 61 (Q): N 118.671 118.671 118.845 -0.174 RESID 61 (Q): HA 4.141 4.141 3.974 0.167 RESID 61 (Q): C 177.046 177.046 177.862 -0.816 RESID 61 (Q): CA 57.217 57.217 58.423 -1.206 RESID 61 (Q): CB 28.466 28.466 28.643 -0.177 RESID 61 (Q): H 7.971 7.971 7.960 0.011 RESID 62 (R): N 119.140 119.140 118.413 0.727 RESID 62 (R): HA 4.189 4.189 4.053 0.136 RESID 62 (R): C 176.655 176.655 177.492 -0.837 RESID 62 (R): CA 57.462 57.462 57.960 -0.498 RESID 62 (R): CB 29.896 29.896 30.317 -0.421 RESID 62 (R): H 7.690 7.690 7.499 0.191 RESID 63 (N): N 117.472 117.472 119.269 -1.797 RESID 63 (N): HA 4.734 4.734 4.567 0.167 RESID 63 (N): C 175.194 175.194 174.515 0.679 RESID 63 (N): CA 53.141 53.141 52.873 0.268 RESID 63 (N): CB 38.875 38.875 38.288 0.587 RESID 63 (N): H 8.003 8.003 7.479 0.524 RESID 64 (S): N 115.768 115.768 120.300 -4.532 RESID 64 (S): HA 4.402 4.402 4.424 -0.022 RESID 64 (S): C 174.721 174.721 174.242 0.479 RESID 64 (S): CA 58.758 58.758 58.673 0.085 RESID 64 (S): CB 63.620 63.620 64.003 -0.383 RESID 64 (S): H 7.942 7.942 7.937 0.005 RESID 65 (K): N 122.579 122.579 125.764 -3.185 RESID 65 (K): HA 4.310 4.310 4.347 -0.037 RESID 65 (K): C 176.665 176.665 176.259 0.406 RESID 65 (K): CA 56.366 56.366 55.754 0.612 RESID 65 (K): CB 33.054 33.054 30.566 2.489 RESID 65 (K): H 8.319 8.319 8.519 -0.200 RESID 66 (S): N 115.560 115.560 119.213 -3.653 RESID 66 (S): HA 4.425 4.425 4.491 -0.066 RESID 66 (S): CA 58.577 58.577 58.453 0.124 RESID 66 (S): CB 63.670 63.670 63.449 0.221 RESID 66 (S): H 8.184 8.184 8.381 -0.197 RESID 67 (N): HA 4.703 4.703 4.545 0.158 RESID 67 (N): C 175.196 175.196 174.020 1.176 RESID 67 (N): CA 53.417 53.417 54.182 -0.765 RESID 67 (N): CB 38.593 38.593 37.479 1.114 RESID 68 (Q): N 120.106 120.106 119.402 0.704 RESID 68 (Q): HA 4.303 4.303 4.556 -0.253 RESID 68 (Q): C 175.708 175.708 175.568 0.140 RESID 68 (Q): CA 56.172 56.172 54.740 1.431 RESID 68 (Q): CB 29.172 29.172 31.009 -1.837 RESID 68 (Q): H 8.283 8.283 8.288 -0.005 RESID 69 (C): N 119.599 119.599 122.041 -2.442 RESID 69 (C): HA 4.404 4.404 4.514 -0.110 RESID 69 (C): C 174.412 174.412 175.175 -0.763 RESID 69 (C): CA 58.693 58.693 58.545 0.148 RESID 69 (C): CB 27.610 27.610 28.381 -0.770 RESID 69 (C): H 8.313 8.313 8.460 -0.147 RESID 70 (L): N 123.832 123.832 129.564 -5.732 RESID 70 (L): HA 4.267 4.267 4.443 -0.176 RESID 70 (L): C 176.645 176.645 175.682 0.963 RESID 70 (L): CA 55.283 55.283 55.013 0.270 RESID 70 (L): CB 42.259 42.259 41.768 0.491 RESID 70 (L): H 8.201 8.201 8.622 -0.421 RESID 71 (H): N 119.423 119.423 126.549 -7.126 RESID 71 (H): HA 4.648 4.648 4.726 -0.078 RESID 71 (H): C 174.494 174.494 173.902 0.592 RESID 71 (H): CA 55.424 55.424 55.910 -0.486 RESID 71 (H): CB 29.687 29.687 30.943 -1.256 RESID 71 (H): H 8.308 8.308 8.428 -0.120 RESID 72 (L): N 122.990 122.990 125.755 -2.765 RESID 72 (L): HA 4.333 4.333 4.527 -0.194 RESID 72 (L): C 176.645 176.645 176.737 -0.092 RESID 72 (L): CA 54.981 54.981 54.641 0.340 RESID 72 (L): CB 42.181 42.181 41.715 0.466 RESID 72 (L): H 8.146 8.146 8.288 -0.142 RESID 73 (N): HA 4.733 4.733 4.784 -0.051 RESID 73 (N): C 173.774 173.774 174.424 -0.650 RESID 73 (N): CA 53.033 53.033 52.734 0.299 RESID 73 (N): CB 38.928 38.928 39.482 -0.554 RESID 73 (N): H 8.428 8.428 8.694 -0.266 N HA C CA CB H RESID 5 (D): -3.499 -0.019 0.554 -0.639 -0.508 -0.166 RESID 6 (S): -4.651 -0.523 1.138 0.848 -0.420 -0.349 RESID 7 (F): -3.486 -0.267 2.279 -0.524 -0.858 -0.100 RESID 8 (G): -4.093 ----- 2.163 0.579 ----- 0.670 RESID 9 (I): -0.663 -0.242 0.639 0.591 -1.139 -0.107 RESID 10 (R): -3.623 -0.041 0.660 -0.612 -0.585 -0.379 RESID 11 (A): 2.172 -0.200 1.767 0.470 -0.252 0.146 RESID 12 (K): -0.048 -0.116 0.843 0.715 -1.259 0.217 RESID 13 (K): -4.605 0.384 0.006 -0.287 2.055 -0.249 RESID 14 (T): -4.709 -0.014 -0.510 -0.736 0.103 0.442 RESID 15 (K): -1.506 0.041 -0.101 -1.087 -0.251 0.101 RESID 16 (E): 2.142 -0.008 0.723 1.162 -0.624 0.297 RESID 17 (Q): -0.195 -0.091 -0.477 0.163 -0.224 0.357 RESID 18 (L): -2.936 0.016 0.284 0.310 -0.176 -0.045 RESID 19 (A): -1.032 0.090 0.460 -0.215 0.146 0.261 RESID 20 (E): -2.522 0.013 0.343 -0.996 -0.278 -0.448 RESID 21 (L): 0.284 -0.339 -1.655 0.647 -2.614 0.215 RESID 22 (K): -2.664 -0.414 -0.637 1.196 0.155 0.311 RESID 23 (V): -1.995 -0.100 0.054 -0.106 0.829 -0.407 RESID 24 (S): -2.225 0.079 0.660 -0.084 -0.092 -0.683 RESID 25 (Y): -2.358 -0.587 -0.619 0.376 -0.401 0.735 RESID 26 (L): -2.701 0.040 0.272 -0.145 -0.079 -0.207 RESID 27 (K): 1.566 -0.058 0.587 0.632 -0.862 -0.279 RESID 28 (N): -1.928 -0.339 -0.489 1.426 -1.318 -0.068 RESID 29 (Q): 3.320 -0.228 -0.602 -0.059 -0.914 -0.070 RESID 30 (F): -0.015 -0.062 ----- -0.848 0.371 0.118 RESID 31 (P): ----- -0.289 1.313 0.114 -1.400 ----- RESID 32 (H): -0.373 0.068 0.080 -0.982 -0.282 0.363 RESID 33 (D): 3.326 -0.082 -0.197 0.673 -0.095 -0.172 RESID 34 (S): -3.041 -0.064 0.143 -0.890 -0.791 1.129 RESID 35 (E): 3.994 0.764 -0.725 -2.281 -0.699 -0.908 RESID 36 (I): 1.082 -0.302 -0.527 1.024 -0.867 0.172 RESID 37 (I): -0.510 0.265 -0.065 0.694 1.436 0.503 RESID 38 (R): 2.042 -0.091 0.144 0.308 0.438 0.251 RESID 39 (L): -2.032 0.051 2.243 -0.138 1.541 0.559 RESID 40 (M): 9.181 -0.303 -0.257 1.026 1.557 0.831 RESID 41 (K): 0.166 -0.087 0.557 0.698 0.109 0.178 RESID 42 (I): -4.644 0.101 -0.772 -0.268 1.208 0.160 RESID 43 (T): -4.233 0.333 0.026 -0.568 2.224 0.066 RESID 44 (G): 1.817 ----- -0.421 1.076 ----- 0.293 RESID 45 (L): -0.781 -0.202 0.013 -0.098 0.603 -0.133 RESID 46 (T): 2.354 -0.185 -0.356 0.330 0.542 0.552 RESID 47 (K): -1.930 -0.297 0.308 1.255 0.288 0.194 RESID 48 (G): -2.753 ----- 0.748 -0.002 ----- 0.392 RESID 49 (E): -0.177 0.047 0.565 -0.271 1.206 0.007 RESID 50 (I): 1.635 0.036 -0.417 0.847 0.261 0.124 RESID 51 (K): -0.013 -0.165 0.208 1.949 0.014 1.108 RESID 52 (K): 0.101 0.090 -1.800 -0.711 0.084 0.245 RESID 53 (W): -1.833 -0.237 1.910 1.872 -1.074 0.258 RESID 54 (F): 3.907 -0.232 -0.486 1.834 1.217 0.956 RESID 55 (S): -2.779 0.012 1.304 0.333 -0.217 0.354 RESID 56 (D): 0.786 -0.074 -0.248 -0.385 -0.686 1.309 RESID 57 (T): 2.248 -0.426 -0.250 1.344 -0.377 0.155 RESID 58 (R): -1.596 -0.027 0.981 0.386 1.177 0.524 RESID 59 (Y): -1.437 0.053 0.878 -0.209 -0.423 -0.032 RESID 60 (N): 1.667 0.152 -0.308 -0.424 0.106 0.329 RESID 61 (Q): -0.174 0.167 -0.816 -1.206 -0.177 0.011 RESID 62 (R): 0.727 0.136 -0.837 -0.498 -0.421 0.191 RESID 63 (N): -1.797 0.167 0.679 0.268 0.587 0.524 RESID 64 (S): -4.532 -0.022 0.479 0.085 -0.383 0.005 RESID 65 (K): -3.185 -0.037 0.406 0.612 2.489 -0.200 RESID 66 (S): -3.653 -0.066 ----- 0.124 0.221 -0.197 RESID 67 (N): ----- 0.158 1.176 -0.765 1.114 ----- RESID 68 (Q): 0.704 -0.253 0.140 1.431 -1.837 -0.005 RESID 69 (C): -2.442 -0.110 -0.763 0.148 -0.770 -0.147 RESID 70 (L): -5.732 -0.176 0.963 0.270 0.491 -0.421 RESID 71 (H): -7.126 -0.078 0.592 -0.486 -1.256 -0.120 RESID 72 (L): -2.765 -0.194 -0.092 0.340 0.466 -0.142 RESID 73 (N): ----- -0.051 -0.650 0.299 -0.554 -0.266 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 66 Average Difference: 0.997 +/- 2.791 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 67 Average Difference: 0.067 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.855 ppm Count: 68 Average Difference: -0.217 +/- 0.833 ppm DATA CS_STAT_INFO CA RMS: 0.813 ppm Count: 70 Average Difference: -0.172 +/- 0.801 ppm DATA CS_STAT_INFO CB RMS: 0.944 ppm Count: 67 Average Difference: 0.025 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 67 Average Difference: -0.139 +/- 0.413 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.537 -0.153 RESID 4 (P): C 176.388 176.388 175.899 0.489 RESID 4 (P): CA 63.097 63.097 62.659 0.438 RESID 4 (P): CB 32.056 32.056 30.689 1.367 RESID 5 (D): N 120.482 120.482 122.150 -1.668 RESID 5 (D): HA 4.544 4.544 4.186 0.358 RESID 5 (D): C 176.336 176.336 176.021 0.315 RESID 5 (D): CA 54.322 54.322 54.859 -0.537 RESID 5 (D): CB 41.006 41.006 40.612 0.394 RESID 5 (D): H 8.415 8.415 7.951 0.464 RESID 6 (S): N 115.481 115.481 115.320 0.161 RESID 6 (S): HA 4.326 4.326 4.206 0.120 RESID 6 (S): C 174.494 174.494 174.012 0.482 RESID 6 (S): CA 58.559 58.559 58.911 -0.352 RESID 6 (S): CB 63.461 63.461 62.814 0.647 RESID 6 (S): H 8.146 8.146 7.749 0.397 RESID 7 (F): N 121.475 121.475 125.718 -4.243 RESID 7 (F): HA 4.559 4.559 4.644 -0.085 RESID 7 (F): C 176.285 176.285 177.038 -0.753 RESID 7 (F): CA 58.227 58.227 57.062 1.165 RESID 7 (F): CB 39.213 39.213 39.764 -0.551 RESID 7 (F): H 8.236 8.236 8.005 0.231 RESID 8 (G): N 109.715 109.715 108.668 1.047 RESID 8 (G): C 174.124 174.124 173.586 0.538 RESID 8 (G): CA 45.366 45.366 45.070 0.296 RESID 8 (G): H 8.256 8.256 8.392 -0.136 RESID 9 (I): N 120.361 120.361 122.185 -1.824 RESID 9 (I): HA 4.112 4.112 4.300 -0.188 RESID 9 (I): C 176.429 176.429 176.220 0.209 RESID 9 (I): CA 61.453 61.453 60.407 1.046 RESID 9 (I): CB 38.386 38.386 35.470 2.916 RESID 9 (I): H 7.975 7.975 8.397 -0.422 RESID 10 (R): N 124.698 124.698 125.224 -0.526 RESID 10 (R): HA 4.326 4.326 4.488 -0.162 RESID 10 (R): C 175.925 175.925 175.698 0.227 RESID 10 (R): CA 55.824 55.824 55.975 -0.151 RESID 10 (R): CB 30.482 30.482 31.099 -0.617 RESID 10 (R): H 8.407 8.407 8.483 -0.076 RESID 11 (A): N 124.966 124.966 123.134 1.832 RESID 11 (A): HA 4.273 4.273 4.576 -0.303 RESID 11 (A): C 177.715 177.715 175.727 1.988 RESID 11 (A): CA 52.525 52.525 51.705 0.821 RESID 11 (A): CB 19.094 19.094 21.088 -1.994 RESID 11 (A): H 8.257 8.257 7.802 0.455 RESID 12 (K): N 120.850 120.850 121.343 -0.493 RESID 12 (K): HA 4.325 4.325 4.528 -0.203 RESID 12 (K): C 176.655 176.655 175.328 1.327 RESID 12 (K): CA 56.114 56.114 56.410 -0.296 RESID 12 (K): CB 32.985 32.985 32.760 0.225 RESID 12 (K): H 8.217 8.217 8.402 -0.185 RESID 13 (K): N 122.258 122.258 125.601 -3.343 RESID 13 (K): HA 4.608 4.608 4.641 -0.033 RESID 13 (K): C 177.005 177.005 176.285 0.720 RESID 13 (K): CA 55.875 55.875 54.489 1.386 RESID 13 (K): CB 33.731 33.731 35.275 -1.544 RESID 13 (K): H 8.317 8.317 8.401 -0.084 RESID 14 (T): N 113.409 113.409 116.665 -3.256 RESID 14 (T): HA 4.387 4.387 4.451 -0.064 RESID 14 (T): C 175.215 175.215 175.680 -0.465 RESID 14 (T): CA 61.057 61.057 62.238 -1.181 RESID 14 (T): CB 70.754 70.754 70.622 0.132 RESID 14 (T): H 8.747 8.747 8.600 0.147 RESID 15 (K): N 120.711 120.711 124.950 -4.239 RESID 15 (K): HA 3.963 3.963 3.946 0.017 RESID 15 (K): C 178.898 178.898 178.896 0.002 RESID 15 (K): CA 59.587 59.587 60.056 -0.469 RESID 15 (K): CB 32.016 32.016 32.195 -0.179 RESID 15 (K): H 8.804 8.804 8.835 -0.031 RESID 16 (E): N 119.447 119.447 118.910 0.537 RESID 16 (E): HA 4.043 4.043 3.980 0.063 RESID 16 (E): C 179.536 179.536 178.829 0.707 RESID 16 (E): CA 60.111 60.111 59.663 0.448 RESID 16 (E): CB 28.697 28.697 29.303 -0.606 RESID 16 (E): H 8.715 8.715 8.480 0.235 RESID 17 (Q): N 119.610 119.610 119.375 0.235 RESID 17 (Q): HA 3.861 3.861 3.898 -0.037 RESID 17 (Q): C 177.725 177.725 178.370 -0.645 RESID 17 (Q): CA 58.885 58.885 58.873 0.012 RESID 17 (Q): CB 28.701 28.701 28.820 -0.119 RESID 17 (Q): H 7.811 7.811 7.534 0.277 RESID 18 (L): N 116.893 116.893 119.435 -2.542 RESID 18 (L): HA 3.584 3.584 3.719 -0.135 RESID 18 (L): C 178.250 178.250 178.345 -0.095 RESID 18 (L): CA 57.228 57.228 57.144 0.084 RESID 18 (L): CB 41.663 41.663 41.928 -0.265 RESID 18 (L): H 8.190 8.190 8.228 -0.038 RESID 19 (A): N 120.561 120.561 121.454 -0.893 RESID 19 (A): HA 3.987 3.987 3.968 0.019 RESID 19 (A): C 180.071 180.071 179.669 0.402 RESID 19 (A): CA 55.131 55.131 55.343 -0.212 RESID 19 (A): CB 17.921 17.921 17.968 -0.047 RESID 19 (A): H 8.013 8.013 7.878 0.135 RESID 20 (E): N 115.648 115.648 118.556 -2.908 RESID 20 (E): HA 4.037 4.037 4.015 0.022 RESID 20 (E): C 179.526 179.526 179.155 0.371 RESID 20 (E): CA 57.944 57.944 58.873 -0.929 RESID 20 (E): CB 28.860 28.860 29.165 -0.305 RESID 20 (E): H 7.165 7.165 7.618 -0.453 RESID 21 (L): N 120.140 120.140 119.571 0.569 RESID 21 (L): HA 3.558 3.558 3.733 -0.175 RESID 21 (L): C 177.344 177.344 178.766 -1.422 RESID 21 (L): CA 57.911 57.911 57.270 0.641 RESID 21 (L): CB 37.832 37.832 40.364 -2.532 RESID 21 (L): H 7.428 7.428 7.528 -0.100 RESID 22 (K): N 117.352 117.352 119.759 -2.407 RESID 22 (K): HA 3.976 3.976 4.311 -0.335 RESID 22 (K): C 178.805 178.805 179.197 -0.392 RESID 22 (K): CA 60.282 60.282 59.767 0.515 RESID 22 (K): CB 32.174 32.174 32.343 -0.169 RESID 22 (K): H 8.021 8.021 7.454 0.567 RESID 23 (V): N 117.470 117.470 119.810 -2.340 RESID 23 (V): HA 3.697 3.697 3.749 -0.052 RESID 23 (V): C 178.291 178.291 178.179 0.112 RESID 23 (V): CA 66.421 66.421 66.483 -0.062 RESID 23 (V): CB 31.710 31.710 30.964 0.746 RESID 23 (V): H 7.618 7.618 8.053 -0.435 RESID 24 (S): N 113.371 113.371 114.964 -1.593 RESID 24 (S): HA 4.247 4.247 4.279 -0.032 RESID 24 (S): C 177.015 177.015 176.740 0.275 RESID 24 (S): CA 61.550 61.550 61.458 0.092 RESID 24 (S): CB 62.987 62.987 63.323 -0.336 RESID 24 (S): H 7.340 7.340 7.682 -0.342 RESID 25 (Y): N 120.532 120.532 124.142 -3.610 RESID 25 (Y): HA 4.252 4.252 4.709 -0.457 RESID 25 (Y): C 176.470 176.470 178.041 -1.571 RESID 25 (Y): CA 61.795 61.795 61.694 0.101 RESID 25 (Y): CB 38.611 38.611 38.863 -0.252 RESID 25 (Y): H 8.888 8.888 8.100 0.788 RESID 26 (L): N 115.079 115.079 118.046 -2.967 RESID 26 (L): HA 4.035 4.035 4.035 0.000 RESID 26 (L): C 179.021 179.021 178.507 0.514 RESID 26 (L): CA 56.850 56.850 57.201 -0.351 RESID 26 (L): CB 41.983 41.983 41.839 0.144 RESID 26 (L): H 7.953 7.953 8.376 -0.423 RESID 27 (K): N 119.058 119.058 117.540 1.518 RESID 27 (K): HA 4.169 4.169 4.218 -0.049 RESID 27 (K): C 177.375 177.375 176.548 0.827 RESID 27 (K): CA 58.501 58.501 57.326 1.175 RESID 27 (K): CB 32.633 32.633 33.287 -0.654 RESID 27 (K): H 7.503 7.503 7.837 -0.334 RESID 28 (N): N 116.296 116.296 116.326 -0.030 RESID 28 (N): HA 4.520 4.520 4.859 -0.339 RESID 28 (N): C 174.134 174.134 174.533 -0.399 RESID 28 (N): CA 53.705 53.705 52.831 0.874 RESID 28 (N): CB 39.366 39.366 39.427 -0.061 RESID 28 (N): H 8.163 8.163 7.689 0.474 RESID 29 (Q): N 123.819 123.819 121.641 2.178 RESID 29 (Q): HA 3.850 3.850 3.820 0.030 RESID 29 (Q): C 173.785 173.785 175.329 -1.544 RESID 29 (Q): CA 57.602 57.602 57.046 0.556 RESID 29 (Q): CB 28.230 28.230 28.994 -0.763 RESID 29 (Q): H 8.560 8.560 8.537 0.023 RESID 30 (F): N 116.997 116.997 117.978 -0.981 RESID 30 (F): HA 4.742 4.742 4.552 0.190 RESID 30 (F): CA 53.470 53.470 55.584 -2.114 RESID 30 (F): CB 39.136 39.136 39.072 0.064 RESID 30 (F): H 8.014 8.014 7.716 0.298 RESID 31 (P): HA 3.979 3.979 4.332 -0.353 RESID 31 (P): C 177.285 177.285 175.644 1.641 RESID 31 (P): CA 62.264 62.264 61.742 0.522 RESID 31 (P): CB 30.777 30.777 32.263 -1.486 RESID 32 (H): N 120.779 120.779 116.634 4.145 RESID 32 (H): HA 4.575 4.575 4.607 -0.032 RESID 32 (H): C 176.601 176.601 176.166 0.435 RESID 32 (H): CA 55.416 55.416 56.643 -1.227 RESID 32 (H): CB 31.396 31.396 31.078 0.318 RESID 32 (H): H 8.401 8.401 8.241 0.160 RESID 33 (D): N 124.390 124.390 121.520 2.870 RESID 33 (D): HA 4.276 4.276 4.381 -0.105 RESID 33 (D): C 178.064 178.064 177.827 0.237 RESID 33 (D): CA 58.486 58.486 57.472 1.014 RESID 33 (D): CB 40.451 40.451 40.964 -0.513 RESID 33 (D): H 8.691 8.691 8.844 -0.153 RESID 34 (S): N 114.256 114.256 115.464 -1.208 RESID 34 (S): HA 4.109 4.109 4.119 -0.010 RESID 34 (S): C 176.645 176.645 176.583 0.062 RESID 34 (S): CA 60.282 60.282 61.392 -1.110 RESID 34 (S): CB 61.931 61.931 62.737 -0.806 RESID 34 (S): H 9.494 9.494 8.538 0.956 RESID 35 (E): N 126.075 126.075 122.935 3.140 RESID 35 (E): HA 4.903 4.903 4.088 0.815 RESID 35 (E): C 177.715 177.715 179.005 -1.290 RESID 35 (E): CA 56.884 56.884 59.014 -2.130 RESID 35 (E): CB 28.521 28.521 29.152 -0.631 RESID 35 (E): H 7.493 7.493 8.279 -0.786 RESID 36 (I): N 120.906 120.906 119.795 1.111 RESID 36 (I): HA 3.603 3.603 3.861 -0.258 RESID 36 (I): C 177.725 177.725 178.405 -0.680 RESID 36 (I): CA 64.945 64.945 64.935 0.010 RESID 36 (I): CB 35.873 35.873 37.846 -1.973 RESID 36 (I): H 7.697 7.697 7.727 -0.030 RESID 37 (I): N 119.451 119.451 121.110 -1.659 RESID 37 (I): HA 3.959 3.959 3.715 0.244 RESID 37 (I): C 178.085 178.085 178.004 0.081 RESID 37 (I): CA 64.734 64.734 65.150 -0.416 RESID 37 (I): CB 37.781 37.781 37.676 0.105 RESID 37 (I): H 8.229 8.229 8.199 0.030 RESID 38 (R): N 122.344 122.344 120.541 1.803 RESID 38 (R): HA 3.968 3.968 3.985 -0.017 RESID 38 (R): C 179.165 179.165 178.808 0.357 RESID 38 (R): CA 59.921 59.921 59.826 0.095 RESID 38 (R): CB 30.663 30.663 30.117 0.546 RESID 38 (R): H 7.664 7.664 7.722 -0.058 RESID 39 (L): N 117.479 117.479 118.940 -1.461 RESID 39 (L): HA 4.026 4.026 4.000 0.026 RESID 39 (L): C 181.316 181.316 178.906 2.410 RESID 39 (L): CA 57.580 57.580 57.845 -0.265 RESID 39 (L): CB 43.384 43.384 41.921 1.463 RESID 39 (L): H 8.629 8.629 8.174 0.455 RESID 40 (M): N 126.468 126.468 117.826 8.642 RESID 40 (M): HA 3.957 3.957 4.126 -0.169 RESID 40 (M): C 178.466 178.466 178.414 0.052 RESID 40 (M): CA 60.109 60.109 58.941 1.168 RESID 40 (M): CB 34.065 34.065 32.468 1.597 RESID 40 (M): H 9.112 9.112 7.916 1.196 RESID 41 (K): N 119.282 119.282 118.310 0.972 RESID 41 (K): HA 4.040 4.040 4.085 -0.045 RESID 41 (K): C 178.805 178.805 178.832 -0.027 RESID 41 (K): CA 59.215 59.215 58.616 0.599 RESID 41 (K): CB 32.127 32.127 32.211 -0.084 RESID 41 (K): H 7.721 7.721 7.755 -0.034 RESID 42 (I): N 114.582 114.582 117.119 -2.537 RESID 42 (I): HA 4.150 4.150 4.092 0.058 RESID 42 (I): C 177.365 177.365 178.064 -0.699 RESID 42 (I): CA 62.717 62.717 62.789 -0.072 RESID 42 (I): CB 38.830 38.830 37.836 0.995 RESID 42 (I): H 7.804 7.804 7.851 -0.047 RESID 43 (T): N 107.511 107.511 111.810 -4.299 RESID 43 (T): HA 4.536 4.536 4.173 0.363 RESID 43 (T): C 176.120 176.120 175.904 0.216 RESID 43 (T): CA 63.136 63.136 63.942 -0.806 RESID 43 (T): CB 72.060 72.060 69.556 2.503 RESID 43 (T): H 8.313 8.313 8.147 0.166 RESID 44 (G): N 111.235 111.235 110.171 1.064 RESID 44 (G): C 174.134 174.134 174.683 -0.549 RESID 44 (G): CA 45.805 45.805 45.301 0.504 RESID 44 (G): H 8.055 8.055 7.711 0.344 RESID 45 (L): N 120.586 120.586 120.371 0.215 RESID 45 (L): HA 4.505 4.505 4.550 -0.045 RESID 45 (L): C 176.634 176.634 177.605 -0.971 RESID 45 (L): CA 53.757 53.757 53.766 -0.009 RESID 45 (L): CB 43.306 43.306 43.341 -0.035 RESID 45 (L): H 7.708 7.708 7.624 0.084 RESID 46 (T): N 109.308 109.308 111.441 -2.133 RESID 46 (T): HA 4.325 4.325 4.559 -0.234 RESID 46 (T): C 175.215 175.215 175.133 0.082 RESID 46 (T): CA 60.914 60.914 61.014 -0.099 RESID 46 (T): CB 71.237 71.237 70.895 0.342 RESID 46 (T): H 8.570 8.570 8.542 0.028 RESID 47 (K): N 121.342 121.342 125.084 -3.742 RESID 47 (K): HA 3.685 3.685 3.980 -0.295 RESID 47 (K): C 178.805 178.805 178.725 0.080 RESID 47 (K): CA 60.792 60.792 59.911 0.881 RESID 47 (K): CB 32.334 32.334 32.024 0.310 RESID 47 (K): H 8.797 8.797 8.939 -0.142 RESID 48 (G): N 104.143 104.143 106.534 -2.391 RESID 48 (G): C 177.149 177.149 176.226 0.923 RESID 48 (G): CA 46.889 46.889 46.747 0.142 RESID 48 (G): H 8.715 8.715 8.404 0.311 RESID 49 (E): N 121.943 121.943 122.138 -0.195 RESID 49 (E): HA 4.090 4.090 3.985 0.105 RESID 49 (E): C 179.886 179.886 179.116 0.770 RESID 49 (E): CA 59.183 59.183 59.384 -0.201 RESID 49 (E): CB 30.690 30.690 29.654 1.036 RESID 49 (E): H 7.851 7.851 7.496 0.355 RESID 50 (I): N 121.748 121.748 120.079 1.669 RESID 50 (I): HA 3.760 3.760 3.594 0.166 RESID 50 (I): C 177.735 177.735 178.069 -0.334 RESID 50 (I): CA 66.118 66.118 65.178 0.940 RESID 50 (I): CB 38.112 38.112 37.756 0.356 RESID 50 (I): H 8.224 8.224 7.717 0.507 RESID 51 (K): N 119.119 119.119 119.654 -0.535 RESID 51 (K): HA 4.061 4.061 4.302 -0.241 RESID 51 (K): C 179.526 179.526 179.341 0.185 RESID 51 (K): CA 61.120 61.120 59.929 1.190 RESID 51 (K): CB 31.896 31.896 32.371 -0.475 RESID 51 (K): H 8.842 8.842 8.013 0.829 RESID 52 (K): N 120.252 120.252 119.857 0.395 RESID 52 (K): HA 4.194 4.194 4.171 0.023 RESID 52 (K): C 176.830 176.830 178.623 -1.793 RESID 52 (K): CA 58.750 58.750 59.176 -0.426 RESID 52 (K): CB 32.387 32.387 32.322 0.065 RESID 52 (K): H 8.208 8.208 7.629 0.579 RESID 53 (W): N 120.333 120.333 122.548 -2.215 RESID 53 (W): HA 4.189 4.189 4.154 0.035 RESID 53 (W): C 180.266 180.266 177.769 2.497 RESID 53 (W): CA 62.719 62.719 61.596 1.123 RESID 53 (W): CB 28.154 28.154 29.182 -1.028 RESID 53 (W): H 8.132 8.132 7.934 0.198 RESID 54 (F): N 120.742 120.742 116.897 3.845 RESID 54 (F): HA 3.714 3.714 3.992 -0.278 RESID 54 (F): C 177.488 177.488 177.960 -0.472 RESID 54 (F): CA 63.893 63.893 62.325 1.568 RESID 54 (F): CB 39.402 39.402 38.218 1.184 RESID 54 (F): H 8.903 8.903 7.915 0.988 RESID 55 (S): N 113.136 113.136 114.999 -1.863 RESID 55 (S): HA 4.063 4.063 4.207 -0.144 RESID 55 (S): C 177.571 177.571 176.937 0.634 RESID 55 (S): CA 62.419 62.419 61.766 0.653 RESID 55 (S): CB 62.673 62.673 62.734 -0.061 RESID 55 (S): H 8.136 8.136 7.879 0.257 RESID 56 (D): N 122.871 122.871 122.984 -0.113 RESID 56 (D): HA 4.298 4.298 4.490 -0.192 RESID 56 (D): C 178.085 178.085 178.647 -0.562 RESID 56 (D): CA 56.963 56.963 57.320 -0.357 RESID 56 (D): CB 39.721 39.721 40.470 -0.749 RESID 56 (D): H 9.091 9.091 8.124 0.967 RESID 57 (T): N 118.957 118.957 116.067 2.890 RESID 57 (T): HA 3.335 3.335 3.645 -0.310 RESID 57 (T): C 175.925 175.925 176.002 -0.077 RESID 57 (T): CA 67.064 67.064 66.179 0.885 RESID 57 (T): CB 67.387 67.387 67.631 -0.244 RESID 57 (T): H 7.926 7.926 8.005 -0.079 RESID 58 (R): N 120.980 120.980 121.845 -0.865 RESID 58 (R): HA 4.201 4.201 4.219 -0.018 RESID 58 (R): C 179.536 179.536 178.688 0.848 RESID 58 (R): CA 59.976 59.976 58.839 1.137 RESID 58 (R): CB 31.394 31.394 29.619 1.775 RESID 58 (R): H 8.139 8.139 7.796 0.343 RESID 59 (Y): N 119.449 119.449 120.328 -0.879 RESID 59 (Y): HA 4.144 4.144 4.179 -0.035 RESID 59 (Y): C 178.075 178.075 177.420 0.655 RESID 59 (Y): CA 61.320 61.320 61.955 -0.635 RESID 59 (Y): CB 38.002 38.002 38.309 -0.307 RESID 59 (Y): H 8.004 8.004 8.216 -0.212 RESID 60 (N): N 118.169 118.169 116.729 1.440 RESID 60 (N): HA 4.354 4.354 4.499 -0.145 RESID 60 (N): C 177.005 177.005 177.163 -0.158 RESID 60 (N): CA 55.160 55.160 54.698 0.462 RESID 60 (N): CB 38.292 38.292 38.380 -0.088 RESID 60 (N): H 8.354 8.354 7.721 0.633 RESID 61 (Q): N 118.671 118.671 117.311 1.360 RESID 61 (Q): HA 4.141 4.141 4.243 -0.102 RESID 61 (Q): C 177.046 177.046 177.708 -0.662 RESID 61 (Q): CA 57.217 57.217 56.932 0.285 RESID 61 (Q): CB 28.466 28.466 28.719 -0.253 RESID 61 (Q): H 7.971 7.971 7.965 0.006 RESID 62 (R): N 119.140 119.140 120.289 -1.149 RESID 62 (R): HA 4.189 4.189 4.174 0.015 RESID 62 (R): C 176.655 176.655 176.938 -0.283 RESID 62 (R): CA 57.462 57.462 58.220 -0.758 RESID 62 (R): CB 29.896 29.896 31.068 -1.172 RESID 62 (R): H 7.690 7.690 7.803 -0.113 RESID 63 (N): N 117.472 117.472 119.964 -2.492 RESID 63 (N): HA 4.734 4.734 4.813 -0.079 RESID 63 (N): C 175.194 175.194 174.520 0.674 RESID 63 (N): CA 53.141 53.141 52.470 0.671 RESID 63 (N): CB 38.875 38.875 38.617 0.258 RESID 63 (N): H 8.003 8.003 8.043 -0.040 RESID 64 (S): N 115.768 115.768 115.730 0.038 RESID 64 (S): HA 4.402 4.402 4.553 -0.151 RESID 64 (S): C 174.721 174.721 173.793 0.928 RESID 64 (S): CA 58.758 58.758 59.507 -0.749 RESID 64 (S): CB 63.620 63.620 63.490 0.129 RESID 64 (S): H 7.942 7.942 8.565 -0.623 RESID 65 (K): N 122.579 122.579 119.454 3.125 RESID 65 (K): HA 4.310 4.310 4.482 -0.172 RESID 65 (K): C 176.665 176.665 174.226 2.439 RESID 65 (K): CA 56.366 56.366 55.758 0.608 RESID 65 (K): CB 33.054 33.054 34.859 -1.805 RESID 65 (K): H 8.319 8.319 7.446 0.873 RESID 66 (S): N 115.560 115.560 118.363 -2.803 RESID 66 (S): HA 4.425 4.425 4.463 -0.038 RESID 66 (S): CA 58.577 58.577 58.151 0.426 RESID 66 (S): CB 63.670 63.670 64.062 -0.392 RESID 66 (S): H 8.184 8.184 8.544 -0.360 RESID 67 (N): HA 4.703 4.703 4.466 0.237 RESID 67 (N): C 175.196 175.196 173.893 1.303 RESID 67 (N): CA 53.417 53.417 54.010 -0.593 RESID 67 (N): CB 38.593 38.593 38.872 -0.279 RESID 68 (Q): N 120.106 120.106 122.596 -2.490 RESID 68 (Q): HA 4.303 4.303 4.370 -0.067 RESID 68 (Q): C 175.708 175.708 175.342 0.366 RESID 68 (Q): CA 56.172 56.172 56.324 -0.152 RESID 68 (Q): CB 29.172 29.172 30.066 -0.893 RESID 68 (Q): H 8.283 8.283 8.467 -0.184 RESID 69 (C): N 119.599 119.599 122.423 -2.824 RESID 69 (C): HA 4.404 4.404 4.430 -0.026 RESID 69 (C): C 174.412 174.412 174.196 0.216 RESID 69 (C): CA 58.693 58.693 58.575 0.118 RESID 69 (C): CB 27.610 27.610 26.804 0.806 RESID 69 (C): H 8.313 8.313 8.372 -0.059 RESID 70 (L): N 123.832 123.832 127.904 -4.072 RESID 70 (L): HA 4.267 4.267 4.387 -0.120 RESID 70 (L): C 176.645 176.645 175.778 0.867 RESID 70 (L): CA 55.283 55.283 54.977 0.306 RESID 70 (L): CB 42.259 42.259 41.239 1.020 RESID 70 (L): H 8.201 8.201 8.390 -0.189 RESID 71 (H): N 119.423 119.423 120.396 -0.973 RESID 71 (H): HA 4.648 4.648 4.242 0.406 RESID 71 (H): C 174.494 174.494 174.330 0.164 RESID 71 (H): CA 55.424 55.424 56.500 -1.076 RESID 71 (H): CB 29.687 29.687 27.788 1.899 RESID 71 (H): H 8.308 8.308 8.708 -0.400 RESID 72 (L): N 122.990 122.990 119.067 3.923 RESID 72 (L): HA 4.333 4.333 4.020 0.313 RESID 72 (L): C 176.645 176.645 176.041 0.604 RESID 72 (L): CA 54.981 54.981 54.740 0.241 RESID 72 (L): CB 42.181 42.181 41.075 1.106 RESID 72 (L): H 8.146 8.146 7.883 0.263 RESID 73 (N): HA 4.733 4.733 4.679 0.054 RESID 73 (N): C 173.774 173.774 175.697 -1.923 RESID 73 (N): CA 53.033 53.033 53.459 -0.426 RESID 73 (N): CB 38.928 38.928 39.125 -0.197 RESID 73 (N): H 8.428 8.428 8.331 0.097 N HA C CA CB H RESID 5 (D): -1.668 0.358 0.315 -0.537 0.394 0.464 RESID 6 (S): 0.161 0.120 0.482 -0.352 0.647 0.397 RESID 7 (F): -4.243 -0.085 -0.753 1.165 -0.551 0.231 RESID 8 (G): 1.047 ----- 0.538 0.296 ----- -0.136 RESID 9 (I): -1.824 -0.188 0.209 1.046 2.916 -0.422 RESID 10 (R): -0.526 -0.162 0.227 -0.151 -0.617 -0.076 RESID 11 (A): 1.832 -0.303 1.988 0.821 -1.994 0.455 RESID 12 (K): -0.493 -0.203 1.327 -0.296 0.225 -0.185 RESID 13 (K): -3.343 -0.033 0.720 1.386 -1.544 -0.084 RESID 14 (T): -3.256 -0.064 -0.465 -1.181 0.132 0.147 RESID 15 (K): -4.239 0.017 0.002 -0.469 -0.179 -0.031 RESID 16 (E): 0.537 0.063 0.707 0.448 -0.606 0.235 RESID 17 (Q): 0.235 -0.037 -0.645 0.012 -0.119 0.277 RESID 18 (L): -2.542 -0.135 -0.095 0.084 -0.265 -0.038 RESID 19 (A): -0.893 0.019 0.402 -0.212 -0.047 0.135 RESID 20 (E): -2.908 0.022 0.371 -0.929 -0.305 -0.453 RESID 21 (L): 0.569 -0.175 -1.422 0.641 -2.532 -0.100 RESID 22 (K): -2.407 -0.335 -0.392 0.515 -0.169 0.567 RESID 23 (V): -2.340 -0.052 0.112 -0.062 0.746 -0.435 RESID 24 (S): -1.593 -0.032 0.275 0.092 -0.336 -0.342 RESID 25 (Y): -3.610 -0.457 -1.571 0.101 -0.252 0.788 RESID 26 (L): -2.967 0.000 0.514 -0.351 0.144 -0.423 RESID 27 (K): 1.518 -0.049 0.827 1.175 -0.654 -0.334 RESID 28 (N): -0.030 -0.339 -0.399 0.874 -0.061 0.474 RESID 29 (Q): 2.178 0.030 -1.544 0.556 -0.763 0.023 RESID 30 (F): -0.981 0.190 ----- -2.114 0.064 0.298 RESID 31 (P): ----- -0.353 1.641 0.522 -1.486 ----- RESID 32 (H): 4.145 -0.032 0.435 -1.227 0.318 0.160 RESID 33 (D): 2.870 -0.105 0.237 1.014 -0.513 -0.153 RESID 34 (S): -1.208 -0.010 0.062 -1.110 -0.806 0.956 RESID 35 (E): 3.140 0.815 -1.290 -2.130 -0.631 -0.786 RESID 36 (I): 1.111 -0.258 -0.680 0.010 -1.973 -0.030 RESID 37 (I): -1.659 0.244 0.081 -0.416 0.105 0.030 RESID 38 (R): 1.803 -0.017 0.357 0.095 0.546 -0.058 RESID 39 (L): -1.461 0.026 2.410 -0.265 1.463 0.455 RESID 40 (M): 8.642 -0.169 0.052 1.168 1.597 1.196 RESID 41 (K): 0.972 -0.045 -0.027 0.599 -0.084 -0.034 RESID 42 (I): -2.537 0.058 -0.699 -0.072 0.995 -0.047 RESID 43 (T): -4.299 0.363 0.216 -0.806 2.503 0.166 RESID 44 (G): 1.064 ----- -0.549 0.504 ----- 0.344 RESID 45 (L): 0.215 -0.045 -0.971 -0.009 -0.035 0.084 RESID 46 (T): -2.133 -0.234 0.082 -0.099 0.342 0.028 RESID 47 (K): -3.742 -0.295 0.080 0.881 0.310 -0.142 RESID 48 (G): -2.391 ----- 0.923 0.142 ----- 0.311 RESID 49 (E): -0.195 0.105 0.770 -0.201 1.036 0.355 RESID 50 (I): 1.669 0.166 -0.334 0.940 0.356 0.507 RESID 51 (K): -0.535 -0.241 0.185 1.190 -0.475 0.829 RESID 52 (K): 0.395 0.023 -1.793 -0.426 0.065 0.579 RESID 53 (W): -2.215 0.035 2.497 1.123 -1.028 0.198 RESID 54 (F): 3.845 -0.278 -0.472 1.568 1.184 0.988 RESID 55 (S): -1.863 -0.144 0.634 0.653 -0.061 0.257 RESID 56 (D): -0.113 -0.192 -0.562 -0.357 -0.749 0.967 RESID 57 (T): 2.890 -0.310 -0.077 0.885 -0.244 -0.079 RESID 58 (R): -0.865 -0.018 0.848 1.137 1.775 0.343 RESID 59 (Y): -0.879 -0.035 0.655 -0.635 -0.307 -0.212 RESID 60 (N): 1.440 -0.145 -0.158 0.462 -0.088 0.633 RESID 61 (Q): 1.360 -0.102 -0.662 0.285 -0.253 0.006 RESID 62 (R): -1.149 0.015 -0.283 -0.758 -1.172 -0.113 RESID 63 (N): -2.492 -0.079 0.674 0.671 0.258 -0.040 RESID 64 (S): 0.038 -0.151 0.928 -0.749 0.129 -0.623 RESID 65 (K): 3.125 -0.172 2.439 0.608 -1.805 0.873 RESID 66 (S): -2.803 -0.038 ----- 0.426 -0.392 -0.360 RESID 67 (N): ----- 0.237 1.303 -0.593 -0.279 ----- RESID 68 (Q): -2.490 -0.067 0.366 -0.152 -0.893 -0.184 RESID 69 (C): -2.824 -0.026 0.216 0.118 0.806 -0.059 RESID 70 (L): -4.072 -0.120 0.867 0.306 1.020 -0.189 RESID 71 (H): -0.973 0.406 0.164 -1.076 1.899 -0.400 RESID 72 (L): 3.923 0.313 0.604 0.241 1.106 0.263 RESID 73 (N): ----- 0.054 -1.923 -0.426 -0.197 0.097 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 66 Average Difference: 0.485 +/- 2.474 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 67 Average Difference: 0.042 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.923 ppm Count: 68 Average Difference: -0.169 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 70 Average Difference: -0.100 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 1.000 ppm Count: 67 Average Difference: 0.000 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 67 Average Difference: -0.128 +/- 0.411 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.418 -0.034 RESID 4 (P): C 176.388 176.388 176.433 -0.045 RESID 4 (P): CA 63.097 63.097 63.064 0.033 RESID 4 (P): CB 32.056 32.056 31.065 0.991 RESID 5 (D): N 120.482 120.482 122.187 -1.705 RESID 5 (D): HA 4.544 4.544 4.535 0.009 RESID 5 (D): C 176.336 176.336 176.163 0.173 RESID 5 (D): CA 54.322 54.322 53.951 0.371 RESID 5 (D): CB 41.006 41.006 41.545 -0.539 RESID 5 (D): H 8.415 8.415 8.235 0.180 RESID 6 (S): N 115.481 115.481 114.216 1.265 RESID 6 (S): HA 4.326 4.326 4.249 0.077 RESID 6 (S): C 174.494 174.494 173.245 1.249 RESID 6 (S): CA 58.559 58.559 58.620 -0.061 RESID 6 (S): CB 63.461 63.461 63.518 -0.057 RESID 6 (S): H 8.146 8.146 8.557 -0.411 RESID 7 (F): N 121.475 121.475 123.489 -2.014 RESID 7 (F): HA 4.559 4.559 4.747 -0.188 RESID 7 (F): C 176.285 176.285 175.256 1.029 RESID 7 (F): CA 58.227 58.227 57.600 0.627 RESID 7 (F): CB 39.213 39.213 39.932 -0.719 RESID 7 (F): H 8.236 8.236 8.464 -0.228 RESID 8 (G): N 109.715 109.715 115.731 -6.016 RESID 8 (G): C 174.124 174.124 174.105 0.019 RESID 8 (G): CA 45.366 45.366 43.956 1.410 RESID 8 (G): H 8.256 8.256 8.265 -0.009 RESID 9 (I): N 120.361 120.361 126.103 -5.742 RESID 9 (I): HA 4.112 4.112 3.750 0.362 RESID 9 (I): C 176.429 176.429 175.795 0.634 RESID 9 (I): CA 61.453 61.453 61.356 0.097 RESID 9 (I): CB 38.386 38.386 37.135 1.251 RESID 9 (I): H 7.975 7.975 8.479 -0.504 RESID 10 (R): N 124.698 124.698 120.896 3.802 RESID 10 (R): HA 4.326 4.326 3.826 0.500 RESID 10 (R): C 175.925 175.925 175.228 0.697 RESID 10 (R): CA 55.824 55.824 56.692 -0.868 RESID 10 (R): CB 30.482 30.482 27.224 3.259 RESID 10 (R): H 8.407 8.407 8.268 0.139 RESID 11 (A): N 124.966 124.966 122.839 2.127 RESID 11 (A): HA 4.273 4.273 4.288 -0.015 RESID 11 (A): C 177.715 177.715 177.575 0.140 RESID 11 (A): CA 52.525 52.525 52.019 0.506 RESID 11 (A): CB 19.094 19.094 19.075 0.019 RESID 11 (A): H 8.257 8.257 7.293 0.964 RESID 12 (K): N 120.850 120.850 126.219 -5.369 RESID 12 (K): HA 4.325 4.325 4.216 0.109 RESID 12 (K): C 176.655 176.655 175.329 1.326 RESID 12 (K): CA 56.114 56.114 56.325 -0.211 RESID 12 (K): CB 32.985 32.985 31.921 1.064 RESID 12 (K): H 8.217 8.217 8.667 -0.450 RESID 13 (K): N 122.258 122.258 123.205 -0.947 RESID 13 (K): HA 4.608 4.608 4.852 -0.244 RESID 13 (K): C 177.005 177.005 176.229 0.776 RESID 13 (K): CA 55.875 55.875 54.473 1.402 RESID 13 (K): CB 33.731 33.731 33.022 0.709 RESID 13 (K): H 8.317 8.317 7.868 0.449 RESID 14 (T): N 113.409 113.409 116.825 -3.416 RESID 14 (T): HA 4.387 4.387 4.492 -0.105 RESID 14 (T): C 175.215 175.215 175.443 -0.228 RESID 14 (T): CA 61.057 61.057 61.566 -0.509 RESID 14 (T): CB 70.754 70.754 70.793 -0.039 RESID 14 (T): H 8.747 8.747 8.808 -0.061 RESID 15 (K): N 120.711 120.711 120.600 0.111 RESID 15 (K): HA 3.963 3.963 4.028 -0.065 RESID 15 (K): C 178.898 178.898 178.454 0.444 RESID 15 (K): CA 59.587 59.587 59.348 0.239 RESID 15 (K): CB 32.016 32.016 31.800 0.216 RESID 15 (K): H 8.804 8.804 8.754 0.050 RESID 16 (E): N 119.447 119.447 119.817 -0.370 RESID 16 (E): HA 4.043 4.043 4.097 -0.054 RESID 16 (E): C 179.536 179.536 178.818 0.718 RESID 16 (E): CA 60.111 60.111 59.459 0.652 RESID 16 (E): CB 28.697 28.697 28.860 -0.163 RESID 16 (E): H 8.715 8.715 8.061 0.654 RESID 17 (Q): N 119.610 119.610 119.773 -0.163 RESID 17 (Q): HA 3.861 3.861 3.873 -0.012 RESID 17 (Q): C 177.725 177.725 178.321 -0.596 RESID 17 (Q): CA 58.885 58.885 58.946 -0.061 RESID 17 (Q): CB 28.701 28.701 28.841 -0.140 RESID 17 (Q): H 7.811 7.811 7.534 0.277 RESID 18 (L): N 116.893 116.893 119.577 -2.684 RESID 18 (L): HA 3.584 3.584 3.500 0.084 RESID 18 (L): C 178.250 178.250 178.775 -0.525 RESID 18 (L): CA 57.228 57.228 57.868 -0.640 RESID 18 (L): CB 41.663 41.663 41.439 0.224 RESID 18 (L): H 8.190 8.190 8.334 -0.144 RESID 19 (A): N 120.561 120.561 120.917 -0.356 RESID 19 (A): HA 3.987 3.987 3.874 0.113 RESID 19 (A): C 180.071 180.071 179.868 0.203 RESID 19 (A): CA 55.131 55.131 55.267 -0.136 RESID 19 (A): CB 17.921 17.921 17.940 -0.019 RESID 19 (A): H 8.013 8.013 7.581 0.432 RESID 20 (E): N 115.648 115.648 117.928 -2.280 RESID 20 (E): HA 4.037 4.037 4.076 -0.039 RESID 20 (E): C 179.526 179.526 179.227 0.299 RESID 20 (E): CA 57.944 57.944 58.662 -0.718 RESID 20 (E): CB 28.860 28.860 29.325 -0.465 RESID 20 (E): H 7.165 7.165 7.594 -0.429 RESID 21 (L): N 120.140 120.140 120.089 0.051 RESID 21 (L): HA 3.558 3.558 3.821 -0.263 RESID 21 (L): C 177.344 177.344 178.678 -1.334 RESID 21 (L): CA 57.911 57.911 57.154 0.756 RESID 21 (L): CB 37.832 37.832 40.592 -2.760 RESID 21 (L): H 7.428 7.428 7.842 -0.414 RESID 22 (K): N 117.352 117.352 119.919 -2.567 RESID 22 (K): HA 3.976 3.976 4.216 -0.240 RESID 22 (K): C 178.805 178.805 179.232 -0.427 RESID 22 (K): CA 60.282 60.282 59.694 0.588 RESID 22 (K): CB 32.174 32.174 32.337 -0.164 RESID 22 (K): H 8.021 8.021 7.736 0.285 RESID 23 (V): N 117.470 117.470 119.625 -2.155 RESID 23 (V): HA 3.697 3.697 3.763 -0.066 RESID 23 (V): C 178.291 178.291 178.306 -0.015 RESID 23 (V): CA 66.421 66.421 66.387 0.034 RESID 23 (V): CB 31.710 31.710 31.048 0.662 RESID 23 (V): H 7.618 7.618 7.786 -0.168 RESID 24 (S): N 113.371 113.371 114.915 -1.544 RESID 24 (S): HA 4.247 4.247 4.330 -0.083 RESID 24 (S): C 177.015 177.015 176.678 0.337 RESID 24 (S): CA 61.550 61.550 60.774 0.776 RESID 24 (S): CB 62.987 62.987 63.107 -0.120 RESID 24 (S): H 7.340 7.340 7.877 -0.537 RESID 25 (Y): N 120.532 120.532 122.735 -2.203 RESID 25 (Y): HA 4.252 4.252 4.956 -0.704 RESID 25 (Y): C 176.470 176.470 176.571 -0.101 RESID 25 (Y): CA 61.795 61.795 61.297 0.498 RESID 25 (Y): CB 38.611 38.611 38.692 -0.081 RESID 25 (Y): H 8.888 8.888 7.981 0.907 RESID 26 (L): N 115.079 115.079 115.317 -0.238 RESID 26 (L): HA 4.035 4.035 3.991 0.044 RESID 26 (L): C 179.021 179.021 178.696 0.325 RESID 26 (L): CA 56.850 56.850 56.837 0.013 RESID 26 (L): CB 41.983 41.983 42.003 -0.020 RESID 26 (L): H 7.953 7.953 7.800 0.153 RESID 27 (K): N 119.058 119.058 117.118 1.940 RESID 27 (K): HA 4.169 4.169 4.253 -0.084 RESID 27 (K): C 177.375 177.375 176.472 0.903 RESID 27 (K): CA 58.501 58.501 57.747 0.754 RESID 27 (K): CB 32.633 32.633 33.644 -1.011 RESID 27 (K): H 7.503 7.503 7.746 -0.243 RESID 28 (N): N 116.296 116.296 117.325 -1.029 RESID 28 (N): HA 4.520 4.520 4.883 -0.363 RESID 28 (N): C 174.134 174.134 174.894 -0.760 RESID 28 (N): CA 53.705 53.705 52.584 1.121 RESID 28 (N): CB 39.366 39.366 39.947 -0.581 RESID 28 (N): H 8.163 8.163 8.105 0.058 RESID 29 (Q): N 123.819 123.819 121.394 2.425 RESID 29 (Q): HA 3.850 3.850 4.115 -0.265 RESID 29 (Q): C 173.785 173.785 174.824 -1.039 RESID 29 (Q): CA 57.602 57.602 58.161 -0.559 RESID 29 (Q): CB 28.230 28.230 28.628 -0.398 RESID 29 (Q): H 8.560 8.560 8.472 0.088 RESID 30 (F): N 116.997 116.997 116.291 0.706 RESID 30 (F): HA 4.742 4.742 4.699 0.043 RESID 30 (F): CA 53.470 53.470 54.775 -1.305 RESID 30 (F): CB 39.136 39.136 38.747 0.389 RESID 30 (F): H 8.014 8.014 7.711 0.303 RESID 31 (P): HA 3.979 3.979 4.194 -0.215 RESID 31 (P): C 177.285 177.285 175.733 1.552 RESID 31 (P): CA 62.264 62.264 61.966 0.298 RESID 31 (P): CB 30.777 30.777 32.203 -1.426 RESID 32 (H): N 120.779 120.779 121.304 -0.525 RESID 32 (H): HA 4.575 4.575 4.648 -0.073 RESID 32 (H): C 176.601 176.601 175.510 1.091 RESID 32 (H): CA 55.416 55.416 58.005 -2.589 RESID 32 (H): CB 31.396 31.396 30.443 0.953 RESID 32 (H): H 8.401 8.401 8.440 -0.039 RESID 33 (D): N 124.390 124.390 117.116 7.274 RESID 33 (D): HA 4.276 4.276 4.750 -0.474 RESID 33 (D): C 178.064 178.064 178.014 0.050 RESID 33 (D): CA 58.486 58.486 55.668 2.818 RESID 33 (D): CB 40.451 40.451 42.448 -1.997 RESID 33 (D): H 8.691 8.691 8.348 0.343 RESID 34 (S): N 114.256 114.256 117.466 -3.210 RESID 34 (S): HA 4.109 4.109 4.149 -0.040 RESID 34 (S): C 176.645 176.645 176.269 0.376 RESID 34 (S): CA 60.282 60.282 62.259 -1.977 RESID 34 (S): CB 61.931 61.931 63.076 -1.145 RESID 34 (S): H 9.494 9.494 8.642 0.852 RESID 35 (E): N 126.075 126.075 121.517 4.558 RESID 35 (E): HA 4.903 4.903 4.098 0.805 RESID 35 (E): C 177.715 177.715 178.471 -0.756 RESID 35 (E): CA 56.884 56.884 59.118 -2.234 RESID 35 (E): CB 28.521 28.521 29.366 -0.845 RESID 35 (E): H 7.493 7.493 8.607 -1.114 RESID 36 (I): N 120.906 120.906 119.149 1.757 RESID 36 (I): HA 3.603 3.603 3.810 -0.207 RESID 36 (I): C 177.725 177.725 178.255 -0.530 RESID 36 (I): CA 64.945 64.945 64.339 0.606 RESID 36 (I): CB 35.873 35.873 37.787 -1.914 RESID 36 (I): H 7.697 7.697 7.232 0.465 RESID 37 (I): N 119.451 119.451 120.616 -1.165 RESID 37 (I): HA 3.959 3.959 3.591 0.368 RESID 37 (I): C 178.085 178.085 177.933 0.152 RESID 37 (I): CA 64.734 64.734 65.586 -0.852 RESID 37 (I): CB 37.781 37.781 37.533 0.247 RESID 37 (I): H 8.229 8.229 8.178 0.051 RESID 38 (R): N 122.344 122.344 120.032 2.312 RESID 38 (R): HA 3.968 3.968 4.091 -0.123 RESID 38 (R): C 179.165 179.165 178.645 0.520 RESID 38 (R): CA 59.921 59.921 58.444 1.477 RESID 38 (R): CB 30.663 30.663 29.576 1.087 RESID 38 (R): H 7.664 7.664 7.555 0.109 RESID 39 (L): N 117.479 117.479 120.086 -2.607 RESID 39 (L): HA 4.026 4.026 3.932 0.094 RESID 39 (L): C 181.316 181.316 179.167 2.149 RESID 39 (L): CA 57.580 57.580 57.915 -0.335 RESID 39 (L): CB 43.384 43.384 41.680 1.704 RESID 39 (L): H 8.629 8.629 8.086 0.543 RESID 40 (M): N 126.468 126.468 117.536 8.932 RESID 40 (M): HA 3.957 3.957 4.206 -0.249 RESID 40 (M): C 178.466 178.466 178.484 -0.018 RESID 40 (M): CA 60.109 60.109 59.029 1.080 RESID 40 (M): CB 34.065 34.065 32.501 1.564 RESID 40 (M): H 9.112 9.112 8.170 0.942 RESID 41 (K): N 119.282 119.282 118.534 0.748 RESID 41 (K): HA 4.040 4.040 4.084 -0.044 RESID 41 (K): C 178.805 178.805 178.664 0.141 RESID 41 (K): CA 59.215 59.215 58.752 0.463 RESID 41 (K): CB 32.127 32.127 32.370 -0.243 RESID 41 (K): H 7.721 7.721 7.497 0.224 RESID 42 (I): N 114.582 114.582 117.841 -3.259 RESID 42 (I): HA 4.150 4.150 4.037 0.113 RESID 42 (I): C 177.365 177.365 177.968 -0.603 RESID 42 (I): CA 62.717 62.717 63.199 -0.482 RESID 42 (I): CB 38.830 38.830 37.796 1.034 RESID 42 (I): H 7.804 7.804 7.909 -0.105 RESID 43 (T): N 107.511 107.511 111.114 -3.603 RESID 43 (T): HA 4.536 4.536 4.112 0.424 RESID 43 (T): C 176.120 176.120 175.609 0.511 RESID 43 (T): CA 63.136 63.136 64.341 -1.205 RESID 43 (T): CB 72.060 72.060 69.695 2.365 RESID 43 (T): H 8.313 8.313 8.303 0.010 RESID 44 (G): N 111.235 111.235 109.473 1.762 RESID 44 (G): C 174.134 174.134 174.597 -0.463 RESID 44 (G): CA 45.805 45.805 44.846 0.959 RESID 44 (G): H 8.055 8.055 7.827 0.228 RESID 45 (L): N 120.586 120.586 121.139 -0.553 RESID 45 (L): HA 4.505 4.505 4.615 -0.110 RESID 45 (L): C 176.634 176.634 177.106 -0.472 RESID 45 (L): CA 53.757 53.757 54.470 -0.713 RESID 45 (L): CB 43.306 43.306 42.655 0.651 RESID 45 (L): H 7.708 7.708 7.654 0.054 RESID 46 (T): N 109.308 109.308 105.917 3.391 RESID 46 (T): HA 4.325 4.325 4.622 -0.297 RESID 46 (T): C 175.215 175.215 175.452 -0.237 RESID 46 (T): CA 60.914 60.914 59.816 1.098 RESID 46 (T): CB 71.237 71.237 71.020 0.216 RESID 46 (T): H 8.570 8.570 7.990 0.580 RESID 47 (K): N 121.342 121.342 123.720 -2.378 RESID 47 (K): HA 3.685 3.685 3.964 -0.279 RESID 47 (K): C 178.805 178.805 178.536 0.269 RESID 47 (K): CA 60.792 60.792 60.384 0.408 RESID 47 (K): CB 32.334 32.334 32.209 0.125 RESID 47 (K): H 8.797 8.797 8.459 0.338 RESID 48 (G): N 104.143 104.143 105.701 -1.558 RESID 48 (G): C 177.149 177.149 176.124 1.025 RESID 48 (G): CA 46.889 46.889 46.655 0.234 RESID 48 (G): H 8.715 8.715 8.512 0.203 RESID 49 (E): N 121.943 121.943 122.388 -0.445 RESID 49 (E): HA 4.090 4.090 4.172 -0.082 RESID 49 (E): C 179.886 179.886 178.927 0.959 RESID 49 (E): CA 59.183 59.183 58.782 0.401 RESID 49 (E): CB 30.690 30.690 29.599 1.091 RESID 49 (E): H 7.851 7.851 7.689 0.162 RESID 50 (I): N 121.748 121.748 120.065 1.683 RESID 50 (I): HA 3.760 3.760 3.699 0.061 RESID 50 (I): C 177.735 177.735 178.193 -0.458 RESID 50 (I): CA 66.118 66.118 65.457 0.661 RESID 50 (I): CB 38.112 38.112 38.005 0.107 RESID 50 (I): H 8.224 8.224 8.272 -0.048 RESID 51 (K): N 119.119 119.119 119.106 0.013 RESID 51 (K): HA 4.061 4.061 4.164 -0.103 RESID 51 (K): C 179.526 179.526 179.116 0.410 RESID 51 (K): CA 61.120 61.120 59.866 1.254 RESID 51 (K): CB 31.896 31.896 32.161 -0.265 RESID 51 (K): H 8.842 8.842 7.827 1.015 RESID 52 (K): N 120.252 120.252 119.477 0.775 RESID 52 (K): HA 4.194 4.194 4.102 0.092 RESID 52 (K): C 176.830 176.830 178.489 -1.659 RESID 52 (K): CA 58.750 58.750 59.372 -0.622 RESID 52 (K): CB 32.387 32.387 32.146 0.241 RESID 52 (K): H 8.208 8.208 7.706 0.502 RESID 53 (W): N 120.333 120.333 122.853 -2.520 RESID 53 (W): HA 4.189 4.189 4.314 -0.125 RESID 53 (W): C 180.266 180.266 178.057 2.209 RESID 53 (W): CA 62.719 62.719 61.072 1.647 RESID 53 (W): CB 28.154 28.154 29.338 -1.184 RESID 53 (W): H 8.132 8.132 7.712 0.420 RESID 54 (F): N 120.742 120.742 116.779 3.963 RESID 54 (F): HA 3.714 3.714 3.868 -0.154 RESID 54 (F): C 177.488 177.488 178.002 -0.514 RESID 54 (F): CA 63.893 63.893 61.882 2.011 RESID 54 (F): CB 39.402 39.402 38.538 0.864 RESID 54 (F): H 8.903 8.903 8.167 0.736 RESID 55 (S): N 113.136 113.136 115.511 -2.375 RESID 55 (S): HA 4.063 4.063 4.227 -0.164 RESID 55 (S): C 177.571 177.571 176.553 1.018 RESID 55 (S): CA 62.419 62.419 62.381 0.038 RESID 55 (S): CB 62.673 62.673 62.792 -0.119 RESID 55 (S): H 8.136 8.136 7.929 0.207 RESID 56 (D): N 122.871 122.871 122.180 0.691 RESID 56 (D): HA 4.298 4.298 4.466 -0.168 RESID 56 (D): C 178.085 178.085 178.377 -0.292 RESID 56 (D): CA 56.963 56.963 57.347 -0.384 RESID 56 (D): CB 39.721 39.721 40.425 -0.704 RESID 56 (D): H 9.091 9.091 8.071 1.020 RESID 57 (T): N 118.957 118.957 116.359 2.598 RESID 57 (T): HA 3.335 3.335 3.692 -0.357 RESID 57 (T): C 175.925 175.925 176.244 -0.319 RESID 57 (T): CA 67.064 67.064 65.974 1.090 RESID 57 (T): CB 67.387 67.387 67.790 -0.403 RESID 57 (T): H 7.926 7.926 7.996 -0.070 RESID 58 (R): N 120.980 120.980 121.097 -0.117 RESID 58 (R): HA 4.201 4.201 4.199 0.002 RESID 58 (R): C 179.536 179.536 178.331 1.205 RESID 58 (R): CA 59.976 59.976 57.629 2.347 RESID 58 (R): CB 31.394 31.394 29.595 1.799 RESID 58 (R): H 8.139 8.139 7.580 0.559 RESID 59 (Y): N 119.449 119.449 121.880 -2.431 RESID 59 (Y): HA 4.144 4.144 4.163 -0.019 RESID 59 (Y): C 178.075 178.075 177.802 0.273 RESID 59 (Y): CA 61.320 61.320 61.374 -0.055 RESID 59 (Y): CB 38.002 38.002 38.489 -0.487 RESID 59 (Y): H 8.004 8.004 8.020 -0.016 RESID 60 (N): N 118.169 118.169 116.803 1.366 RESID 60 (N): HA 4.354 4.354 4.572 -0.218 RESID 60 (N): C 177.005 177.005 176.750 0.255 RESID 60 (N): CA 55.160 55.160 54.924 0.236 RESID 60 (N): CB 38.292 38.292 38.156 0.136 RESID 60 (N): H 8.354 8.354 8.220 0.134 RESID 61 (Q): N 118.671 118.671 119.771 -1.100 RESID 61 (Q): HA 4.141 4.141 4.126 0.015 RESID 61 (Q): C 177.046 177.046 176.660 0.386 RESID 61 (Q): CA 57.217 57.217 58.148 -0.931 RESID 61 (Q): CB 28.466 28.466 29.251 -0.785 RESID 61 (Q): H 7.971 7.971 7.836 0.135 RESID 62 (R): N 119.140 119.140 114.968 4.172 RESID 62 (R): HA 4.189 4.189 4.471 -0.282 RESID 62 (R): C 176.655 176.655 176.295 0.360 RESID 62 (R): CA 57.462 57.462 55.644 1.818 RESID 62 (R): CB 29.896 29.896 31.478 -1.582 RESID 62 (R): H 7.690 7.690 7.579 0.111 RESID 63 (N): N 117.472 117.472 118.048 -0.576 RESID 63 (N): HA 4.734 4.734 4.727 0.007 RESID 63 (N): C 175.194 175.194 173.569 1.625 RESID 63 (N): CA 53.141 53.141 52.271 0.870 RESID 63 (N): CB 38.875 38.875 40.992 -2.117 RESID 63 (N): H 8.003 8.003 7.576 0.427 RESID 64 (S): N 115.768 115.768 117.852 -2.084 RESID 64 (S): HA 4.402 4.402 4.478 -0.076 RESID 64 (S): C 174.721 174.721 173.919 0.802 RESID 64 (S): CA 58.758 58.758 58.454 0.304 RESID 64 (S): CB 63.620 63.620 64.306 -0.686 RESID 64 (S): H 7.942 7.942 8.281 -0.339 RESID 65 (K): N 122.579 122.579 120.167 2.412 RESID 65 (K): HA 4.310 4.310 4.118 0.192 RESID 65 (K): C 176.665 176.665 175.324 1.341 RESID 65 (K): CA 56.366 56.366 56.895 -0.529 RESID 65 (K): CB 33.054 33.054 32.332 0.722 RESID 65 (K): H 8.319 8.319 8.058 0.261 RESID 66 (S): N 115.560 115.560 117.342 -1.782 RESID 66 (S): HA 4.425 4.425 4.611 -0.186 RESID 66 (S): CA 58.577 58.577 57.846 0.731 RESID 66 (S): CB 63.670 63.670 62.537 1.133 RESID 66 (S): H 8.184 8.184 8.365 -0.181 RESID 67 (N): HA 4.703 4.703 5.101 -0.398 RESID 67 (N): C 175.196 175.196 174.145 1.051 RESID 67 (N): CA 53.417 53.417 52.991 0.426 RESID 67 (N): CB 38.593 38.593 40.447 -1.854 RESID 68 (Q): N 120.106 120.106 120.543 -0.437 RESID 68 (Q): HA 4.303 4.303 4.634 -0.331 RESID 68 (Q): C 175.708 175.708 175.087 0.621 RESID 68 (Q): CA 56.172 56.172 55.057 1.115 RESID 68 (Q): CB 29.172 29.172 29.891 -0.719 RESID 68 (Q): H 8.283 8.283 8.589 -0.306 RESID 69 (C): N 119.599 119.599 121.743 -2.144 RESID 69 (C): HA 4.404 4.404 4.394 0.010 RESID 69 (C): C 174.412 174.412 174.748 -0.336 RESID 69 (C): CA 58.693 58.693 58.836 -0.143 RESID 69 (C): CB 27.610 27.610 27.396 0.214 RESID 69 (C): H 8.313 8.313 8.450 -0.137 RESID 70 (L): N 123.832 123.832 129.191 -5.359 RESID 70 (L): HA 4.267 4.267 4.325 -0.058 RESID 70 (L): C 176.645 176.645 175.969 0.676 RESID 70 (L): CA 55.283 55.283 55.192 0.091 RESID 70 (L): CB 42.259 42.259 42.524 -0.265 RESID 70 (L): H 8.201 8.201 8.442 -0.241 RESID 71 (H): N 119.423 119.423 126.775 -7.352 RESID 71 (H): HA 4.648 4.648 4.799 -0.151 RESID 71 (H): C 174.494 174.494 174.347 0.147 RESID 71 (H): CA 55.424 55.424 55.509 -0.085 RESID 71 (H): CB 29.687 29.687 30.266 -0.579 RESID 71 (H): H 8.308 8.308 8.623 -0.315 RESID 72 (L): N 122.990 122.990 128.413 -5.423 RESID 72 (L): HA 4.333 4.333 4.515 -0.182 RESID 72 (L): C 176.645 176.645 175.893 0.752 RESID 72 (L): CA 54.981 54.981 54.485 0.496 RESID 72 (L): CB 42.181 42.181 42.148 0.034 RESID 72 (L): H 8.146 8.146 8.443 -0.297 RESID 73 (N): HA 4.733 4.733 4.746 -0.013 RESID 73 (N): C 173.774 173.774 173.994 -0.220 RESID 73 (N): CA 53.033 53.033 52.619 0.414 RESID 73 (N): CB 38.928 38.928 40.005 -1.077 RESID 73 (N): H 8.428 8.428 8.565 -0.137 N HA C CA CB H RESID 5 (D): -1.705 0.009 0.173 0.371 -0.539 0.180 RESID 6 (S): 1.265 0.077 1.249 -0.061 -0.057 -0.411 RESID 7 (F): -2.014 -0.188 1.029 0.627 -0.719 -0.228 RESID 8 (G): -6.016 ----- 0.019 1.410 ----- -0.009 RESID 9 (I): -5.742 0.362 0.634 0.097 1.251 -0.504 RESID 10 (R): 3.802 0.500 0.697 -0.868 3.259 0.139 RESID 11 (A): 2.127 -0.015 0.140 0.506 0.019 0.964 RESID 12 (K): -5.369 0.109 1.326 -0.211 1.064 -0.450 RESID 13 (K): -0.947 -0.244 0.776 1.402 0.709 0.449 RESID 14 (T): -3.416 -0.105 -0.228 -0.509 -0.039 -0.061 RESID 15 (K): 0.111 -0.065 0.444 0.239 0.216 0.050 RESID 16 (E): -0.370 -0.054 0.718 0.652 -0.163 0.654 RESID 17 (Q): -0.163 -0.012 -0.596 -0.061 -0.140 0.277 RESID 18 (L): -2.684 0.084 -0.525 -0.640 0.224 -0.144 RESID 19 (A): -0.356 0.113 0.203 -0.136 -0.019 0.432 RESID 20 (E): -2.280 -0.039 0.299 -0.718 -0.465 -0.429 RESID 21 (L): 0.051 -0.263 -1.334 0.756 -2.760 -0.414 RESID 22 (K): -2.567 -0.240 -0.427 0.588 -0.164 0.285 RESID 23 (V): -2.155 -0.066 -0.015 0.034 0.662 -0.168 RESID 24 (S): -1.544 -0.083 0.337 0.776 -0.120 -0.537 RESID 25 (Y): -2.203 -0.704 -0.101 0.498 -0.081 0.907 RESID 26 (L): -0.238 0.044 0.325 0.013 -0.020 0.153 RESID 27 (K): 1.940 -0.084 0.903 0.754 -1.011 -0.243 RESID 28 (N): -1.029 -0.363 -0.760 1.121 -0.581 0.058 RESID 29 (Q): 2.425 -0.265 -1.039 -0.559 -0.398 0.088 RESID 30 (F): 0.706 0.043 ----- -1.305 0.389 0.303 RESID 31 (P): ----- -0.215 1.552 0.298 -1.426 ----- RESID 32 (H): -0.525 -0.073 1.091 -2.589 0.953 -0.039 RESID 33 (D): 7.274 -0.474 0.050 2.818 -1.997 0.343 RESID 34 (S): -3.210 -0.040 0.376 -1.977 -1.145 0.852 RESID 35 (E): 4.558 0.805 -0.756 -2.234 -0.845 -1.114 RESID 36 (I): 1.757 -0.207 -0.530 0.606 -1.914 0.465 RESID 37 (I): -1.165 0.368 0.152 -0.852 0.247 0.051 RESID 38 (R): 2.312 -0.123 0.520 1.477 1.087 0.109 RESID 39 (L): -2.607 0.094 2.149 -0.335 1.704 0.543 RESID 40 (M): 8.932 -0.249 -0.018 1.080 1.564 0.942 RESID 41 (K): 0.748 -0.044 0.141 0.463 -0.243 0.224 RESID 42 (I): -3.259 0.113 -0.603 -0.482 1.034 -0.105 RESID 43 (T): -3.603 0.424 0.511 -1.205 2.365 0.010 RESID 44 (G): 1.762 ----- -0.463 0.959 ----- 0.228 RESID 45 (L): -0.553 -0.110 -0.472 -0.713 0.651 0.054 RESID 46 (T): 3.391 -0.297 -0.237 1.098 0.216 0.580 RESID 47 (K): -2.378 -0.279 0.269 0.408 0.125 0.338 RESID 48 (G): -1.558 ----- 1.025 0.234 ----- 0.203 RESID 49 (E): -0.445 -0.082 0.959 0.401 1.091 0.162 RESID 50 (I): 1.683 0.061 -0.458 0.661 0.107 -0.048 RESID 51 (K): 0.013 -0.103 0.410 1.254 -0.265 1.015 RESID 52 (K): 0.775 0.092 -1.659 -0.622 0.241 0.502 RESID 53 (W): -2.520 -0.125 2.209 1.647 -1.184 0.420 RESID 54 (F): 3.963 -0.154 -0.514 2.011 0.864 0.736 RESID 55 (S): -2.375 -0.164 1.018 0.038 -0.119 0.207 RESID 56 (D): 0.691 -0.168 -0.292 -0.384 -0.704 1.020 RESID 57 (T): 2.598 -0.357 -0.319 1.090 -0.403 -0.070 RESID 58 (R): -0.117 0.002 1.205 2.347 1.799 0.559 RESID 59 (Y): -2.431 -0.019 0.273 -0.055 -0.487 -0.016 RESID 60 (N): 1.366 -0.218 0.255 0.236 0.136 0.134 RESID 61 (Q): -1.100 0.015 0.386 -0.931 -0.785 0.135 RESID 62 (R): 4.172 -0.282 0.360 1.818 -1.582 0.111 RESID 63 (N): -0.576 0.007 1.625 0.870 -2.117 0.427 RESID 64 (S): -2.084 -0.076 0.802 0.304 -0.686 -0.339 RESID 65 (K): 2.412 0.192 1.341 -0.529 0.722 0.261 RESID 66 (S): -1.782 -0.186 ----- 0.731 1.133 -0.181 RESID 67 (N): ----- -0.398 1.051 0.426 -1.854 ----- RESID 68 (Q): -0.437 -0.331 0.621 1.115 -0.719 -0.306 RESID 69 (C): -2.144 0.010 -0.336 -0.143 0.214 -0.137 RESID 70 (L): -5.359 -0.058 0.676 0.091 -0.265 -0.241 RESID 71 (H): -7.352 -0.151 0.147 -0.085 -0.579 -0.315 RESID 72 (L): -5.423 -0.182 0.752 0.496 0.034 -0.297 RESID 73 (N): ----- -0.013 -0.220 0.414 -1.077 -0.137 DATA CS_STAT_INFO N RMS: 3.025 ppm Count: 66 Average Difference: 0.500 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 67 Average Difference: 0.067 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.804 ppm Count: 68 Average Difference: -0.283 +/- 0.758 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 70 Average Difference: -0.244 +/- 0.975 ppm DATA CS_STAT_INFO CB RMS: 1.060 ppm Count: 67 Average Difference: 0.039 +/- 1.067 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 67 Average Difference: -0.129 +/- 0.419 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.608 -0.224 RESID 4 (P): C 176.388 176.388 176.144 0.244 RESID 4 (P): CA 63.097 63.097 61.891 1.206 RESID 4 (P): CB 32.056 32.056 32.432 -0.376 RESID 5 (D): N 120.482 120.482 120.825 -0.343 RESID 5 (D): HA 4.544 4.544 4.690 -0.146 RESID 5 (D): C 176.336 176.336 176.339 -0.003 RESID 5 (D): CA 54.322 54.322 54.324 -0.002 RESID 5 (D): CB 41.006 41.006 41.022 -0.016 RESID 5 (D): H 8.415 8.415 8.322 0.093 RESID 6 (S): N 115.481 115.481 118.850 -3.369 RESID 6 (S): HA 4.326 4.326 4.126 0.200 RESID 6 (S): C 174.494 174.494 174.019 0.475 RESID 6 (S): CA 58.559 58.559 59.431 -0.872 RESID 6 (S): CB 63.461 63.461 63.711 -0.250 RESID 6 (S): H 8.146 8.146 8.683 -0.537 RESID 7 (F): N 121.475 121.475 120.371 1.104 RESID 7 (F): HA 4.559 4.559 4.626 -0.067 RESID 7 (F): C 176.285 176.285 174.975 1.310 RESID 7 (F): CA 58.227 58.227 57.955 0.273 RESID 7 (F): CB 39.213 39.213 41.054 -1.841 RESID 7 (F): H 8.236 8.236 7.790 0.446 RESID 8 (G): N 109.715 109.715 112.406 -2.691 RESID 8 (G): C 174.124 174.124 174.067 0.057 RESID 8 (G): CA 45.366 45.366 45.226 0.140 RESID 8 (G): H 8.256 8.256 8.508 -0.252 RESID 9 (I): N 120.361 120.361 121.671 -1.310 RESID 9 (I): HA 4.112 4.112 4.329 -0.217 RESID 9 (I): C 176.429 176.429 175.956 0.473 RESID 9 (I): CA 61.453 61.453 61.283 0.170 RESID 9 (I): CB 38.386 38.386 37.739 0.647 RESID 9 (I): H 7.975 7.975 8.225 -0.250 RESID 10 (R): N 124.698 124.698 128.234 -3.536 RESID 10 (R): HA 4.326 4.326 4.555 -0.229 RESID 10 (R): C 175.925 175.925 175.915 0.010 RESID 10 (R): CA 55.824 55.824 55.884 -0.060 RESID 10 (R): CB 30.482 30.482 31.019 -0.537 RESID 10 (R): H 8.407 8.407 8.697 -0.290 RESID 11 (A): N 124.966 124.966 120.713 4.253 RESID 11 (A): HA 4.273 4.273 4.082 0.191 RESID 11 (A): C 177.715 177.715 177.315 0.400 RESID 11 (A): CA 52.525 52.525 52.804 -0.279 RESID 11 (A): CB 19.094 19.094 17.717 1.377 RESID 11 (A): H 8.257 8.257 8.197 0.059 RESID 12 (K): N 120.850 120.850 117.991 2.859 RESID 12 (K): HA 4.325 4.325 4.141 0.184 RESID 12 (K): C 176.655 176.655 176.899 -0.244 RESID 12 (K): CA 56.114 56.114 56.064 0.050 RESID 12 (K): CB 32.985 32.985 32.810 0.175 RESID 12 (K): H 8.217 8.217 8.145 0.072 RESID 13 (K): N 122.258 122.258 120.746 1.512 RESID 13 (K): HA 4.608 4.608 4.329 0.279 RESID 13 (K): C 177.005 177.005 177.089 -0.084 RESID 13 (K): CA 55.875 55.875 56.952 -1.077 RESID 13 (K): CB 33.731 33.731 31.392 2.339 RESID 13 (K): H 8.317 8.317 7.610 0.707 RESID 14 (T): N 113.409 113.409 118.352 -4.943 RESID 14 (T): HA 4.387 4.387 4.469 -0.082 RESID 14 (T): C 175.215 175.215 175.468 -0.253 RESID 14 (T): CA 61.057 61.057 61.025 0.032 RESID 14 (T): CB 70.754 70.754 70.926 -0.172 RESID 14 (T): H 8.747 8.747 8.809 -0.062 RESID 15 (K): N 120.711 120.711 120.608 0.103 RESID 15 (K): HA 3.963 3.963 3.943 0.020 RESID 15 (K): C 178.898 178.898 178.843 0.055 RESID 15 (K): CA 59.587 59.587 60.706 -1.119 RESID 15 (K): CB 32.016 32.016 32.125 -0.109 RESID 15 (K): H 8.804 8.804 8.667 0.137 RESID 16 (E): N 119.447 119.447 117.637 1.810 RESID 16 (E): HA 4.043 4.043 4.027 0.016 RESID 16 (E): C 179.536 179.536 178.984 0.552 RESID 16 (E): CA 60.111 60.111 58.989 1.122 RESID 16 (E): CB 28.697 28.697 28.826 -0.129 RESID 16 (E): H 8.715 8.715 8.386 0.329 RESID 17 (Q): N 119.610 119.610 119.055 0.555 RESID 17 (Q): HA 3.861 3.861 3.979 -0.118 RESID 17 (Q): C 177.725 177.725 178.429 -0.704 RESID 17 (Q): CA 58.885 58.885 58.772 0.113 RESID 17 (Q): CB 28.701 28.701 28.833 -0.132 RESID 17 (Q): H 7.811 7.811 7.408 0.403 RESID 18 (L): N 116.893 116.893 119.652 -2.759 RESID 18 (L): HA 3.584 3.584 3.582 0.002 RESID 18 (L): C 178.250 178.250 178.707 -0.457 RESID 18 (L): CA 57.228 57.228 57.312 -0.084 RESID 18 (L): CB 41.663 41.663 41.356 0.306 RESID 18 (L): H 8.190 8.190 8.351 -0.161 RESID 19 (A): N 120.561 120.561 121.920 -1.359 RESID 19 (A): HA 3.987 3.987 3.932 0.055 RESID 19 (A): C 180.071 180.071 179.731 0.340 RESID 19 (A): CA 55.131 55.131 55.392 -0.262 RESID 19 (A): CB 17.921 17.921 17.908 0.013 RESID 19 (A): H 8.013 8.013 7.924 0.089 RESID 20 (E): N 115.648 115.648 118.449 -2.801 RESID 20 (E): HA 4.037 4.037 4.037 0.000 RESID 20 (E): C 179.526 179.526 179.210 0.316 RESID 20 (E): CA 57.944 57.944 58.853 -0.909 RESID 20 (E): CB 28.860 28.860 29.310 -0.450 RESID 20 (E): H 7.165 7.165 7.557 -0.392 RESID 21 (L): N 120.140 120.140 120.053 0.087 RESID 21 (L): HA 3.558 3.558 3.787 -0.229 RESID 21 (L): C 177.344 177.344 178.842 -1.498 RESID 21 (L): CA 57.911 57.911 57.438 0.472 RESID 21 (L): CB 37.832 37.832 40.679 -2.847 RESID 21 (L): H 7.428 7.428 7.917 -0.489 RESID 22 (K): N 117.352 117.352 119.384 -2.032 RESID 22 (K): HA 3.976 3.976 4.305 -0.329 RESID 22 (K): C 178.805 178.805 179.280 -0.475 RESID 22 (K): CA 60.282 60.282 59.651 0.631 RESID 22 (K): CB 32.174 32.174 32.399 -0.225 RESID 22 (K): H 8.021 8.021 7.794 0.227 RESID 23 (V): N 117.470 117.470 120.034 -2.564 RESID 23 (V): HA 3.697 3.697 3.755 -0.058 RESID 23 (V): C 178.291 178.291 178.146 0.145 RESID 23 (V): CA 66.421 66.421 66.479 -0.058 RESID 23 (V): CB 31.710 31.710 30.971 0.739 RESID 23 (V): H 7.618 7.618 7.740 -0.122 RESID 24 (S): N 113.371 113.371 114.778 -1.407 RESID 24 (S): HA 4.247 4.247 4.282 -0.035 RESID 24 (S): C 177.015 177.015 176.760 0.255 RESID 24 (S): CA 61.550 61.550 61.556 -0.006 RESID 24 (S): CB 62.987 62.987 63.049 -0.062 RESID 24 (S): H 7.340 7.340 7.808 -0.468 RESID 25 (Y): N 120.532 120.532 123.014 -2.482 RESID 25 (Y): HA 4.252 4.252 5.012 -0.760 RESID 25 (Y): C 176.470 176.470 177.008 -0.538 RESID 25 (Y): CA 61.795 61.795 61.197 0.598 RESID 25 (Y): CB 38.611 38.611 38.715 -0.104 RESID 25 (Y): H 8.888 8.888 8.001 0.887 RESID 26 (L): N 115.079 115.079 117.744 -2.665 RESID 26 (L): HA 4.035 4.035 3.965 0.070 RESID 26 (L): C 179.021 179.021 178.401 0.620 RESID 26 (L): CA 56.850 56.850 56.826 0.024 RESID 26 (L): CB 41.983 41.983 41.973 0.010 RESID 26 (L): H 7.953 7.953 8.064 -0.111 RESID 27 (K): N 119.058 119.058 117.882 1.176 RESID 27 (K): HA 4.169 4.169 4.299 -0.130 RESID 27 (K): C 177.375 177.375 176.902 0.473 RESID 27 (K): CA 58.501 58.501 57.508 0.993 RESID 27 (K): CB 32.633 32.633 33.608 -0.975 RESID 27 (K): H 7.503 7.503 7.742 -0.239 RESID 28 (N): N 116.296 116.296 118.989 -2.693 RESID 28 (N): HA 4.520 4.520 4.961 -0.441 RESID 28 (N): C 174.134 174.134 174.921 -0.787 RESID 28 (N): CA 53.705 53.705 52.359 1.346 RESID 28 (N): CB 39.366 39.366 39.690 -0.324 RESID 28 (N): H 8.163 8.163 8.396 -0.233 RESID 29 (Q): N 123.819 123.819 121.675 2.144 RESID 29 (Q): HA 3.850 3.850 4.109 -0.259 RESID 29 (Q): C 173.785 173.785 174.395 -0.610 RESID 29 (Q): CA 57.602 57.602 57.961 -0.359 RESID 29 (Q): CB 28.230 28.230 28.978 -0.748 RESID 29 (Q): H 8.560 8.560 8.517 0.043 RESID 30 (F): N 116.997 116.997 115.846 1.151 RESID 30 (F): HA 4.742 4.742 4.711 0.031 RESID 30 (F): CA 53.470 53.470 54.882 -1.412 RESID 30 (F): CB 39.136 39.136 39.448 -0.312 RESID 30 (F): H 8.014 8.014 7.669 0.345 RESID 31 (P): HA 3.979 3.979 4.447 -0.468 RESID 31 (P): C 177.285 177.285 176.388 0.897 RESID 31 (P): CA 62.264 62.264 62.191 0.073 RESID 31 (P): CB 30.777 30.777 32.554 -1.777 RESID 32 (H): N 120.779 120.779 120.835 -0.056 RESID 32 (H): HA 4.575 4.575 4.450 0.125 RESID 32 (H): C 176.601 176.601 175.984 0.617 RESID 32 (H): CA 55.416 55.416 58.899 -3.483 RESID 32 (H): CB 31.396 31.396 30.641 0.755 RESID 32 (H): H 8.401 8.401 8.798 -0.397 RESID 33 (D): N 124.390 124.390 115.289 9.101 RESID 33 (D): HA 4.276 4.276 4.694 -0.417 RESID 33 (D): C 178.064 178.064 177.939 0.125 RESID 33 (D): CA 58.486 58.486 55.698 2.788 RESID 33 (D): CB 40.451 40.451 40.779 -0.328 RESID 33 (D): H 8.691 8.691 8.199 0.492 RESID 34 (S): N 114.256 114.256 118.151 -3.895 RESID 34 (S): HA 4.109 4.109 4.166 -0.057 RESID 34 (S): C 176.645 176.645 176.165 0.480 RESID 34 (S): CA 60.282 60.282 62.211 -1.929 RESID 34 (S): CB 61.931 61.931 62.693 -0.762 RESID 34 (S): H 9.494 9.494 8.543 0.951 RESID 35 (E): N 126.075 126.075 122.067 4.008 RESID 35 (E): HA 4.903 4.903 4.172 0.731 RESID 35 (E): C 177.715 177.715 178.679 -0.964 RESID 35 (E): CA 56.884 56.884 59.225 -2.341 RESID 35 (E): CB 28.521 28.521 29.702 -1.181 RESID 35 (E): H 7.493 7.493 8.532 -1.039 RESID 36 (I): N 120.906 120.906 119.827 1.079 RESID 36 (I): HA 3.603 3.603 3.729 -0.126 RESID 36 (I): C 177.725 177.725 178.155 -0.430 RESID 36 (I): CA 64.945 64.945 64.604 0.341 RESID 36 (I): CB 35.873 35.873 37.789 -1.916 RESID 36 (I): H 7.697 7.697 7.882 -0.185 RESID 37 (I): N 119.451 119.451 119.362 0.089 RESID 37 (I): HA 3.959 3.959 3.758 0.201 RESID 37 (I): C 178.085 178.085 178.267 -0.182 RESID 37 (I): CA 64.734 64.734 64.809 -0.075 RESID 37 (I): CB 37.781 37.781 37.436 0.345 RESID 37 (I): H 8.229 8.229 8.052 0.177 RESID 38 (R): N 122.344 122.344 120.815 1.529 RESID 38 (R): HA 3.968 3.968 4.000 -0.032 RESID 38 (R): C 179.165 179.165 178.700 0.465 RESID 38 (R): CA 59.921 59.921 59.828 0.093 RESID 38 (R): CB 30.663 30.663 30.149 0.514 RESID 38 (R): H 7.664 7.664 7.802 -0.138 RESID 39 (L): N 117.479 117.479 119.125 -1.646 RESID 39 (L): HA 4.026 4.026 3.958 0.068 RESID 39 (L): C 181.316 181.316 179.098 2.218 RESID 39 (L): CA 57.580 57.580 57.805 -0.225 RESID 39 (L): CB 43.384 43.384 41.858 1.526 RESID 39 (L): H 8.629 8.629 7.862 0.767 RESID 40 (M): N 126.468 126.468 118.221 8.247 RESID 40 (M): HA 3.957 3.957 4.047 -0.090 RESID 40 (M): C 178.466 178.466 178.926 -0.460 RESID 40 (M): CA 60.109 60.109 59.510 0.599 RESID 40 (M): CB 34.065 34.065 32.777 1.288 RESID 40 (M): H 9.112 9.112 8.315 0.797 RESID 41 (K): N 119.282 119.282 116.572 2.710 RESID 41 (K): HA 4.040 4.040 4.238 -0.198 RESID 41 (K): C 178.805 178.805 177.944 0.861 RESID 41 (K): CA 59.215 59.215 58.306 0.909 RESID 41 (K): CB 32.127 32.127 32.492 -0.365 RESID 41 (K): H 7.721 7.721 7.539 0.182 RESID 42 (I): N 114.582 114.582 120.401 -5.819 RESID 42 (I): HA 4.150 4.150 4.050 0.100 RESID 42 (I): C 177.365 177.365 178.150 -0.785 RESID 42 (I): CA 62.717 62.717 63.241 -0.524 RESID 42 (I): CB 38.830 38.830 37.735 1.095 RESID 42 (I): H 7.804 7.804 7.804 -0.000 RESID 43 (T): N 107.511 107.511 112.695 -5.184 RESID 43 (T): HA 4.536 4.536 4.131 0.405 RESID 43 (T): C 176.120 176.120 175.890 0.230 RESID 43 (T): CA 63.136 63.136 64.532 -1.396 RESID 43 (T): CB 72.060 72.060 69.589 2.471 RESID 43 (T): H 8.313 8.313 8.275 0.038 RESID 44 (G): N 111.235 111.235 109.577 1.658 RESID 44 (G): C 174.134 174.134 174.549 -0.415 RESID 44 (G): CA 45.805 45.805 44.710 1.095 RESID 44 (G): H 8.055 8.055 7.726 0.329 RESID 45 (L): N 120.586 120.586 119.445 1.141 RESID 45 (L): HA 4.505 4.505 4.635 -0.130 RESID 45 (L): C 176.634 176.634 175.826 0.808 RESID 45 (L): CA 53.757 53.757 53.133 0.624 RESID 45 (L): CB 43.306 43.306 44.178 -0.872 RESID 45 (L): H 7.708 7.708 7.436 0.272 RESID 46 (T): N 109.308 109.308 109.226 0.082 RESID 46 (T): HA 4.325 4.325 4.593 -0.268 RESID 46 (T): C 175.215 175.215 175.140 0.075 RESID 46 (T): CA 60.914 60.914 60.187 0.727 RESID 46 (T): CB 71.237 71.237 70.859 0.378 RESID 46 (T): H 8.570 8.570 7.828 0.742 RESID 47 (K): N 121.342 121.342 121.680 -0.338 RESID 47 (K): HA 3.685 3.685 4.071 -0.386 RESID 47 (K): C 178.805 178.805 178.886 -0.081 RESID 47 (K): CA 60.792 60.792 60.176 0.616 RESID 47 (K): CB 32.334 32.334 32.127 0.207 RESID 47 (K): H 8.797 8.797 8.684 0.113 RESID 48 (G): N 104.143 104.143 105.736 -1.593 RESID 48 (G): C 177.149 177.149 176.802 0.347 RESID 48 (G): CA 46.889 46.889 46.938 -0.049 RESID 48 (G): H 8.715 8.715 8.602 0.113 RESID 49 (E): N 121.943 121.943 122.078 -0.135 RESID 49 (E): HA 4.090 4.090 4.103 -0.013 RESID 49 (E): C 179.886 179.886 179.214 0.672 RESID 49 (E): CA 59.183 59.183 59.277 -0.094 RESID 49 (E): CB 30.690 30.690 29.429 1.261 RESID 49 (E): H 7.851 7.851 7.594 0.257 RESID 50 (I): N 121.748 121.748 120.642 1.106 RESID 50 (I): HA 3.760 3.760 3.831 -0.071 RESID 50 (I): C 177.735 177.735 178.262 -0.527 RESID 50 (I): CA 66.118 66.118 65.378 0.740 RESID 50 (I): CB 38.112 38.112 37.853 0.258 RESID 50 (I): H 8.224 8.224 7.540 0.684 RESID 51 (K): N 119.119 119.119 119.245 -0.126 RESID 51 (K): HA 4.061 4.061 4.051 0.010 RESID 51 (K): C 179.526 179.526 179.334 0.192 RESID 51 (K): CA 61.120 61.120 59.438 1.682 RESID 51 (K): CB 31.896 31.896 31.889 0.007 RESID 51 (K): H 8.842 8.842 8.447 0.395 RESID 52 (K): N 120.252 120.252 119.527 0.725 RESID 52 (K): HA 4.194 4.194 4.172 0.022 RESID 52 (K): C 176.830 176.830 178.599 -1.769 RESID 52 (K): CA 58.750 58.750 58.985 -0.235 RESID 52 (K): CB 32.387 32.387 32.373 0.014 RESID 52 (K): H 8.208 8.208 7.754 0.454 RESID 53 (W): N 120.333 120.333 122.622 -2.289 RESID 53 (W): HA 4.189 4.189 4.238 -0.049 RESID 53 (W): C 180.266 180.266 177.956 2.310 RESID 53 (W): CA 62.719 62.719 61.832 0.887 RESID 53 (W): CB 28.154 28.154 29.361 -1.207 RESID 53 (W): H 8.132 8.132 7.911 0.221 RESID 54 (F): N 120.742 120.742 116.339 4.403 RESID 54 (F): HA 3.714 3.714 3.830 -0.116 RESID 54 (F): C 177.488 177.488 178.133 -0.645 RESID 54 (F): CA 63.893 63.893 62.114 1.779 RESID 54 (F): CB 39.402 39.402 38.699 0.703 RESID 54 (F): H 8.903 8.903 8.361 0.542 RESID 55 (S): N 113.136 113.136 116.350 -3.214 RESID 55 (S): HA 4.063 4.063 4.179 -0.116 RESID 55 (S): C 177.571 177.571 176.507 1.064 RESID 55 (S): CA 62.419 62.419 62.001 0.418 RESID 55 (S): CB 62.673 62.673 63.040 -0.367 RESID 55 (S): H 8.136 8.136 7.631 0.505 RESID 56 (D): N 122.871 122.871 121.741 1.130 RESID 56 (D): HA 4.298 4.298 4.428 -0.130 RESID 56 (D): C 178.085 178.085 178.444 -0.359 RESID 56 (D): CA 56.963 56.963 57.335 -0.372 RESID 56 (D): CB 39.721 39.721 40.739 -1.018 RESID 56 (D): H 9.091 9.091 8.051 1.040 RESID 57 (T): N 118.957 118.957 115.911 3.046 RESID 57 (T): HA 3.335 3.335 3.738 -0.403 RESID 57 (T): C 175.925 175.925 175.848 0.077 RESID 57 (T): CA 67.064 67.064 65.630 1.434 RESID 57 (T): CB 67.387 67.387 67.616 -0.229 RESID 57 (T): H 7.926 7.926 7.971 -0.045 RESID 58 (R): N 120.980 120.980 122.858 -1.878 RESID 58 (R): HA 4.201 4.201 4.292 -0.091 RESID 58 (R): C 179.536 179.536 178.477 1.059 RESID 58 (R): CA 59.976 59.976 58.385 1.591 RESID 58 (R): CB 31.394 31.394 29.628 1.766 RESID 58 (R): H 8.139 8.139 7.498 0.641 RESID 59 (Y): N 119.449 119.449 120.427 -0.978 RESID 59 (Y): HA 4.144 4.144 4.221 -0.077 RESID 59 (Y): C 178.075 178.075 177.262 0.813 RESID 59 (Y): CA 61.320 61.320 61.297 0.023 RESID 59 (Y): CB 38.002 38.002 38.386 -0.384 RESID 59 (Y): H 8.004 8.004 7.966 0.038 RESID 60 (N): N 118.169 118.169 116.467 1.702 RESID 60 (N): HA 4.354 4.354 4.404 -0.050 RESID 60 (N): C 177.005 177.005 177.505 -0.500 RESID 60 (N): CA 55.160 55.160 55.221 -0.061 RESID 60 (N): CB 38.292 38.292 38.263 0.029 RESID 60 (N): H 8.354 8.354 7.929 0.425 RESID 61 (Q): N 118.671 118.671 120.051 -1.380 RESID 61 (Q): HA 4.141 4.141 4.104 0.037 RESID 61 (Q): C 177.046 177.046 176.900 0.146 RESID 61 (Q): CA 57.217 57.217 58.065 -0.848 RESID 61 (Q): CB 28.466 28.466 28.937 -0.471 RESID 61 (Q): H 7.971 7.971 7.942 0.029 RESID 62 (R): N 119.140 119.140 115.449 3.691 RESID 62 (R): HA 4.189 4.189 4.395 -0.206 RESID 62 (R): C 176.655 176.655 176.011 0.644 RESID 62 (R): CA 57.462 57.462 55.435 2.027 RESID 62 (R): CB 29.896 29.896 30.193 -0.297 RESID 62 (R): H 7.690 7.690 7.488 0.202 RESID 63 (N): N 117.472 117.472 119.403 -1.931 RESID 63 (N): HA 4.734 4.734 4.523 0.211 RESID 63 (N): C 175.194 175.194 174.871 0.323 RESID 63 (N): CA 53.141 53.141 52.752 0.389 RESID 63 (N): CB 38.875 38.875 39.488 -0.613 RESID 63 (N): H 8.003 8.003 7.410 0.593 RESID 64 (S): N 115.768 115.768 119.481 -3.713 RESID 64 (S): HA 4.402 4.402 4.378 0.024 RESID 64 (S): C 174.721 174.721 174.393 0.328 RESID 64 (S): CA 58.758 58.758 59.038 -0.280 RESID 64 (S): CB 63.620 63.620 63.261 0.359 RESID 64 (S): H 7.942 7.942 8.396 -0.454 RESID 65 (K): N 122.579 122.579 125.118 -2.539 RESID 65 (K): HA 4.310 4.310 4.131 0.179 RESID 65 (K): C 176.665 176.665 174.453 2.212 RESID 65 (K): CA 56.366 56.366 56.981 -0.615 RESID 65 (K): CB 33.054 33.054 31.998 1.056 RESID 65 (K): H 8.319 8.319 8.592 -0.273 RESID 66 (S): N 115.560 115.560 117.973 -2.413 RESID 66 (S): HA 4.425 4.425 4.518 -0.093 RESID 66 (S): CA 58.577 58.577 57.904 0.673 RESID 66 (S): CB 63.670 63.670 65.097 -1.427 RESID 66 (S): H 8.184 8.184 8.125 0.059 RESID 67 (N): HA 4.703 4.703 4.723 -0.020 RESID 67 (N): C 175.196 175.196 175.274 -0.078 RESID 67 (N): CA 53.417 53.417 52.874 0.542 RESID 67 (N): CB 38.593 38.593 37.179 1.414 RESID 68 (Q): N 120.106 120.106 121.334 -1.228 RESID 68 (Q): HA 4.303 4.303 4.498 -0.195 RESID 68 (Q): C 175.708 175.708 176.156 -0.448 RESID 68 (Q): CA 56.172 56.172 54.436 1.736 RESID 68 (Q): CB 29.172 29.172 29.704 -0.532 RESID 68 (Q): H 8.283 8.283 8.204 0.079 RESID 69 (C): N 119.599 119.599 124.126 -4.527 RESID 69 (C): HA 4.404 4.404 4.559 -0.155 RESID 69 (C): C 174.412 174.412 174.482 -0.070 RESID 69 (C): CA 58.693 58.693 57.989 0.705 RESID 69 (C): CB 27.610 27.610 26.297 1.313 RESID 69 (C): H 8.313 8.313 8.678 -0.365 RESID 70 (L): N 123.832 123.832 129.510 -5.678 RESID 70 (L): HA 4.267 4.267 4.436 -0.169 RESID 70 (L): C 176.645 176.645 176.405 0.240 RESID 70 (L): CA 55.283 55.283 54.243 1.040 RESID 70 (L): CB 42.259 42.259 41.541 0.718 RESID 70 (L): H 8.201 8.201 8.309 -0.108 RESID 71 (H): N 119.423 119.423 126.180 -6.757 RESID 71 (H): HA 4.648 4.648 4.557 0.091 RESID 71 (H): C 174.494 174.494 174.829 -0.335 RESID 71 (H): CA 55.424 55.424 55.908 -0.484 RESID 71 (H): CB 29.687 29.687 28.934 0.753 RESID 71 (H): H 8.308 8.308 8.706 -0.398 RESID 72 (L): N 122.990 122.990 124.387 -1.397 RESID 72 (L): HA 4.333 4.333 4.644 -0.311 RESID 72 (L): C 176.645 176.645 175.868 0.777 RESID 72 (L): CA 54.981 54.981 54.537 0.444 RESID 72 (L): CB 42.181 42.181 42.425 -0.244 RESID 72 (L): H 8.146 8.146 7.681 0.465 RESID 73 (N): HA 4.733 4.733 4.786 -0.053 RESID 73 (N): C 173.774 173.774 173.485 0.289 RESID 73 (N): CA 53.033 53.033 53.237 -0.204 RESID 73 (N): CB 38.928 38.928 39.052 -0.124 RESID 73 (N): H 8.428 8.428 8.669 -0.241 N HA C CA CB H RESID 5 (D): -0.343 -0.146 -0.003 -0.002 -0.016 0.093 RESID 6 (S): -3.369 0.200 0.475 -0.872 -0.250 -0.537 RESID 7 (F): 1.104 -0.067 1.310 0.273 -1.841 0.446 RESID 8 (G): -2.691 ----- 0.057 0.140 ----- -0.252 RESID 9 (I): -1.310 -0.217 0.473 0.170 0.647 -0.250 RESID 10 (R): -3.536 -0.229 0.010 -0.060 -0.537 -0.290 RESID 11 (A): 4.253 0.191 0.400 -0.279 1.377 0.059 RESID 12 (K): 2.859 0.184 -0.244 0.050 0.175 0.072 RESID 13 (K): 1.512 0.279 -0.084 -1.077 2.339 0.707 RESID 14 (T): -4.943 -0.082 -0.253 0.032 -0.172 -0.062 RESID 15 (K): 0.103 0.020 0.055 -1.119 -0.109 0.137 RESID 16 (E): 1.810 0.016 0.552 1.122 -0.129 0.329 RESID 17 (Q): 0.555 -0.118 -0.704 0.113 -0.132 0.403 RESID 18 (L): -2.759 0.002 -0.457 -0.084 0.306 -0.161 RESID 19 (A): -1.359 0.055 0.340 -0.262 0.013 0.089 RESID 20 (E): -2.801 0.000 0.316 -0.909 -0.450 -0.392 RESID 21 (L): 0.087 -0.229 -1.498 0.472 -2.847 -0.489 RESID 22 (K): -2.032 -0.329 -0.475 0.631 -0.225 0.227 RESID 23 (V): -2.564 -0.058 0.145 -0.058 0.739 -0.122 RESID 24 (S): -1.407 -0.035 0.255 -0.006 -0.062 -0.468 RESID 25 (Y): -2.482 -0.760 -0.538 0.598 -0.104 0.887 RESID 26 (L): -2.665 0.070 0.620 0.024 0.010 -0.111 RESID 27 (K): 1.176 -0.130 0.473 0.993 -0.975 -0.239 RESID 28 (N): -2.693 -0.441 -0.787 1.346 -0.324 -0.233 RESID 29 (Q): 2.144 -0.259 -0.610 -0.359 -0.748 0.043 RESID 30 (F): 1.151 0.031 ----- -1.412 -0.312 0.345 RESID 31 (P): ----- -0.468 0.897 0.073 -1.777 ----- RESID 32 (H): -0.056 0.125 0.617 -3.483 0.755 -0.397 RESID 33 (D): 9.101 -0.417 0.125 2.788 -0.328 0.492 RESID 34 (S): -3.895 -0.057 0.480 -1.929 -0.762 0.951 RESID 35 (E): 4.008 0.731 -0.964 -2.341 -1.181 -1.039 RESID 36 (I): 1.079 -0.126 -0.430 0.341 -1.916 -0.185 RESID 37 (I): 0.089 0.201 -0.182 -0.075 0.345 0.177 RESID 38 (R): 1.529 -0.032 0.465 0.093 0.514 -0.138 RESID 39 (L): -1.646 0.068 2.218 -0.225 1.526 0.767 RESID 40 (M): 8.247 -0.090 -0.460 0.599 1.288 0.797 RESID 41 (K): 2.710 -0.198 0.861 0.909 -0.365 0.182 RESID 42 (I): -5.819 0.100 -0.785 -0.524 1.095 -0.000 RESID 43 (T): -5.184 0.405 0.230 -1.396 2.471 0.038 RESID 44 (G): 1.658 ----- -0.415 1.095 ----- 0.329 RESID 45 (L): 1.141 -0.130 0.808 0.624 -0.872 0.272 RESID 46 (T): 0.082 -0.268 0.075 0.727 0.378 0.742 RESID 47 (K): -0.338 -0.386 -0.081 0.616 0.207 0.113 RESID 48 (G): -1.593 ----- 0.347 -0.049 ----- 0.113 RESID 49 (E): -0.135 -0.013 0.672 -0.094 1.261 0.257 RESID 50 (I): 1.106 -0.071 -0.527 0.740 0.258 0.684 RESID 51 (K): -0.126 0.010 0.192 1.682 0.007 0.395 RESID 52 (K): 0.725 0.022 -1.769 -0.235 0.014 0.454 RESID 53 (W): -2.289 -0.049 2.310 0.887 -1.207 0.221 RESID 54 (F): 4.403 -0.116 -0.645 1.779 0.703 0.542 RESID 55 (S): -3.214 -0.116 1.064 0.418 -0.367 0.505 RESID 56 (D): 1.130 -0.130 -0.359 -0.372 -1.018 1.040 RESID 57 (T): 3.046 -0.403 0.077 1.434 -0.229 -0.045 RESID 58 (R): -1.878 -0.091 1.059 1.591 1.766 0.641 RESID 59 (Y): -0.978 -0.077 0.813 0.023 -0.384 0.038 RESID 60 (N): 1.702 -0.050 -0.500 -0.061 0.029 0.425 RESID 61 (Q): -1.380 0.037 0.146 -0.848 -0.471 0.029 RESID 62 (R): 3.691 -0.206 0.644 2.027 -0.297 0.202 RESID 63 (N): -1.931 0.211 0.323 0.389 -0.613 0.593 RESID 64 (S): -3.713 0.024 0.328 -0.280 0.359 -0.454 RESID 65 (K): -2.539 0.179 2.212 -0.615 1.056 -0.273 RESID 66 (S): -2.413 -0.093 ----- 0.673 -1.427 0.059 RESID 67 (N): ----- -0.020 -0.078 0.542 1.414 ----- RESID 68 (Q): -1.228 -0.195 -0.448 1.736 -0.532 0.079 RESID 69 (C): -4.527 -0.155 -0.070 0.705 1.313 -0.365 RESID 70 (L): -5.678 -0.169 0.240 1.040 0.718 -0.108 RESID 71 (H): -6.757 0.091 -0.335 -0.484 0.753 -0.398 RESID 72 (L): -1.397 -0.311 0.777 0.444 -0.244 0.465 RESID 73 (N): ----- -0.053 0.289 -0.204 -0.124 -0.241 DATA CS_STAT_INFO N RMS: 3.049 ppm Count: 66 Average Difference: 0.507 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 67 Average Difference: 0.068 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.748 ppm Count: 68 Average Difference: -0.151 +/- 0.738 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 70 Average Difference: -0.163 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 0.962 ppm Count: 67 Average Difference: -0.002 +/- 0.969 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 67 Average Difference: -0.122 +/- 0.411 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.804 -0.420 RESID 4 (P): C 176.388 176.388 176.808 -0.420 RESID 4 (P): CA 63.097 63.097 62.501 0.596 RESID 4 (P): CB 32.056 32.056 32.565 -0.509 RESID 5 (D): N 120.482 120.482 115.978 4.504 RESID 5 (D): HA 4.544 4.544 4.390 0.154 RESID 5 (D): C 176.336 176.336 175.585 0.751 RESID 5 (D): CA 54.322 54.322 55.195 -0.873 RESID 5 (D): CB 41.006 41.006 39.878 1.128 RESID 5 (D): H 8.415 8.415 8.595 -0.180 RESID 6 (S): N 115.481 115.481 114.555 0.926 RESID 6 (S): HA 4.326 4.326 4.443 -0.117 RESID 6 (S): C 174.494 174.494 174.740 -0.246 RESID 6 (S): CA 58.559 58.559 58.853 -0.294 RESID 6 (S): CB 63.461 63.461 63.089 0.372 RESID 6 (S): H 8.146 8.146 7.982 0.164 RESID 7 (F): N 121.475 121.475 129.843 -8.368 RESID 7 (F): HA 4.559 4.559 4.634 -0.075 RESID 7 (F): C 176.285 176.285 175.300 0.985 RESID 7 (F): CA 58.227 58.227 57.684 0.543 RESID 7 (F): CB 39.213 39.213 39.676 -0.463 RESID 7 (F): H 8.236 8.236 8.422 -0.186 RESID 8 (G): N 109.715 109.715 107.927 1.788 RESID 8 (G): C 174.124 174.124 173.775 0.349 RESID 8 (G): CA 45.366 45.366 43.868 1.498 RESID 8 (G): H 8.256 8.256 8.025 0.231 RESID 9 (I): N 120.361 120.361 122.822 -2.461 RESID 9 (I): HA 4.112 4.112 4.086 0.026 RESID 9 (I): C 176.429 176.429 175.965 0.464 RESID 9 (I): CA 61.453 61.453 61.265 0.188 RESID 9 (I): CB 38.386 38.386 37.474 0.912 RESID 9 (I): H 7.975 7.975 8.316 -0.341 RESID 10 (R): N 124.698 124.698 126.252 -1.554 RESID 10 (R): HA 4.326 4.326 4.023 0.303 RESID 10 (R): C 175.925 175.925 175.430 0.495 RESID 10 (R): CA 55.824 55.824 56.699 -0.875 RESID 10 (R): CB 30.482 30.482 29.165 1.317 RESID 10 (R): H 8.407 8.407 8.962 -0.555 RESID 11 (A): N 124.966 124.966 118.063 6.903 RESID 11 (A): HA 4.273 4.273 3.564 0.709 RESID 11 (A): C 177.715 177.715 176.054 1.661 RESID 11 (A): CA 52.525 52.525 52.547 -0.022 RESID 11 (A): CB 19.094 19.094 18.995 0.099 RESID 11 (A): H 8.257 8.257 7.868 0.389 RESID 12 (K): N 120.850 120.850 124.559 -3.709 RESID 12 (K): HA 4.325 4.325 4.075 0.250 RESID 12 (K): C 176.655 176.655 176.934 -0.279 RESID 12 (K): CA 56.114 56.114 56.146 -0.032 RESID 12 (K): CB 32.985 32.985 31.827 1.158 RESID 12 (K): H 8.217 8.217 8.283 -0.066 RESID 13 (K): N 122.258 122.258 127.326 -5.068 RESID 13 (K): HA 4.608 4.608 4.218 0.390 RESID 13 (K): C 177.005 177.005 177.057 -0.052 RESID 13 (K): CA 55.875 55.875 56.166 -0.291 RESID 13 (K): CB 33.731 33.731 32.917 0.814 RESID 13 (K): H 8.317 8.317 8.286 0.031 RESID 14 (T): N 113.409 113.409 115.452 -2.043 RESID 14 (T): HA 4.387 4.387 4.199 0.188 RESID 14 (T): C 175.215 175.215 175.989 -0.774 RESID 14 (T): CA 61.057 61.057 61.968 -0.911 RESID 14 (T): CB 70.754 70.754 69.967 0.787 RESID 14 (T): H 8.747 8.747 8.322 0.425 RESID 15 (K): N 120.711 120.711 121.889 -1.178 RESID 15 (K): HA 3.963 3.963 3.985 -0.022 RESID 15 (K): C 178.898 178.898 178.535 0.363 RESID 15 (K): CA 59.587 59.587 59.042 0.545 RESID 15 (K): CB 32.016 32.016 31.543 0.473 RESID 15 (K): H 8.804 8.804 8.755 0.049 RESID 16 (E): N 119.447 119.447 118.847 0.600 RESID 16 (E): HA 4.043 4.043 4.080 -0.037 RESID 16 (E): C 179.536 179.536 178.753 0.783 RESID 16 (E): CA 60.111 60.111 59.345 0.766 RESID 16 (E): CB 28.697 28.697 28.865 -0.168 RESID 16 (E): H 8.715 8.715 8.580 0.135 RESID 17 (Q): N 119.610 119.610 119.172 0.438 RESID 17 (Q): HA 3.861 3.861 3.939 -0.078 RESID 17 (Q): C 177.725 177.725 178.576 -0.851 RESID 17 (Q): CA 58.885 58.885 58.703 0.182 RESID 17 (Q): CB 28.701 28.701 28.692 0.009 RESID 17 (Q): H 7.811 7.811 7.534 0.277 RESID 18 (L): N 116.893 116.893 119.669 -2.776 RESID 18 (L): HA 3.584 3.584 3.529 0.055 RESID 18 (L): C 178.250 178.250 178.354 -0.104 RESID 18 (L): CA 57.228 57.228 57.303 -0.076 RESID 18 (L): CB 41.663 41.663 41.540 0.123 RESID 18 (L): H 8.190 8.190 7.952 0.238 RESID 19 (A): N 120.561 120.561 121.338 -0.777 RESID 19 (A): HA 3.987 3.987 3.845 0.142 RESID 19 (A): C 180.071 180.071 179.778 0.293 RESID 19 (A): CA 55.131 55.131 55.360 -0.229 RESID 19 (A): CB 17.921 17.921 17.846 0.075 RESID 19 (A): H 8.013 8.013 7.968 0.045 RESID 20 (E): N 115.648 115.648 117.845 -2.197 RESID 20 (E): HA 4.037 4.037 4.021 0.016 RESID 20 (E): C 179.526 179.526 179.231 0.295 RESID 20 (E): CA 57.944 57.944 58.955 -1.011 RESID 20 (E): CB 28.860 28.860 29.156 -0.296 RESID 20 (E): H 7.165 7.165 7.617 -0.452 RESID 21 (L): N 120.140 120.140 119.472 0.668 RESID 21 (L): HA 3.558 3.558 3.961 -0.403 RESID 21 (L): C 177.344 177.344 179.019 -1.675 RESID 21 (L): CA 57.911 57.911 57.329 0.582 RESID 21 (L): CB 37.832 37.832 40.758 -2.925 RESID 21 (L): H 7.428 7.428 7.260 0.168 RESID 22 (K): N 117.352 117.352 119.742 -2.390 RESID 22 (K): HA 3.976 3.976 4.271 -0.295 RESID 22 (K): C 178.805 178.805 179.331 -0.526 RESID 22 (K): CA 60.282 60.282 59.598 0.684 RESID 22 (K): CB 32.174 32.174 32.471 -0.297 RESID 22 (K): H 8.021 8.021 7.719 0.302 RESID 23 (V): N 117.470 117.470 119.436 -1.966 RESID 23 (V): HA 3.697 3.697 3.769 -0.072 RESID 23 (V): C 178.291 178.291 178.094 0.197 RESID 23 (V): CA 66.421 66.421 66.348 0.073 RESID 23 (V): CB 31.710 31.710 30.996 0.714 RESID 23 (V): H 7.618 7.618 7.973 -0.355 RESID 24 (S): N 113.371 113.371 115.265 -1.894 RESID 24 (S): HA 4.247 4.247 4.223 0.024 RESID 24 (S): C 177.015 177.015 176.471 0.544 RESID 24 (S): CA 61.550 61.550 61.536 0.014 RESID 24 (S): CB 62.987 62.987 63.217 -0.230 RESID 24 (S): H 7.340 7.340 7.796 -0.456 RESID 25 (Y): N 120.532 120.532 123.189 -2.657 RESID 25 (Y): HA 4.252 4.252 4.929 -0.677 RESID 25 (Y): C 176.470 176.470 177.586 -1.116 RESID 25 (Y): CA 61.795 61.795 61.425 0.370 RESID 25 (Y): CB 38.611 38.611 38.761 -0.150 RESID 25 (Y): H 8.888 8.888 8.104 0.784 RESID 26 (L): N 115.079 115.079 117.556 -2.477 RESID 26 (L): HA 4.035 4.035 4.016 0.019 RESID 26 (L): C 179.021 179.021 178.483 0.538 RESID 26 (L): CA 56.850 56.850 56.837 0.013 RESID 26 (L): CB 41.983 41.983 41.856 0.127 RESID 26 (L): H 7.953 7.953 7.729 0.224 RESID 27 (K): N 119.058 119.058 116.704 2.354 RESID 27 (K): HA 4.169 4.169 4.230 -0.061 RESID 27 (K): C 177.375 177.375 176.815 0.560 RESID 27 (K): CA 58.501 58.501 57.597 0.904 RESID 27 (K): CB 32.633 32.633 33.382 -0.749 RESID 27 (K): H 7.503 7.503 7.758 -0.255 RESID 28 (N): N 116.296 116.296 117.677 -1.381 RESID 28 (N): HA 4.520 4.520 4.912 -0.392 RESID 28 (N): C 174.134 174.134 174.689 -0.555 RESID 28 (N): CA 53.705 53.705 52.342 1.363 RESID 28 (N): CB 39.366 39.366 39.675 -0.309 RESID 28 (N): H 8.163 8.163 8.350 -0.187 RESID 29 (Q): N 123.819 123.819 121.123 2.696 RESID 29 (Q): HA 3.850 3.850 3.759 0.091 RESID 29 (Q): C 173.785 173.785 175.399 -1.614 RESID 29 (Q): CA 57.602 57.602 57.866 -0.264 RESID 29 (Q): CB 28.230 28.230 28.567 -0.338 RESID 29 (Q): H 8.560 8.560 8.735 -0.175 RESID 30 (F): N 116.997 116.997 118.805 -1.808 RESID 30 (F): HA 4.742 4.742 4.759 -0.017 RESID 30 (F): CA 53.470 53.470 54.421 -0.951 RESID 30 (F): CB 39.136 39.136 39.368 -0.232 RESID 30 (F): H 8.014 8.014 7.671 0.343 RESID 31 (P): HA 3.979 3.979 4.417 -0.438 RESID 31 (P): C 177.285 177.285 175.971 1.314 RESID 31 (P): CA 62.264 62.264 62.452 -0.188 RESID 31 (P): CB 30.777 30.777 32.436 -1.659 RESID 32 (H): N 120.779 120.779 121.851 -1.072 RESID 32 (H): HA 4.575 4.575 4.414 0.161 RESID 32 (H): C 176.601 176.601 176.327 0.274 RESID 32 (H): CA 55.416 55.416 56.745 -1.329 RESID 32 (H): CB 31.396 31.396 31.745 -0.349 RESID 32 (H): H 8.401 8.401 8.404 -0.003 RESID 33 (D): N 124.390 124.390 124.277 0.113 RESID 33 (D): HA 4.276 4.276 4.214 0.062 RESID 33 (D): C 178.064 178.064 178.154 -0.090 RESID 33 (D): CA 58.486 58.486 57.738 0.748 RESID 33 (D): CB 40.451 40.451 40.829 -0.378 RESID 33 (D): H 8.691 8.691 8.143 0.548 RESID 34 (S): N 114.256 114.256 114.986 -0.730 RESID 34 (S): HA 4.109 4.109 4.207 -0.098 RESID 34 (S): C 176.645 176.645 176.576 0.069 RESID 34 (S): CA 60.282 60.282 61.667 -1.385 RESID 34 (S): CB 61.931 61.931 63.268 -1.337 RESID 34 (S): H 9.494 9.494 8.041 1.453 RESID 35 (E): N 126.075 126.075 122.824 3.251 RESID 35 (E): HA 4.903 4.903 4.143 0.760 RESID 35 (E): C 177.715 177.715 178.975 -1.260 RESID 35 (E): CA 56.884 56.884 59.004 -2.119 RESID 35 (E): CB 28.521 28.521 29.225 -0.704 RESID 35 (E): H 7.493 7.493 8.060 -0.567 RESID 36 (I): N 120.906 120.906 119.845 1.061 RESID 36 (I): HA 3.603 3.603 3.713 -0.110 RESID 36 (I): C 177.725 177.725 178.269 -0.544 RESID 36 (I): CA 64.945 64.945 65.216 -0.271 RESID 36 (I): CB 35.873 35.873 37.804 -1.931 RESID 36 (I): H 7.697 7.697 7.948 -0.251 RESID 37 (I): N 119.451 119.451 120.186 -0.735 RESID 37 (I): HA 3.959 3.959 3.555 0.404 RESID 37 (I): C 178.085 178.085 177.729 0.356 RESID 37 (I): CA 64.734 64.734 65.523 -0.789 RESID 37 (I): CB 37.781 37.781 37.515 0.266 RESID 37 (I): H 8.229 8.229 7.851 0.378 RESID 38 (R): N 122.344 122.344 120.555 1.789 RESID 38 (R): HA 3.968 3.968 4.000 -0.032 RESID 38 (R): C 179.165 179.165 178.799 0.366 RESID 38 (R): CA 59.921 59.921 59.792 0.129 RESID 38 (R): CB 30.663 30.663 30.096 0.567 RESID 38 (R): H 7.664 7.664 7.731 -0.067 RESID 39 (L): N 117.479 117.479 118.998 -1.519 RESID 39 (L): HA 4.026 4.026 3.969 0.057 RESID 39 (L): C 181.316 181.316 179.288 2.028 RESID 39 (L): CA 57.580 57.580 57.685 -0.105 RESID 39 (L): CB 43.384 43.384 41.819 1.565 RESID 39 (L): H 8.629 8.629 8.013 0.616 RESID 40 (M): N 126.468 126.468 118.103 8.365 RESID 40 (M): HA 3.957 3.957 4.201 -0.244 RESID 40 (M): C 178.466 178.466 178.921 -0.455 RESID 40 (M): CA 60.109 60.109 59.085 1.024 RESID 40 (M): CB 34.065 34.065 32.429 1.636 RESID 40 (M): H 9.112 9.112 7.801 1.311 RESID 41 (K): N 119.282 119.282 118.884 0.398 RESID 41 (K): HA 4.040 4.040 4.087 -0.047 RESID 41 (K): C 178.805 178.805 178.347 0.458 RESID 41 (K): CA 59.215 59.215 58.650 0.565 RESID 41 (K): CB 32.127 32.127 32.007 0.120 RESID 41 (K): H 7.721 7.721 7.893 -0.172 RESID 42 (I): N 114.582 114.582 118.509 -3.927 RESID 42 (I): HA 4.150 4.150 4.148 0.002 RESID 42 (I): C 177.365 177.365 178.016 -0.651 RESID 42 (I): CA 62.717 62.717 62.188 0.529 RESID 42 (I): CB 38.830 38.830 37.952 0.878 RESID 42 (I): H 7.804 7.804 7.894 -0.090 RESID 43 (T): N 107.511 107.511 110.867 -3.356 RESID 43 (T): HA 4.536 4.536 4.079 0.457 RESID 43 (T): C 176.120 176.120 176.044 0.076 RESID 43 (T): CA 63.136 63.136 64.184 -1.048 RESID 43 (T): CB 72.060 72.060 69.502 2.558 RESID 43 (T): H 8.313 8.313 8.132 0.181 RESID 44 (G): N 111.235 111.235 109.587 1.648 RESID 44 (G): C 174.134 174.134 174.860 -0.726 RESID 44 (G): CA 45.805 45.805 44.978 0.827 RESID 44 (G): H 8.055 8.055 7.742 0.313 RESID 45 (L): N 120.586 120.586 120.811 -0.225 RESID 45 (L): HA 4.505 4.505 4.396 0.109 RESID 45 (L): C 176.634 176.634 177.584 -0.950 RESID 45 (L): CA 53.757 53.757 54.710 -0.953 RESID 45 (L): CB 43.306 43.306 43.013 0.293 RESID 45 (L): H 7.708 7.708 7.526 0.182 RESID 46 (T): N 109.308 109.308 108.072 1.236 RESID 46 (T): HA 4.325 4.325 4.695 -0.370 RESID 46 (T): C 175.215 175.215 175.502 -0.287 RESID 46 (T): CA 60.914 60.914 60.250 0.664 RESID 46 (T): CB 71.237 71.237 71.411 -0.174 RESID 46 (T): H 8.570 8.570 8.333 0.237 RESID 47 (K): N 121.342 121.342 123.484 -2.142 RESID 47 (K): HA 3.685 3.685 3.975 -0.290 RESID 47 (K): C 178.805 178.805 178.491 0.314 RESID 47 (K): CA 60.792 60.792 60.276 0.516 RESID 47 (K): CB 32.334 32.334 32.218 0.116 RESID 47 (K): H 8.797 8.797 8.467 0.330 RESID 48 (G): N 104.143 104.143 107.011 -2.868 RESID 48 (G): C 177.149 177.149 176.120 1.029 RESID 48 (G): CA 46.889 46.889 46.924 -0.035 RESID 48 (G): H 8.715 8.715 8.503 0.212 RESID 49 (E): N 121.943 121.943 122.201 -0.258 RESID 49 (E): HA 4.090 4.090 3.994 0.096 RESID 49 (E): C 179.886 179.886 179.426 0.460 RESID 49 (E): CA 59.183 59.183 59.115 0.068 RESID 49 (E): CB 30.690 30.690 29.554 1.136 RESID 49 (E): H 7.851 7.851 7.570 0.281 RESID 50 (I): N 121.748 121.748 120.183 1.565 RESID 50 (I): HA 3.760 3.760 3.830 -0.070 RESID 50 (I): C 177.735 177.735 178.169 -0.434 RESID 50 (I): CA 66.118 66.118 65.475 0.643 RESID 50 (I): CB 38.112 38.112 37.914 0.198 RESID 50 (I): H 8.224 8.224 7.857 0.367 RESID 51 (K): N 119.119 119.119 119.910 -0.791 RESID 51 (K): HA 4.061 4.061 4.245 -0.184 RESID 51 (K): C 179.526 179.526 179.338 0.188 RESID 51 (K): CA 61.120 61.120 59.888 1.232 RESID 51 (K): CB 31.896 31.896 32.278 -0.382 RESID 51 (K): H 8.842 8.842 7.913 0.929 RESID 52 (K): N 120.252 120.252 119.962 0.290 RESID 52 (K): HA 4.194 4.194 4.095 0.099 RESID 52 (K): C 176.830 176.830 178.712 -1.882 RESID 52 (K): CA 58.750 58.750 59.785 -1.035 RESID 52 (K): CB 32.387 32.387 32.251 0.136 RESID 52 (K): H 8.208 8.208 8.234 -0.026 RESID 53 (W): N 120.333 120.333 122.687 -2.354 RESID 53 (W): HA 4.189 4.189 4.260 -0.071 RESID 53 (W): C 180.266 180.266 177.682 2.584 RESID 53 (W): CA 62.719 62.719 61.638 1.081 RESID 53 (W): CB 28.154 28.154 29.504 -1.350 RESID 53 (W): H 8.132 8.132 7.866 0.266 RESID 54 (F): N 120.742 120.742 117.349 3.393 RESID 54 (F): HA 3.714 3.714 3.772 -0.058 RESID 54 (F): C 177.488 177.488 178.037 -0.549 RESID 54 (F): CA 63.893 63.893 62.194 1.698 RESID 54 (F): CB 39.402 39.402 38.915 0.487 RESID 54 (F): H 8.903 8.903 8.664 0.239 RESID 55 (S): N 113.136 113.136 115.491 -2.355 RESID 55 (S): HA 4.063 4.063 4.074 -0.011 RESID 55 (S): C 177.571 177.571 176.731 0.840 RESID 55 (S): CA 62.419 62.419 61.820 0.599 RESID 55 (S): CB 62.673 62.673 62.901 -0.228 RESID 55 (S): H 8.136 8.136 8.277 -0.141 RESID 56 (D): N 122.871 122.871 121.800 1.071 RESID 56 (D): HA 4.298 4.298 4.401 -0.103 RESID 56 (D): C 178.085 178.085 178.356 -0.271 RESID 56 (D): CA 56.963 56.963 57.110 -0.147 RESID 56 (D): CB 39.721 39.721 40.241 -0.520 RESID 56 (D): H 9.091 9.091 7.615 1.476 RESID 57 (T): N 118.957 118.957 115.545 3.412 RESID 57 (T): HA 3.335 3.335 3.621 -0.286 RESID 57 (T): C 175.925 175.925 176.163 -0.238 RESID 57 (T): CA 67.064 67.064 65.710 1.354 RESID 57 (T): CB 67.387 67.387 67.598 -0.211 RESID 57 (T): H 7.926 7.926 7.762 0.164 RESID 58 (R): N 120.980 120.980 120.363 0.617 RESID 58 (R): HA 4.201 4.201 4.222 -0.021 RESID 58 (R): C 179.536 179.536 178.835 0.701 RESID 58 (R): CA 59.976 59.976 58.425 1.551 RESID 58 (R): CB 31.394 31.394 29.858 1.536 RESID 58 (R): H 8.139 8.139 7.676 0.463 RESID 59 (Y): N 119.449 119.449 121.719 -2.270 RESID 59 (Y): HA 4.144 4.144 4.241 -0.097 RESID 59 (Y): C 178.075 178.075 177.711 0.364 RESID 59 (Y): CA 61.320 61.320 61.097 0.223 RESID 59 (Y): CB 38.002 38.002 38.501 -0.499 RESID 59 (Y): H 8.004 8.004 7.759 0.245 RESID 60 (N): N 118.169 118.169 116.689 1.480 RESID 60 (N): HA 4.354 4.354 4.600 -0.246 RESID 60 (N): C 177.005 177.005 175.954 1.051 RESID 60 (N): CA 55.160 55.160 55.008 0.152 RESID 60 (N): CB 38.292 38.292 38.333 -0.041 RESID 60 (N): H 8.354 8.354 8.252 0.102 RESID 61 (Q): N 118.671 118.671 117.500 1.171 RESID 61 (Q): HA 4.141 4.141 4.308 -0.167 RESID 61 (Q): C 177.046 177.046 176.211 0.835 RESID 61 (Q): CA 57.217 57.217 56.856 0.360 RESID 61 (Q): CB 28.466 28.466 29.207 -0.741 RESID 61 (Q): H 7.971 7.971 7.616 0.355 RESID 62 (R): N 119.140 119.140 117.940 1.200 RESID 62 (R): HA 4.189 4.189 4.428 -0.239 RESID 62 (R): C 176.655 176.655 175.504 1.151 RESID 62 (R): CA 57.462 57.462 55.467 1.995 RESID 62 (R): CB 29.896 29.896 30.486 -0.590 RESID 62 (R): H 7.690 7.690 7.480 0.210 RESID 63 (N): N 117.472 117.472 119.123 -1.651 RESID 63 (N): HA 4.734 4.734 4.190 0.544 RESID 63 (N): C 175.194 175.194 175.029 0.165 RESID 63 (N): CA 53.141 53.141 53.466 -0.325 RESID 63 (N): CB 38.875 38.875 37.147 1.728 RESID 63 (N): H 8.003 8.003 7.839 0.164 RESID 64 (S): N 115.768 115.768 117.323 -1.555 RESID 64 (S): HA 4.402 4.402 4.397 0.005 RESID 64 (S): C 174.721 174.721 173.347 1.374 RESID 64 (S): CA 58.758 58.758 57.816 0.942 RESID 64 (S): CB 63.620 63.620 63.703 -0.083 RESID 64 (S): H 7.942 7.942 7.979 -0.037 RESID 65 (K): N 122.579 122.579 122.723 -0.144 RESID 65 (K): HA 4.310 4.310 4.208 0.102 RESID 65 (K): C 176.665 176.665 175.684 0.981 RESID 65 (K): CA 56.366 56.366 56.471 -0.105 RESID 65 (K): CB 33.054 33.054 33.001 0.053 RESID 65 (K): H 8.319 8.319 8.058 0.261 RESID 66 (S): N 115.560 115.560 119.590 -4.030 RESID 66 (S): HA 4.425 4.425 4.371 0.054 RESID 66 (S): CA 58.577 58.577 58.359 0.218 RESID 66 (S): CB 63.670 63.670 63.348 0.322 RESID 66 (S): H 8.184 8.184 8.457 -0.273 RESID 67 (N): HA 4.703 4.703 4.654 0.049 RESID 67 (N): C 175.196 175.196 175.297 -0.101 RESID 67 (N): CA 53.417 53.417 53.405 0.012 RESID 67 (N): CB 38.593 38.593 37.919 0.674 RESID 68 (Q): N 120.106 120.106 122.848 -2.742 RESID 68 (Q): HA 4.303 4.303 4.511 -0.208 RESID 68 (Q): C 175.708 175.708 175.808 -0.100 RESID 68 (Q): CA 56.172 56.172 55.934 0.238 RESID 68 (Q): CB 29.172 29.172 29.493 -0.321 RESID 68 (Q): H 8.283 8.283 8.228 0.055 RESID 69 (C): N 119.599 119.599 119.407 0.192 RESID 69 (C): HA 4.404 4.404 4.470 -0.066 RESID 69 (C): C 174.412 174.412 174.109 0.303 RESID 69 (C): CA 58.693 58.693 59.551 -0.858 RESID 69 (C): CB 27.610 27.610 27.982 -0.372 RESID 69 (C): H 8.313 8.313 8.838 -0.525 RESID 70 (L): N 123.832 123.832 121.188 2.644 RESID 70 (L): HA 4.267 4.267 4.048 0.219 RESID 70 (L): C 176.645 176.645 175.741 0.904 RESID 70 (L): CA 55.283 55.283 55.514 -0.231 RESID 70 (L): CB 42.259 42.259 41.314 0.945 RESID 70 (L): H 8.201 8.201 7.823 0.378 RESID 71 (H): N 119.423 119.423 120.458 -1.035 RESID 71 (H): HA 4.648 4.648 4.417 0.231 RESID 71 (H): C 174.494 174.494 174.123 0.371 RESID 71 (H): CA 55.424 55.424 56.205 -0.780 RESID 71 (H): CB 29.687 29.687 29.917 -0.230 RESID 71 (H): H 8.308 8.308 8.303 0.005 RESID 72 (L): N 122.990 122.990 127.331 -4.341 RESID 72 (L): HA 4.333 4.333 4.371 -0.038 RESID 72 (L): C 176.645 176.645 176.141 0.504 RESID 72 (L): CA 54.981 54.981 54.382 0.599 RESID 72 (L): CB 42.181 42.181 40.729 1.452 RESID 72 (L): H 8.146 8.146 8.047 0.099 RESID 73 (N): HA 4.733 4.733 4.787 -0.054 RESID 73 (N): C 173.774 173.774 173.574 0.200 RESID 73 (N): CA 53.033 53.033 53.359 -0.326 RESID 73 (N): CB 38.928 38.928 40.611 -1.683 RESID 73 (N): H 8.428 8.428 8.588 -0.160 N HA C CA CB H RESID 5 (D): 4.504 0.154 0.751 -0.873 1.128 -0.180 RESID 6 (S): 0.926 -0.117 -0.246 -0.294 0.372 0.164 RESID 7 (F): -8.368 -0.075 0.985 0.543 -0.463 -0.186 RESID 8 (G): 1.788 ----- 0.349 1.498 ----- 0.231 RESID 9 (I): -2.461 0.026 0.464 0.188 0.912 -0.341 RESID 10 (R): -1.554 0.303 0.495 -0.875 1.317 -0.555 RESID 11 (A): 6.903 0.709 1.661 -0.022 0.099 0.389 RESID 12 (K): -3.709 0.250 -0.279 -0.032 1.158 -0.066 RESID 13 (K): -5.068 0.390 -0.052 -0.291 0.814 0.031 RESID 14 (T): -2.043 0.188 -0.774 -0.911 0.787 0.425 RESID 15 (K): -1.178 -0.022 0.363 0.545 0.473 0.049 RESID 16 (E): 0.600 -0.037 0.783 0.766 -0.168 0.135 RESID 17 (Q): 0.438 -0.078 -0.851 0.182 0.009 0.277 RESID 18 (L): -2.776 0.055 -0.104 -0.076 0.123 0.238 RESID 19 (A): -0.777 0.142 0.293 -0.229 0.075 0.045 RESID 20 (E): -2.197 0.016 0.295 -1.011 -0.296 -0.452 RESID 21 (L): 0.668 -0.403 -1.675 0.582 -2.925 0.168 RESID 22 (K): -2.390 -0.295 -0.526 0.684 -0.297 0.302 RESID 23 (V): -1.966 -0.072 0.197 0.073 0.714 -0.355 RESID 24 (S): -1.894 0.024 0.544 0.014 -0.230 -0.456 RESID 25 (Y): -2.657 -0.677 -1.116 0.370 -0.150 0.784 RESID 26 (L): -2.477 0.019 0.538 0.013 0.127 0.224 RESID 27 (K): 2.354 -0.061 0.560 0.904 -0.749 -0.255 RESID 28 (N): -1.381 -0.392 -0.555 1.363 -0.309 -0.187 RESID 29 (Q): 2.696 0.091 -1.614 -0.264 -0.338 -0.175 RESID 30 (F): -1.808 -0.017 ----- -0.951 -0.232 0.343 RESID 31 (P): ----- -0.438 1.314 -0.188 -1.659 ----- RESID 32 (H): -1.072 0.161 0.274 -1.329 -0.349 -0.003 RESID 33 (D): 0.113 0.062 -0.090 0.748 -0.378 0.548 RESID 34 (S): -0.730 -0.098 0.069 -1.385 -1.337 1.453 RESID 35 (E): 3.251 0.760 -1.260 -2.119 -0.704 -0.567 RESID 36 (I): 1.061 -0.110 -0.544 -0.271 -1.931 -0.251 RESID 37 (I): -0.735 0.404 0.356 -0.789 0.266 0.378 RESID 38 (R): 1.789 -0.032 0.366 0.129 0.567 -0.067 RESID 39 (L): -1.519 0.057 2.028 -0.105 1.565 0.616 RESID 40 (M): 8.365 -0.244 -0.455 1.024 1.636 1.311 RESID 41 (K): 0.398 -0.047 0.458 0.565 0.120 -0.172 RESID 42 (I): -3.927 0.002 -0.651 0.529 0.878 -0.090 RESID 43 (T): -3.356 0.457 0.076 -1.048 2.558 0.181 RESID 44 (G): 1.648 ----- -0.726 0.827 ----- 0.313 RESID 45 (L): -0.225 0.109 -0.950 -0.953 0.293 0.182 RESID 46 (T): 1.236 -0.370 -0.287 0.664 -0.174 0.237 RESID 47 (K): -2.142 -0.290 0.314 0.516 0.116 0.330 RESID 48 (G): -2.868 ----- 1.029 -0.035 ----- 0.212 RESID 49 (E): -0.258 0.096 0.460 0.068 1.136 0.281 RESID 50 (I): 1.565 -0.070 -0.434 0.643 0.198 0.367 RESID 51 (K): -0.791 -0.184 0.188 1.232 -0.382 0.929 RESID 52 (K): 0.290 0.099 -1.882 -1.035 0.136 -0.026 RESID 53 (W): -2.354 -0.071 2.584 1.081 -1.350 0.266 RESID 54 (F): 3.393 -0.058 -0.549 1.698 0.487 0.239 RESID 55 (S): -2.355 -0.011 0.840 0.599 -0.228 -0.141 RESID 56 (D): 1.071 -0.103 -0.271 -0.147 -0.520 1.476 RESID 57 (T): 3.412 -0.286 -0.238 1.354 -0.211 0.164 RESID 58 (R): 0.617 -0.021 0.701 1.551 1.536 0.463 RESID 59 (Y): -2.270 -0.097 0.364 0.223 -0.499 0.245 RESID 60 (N): 1.480 -0.246 1.051 0.152 -0.041 0.102 RESID 61 (Q): 1.171 -0.167 0.835 0.360 -0.741 0.355 RESID 62 (R): 1.200 -0.239 1.151 1.995 -0.590 0.210 RESID 63 (N): -1.651 0.544 0.165 -0.325 1.728 0.164 RESID 64 (S): -1.555 0.005 1.374 0.942 -0.083 -0.037 RESID 65 (K): -0.144 0.102 0.981 -0.105 0.053 0.261 RESID 66 (S): -4.030 0.054 ----- 0.218 0.322 -0.273 RESID 67 (N): ----- 0.049 -0.101 0.012 0.674 ----- RESID 68 (Q): -2.742 -0.208 -0.100 0.238 -0.321 0.055 RESID 69 (C): 0.192 -0.066 0.303 -0.858 -0.372 -0.525 RESID 70 (L): 2.644 0.219 0.904 -0.231 0.945 0.378 RESID 71 (H): -1.035 0.231 0.371 -0.780 -0.230 0.005 RESID 72 (L): -4.341 -0.038 0.504 0.599 1.452 0.099 RESID 73 (N): ----- -0.054 0.200 -0.326 -1.683 -0.160 DATA CS_STAT_INFO N RMS: 2.731 ppm Count: 66 Average Difference: 0.440 +/- 2.716 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 67 Average Difference: 0.006 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 68 Average Difference: -0.159 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.806 ppm Count: 70 Average Difference: -0.120 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 67 Average Difference: -0.065 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 67 Average Difference: -0.151 +/- 0.410 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.721 -0.337 RESID 4 (P): C 176.388 176.388 175.749 0.639 RESID 4 (P): CA 63.097 63.097 62.602 0.495 RESID 4 (P): CB 32.056 32.056 31.261 0.795 RESID 5 (D): N 120.482 120.482 125.150 -4.668 RESID 5 (D): HA 4.544 4.544 4.196 0.348 RESID 5 (D): C 176.336 176.336 175.403 0.933 RESID 5 (D): CA 54.322 54.322 54.153 0.169 RESID 5 (D): CB 41.006 41.006 40.892 0.115 RESID 5 (D): H 8.415 8.415 8.430 -0.015 RESID 6 (S): N 115.481 115.481 114.678 0.803 RESID 6 (S): HA 4.326 4.326 4.149 0.177 RESID 6 (S): C 174.494 174.494 173.722 0.772 RESID 6 (S): CA 58.559 58.559 57.819 0.739 RESID 6 (S): CB 63.461 63.461 63.194 0.267 RESID 6 (S): H 8.146 8.146 8.281 -0.135 RESID 7 (F): N 121.475 121.475 119.629 1.846 RESID 7 (F): HA 4.559 4.559 4.552 0.007 RESID 7 (F): C 176.285 176.285 177.024 -0.739 RESID 7 (F): CA 58.227 58.227 57.505 0.722 RESID 7 (F): CB 39.213 39.213 39.540 -0.327 RESID 7 (F): H 8.236 8.236 8.043 0.193 RESID 8 (G): N 109.715 109.715 110.115 -0.400 RESID 8 (G): C 174.124 174.124 173.775 0.349 RESID 8 (G): CA 45.366 45.366 44.497 0.869 RESID 8 (G): H 8.256 8.256 8.545 -0.289 RESID 9 (I): N 120.361 120.361 123.510 -3.149 RESID 9 (I): HA 4.112 4.112 4.049 0.063 RESID 9 (I): C 176.429 176.429 176.086 0.343 RESID 9 (I): CA 61.453 61.453 61.339 0.114 RESID 9 (I): CB 38.386 38.386 37.257 1.129 RESID 9 (I): H 7.975 7.975 7.604 0.371 RESID 10 (R): N 124.698 124.698 126.736 -2.038 RESID 10 (R): HA 4.326 4.326 4.549 -0.223 RESID 10 (R): C 175.925 175.925 176.432 -0.507 RESID 10 (R): CA 55.824 55.824 54.777 1.047 RESID 10 (R): CB 30.482 30.482 30.061 0.421 RESID 10 (R): H 8.407 8.407 8.059 0.348 RESID 11 (A): N 124.966 124.966 123.444 1.522 RESID 11 (A): HA 4.273 4.273 4.328 -0.055 RESID 11 (A): C 177.715 177.715 177.318 0.397 RESID 11 (A): CA 52.525 52.525 51.961 0.564 RESID 11 (A): CB 19.094 19.094 18.682 0.412 RESID 11 (A): H 8.257 8.257 8.018 0.239 RESID 12 (K): N 120.850 120.850 120.660 0.190 RESID 12 (K): HA 4.325 4.325 4.220 0.105 RESID 12 (K): C 176.655 176.655 175.649 1.006 RESID 12 (K): CA 56.114 56.114 56.483 -0.369 RESID 12 (K): CB 32.985 32.985 31.552 1.433 RESID 12 (K): H 8.217 8.217 7.915 0.302 RESID 13 (K): N 122.258 122.258 127.007 -4.749 RESID 13 (K): HA 4.608 4.608 4.587 0.021 RESID 13 (K): C 177.005 177.005 177.010 -0.005 RESID 13 (K): CA 55.875 55.875 55.058 0.817 RESID 13 (K): CB 33.731 33.731 34.119 -0.388 RESID 13 (K): H 8.317 8.317 7.903 0.414 RESID 14 (T): N 113.409 113.409 115.534 -2.125 RESID 14 (T): HA 4.387 4.387 4.308 0.079 RESID 14 (T): C 175.215 175.215 175.970 -0.755 RESID 14 (T): CA 61.057 61.057 61.776 -0.719 RESID 14 (T): CB 70.754 70.754 70.335 0.419 RESID 14 (T): H 8.747 8.747 8.366 0.381 RESID 15 (K): N 120.711 120.711 121.077 -0.366 RESID 15 (K): HA 3.963 3.963 4.075 -0.112 RESID 15 (K): C 178.898 178.898 179.017 -0.119 RESID 15 (K): CA 59.587 59.587 59.067 0.520 RESID 15 (K): CB 32.016 32.016 31.777 0.239 RESID 15 (K): H 8.804 8.804 8.710 0.094 RESID 16 (E): N 119.447 119.447 118.706 0.741 RESID 16 (E): HA 4.043 4.043 4.057 -0.014 RESID 16 (E): C 179.536 179.536 178.776 0.760 RESID 16 (E): CA 60.111 60.111 59.782 0.329 RESID 16 (E): CB 28.697 28.697 28.803 -0.106 RESID 16 (E): H 8.715 8.715 8.364 0.351 RESID 17 (Q): N 119.610 119.610 119.997 -0.387 RESID 17 (Q): HA 3.861 3.861 3.879 -0.018 RESID 17 (Q): C 177.725 177.725 178.280 -0.555 RESID 17 (Q): CA 58.885 58.885 58.923 -0.038 RESID 17 (Q): CB 28.701 28.701 28.750 -0.049 RESID 17 (Q): H 7.811 7.811 7.482 0.329 RESID 18 (L): N 116.893 116.893 119.166 -2.273 RESID 18 (L): HA 3.584 3.584 3.591 -0.007 RESID 18 (L): C 178.250 178.250 178.278 -0.028 RESID 18 (L): CA 57.228 57.228 57.161 0.067 RESID 18 (L): CB 41.663 41.663 41.859 -0.196 RESID 18 (L): H 8.190 8.190 8.105 0.085 RESID 19 (A): N 120.561 120.561 121.310 -0.749 RESID 19 (A): HA 3.987 3.987 3.901 0.086 RESID 19 (A): C 180.071 180.071 179.562 0.509 RESID 19 (A): CA 55.131 55.131 55.286 -0.155 RESID 19 (A): CB 17.921 17.921 17.926 -0.005 RESID 19 (A): H 8.013 8.013 7.525 0.488 RESID 20 (E): N 115.648 115.648 118.609 -2.961 RESID 20 (E): HA 4.037 4.037 3.981 0.056 RESID 20 (E): C 179.526 179.526 179.268 0.258 RESID 20 (E): CA 57.944 57.944 59.050 -1.106 RESID 20 (E): CB 28.860 28.860 29.153 -0.293 RESID 20 (E): H 7.165 7.165 7.771 -0.606 RESID 21 (L): N 120.140 120.140 119.367 0.773 RESID 21 (L): HA 3.558 3.558 3.929 -0.371 RESID 21 (L): C 177.344 177.344 178.810 -1.466 RESID 21 (L): CA 57.911 57.911 57.275 0.636 RESID 21 (L): CB 37.832 37.832 40.526 -2.694 RESID 21 (L): H 7.428 7.428 7.629 -0.201 RESID 22 (K): N 117.352 117.352 119.810 -2.458 RESID 22 (K): HA 3.976 3.976 4.177 -0.201 RESID 22 (K): C 178.805 178.805 179.279 -0.474 RESID 22 (K): CA 60.282 60.282 59.647 0.635 RESID 22 (K): CB 32.174 32.174 32.386 -0.212 RESID 22 (K): H 8.021 8.021 7.427 0.594 RESID 23 (V): N 117.470 117.470 119.490 -2.020 RESID 23 (V): HA 3.697 3.697 3.757 -0.060 RESID 23 (V): C 178.291 178.291 178.267 0.024 RESID 23 (V): CA 66.421 66.421 66.414 0.007 RESID 23 (V): CB 31.710 31.710 30.994 0.716 RESID 23 (V): H 7.618 7.618 8.205 -0.587 RESID 24 (S): N 113.371 113.371 115.388 -2.017 RESID 24 (S): HA 4.247 4.247 4.268 -0.021 RESID 24 (S): C 177.015 177.015 176.427 0.588 RESID 24 (S): CA 61.550 61.550 61.652 -0.102 RESID 24 (S): CB 62.987 62.987 63.349 -0.362 RESID 24 (S): H 7.340 7.340 7.973 -0.633 RESID 25 (Y): N 120.532 120.532 122.799 -2.267 RESID 25 (Y): HA 4.252 4.252 4.923 -0.671 RESID 25 (Y): C 176.470 176.470 177.075 -0.605 RESID 25 (Y): CA 61.795 61.795 61.399 0.396 RESID 25 (Y): CB 38.611 38.611 38.938 -0.327 RESID 25 (Y): H 8.888 8.888 8.014 0.874 RESID 26 (L): N 115.079 115.079 117.788 -2.709 RESID 26 (L): HA 4.035 4.035 4.074 -0.039 RESID 26 (L): C 179.021 179.021 178.504 0.517 RESID 26 (L): CA 56.850 56.850 56.934 -0.083 RESID 26 (L): CB 41.983 41.983 42.098 -0.115 RESID 26 (L): H 7.953 7.953 8.203 -0.250 RESID 27 (K): N 119.058 119.058 119.198 -0.140 RESID 27 (K): HA 4.169 4.169 4.176 -0.007 RESID 27 (K): C 177.375 177.375 176.858 0.517 RESID 27 (K): CA 58.501 58.501 58.085 0.416 RESID 27 (K): CB 32.633 32.633 33.336 -0.702 RESID 27 (K): H 7.503 7.503 7.968 -0.465 RESID 28 (N): N 116.296 116.296 116.082 0.214 RESID 28 (N): HA 4.520 4.520 4.931 -0.411 RESID 28 (N): C 174.134 174.134 174.434 -0.300 RESID 28 (N): CA 53.705 53.705 52.586 1.119 RESID 28 (N): CB 39.366 39.366 40.927 -1.561 RESID 28 (N): H 8.163 8.163 8.110 0.053 RESID 29 (Q): N 123.819 123.819 119.342 4.477 RESID 29 (Q): HA 3.850 3.850 3.520 0.330 RESID 29 (Q): C 173.785 173.785 174.042 -0.257 RESID 29 (Q): CA 57.602 57.602 57.202 0.400 RESID 29 (Q): CB 28.230 28.230 28.326 -0.096 RESID 29 (Q): H 8.560 8.560 8.714 -0.154 RESID 30 (F): N 116.997 116.997 117.531 -0.534 RESID 30 (F): HA 4.742 4.742 4.799 -0.057 RESID 30 (F): CA 53.470 53.470 54.079 -0.609 RESID 30 (F): CB 39.136 39.136 40.214 -1.078 RESID 30 (F): H 8.014 8.014 7.544 0.470 RESID 31 (P): HA 3.979 3.979 4.381 -0.402 RESID 31 (P): C 177.285 177.285 175.785 1.500 RESID 31 (P): CA 62.264 62.264 62.307 -0.043 RESID 31 (P): CB 30.777 30.777 32.362 -1.585 RESID 32 (H): N 120.779 120.779 119.975 0.804 RESID 32 (H): HA 4.575 4.575 4.541 0.034 RESID 32 (H): C 176.601 176.601 176.609 -0.008 RESID 32 (H): CA 55.416 55.416 56.154 -0.738 RESID 32 (H): CB 31.396 31.396 30.983 0.413 RESID 32 (H): H 8.401 8.401 8.516 -0.115 RESID 33 (D): N 124.390 124.390 123.636 0.754 RESID 33 (D): HA 4.276 4.276 4.342 -0.066 RESID 33 (D): C 178.064 178.064 177.599 0.465 RESID 33 (D): CA 58.486 58.486 58.152 0.334 RESID 33 (D): CB 40.451 40.451 40.560 -0.109 RESID 33 (D): H 8.691 8.691 8.924 -0.233 RESID 34 (S): N 114.256 114.256 114.709 -0.453 RESID 34 (S): HA 4.109 4.109 4.304 -0.195 RESID 34 (S): C 176.645 176.645 176.653 -0.008 RESID 34 (S): CA 60.282 60.282 61.200 -0.918 RESID 34 (S): CB 61.931 61.931 62.726 -0.795 RESID 34 (S): H 9.494 9.494 8.275 1.219 RESID 35 (E): N 126.075 126.075 122.683 3.392 RESID 35 (E): HA 4.903 4.903 4.132 0.771 RESID 35 (E): C 177.715 177.715 178.714 -0.999 RESID 35 (E): CA 56.884 56.884 58.892 -2.007 RESID 35 (E): CB 28.521 28.521 29.182 -0.661 RESID 35 (E): H 7.493 7.493 8.317 -0.824 RESID 36 (I): N 120.906 120.906 120.202 0.704 RESID 36 (I): HA 3.603 3.603 3.741 -0.138 RESID 36 (I): C 177.725 177.725 177.905 -0.180 RESID 36 (I): CA 64.945 64.945 65.099 -0.154 RESID 36 (I): CB 35.873 35.873 37.782 -1.909 RESID 36 (I): H 7.697 7.697 7.866 -0.169 RESID 37 (I): N 119.451 119.451 119.604 -0.153 RESID 37 (I): HA 3.959 3.959 3.701 0.258 RESID 37 (I): C 178.085 178.085 178.030 0.055 RESID 37 (I): CA 64.734 64.734 63.720 1.014 RESID 37 (I): CB 37.781 37.781 36.409 1.372 RESID 37 (I): H 8.229 8.229 7.653 0.576 RESID 38 (R): N 122.344 122.344 119.961 2.383 RESID 38 (R): HA 3.968 3.968 4.065 -0.097 RESID 38 (R): C 179.165 179.165 178.993 0.172 RESID 38 (R): CA 59.921 59.921 59.404 0.517 RESID 38 (R): CB 30.663 30.663 30.212 0.451 RESID 38 (R): H 7.664 7.664 7.413 0.251 RESID 39 (L): N 117.479 117.479 119.582 -2.103 RESID 39 (L): HA 4.026 4.026 3.984 0.042 RESID 39 (L): C 181.316 181.316 179.030 2.286 RESID 39 (L): CA 57.580 57.580 57.676 -0.096 RESID 39 (L): CB 43.384 43.384 41.915 1.469 RESID 39 (L): H 8.629 8.629 7.641 0.988 RESID 40 (M): N 126.468 126.468 116.482 9.986 RESID 40 (M): HA 3.957 3.957 4.170 -0.213 RESID 40 (M): C 178.466 178.466 178.812 -0.346 RESID 40 (M): CA 60.109 60.109 58.799 1.310 RESID 40 (M): CB 34.065 34.065 32.417 1.648 RESID 40 (M): H 9.112 9.112 8.276 0.836 RESID 41 (K): N 119.282 119.282 119.313 -0.031 RESID 41 (K): HA 4.040 4.040 4.080 -0.040 RESID 41 (K): C 178.805 178.805 178.039 0.766 RESID 41 (K): CA 59.215 59.215 58.759 0.456 RESID 41 (K): CB 32.127 32.127 32.240 -0.113 RESID 41 (K): H 7.721 7.721 7.613 0.108 RESID 42 (I): N 114.582 114.582 119.235 -4.653 RESID 42 (I): HA 4.150 4.150 4.098 0.052 RESID 42 (I): C 177.365 177.365 178.053 -0.688 RESID 42 (I): CA 62.717 62.717 62.727 -0.010 RESID 42 (I): CB 38.830 38.830 37.784 1.046 RESID 42 (I): H 7.804 7.804 7.690 0.114 RESID 43 (T): N 107.511 107.511 112.214 -4.703 RESID 43 (T): HA 4.536 4.536 4.254 0.282 RESID 43 (T): C 176.120 176.120 176.144 -0.024 RESID 43 (T): CA 63.136 63.136 63.510 -0.374 RESID 43 (T): CB 72.060 72.060 69.817 2.243 RESID 43 (T): H 8.313 8.313 8.048 0.265 RESID 44 (G): N 111.235 111.235 111.125 0.110 RESID 44 (G): C 174.134 174.134 174.512 -0.378 RESID 44 (G): CA 45.805 45.805 45.126 0.679 RESID 44 (G): H 8.055 8.055 7.817 0.238 RESID 45 (L): N 120.586 120.586 119.970 0.616 RESID 45 (L): HA 4.505 4.505 4.557 -0.052 RESID 45 (L): C 176.634 176.634 177.306 -0.672 RESID 45 (L): CA 53.757 53.757 53.443 0.314 RESID 45 (L): CB 43.306 43.306 44.267 -0.961 RESID 45 (L): H 7.708 7.708 7.581 0.127 RESID 46 (T): N 109.308 109.308 109.880 -0.572 RESID 46 (T): HA 4.325 4.325 4.575 -0.250 RESID 46 (T): C 175.215 175.215 175.545 -0.330 RESID 46 (T): CA 60.914 60.914 60.788 0.127 RESID 46 (T): CB 71.237 71.237 70.956 0.281 RESID 46 (T): H 8.570 8.570 8.387 0.183 RESID 47 (K): N 121.342 121.342 123.752 -2.410 RESID 47 (K): HA 3.685 3.685 3.989 -0.304 RESID 47 (K): C 178.805 178.805 178.444 0.361 RESID 47 (K): CA 60.792 60.792 60.283 0.509 RESID 47 (K): CB 32.334 32.334 32.096 0.238 RESID 47 (K): H 8.797 8.797 8.539 0.258 RESID 48 (G): N 104.143 104.143 107.121 -2.978 RESID 48 (G): C 177.149 177.149 176.269 0.880 RESID 48 (G): CA 46.889 46.889 47.066 -0.177 RESID 48 (G): H 8.715 8.715 8.528 0.187 RESID 49 (E): N 121.943 121.943 122.300 -0.357 RESID 49 (E): HA 4.090 4.090 4.007 0.083 RESID 49 (E): C 179.886 179.886 179.341 0.545 RESID 49 (E): CA 59.183 59.183 59.218 -0.035 RESID 49 (E): CB 30.690 30.690 29.593 1.097 RESID 49 (E): H 7.851 7.851 7.678 0.173 RESID 50 (I): N 121.748 121.748 120.212 1.536 RESID 50 (I): HA 3.760 3.760 3.831 -0.071 RESID 50 (I): C 177.735 177.735 178.065 -0.330 RESID 50 (I): CA 66.118 66.118 65.434 0.683 RESID 50 (I): CB 38.112 38.112 37.803 0.309 RESID 50 (I): H 8.224 8.224 7.839 0.385 RESID 51 (K): N 119.119 119.119 119.790 -0.671 RESID 51 (K): HA 4.061 4.061 4.104 -0.043 RESID 51 (K): C 179.526 179.526 179.415 0.111 RESID 51 (K): CA 61.120 61.120 59.856 1.264 RESID 51 (K): CB 31.896 31.896 32.077 -0.181 RESID 51 (K): H 8.842 8.842 8.042 0.800 RESID 52 (K): N 120.252 120.252 119.700 0.552 RESID 52 (K): HA 4.194 4.194 4.158 0.036 RESID 52 (K): C 176.830 176.830 178.623 -1.793 RESID 52 (K): CA 58.750 58.750 58.961 -0.211 RESID 52 (K): CB 32.387 32.387 31.836 0.551 RESID 52 (K): H 8.208 8.208 7.953 0.255 RESID 53 (W): N 120.333 120.333 121.947 -1.614 RESID 53 (W): HA 4.189 4.189 4.241 -0.052 RESID 53 (W): C 180.266 180.266 178.322 1.944 RESID 53 (W): CA 62.719 62.719 61.571 1.148 RESID 53 (W): CB 28.154 28.154 29.317 -1.163 RESID 53 (W): H 8.132 8.132 7.913 0.219 RESID 54 (F): N 120.742 120.742 116.698 4.044 RESID 54 (F): HA 3.714 3.714 3.971 -0.257 RESID 54 (F): C 177.488 177.488 177.897 -0.409 RESID 54 (F): CA 63.893 63.893 62.343 1.550 RESID 54 (F): CB 39.402 39.402 38.821 0.581 RESID 54 (F): H 8.903 8.903 8.460 0.443 RESID 55 (S): N 113.136 113.136 115.784 -2.648 RESID 55 (S): HA 4.063 4.063 4.074 -0.011 RESID 55 (S): C 177.571 177.571 176.248 1.323 RESID 55 (S): CA 62.419 62.419 62.999 -0.580 RESID 55 (S): CB 62.673 62.673 62.941 -0.268 RESID 55 (S): H 8.136 8.136 7.907 0.229 RESID 56 (D): N 122.871 122.871 121.552 1.319 RESID 56 (D): HA 4.298 4.298 4.415 -0.117 RESID 56 (D): C 178.085 178.085 178.329 -0.244 RESID 56 (D): CA 56.963 56.963 57.351 -0.388 RESID 56 (D): CB 39.721 39.721 40.743 -1.022 RESID 56 (D): H 9.091 9.091 7.942 1.149 RESID 57 (T): N 118.957 118.957 116.654 2.303 RESID 57 (T): HA 3.335 3.335 3.879 -0.544 RESID 57 (T): C 175.925 175.925 175.980 -0.055 RESID 57 (T): CA 67.064 67.064 65.419 1.645 RESID 57 (T): CB 67.387 67.387 67.627 -0.240 RESID 57 (T): H 7.926 7.926 7.651 0.275 RESID 58 (R): N 120.980 120.980 121.573 -0.593 RESID 58 (R): HA 4.201 4.201 4.245 -0.044 RESID 58 (R): C 179.536 179.536 178.604 0.932 RESID 58 (R): CA 59.976 59.976 58.939 1.037 RESID 58 (R): CB 31.394 31.394 29.766 1.628 RESID 58 (R): H 8.139 8.139 7.958 0.181 RESID 59 (Y): N 119.449 119.449 120.317 -0.868 RESID 59 (Y): HA 4.144 4.144 4.294 -0.150 RESID 59 (Y): C 178.075 178.075 177.127 0.948 RESID 59 (Y): CA 61.320 61.320 60.616 0.704 RESID 59 (Y): CB 38.002 38.002 38.283 -0.281 RESID 59 (Y): H 8.004 8.004 7.551 0.453 RESID 60 (N): N 118.169 118.169 118.034 0.135 RESID 60 (N): HA 4.354 4.354 4.147 0.207 RESID 60 (N): C 177.005 177.005 177.704 -0.699 RESID 60 (N): CA 55.160 55.160 55.675 -0.515 RESID 60 (N): CB 38.292 38.292 38.173 0.119 RESID 60 (N): H 8.354 8.354 7.926 0.428 RESID 61 (Q): N 118.671 118.671 116.223 2.448 RESID 61 (Q): HA 4.141 4.141 4.154 -0.013 RESID 61 (Q): C 177.046 177.046 176.360 0.686 RESID 61 (Q): CA 57.217 57.217 56.510 0.707 RESID 61 (Q): CB 28.466 28.466 28.702 -0.236 RESID 61 (Q): H 7.971 7.971 7.697 0.274 RESID 62 (R): N 119.140 119.140 113.471 5.669 RESID 62 (R): HA 4.189 4.189 4.434 -0.245 RESID 62 (R): C 176.655 176.655 175.121 1.534 RESID 62 (R): CA 57.462 57.462 54.369 3.093 RESID 62 (R): CB 29.896 29.896 30.549 -0.653 RESID 62 (R): H 7.690 7.690 7.420 0.270 RESID 63 (N): N 117.472 117.472 122.353 -4.881 RESID 63 (N): HA 4.734 4.734 3.743 0.991 RESID 63 (N): C 175.194 175.194 175.202 -0.008 RESID 63 (N): CA 53.141 53.141 54.173 -1.032 RESID 63 (N): CB 38.875 38.875 36.848 2.027 RESID 63 (N): H 8.003 8.003 7.541 0.462 RESID 64 (S): N 115.768 115.768 116.746 -0.978 RESID 64 (S): HA 4.402 4.402 4.186 0.216 RESID 64 (S): C 174.721 174.721 173.473 1.248 RESID 64 (S): CA 58.758 58.758 60.097 -1.339 RESID 64 (S): CB 63.620 63.620 62.487 1.133 RESID 64 (S): H 7.942 7.942 8.339 -0.397 RESID 65 (K): N 122.579 122.579 121.079 1.500 RESID 65 (K): HA 4.310 4.310 4.550 -0.240 RESID 65 (K): C 176.665 176.665 176.169 0.496 RESID 65 (K): CA 56.366 56.366 55.577 0.790 RESID 65 (K): CB 33.054 33.054 33.684 -0.629 RESID 65 (K): H 8.319 8.319 7.468 0.851 RESID 66 (S): N 115.560 115.560 119.482 -3.922 RESID 66 (S): HA 4.425 4.425 4.310 0.115 RESID 66 (S): CA 58.577 58.577 59.767 -1.190 RESID 66 (S): CB 63.670 63.670 63.318 0.352 RESID 66 (S): H 8.184 8.184 8.595 -0.411 RESID 67 (N): HA 4.703 4.703 4.458 0.245 RESID 67 (N): C 175.196 175.196 176.612 -1.416 RESID 67 (N): CA 53.417 53.417 53.866 -0.449 RESID 67 (N): CB 38.593 38.593 37.675 0.918 RESID 68 (Q): N 120.106 120.106 120.302 -0.196 RESID 68 (Q): HA 4.303 4.303 4.168 0.136 RESID 68 (Q): C 175.708 175.708 175.788 -0.080 RESID 68 (Q): CA 56.172 56.172 57.428 -1.256 RESID 68 (Q): CB 29.172 29.172 29.052 0.120 RESID 68 (Q): H 8.283 8.283 8.704 -0.421 RESID 69 (C): N 119.599 119.599 116.998 2.601 RESID 69 (C): HA 4.404 4.404 4.284 0.120 RESID 69 (C): C 174.412 174.412 174.961 -0.549 RESID 69 (C): CA 58.693 58.693 58.947 -0.254 RESID 69 (C): CB 27.610 27.610 27.327 0.283 RESID 69 (C): H 8.313 8.313 8.241 0.072 RESID 70 (L): N 123.832 123.832 123.117 0.715 RESID 70 (L): HA 4.267 4.267 4.216 0.051 RESID 70 (L): C 176.645 176.645 177.548 -0.903 RESID 70 (L): CA 55.283 55.283 56.653 -1.370 RESID 70 (L): CB 42.259 42.259 42.068 0.191 RESID 70 (L): H 8.201 8.201 8.069 0.132 RESID 71 (H): N 119.423 119.423 118.969 0.454 RESID 71 (H): HA 4.648 4.648 4.605 0.043 RESID 71 (H): C 174.494 174.494 174.423 0.071 RESID 71 (H): CA 55.424 55.424 54.531 0.893 RESID 71 (H): CB 29.687 29.687 28.824 0.863 RESID 71 (H): H 8.308 8.308 8.303 0.005 RESID 72 (L): N 122.990 122.990 126.728 -3.738 RESID 72 (L): HA 4.333 4.333 4.250 0.083 RESID 72 (L): C 176.645 176.645 177.124 -0.479 RESID 72 (L): CA 54.981 54.981 54.441 0.540 RESID 72 (L): CB 42.181 42.181 41.372 0.809 RESID 72 (L): H 8.146 8.146 8.366 -0.220 RESID 73 (N): HA 4.733 4.733 4.695 0.038 RESID 73 (N): C 173.774 173.774 173.916 -0.142 RESID 73 (N): CA 53.033 53.033 53.082 -0.049 RESID 73 (N): CB 38.928 38.928 38.187 0.742 RESID 73 (N): H 8.428 8.428 8.897 -0.469 N HA C CA CB H RESID 5 (D): -4.668 0.348 0.933 0.169 0.115 -0.015 RESID 6 (S): 0.803 0.177 0.772 0.739 0.267 -0.135 RESID 7 (F): 1.846 0.007 -0.739 0.722 -0.327 0.193 RESID 8 (G): -0.400 ----- 0.349 0.869 ----- -0.289 RESID 9 (I): -3.149 0.063 0.343 0.114 1.129 0.371 RESID 10 (R): -2.038 -0.223 -0.507 1.047 0.421 0.348 RESID 11 (A): 1.522 -0.055 0.397 0.564 0.412 0.239 RESID 12 (K): 0.190 0.105 1.006 -0.369 1.433 0.302 RESID 13 (K): -4.749 0.021 -0.005 0.817 -0.388 0.414 RESID 14 (T): -2.125 0.079 -0.755 -0.719 0.419 0.381 RESID 15 (K): -0.366 -0.112 -0.119 0.520 0.239 0.094 RESID 16 (E): 0.741 -0.014 0.760 0.329 -0.106 0.351 RESID 17 (Q): -0.387 -0.018 -0.555 -0.038 -0.049 0.329 RESID 18 (L): -2.273 -0.007 -0.028 0.067 -0.196 0.085 RESID 19 (A): -0.749 0.086 0.509 -0.155 -0.005 0.488 RESID 20 (E): -2.961 0.056 0.258 -1.106 -0.293 -0.606 RESID 21 (L): 0.773 -0.371 -1.466 0.636 -2.694 -0.201 RESID 22 (K): -2.458 -0.201 -0.474 0.635 -0.212 0.594 RESID 23 (V): -2.020 -0.060 0.024 0.007 0.716 -0.587 RESID 24 (S): -2.017 -0.021 0.588 -0.102 -0.362 -0.633 RESID 25 (Y): -2.267 -0.671 -0.605 0.396 -0.327 0.874 RESID 26 (L): -2.709 -0.039 0.517 -0.083 -0.115 -0.250 RESID 27 (K): -0.140 -0.007 0.517 0.416 -0.702 -0.465 RESID 28 (N): 0.214 -0.411 -0.300 1.119 -1.561 0.053 RESID 29 (Q): 4.477 0.330 -0.257 0.400 -0.096 -0.154 RESID 30 (F): -0.534 -0.057 ----- -0.609 -1.078 0.470 RESID 31 (P): ----- -0.402 1.500 -0.043 -1.585 ----- RESID 32 (H): 0.804 0.034 -0.008 -0.738 0.413 -0.115 RESID 33 (D): 0.754 -0.066 0.465 0.334 -0.109 -0.233 RESID 34 (S): -0.453 -0.195 -0.008 -0.918 -0.795 1.219 RESID 35 (E): 3.392 0.771 -0.999 -2.007 -0.661 -0.824 RESID 36 (I): 0.704 -0.138 -0.180 -0.154 -1.909 -0.169 RESID 37 (I): -0.153 0.258 0.055 1.014 1.372 0.576 RESID 38 (R): 2.383 -0.097 0.172 0.517 0.451 0.251 RESID 39 (L): -2.103 0.042 2.286 -0.096 1.469 0.988 RESID 40 (M): 9.986 -0.213 -0.346 1.310 1.648 0.836 RESID 41 (K): -0.031 -0.040 0.766 0.456 -0.113 0.108 RESID 42 (I): -4.653 0.052 -0.688 -0.010 1.046 0.114 RESID 43 (T): -4.703 0.282 -0.024 -0.374 2.243 0.265 RESID 44 (G): 0.110 ----- -0.378 0.679 ----- 0.238 RESID 45 (L): 0.616 -0.052 -0.672 0.314 -0.961 0.127 RESID 46 (T): -0.572 -0.250 -0.330 0.127 0.281 0.183 RESID 47 (K): -2.410 -0.304 0.361 0.509 0.238 0.258 RESID 48 (G): -2.978 ----- 0.880 -0.177 ----- 0.187 RESID 49 (E): -0.357 0.083 0.545 -0.035 1.097 0.173 RESID 50 (I): 1.536 -0.071 -0.330 0.683 0.309 0.385 RESID 51 (K): -0.671 -0.043 0.111 1.264 -0.181 0.800 RESID 52 (K): 0.552 0.036 -1.793 -0.211 0.551 0.255 RESID 53 (W): -1.614 -0.052 1.944 1.148 -1.163 0.219 RESID 54 (F): 4.044 -0.257 -0.409 1.550 0.581 0.443 RESID 55 (S): -2.648 -0.011 1.323 -0.580 -0.268 0.229 RESID 56 (D): 1.319 -0.117 -0.244 -0.388 -1.022 1.149 RESID 57 (T): 2.303 -0.544 -0.055 1.645 -0.240 0.275 RESID 58 (R): -0.593 -0.044 0.932 1.037 1.628 0.181 RESID 59 (Y): -0.868 -0.150 0.948 0.704 -0.281 0.453 RESID 60 (N): 0.135 0.207 -0.699 -0.515 0.119 0.428 RESID 61 (Q): 2.448 -0.013 0.686 0.707 -0.236 0.274 RESID 62 (R): 5.669 -0.245 1.534 3.093 -0.653 0.270 RESID 63 (N): -4.881 0.991 -0.008 -1.032 2.027 0.462 RESID 64 (S): -0.978 0.216 1.248 -1.339 1.133 -0.397 RESID 65 (K): 1.500 -0.240 0.496 0.790 -0.629 0.851 RESID 66 (S): -3.922 0.115 ----- -1.190 0.352 -0.411 RESID 67 (N): ----- 0.245 -1.416 -0.449 0.918 ----- RESID 68 (Q): -0.196 0.136 -0.080 -1.256 0.120 -0.421 RESID 69 (C): 2.601 0.120 -0.549 -0.254 0.283 0.072 RESID 70 (L): 0.715 0.051 -0.903 -1.370 0.191 0.132 RESID 71 (H): 0.454 0.043 0.071 0.893 0.863 0.005 RESID 72 (L): -3.738 0.083 -0.479 0.540 0.809 -0.220 RESID 73 (N): ----- 0.038 -0.142 -0.049 0.742 -0.469 DATA CS_STAT_INFO N RMS: 2.624 ppm Count: 66 Average Difference: 0.332 +/- 2.622 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 67 Average Difference: 0.016 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.775 ppm Count: 68 Average Difference: -0.109 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.844 ppm Count: 70 Average Difference: -0.186 +/- 0.829 ppm DATA CS_STAT_INFO CB RMS: 0.909 ppm Count: 67 Average Difference: -0.112 +/- 0.908 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 67 Average Difference: -0.170 +/- 0.421 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.440 -0.056 RESID 4 (P): C 176.388 176.388 175.425 0.963 RESID 4 (P): CA 63.097 63.097 62.953 0.144 RESID 4 (P): CB 32.056 32.056 30.598 1.458 RESID 5 (D): N 120.482 120.482 122.692 -2.210 RESID 5 (D): HA 4.544 4.544 4.665 -0.121 RESID 5 (D): C 176.336 176.336 174.482 1.854 RESID 5 (D): CA 54.322 54.322 54.872 -0.550 RESID 5 (D): CB 41.006 41.006 39.239 1.767 RESID 5 (D): H 8.415 8.415 7.708 0.707 RESID 6 (S): N 115.481 115.481 115.544 -0.063 RESID 6 (S): HA 4.326 4.326 4.421 -0.095 RESID 6 (S): C 174.494 174.494 172.798 1.696 RESID 6 (S): CA 58.559 58.559 58.798 -0.239 RESID 6 (S): CB 63.461 63.461 63.741 -0.280 RESID 6 (S): H 8.146 8.146 7.417 0.729 RESID 7 (F): N 121.475 121.475 124.347 -2.872 RESID 7 (F): HA 4.559 4.559 4.707 -0.148 RESID 7 (F): C 176.285 176.285 176.138 0.147 RESID 7 (F): CA 58.227 58.227 58.068 0.159 RESID 7 (F): CB 39.213 39.213 41.294 -2.081 RESID 7 (F): H 8.236 8.236 8.529 -0.293 RESID 8 (G): N 109.715 109.715 113.314 -3.599 RESID 8 (G): C 174.124 174.124 174.878 -0.754 RESID 8 (G): CA 45.366 45.366 44.661 0.705 RESID 8 (G): H 8.256 8.256 8.844 -0.588 RESID 9 (I): N 120.361 120.361 124.416 -4.055 RESID 9 (I): HA 4.112 4.112 4.159 -0.047 RESID 9 (I): C 176.429 176.429 175.832 0.597 RESID 9 (I): CA 61.453 61.453 61.052 0.401 RESID 9 (I): CB 38.386 38.386 35.649 2.737 RESID 9 (I): H 7.975 7.975 8.070 -0.095 RESID 10 (R): N 124.698 124.698 129.173 -4.475 RESID 10 (R): HA 4.326 4.326 4.522 -0.196 RESID 10 (R): C 175.925 175.925 176.339 -0.414 RESID 10 (R): CA 55.824 55.824 55.791 0.033 RESID 10 (R): CB 30.482 30.482 31.186 -0.704 RESID 10 (R): H 8.407 8.407 8.022 0.385 RESID 11 (A): N 124.966 124.966 124.225 0.741 RESID 11 (A): HA 4.273 4.273 4.483 -0.210 RESID 11 (A): C 177.715 177.715 177.485 0.230 RESID 11 (A): CA 52.525 52.525 52.112 0.413 RESID 11 (A): CB 19.094 19.094 19.189 -0.095 RESID 11 (A): H 8.257 8.257 8.314 -0.057 RESID 12 (K): N 120.850 120.850 120.193 0.657 RESID 12 (K): HA 4.325 4.325 4.260 0.065 RESID 12 (K): C 176.655 176.655 175.997 0.658 RESID 12 (K): CA 56.114 56.114 55.272 0.842 RESID 12 (K): CB 32.985 32.985 31.256 1.729 RESID 12 (K): H 8.217 8.217 7.754 0.463 RESID 13 (K): N 122.258 122.258 128.339 -6.081 RESID 13 (K): HA 4.608 4.608 4.420 0.188 RESID 13 (K): C 177.005 177.005 177.087 -0.082 RESID 13 (K): CA 55.875 55.875 56.364 -0.489 RESID 13 (K): CB 33.731 33.731 32.514 1.217 RESID 13 (K): H 8.317 8.317 8.184 0.133 RESID 14 (T): N 113.409 113.409 118.458 -5.049 RESID 14 (T): HA 4.387 4.387 4.408 -0.021 RESID 14 (T): C 175.215 175.215 175.520 -0.305 RESID 14 (T): CA 61.057 61.057 61.873 -0.816 RESID 14 (T): CB 70.754 70.754 70.620 0.134 RESID 14 (T): H 8.747 8.747 8.320 0.427 RESID 15 (K): N 120.711 120.711 122.921 -2.210 RESID 15 (K): HA 3.963 3.963 3.930 0.033 RESID 15 (K): C 178.898 178.898 178.518 0.380 RESID 15 (K): CA 59.587 59.587 59.991 -0.404 RESID 15 (K): CB 32.016 32.016 32.302 -0.286 RESID 15 (K): H 8.804 8.804 8.897 -0.093 RESID 16 (E): N 119.447 119.447 117.312 2.135 RESID 16 (E): HA 4.043 4.043 4.039 0.004 RESID 16 (E): C 179.536 179.536 178.905 0.631 RESID 16 (E): CA 60.111 60.111 59.390 0.721 RESID 16 (E): CB 28.697 28.697 28.963 -0.266 RESID 16 (E): H 8.715 8.715 8.555 0.160 RESID 17 (Q): N 119.610 119.610 119.041 0.569 RESID 17 (Q): HA 3.861 3.861 3.930 -0.069 RESID 17 (Q): C 177.725 177.725 178.242 -0.517 RESID 17 (Q): CA 58.885 58.885 58.563 0.322 RESID 17 (Q): CB 28.701 28.701 28.897 -0.196 RESID 17 (Q): H 7.811 7.811 7.319 0.492 RESID 18 (L): N 116.893 116.893 119.793 -2.900 RESID 18 (L): HA 3.584 3.584 3.515 0.069 RESID 18 (L): C 178.250 178.250 178.747 -0.497 RESID 18 (L): CA 57.228 57.228 57.529 -0.300 RESID 18 (L): CB 41.663 41.663 41.309 0.354 RESID 18 (L): H 8.190 8.190 8.177 0.013 RESID 19 (A): N 120.561 120.561 121.247 -0.686 RESID 19 (A): HA 3.987 3.987 3.886 0.101 RESID 19 (A): C 180.071 180.071 179.447 0.624 RESID 19 (A): CA 55.131 55.131 55.754 -0.623 RESID 19 (A): CB 17.921 17.921 17.778 0.143 RESID 19 (A): H 8.013 8.013 7.723 0.290 RESID 20 (E): N 115.648 115.648 117.888 -2.240 RESID 20 (E): HA 4.037 4.037 4.046 -0.009 RESID 20 (E): C 179.526 179.526 179.053 0.473 RESID 20 (E): CA 57.944 57.944 58.762 -0.818 RESID 20 (E): CB 28.860 28.860 28.945 -0.085 RESID 20 (E): H 7.165 7.165 8.088 -0.923 RESID 21 (L): N 120.140 120.140 119.722 0.418 RESID 21 (L): HA 3.558 3.558 3.717 -0.159 RESID 21 (L): C 177.344 177.344 178.646 -1.302 RESID 21 (L): CA 57.911 57.911 57.044 0.867 RESID 21 (L): CB 37.832 37.832 40.333 -2.501 RESID 21 (L): H 7.428 7.428 7.164 0.264 RESID 22 (K): N 117.352 117.352 120.361 -3.009 RESID 22 (K): HA 3.976 3.976 4.309 -0.333 RESID 22 (K): C 178.805 178.805 179.210 -0.405 RESID 22 (K): CA 60.282 60.282 59.953 0.329 RESID 22 (K): CB 32.174 32.174 32.408 -0.235 RESID 22 (K): H 8.021 8.021 7.757 0.264 RESID 23 (V): N 117.470 117.470 118.398 -0.928 RESID 23 (V): HA 3.697 3.697 3.734 -0.037 RESID 23 (V): C 178.291 178.291 177.914 0.377 RESID 23 (V): CA 66.421 66.421 65.995 0.426 RESID 23 (V): CB 31.710 31.710 31.380 0.330 RESID 23 (V): H 7.618 7.618 7.773 -0.155 RESID 24 (S): N 113.371 113.371 115.290 -1.919 RESID 24 (S): HA 4.247 4.247 4.211 0.036 RESID 24 (S): C 177.015 177.015 176.441 0.574 RESID 24 (S): CA 61.550 61.550 61.838 -0.288 RESID 24 (S): CB 62.987 62.987 63.377 -0.390 RESID 24 (S): H 7.340 7.340 7.650 -0.310 RESID 25 (Y): N 120.532 120.532 123.357 -2.825 RESID 25 (Y): HA 4.252 4.252 4.703 -0.451 RESID 25 (Y): C 176.470 176.470 177.387 -0.917 RESID 25 (Y): CA 61.795 61.795 61.399 0.396 RESID 25 (Y): CB 38.611 38.611 39.022 -0.410 RESID 25 (Y): H 8.888 8.888 8.149 0.739 RESID 26 (L): N 115.079 115.079 117.647 -2.568 RESID 26 (L): HA 4.035 4.035 4.052 -0.017 RESID 26 (L): C 179.021 179.021 178.320 0.701 RESID 26 (L): CA 56.850 56.850 56.862 -0.012 RESID 26 (L): CB 41.983 41.983 41.759 0.224 RESID 26 (L): H 7.953 7.953 8.334 -0.381 RESID 27 (K): N 119.058 119.058 117.778 1.280 RESID 27 (K): HA 4.169 4.169 4.333 -0.164 RESID 27 (K): C 177.375 177.375 176.197 1.178 RESID 27 (K): CA 58.501 58.501 57.092 1.409 RESID 27 (K): CB 32.633 32.633 33.742 -1.109 RESID 27 (K): H 7.503 7.503 7.736 -0.233 RESID 28 (N): N 116.296 116.296 116.579 -0.283 RESID 28 (N): HA 4.520 4.520 4.707 -0.187 RESID 28 (N): C 174.134 174.134 174.667 -0.533 RESID 28 (N): CA 53.705 53.705 52.249 1.456 RESID 28 (N): CB 39.366 39.366 40.273 -0.907 RESID 28 (N): H 8.163 8.163 8.145 0.018 RESID 29 (Q): N 123.819 123.819 121.071 2.748 RESID 29 (Q): HA 3.850 3.850 3.681 0.169 RESID 29 (Q): C 173.785 173.785 173.628 0.157 RESID 29 (Q): CA 57.602 57.602 57.595 0.007 RESID 29 (Q): CB 28.230 28.230 28.633 -0.403 RESID 29 (Q): H 8.560 8.560 8.418 0.142 RESID 30 (F): N 116.997 116.997 117.075 -0.078 RESID 30 (F): HA 4.742 4.742 4.772 -0.030 RESID 30 (F): CA 53.470 53.470 53.510 -0.040 RESID 30 (F): CB 39.136 39.136 38.748 0.388 RESID 30 (F): H 8.014 8.014 7.551 0.463 RESID 31 (P): HA 3.979 3.979 4.705 -0.726 RESID 31 (P): C 177.285 177.285 176.049 1.236 RESID 31 (P): CA 62.264 62.264 61.772 0.492 RESID 31 (P): CB 30.777 30.777 33.978 -3.201 RESID 32 (H): N 120.779 120.779 118.551 2.228 RESID 32 (H): HA 4.575 4.575 4.637 -0.062 RESID 32 (H): C 176.601 176.601 176.417 0.184 RESID 32 (H): CA 55.416 55.416 56.513 -1.097 RESID 32 (H): CB 31.396 31.396 31.600 -0.204 RESID 32 (H): H 8.401 8.401 8.586 -0.185 RESID 33 (D): N 124.390 124.390 125.035 -0.645 RESID 33 (D): HA 4.276 4.276 4.358 -0.082 RESID 33 (D): C 178.064 178.064 177.844 0.220 RESID 33 (D): CA 58.486 58.486 58.033 0.453 RESID 33 (D): CB 40.451 40.451 40.862 -0.411 RESID 33 (D): H 8.691 8.691 8.870 -0.179 RESID 34 (S): N 114.256 114.256 115.462 -1.206 RESID 34 (S): HA 4.109 4.109 4.156 -0.047 RESID 34 (S): C 176.645 176.645 176.175 0.470 RESID 34 (S): CA 60.282 60.282 61.229 -0.947 RESID 34 (S): CB 61.931 61.931 62.865 -0.935 RESID 34 (S): H 9.494 9.494 8.632 0.862 RESID 35 (E): N 126.075 126.075 122.437 3.638 RESID 35 (E): HA 4.903 4.903 4.144 0.759 RESID 35 (E): C 177.715 177.715 178.753 -1.038 RESID 35 (E): CA 56.884 56.884 59.241 -2.357 RESID 35 (E): CB 28.521 28.521 29.518 -0.997 RESID 35 (E): H 7.493 7.493 8.278 -0.785 RESID 36 (I): N 120.906 120.906 120.036 0.870 RESID 36 (I): HA 3.603 3.603 3.810 -0.207 RESID 36 (I): C 177.725 177.725 178.241 -0.516 RESID 36 (I): CA 64.945 64.945 65.086 -0.141 RESID 36 (I): CB 35.873 35.873 37.983 -2.110 RESID 36 (I): H 7.697 7.697 7.869 -0.172 RESID 37 (I): N 119.451 119.451 119.887 -0.436 RESID 37 (I): HA 3.959 3.959 3.594 0.365 RESID 37 (I): C 178.085 178.085 177.956 0.129 RESID 37 (I): CA 64.734 64.734 65.442 -0.708 RESID 37 (I): CB 37.781 37.781 37.411 0.370 RESID 37 (I): H 8.229 8.229 7.851 0.378 RESID 38 (R): N 122.344 122.344 120.127 2.217 RESID 38 (R): HA 3.968 3.968 4.077 -0.109 RESID 38 (R): C 179.165 179.165 178.701 0.464 RESID 38 (R): CA 59.921 59.921 59.458 0.463 RESID 38 (R): CB 30.663 30.663 30.156 0.507 RESID 38 (R): H 7.664 7.664 7.659 0.005 RESID 39 (L): N 117.479 117.479 120.080 -2.601 RESID 39 (L): HA 4.026 4.026 3.904 0.122 RESID 39 (L): C 181.316 181.316 179.139 2.177 RESID 39 (L): CA 57.580 57.580 57.770 -0.190 RESID 39 (L): CB 43.384 43.384 41.728 1.656 RESID 39 (L): H 8.629 8.629 8.012 0.617 RESID 40 (M): N 126.468 126.468 117.655 8.813 RESID 40 (M): HA 3.957 3.957 4.043 -0.086 RESID 40 (M): C 178.466 178.466 178.740 -0.274 RESID 40 (M): CA 60.109 60.109 59.324 0.785 RESID 40 (M): CB 34.065 34.065 32.205 1.860 RESID 40 (M): H 9.112 9.112 8.073 1.039 RESID 41 (K): N 119.282 119.282 119.184 0.098 RESID 41 (K): HA 4.040 4.040 4.102 -0.062 RESID 41 (K): C 178.805 178.805 178.614 0.191 RESID 41 (K): CA 59.215 59.215 58.554 0.660 RESID 41 (K): CB 32.127 32.127 32.017 0.110 RESID 41 (K): H 7.721 7.721 7.434 0.287 RESID 42 (I): N 114.582 114.582 119.439 -4.857 RESID 42 (I): HA 4.150 4.150 3.986 0.164 RESID 42 (I): C 177.365 177.365 178.140 -0.775 RESID 42 (I): CA 62.717 62.717 63.239 -0.522 RESID 42 (I): CB 38.830 38.830 37.553 1.277 RESID 42 (I): H 7.804 7.804 8.006 -0.202 RESID 43 (T): N 107.511 107.511 111.954 -4.443 RESID 43 (T): HA 4.536 4.536 4.219 0.317 RESID 43 (T): C 176.120 176.120 176.111 0.009 RESID 43 (T): CA 63.136 63.136 63.500 -0.364 RESID 43 (T): CB 72.060 72.060 69.920 2.140 RESID 43 (T): H 8.313 8.313 8.114 0.199 RESID 44 (G): N 111.235 111.235 109.810 1.425 RESID 44 (G): C 174.134 174.134 174.540 -0.406 RESID 44 (G): CA 45.805 45.805 44.835 0.970 RESID 44 (G): H 8.055 8.055 7.830 0.225 RESID 45 (L): N 120.586 120.586 120.230 0.356 RESID 45 (L): HA 4.505 4.505 4.694 -0.189 RESID 45 (L): C 176.634 176.634 176.680 -0.046 RESID 45 (L): CA 53.757 53.757 53.914 -0.157 RESID 45 (L): CB 43.306 43.306 42.870 0.436 RESID 45 (L): H 7.708 7.708 7.758 -0.050 RESID 46 (T): N 109.308 109.308 106.646 2.662 RESID 46 (T): HA 4.325 4.325 4.504 -0.179 RESID 46 (T): C 175.215 175.215 175.500 -0.285 RESID 46 (T): CA 60.914 60.914 60.570 0.344 RESID 46 (T): CB 71.237 71.237 70.602 0.635 RESID 46 (T): H 8.570 8.570 7.945 0.625 RESID 47 (K): N 121.342 121.342 122.473 -1.131 RESID 47 (K): HA 3.685 3.685 4.054 -0.369 RESID 47 (K): C 178.805 178.805 178.823 -0.018 RESID 47 (K): CA 60.792 60.792 59.529 1.263 RESID 47 (K): CB 32.334 32.334 32.146 0.188 RESID 47 (K): H 8.797 8.797 8.792 0.005 RESID 48 (G): N 104.143 104.143 106.164 -2.021 RESID 48 (G): C 177.149 177.149 176.290 0.859 RESID 48 (G): CA 46.889 46.889 46.754 0.135 RESID 48 (G): H 8.715 8.715 7.973 0.742 RESID 49 (E): N 121.943 121.943 122.321 -0.378 RESID 49 (E): HA 4.090 4.090 4.098 -0.008 RESID 49 (E): C 179.886 179.886 179.244 0.642 RESID 49 (E): CA 59.183 59.183 58.741 0.442 RESID 49 (E): CB 30.690 30.690 29.146 1.544 RESID 49 (E): H 7.851 7.851 7.673 0.178 RESID 50 (I): N 121.748 121.748 120.090 1.658 RESID 50 (I): HA 3.760 3.760 3.641 0.119 RESID 50 (I): C 177.735 177.735 177.971 -0.236 RESID 50 (I): CA 66.118 66.118 65.154 0.964 RESID 50 (I): CB 38.112 38.112 37.630 0.482 RESID 50 (I): H 8.224 8.224 7.658 0.566 RESID 51 (K): N 119.119 119.119 120.058 -0.939 RESID 51 (K): HA 4.061 4.061 4.491 -0.430 RESID 51 (K): C 179.526 179.526 179.258 0.268 RESID 51 (K): CA 61.120 61.120 58.560 2.560 RESID 51 (K): CB 31.896 31.896 32.022 -0.126 RESID 51 (K): H 8.842 8.842 7.717 1.125 RESID 52 (K): N 120.252 120.252 120.209 0.043 RESID 52 (K): HA 4.194 4.194 4.038 0.156 RESID 52 (K): C 176.830 176.830 178.890 -2.060 RESID 52 (K): CA 58.750 58.750 59.527 -0.777 RESID 52 (K): CB 32.387 32.387 32.242 0.145 RESID 52 (K): H 8.208 8.208 8.204 0.004 RESID 53 (W): N 120.333 120.333 122.232 -1.899 RESID 53 (W): HA 4.189 4.189 4.221 -0.032 RESID 53 (W): C 180.266 180.266 177.922 2.344 RESID 53 (W): CA 62.719 62.719 61.523 1.196 RESID 53 (W): CB 28.154 28.154 29.300 -1.146 RESID 53 (W): H 8.132 8.132 7.876 0.256 RESID 54 (F): N 120.742 120.742 117.301 3.441 RESID 54 (F): HA 3.714 3.714 3.993 -0.279 RESID 54 (F): C 177.488 177.488 178.331 -0.843 RESID 54 (F): CA 63.893 63.893 61.706 2.187 RESID 54 (F): CB 39.402 39.402 38.461 0.942 RESID 54 (F): H 8.903 8.903 8.190 0.713 RESID 55 (S): N 113.136 113.136 114.289 -1.153 RESID 55 (S): HA 4.063 4.063 4.154 -0.091 RESID 55 (S): C 177.571 177.571 176.837 0.734 RESID 55 (S): CA 62.419 62.419 61.945 0.474 RESID 55 (S): CB 62.673 62.673 62.730 -0.057 RESID 55 (S): H 8.136 8.136 8.047 0.089 RESID 56 (D): N 122.871 122.871 121.599 1.272 RESID 56 (D): HA 4.298 4.298 4.461 -0.163 RESID 56 (D): C 178.085 178.085 178.188 -0.103 RESID 56 (D): CA 56.963 56.963 57.056 -0.092 RESID 56 (D): CB 39.721 39.721 40.930 -1.209 RESID 56 (D): H 9.091 9.091 7.785 1.306 RESID 57 (T): N 118.957 118.957 117.221 1.736 RESID 57 (T): HA 3.335 3.335 3.898 -0.563 RESID 57 (T): C 175.925 175.925 175.938 -0.013 RESID 57 (T): CA 67.064 67.064 65.756 1.308 RESID 57 (T): CB 67.387 67.387 67.745 -0.358 RESID 57 (T): H 7.926 7.926 7.779 0.147 RESID 58 (R): N 120.980 120.980 122.172 -1.192 RESID 58 (R): HA 4.201 4.201 4.141 0.060 RESID 58 (R): C 179.536 179.536 178.341 1.195 RESID 58 (R): CA 59.976 59.976 59.362 0.614 RESID 58 (R): CB 31.394 31.394 30.161 1.233 RESID 58 (R): H 8.139 8.139 7.498 0.641 RESID 59 (Y): N 119.449 119.449 119.864 -0.415 RESID 59 (Y): HA 4.144 4.144 4.159 -0.015 RESID 59 (Y): C 178.075 178.075 176.743 1.332 RESID 59 (Y): CA 61.320 61.320 61.378 -0.058 RESID 59 (Y): CB 38.002 38.002 38.397 -0.395 RESID 59 (Y): H 8.004 8.004 7.536 0.468 RESID 60 (N): N 118.169 118.169 115.694 2.475 RESID 60 (N): HA 4.354 4.354 4.211 0.143 RESID 60 (N): C 177.005 177.005 176.915 0.090 RESID 60 (N): CA 55.160 55.160 55.512 -0.352 RESID 60 (N): CB 38.292 38.292 38.154 0.138 RESID 60 (N): H 8.354 8.354 7.545 0.809 RESID 61 (Q): N 118.671 118.671 115.845 2.826 RESID 61 (Q): HA 4.141 4.141 4.153 -0.012 RESID 61 (Q): C 177.046 177.046 176.977 0.069 RESID 61 (Q): CA 57.217 57.217 56.872 0.345 RESID 61 (Q): CB 28.466 28.466 29.137 -0.671 RESID 61 (Q): H 7.971 7.971 7.767 0.204 RESID 62 (R): N 119.140 119.140 114.826 4.314 RESID 62 (R): HA 4.189 4.189 4.391 -0.202 RESID 62 (R): C 176.655 176.655 176.217 0.438 RESID 62 (R): CA 57.462 57.462 55.423 2.039 RESID 62 (R): CB 29.896 29.896 30.413 -0.517 RESID 62 (R): H 7.690 7.690 7.247 0.443 RESID 63 (N): N 117.472 117.472 120.073 -2.601 RESID 63 (N): HA 4.734 4.734 4.274 0.460 RESID 63 (N): C 175.194 175.194 174.037 1.157 RESID 63 (N): CA 53.141 53.141 53.089 0.052 RESID 63 (N): CB 38.875 38.875 39.367 -0.492 RESID 63 (N): H 8.003 8.003 7.479 0.524 RESID 64 (S): N 115.768 115.768 120.113 -4.345 RESID 64 (S): HA 4.402 4.402 4.451 -0.049 RESID 64 (S): C 174.721 174.721 174.202 0.519 RESID 64 (S): CA 58.758 58.758 58.745 0.014 RESID 64 (S): CB 63.620 63.620 63.685 -0.065 RESID 64 (S): H 7.942 7.942 8.516 -0.574 RESID 65 (K): N 122.579 122.579 128.883 -6.304 RESID 65 (K): HA 4.310 4.310 4.312 -0.002 RESID 65 (K): C 176.665 176.665 176.286 0.379 RESID 65 (K): CA 56.366 56.366 55.797 0.569 RESID 65 (K): CB 33.054 33.054 31.169 1.885 RESID 65 (K): H 8.319 8.319 8.635 -0.316 RESID 66 (S): N 115.560 115.560 120.433 -4.873 RESID 66 (S): HA 4.425 4.425 4.465 -0.040 RESID 66 (S): CA 58.577 58.577 58.487 0.090 RESID 66 (S): CB 63.670 63.670 63.825 -0.155 RESID 66 (S): H 8.184 8.184 8.289 -0.105 RESID 67 (N): HA 4.703 4.703 4.433 0.270 RESID 67 (N): C 175.196 175.196 176.572 -1.376 RESID 67 (N): CA 53.417 53.417 53.806 -0.389 RESID 67 (N): CB 38.593 38.593 37.894 0.699 RESID 68 (Q): N 120.106 120.106 120.806 -0.700 RESID 68 (Q): HA 4.303 4.303 4.163 0.140 RESID 68 (Q): C 175.708 175.708 176.476 -0.768 RESID 68 (Q): CA 56.172 56.172 57.798 -1.626 RESID 68 (Q): CB 29.172 29.172 28.659 0.513 RESID 68 (Q): H 8.283 8.283 8.818 -0.535 RESID 69 (C): N 119.599 119.599 115.325 4.274 RESID 69 (C): HA 4.404 4.404 4.280 0.124 RESID 69 (C): C 174.412 174.412 175.814 -1.402 RESID 69 (C): CA 58.693 58.693 59.444 -0.751 RESID 69 (C): CB 27.610 27.610 26.703 0.907 RESID 69 (C): H 8.313 8.313 8.057 0.256 RESID 70 (L): N 123.832 123.832 120.920 2.912 RESID 70 (L): HA 4.267 4.267 4.217 0.050 RESID 70 (L): C 176.645 176.645 177.904 -1.259 RESID 70 (L): CA 55.283 55.283 56.950 -1.667 RESID 70 (L): CB 42.259 42.259 42.030 0.229 RESID 70 (L): H 8.201 8.201 7.908 0.293 RESID 71 (H): N 119.423 119.423 118.128 1.295 RESID 71 (H): HA 4.648 4.648 4.400 0.248 RESID 71 (H): C 174.494 174.494 173.434 1.060 RESID 71 (H): CA 55.424 55.424 56.691 -1.267 RESID 71 (H): CB 29.687 29.687 29.383 0.304 RESID 71 (H): H 8.308 8.308 8.200 0.108 RESID 72 (L): N 122.990 122.990 123.981 -0.991 RESID 72 (L): HA 4.333 4.333 4.403 -0.070 RESID 72 (L): C 176.645 176.645 175.958 0.687 RESID 72 (L): CA 54.981 54.981 54.928 0.053 RESID 72 (L): CB 42.181 42.181 42.631 -0.450 RESID 72 (L): H 8.146 8.146 8.030 0.116 RESID 73 (N): HA 4.733 4.733 4.927 -0.194 RESID 73 (N): C 173.774 173.774 173.961 -0.187 RESID 73 (N): CA 53.033 53.033 52.797 0.236 RESID 73 (N): CB 38.928 38.928 39.700 -0.772 RESID 73 (N): H 8.428 8.428 8.548 -0.120 N HA C CA CB H RESID 5 (D): -2.210 -0.121 1.854 -0.550 1.767 0.707 RESID 6 (S): -0.063 -0.095 1.696 -0.239 -0.280 0.729 RESID 7 (F): -2.872 -0.148 0.147 0.159 -2.081 -0.293 RESID 8 (G): -3.599 ----- -0.754 0.705 ----- -0.588 RESID 9 (I): -4.055 -0.047 0.597 0.401 2.737 -0.095 RESID 10 (R): -4.475 -0.196 -0.414 0.033 -0.704 0.385 RESID 11 (A): 0.741 -0.210 0.230 0.413 -0.095 -0.057 RESID 12 (K): 0.657 0.065 0.658 0.842 1.729 0.463 RESID 13 (K): -6.081 0.188 -0.082 -0.489 1.217 0.133 RESID 14 (T): -5.049 -0.021 -0.305 -0.816 0.134 0.427 RESID 15 (K): -2.210 0.033 0.380 -0.404 -0.286 -0.093 RESID 16 (E): 2.135 0.004 0.631 0.721 -0.266 0.160 RESID 17 (Q): 0.569 -0.069 -0.517 0.322 -0.196 0.492 RESID 18 (L): -2.900 0.069 -0.497 -0.300 0.354 0.013 RESID 19 (A): -0.686 0.101 0.624 -0.623 0.143 0.290 RESID 20 (E): -2.240 -0.009 0.473 -0.818 -0.085 -0.923 RESID 21 (L): 0.418 -0.159 -1.302 0.867 -2.501 0.264 RESID 22 (K): -3.009 -0.333 -0.405 0.329 -0.235 0.264 RESID 23 (V): -0.928 -0.037 0.377 0.426 0.330 -0.155 RESID 24 (S): -1.919 0.036 0.574 -0.288 -0.390 -0.310 RESID 25 (Y): -2.825 -0.451 -0.917 0.396 -0.410 0.739 RESID 26 (L): -2.568 -0.017 0.701 -0.012 0.224 -0.381 RESID 27 (K): 1.280 -0.164 1.178 1.409 -1.109 -0.233 RESID 28 (N): -0.283 -0.187 -0.533 1.456 -0.907 0.018 RESID 29 (Q): 2.748 0.169 0.157 0.007 -0.403 0.142 RESID 30 (F): -0.078 -0.030 ----- -0.040 0.388 0.463 RESID 31 (P): ----- -0.726 1.236 0.492 -3.201 ----- RESID 32 (H): 2.228 -0.062 0.184 -1.097 -0.204 -0.185 RESID 33 (D): -0.645 -0.082 0.220 0.453 -0.411 -0.179 RESID 34 (S): -1.206 -0.047 0.470 -0.947 -0.935 0.862 RESID 35 (E): 3.638 0.759 -1.038 -2.357 -0.997 -0.785 RESID 36 (I): 0.870 -0.207 -0.516 -0.141 -2.110 -0.172 RESID 37 (I): -0.436 0.365 0.129 -0.708 0.370 0.378 RESID 38 (R): 2.217 -0.109 0.464 0.463 0.507 0.005 RESID 39 (L): -2.601 0.122 2.177 -0.190 1.656 0.617 RESID 40 (M): 8.813 -0.086 -0.274 0.785 1.860 1.039 RESID 41 (K): 0.098 -0.062 0.191 0.660 0.110 0.287 RESID 42 (I): -4.857 0.164 -0.775 -0.522 1.277 -0.202 RESID 43 (T): -4.443 0.317 0.009 -0.364 2.140 0.199 RESID 44 (G): 1.425 ----- -0.406 0.970 ----- 0.225 RESID 45 (L): 0.356 -0.189 -0.046 -0.157 0.436 -0.050 RESID 46 (T): 2.662 -0.179 -0.285 0.344 0.635 0.625 RESID 47 (K): -1.131 -0.369 -0.018 1.263 0.188 0.005 RESID 48 (G): -2.021 ----- 0.859 0.135 ----- 0.742 RESID 49 (E): -0.378 -0.008 0.642 0.442 1.544 0.178 RESID 50 (I): 1.658 0.119 -0.236 0.964 0.482 0.566 RESID 51 (K): -0.939 -0.430 0.268 2.560 -0.126 1.125 RESID 52 (K): 0.043 0.156 -2.060 -0.777 0.145 0.004 RESID 53 (W): -1.899 -0.032 2.344 1.196 -1.146 0.256 RESID 54 (F): 3.441 -0.279 -0.843 2.187 0.942 0.713 RESID 55 (S): -1.153 -0.091 0.734 0.474 -0.057 0.089 RESID 56 (D): 1.272 -0.163 -0.103 -0.092 -1.209 1.306 RESID 57 (T): 1.736 -0.563 -0.013 1.308 -0.358 0.147 RESID 58 (R): -1.192 0.060 1.195 0.614 1.233 0.641 RESID 59 (Y): -0.415 -0.015 1.332 -0.058 -0.395 0.468 RESID 60 (N): 2.475 0.143 0.090 -0.352 0.138 0.809 RESID 61 (Q): 2.826 -0.012 0.069 0.345 -0.671 0.204 RESID 62 (R): 4.314 -0.202 0.438 2.039 -0.517 0.443 RESID 63 (N): -2.601 0.460 1.157 0.052 -0.492 0.524 RESID 64 (S): -4.345 -0.049 0.519 0.014 -0.065 -0.574 RESID 65 (K): -6.304 -0.002 0.379 0.569 1.885 -0.316 RESID 66 (S): -4.873 -0.040 ----- 0.090 -0.155 -0.105 RESID 67 (N): ----- 0.270 -1.376 -0.389 0.699 ----- RESID 68 (Q): -0.700 0.140 -0.768 -1.626 0.513 -0.535 RESID 69 (C): 4.274 0.124 -1.402 -0.751 0.907 0.256 RESID 70 (L): 2.912 0.050 -1.259 -1.667 0.229 0.293 RESID 71 (H): 1.295 0.248 1.060 -1.267 0.304 0.108 RESID 72 (L): -0.991 -0.070 0.687 0.053 -0.450 0.116 RESID 73 (N): ----- -0.194 -0.187 0.236 -0.772 -0.120 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 66 Average Difference: 0.516 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 67 Average Difference: 0.037 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.859 ppm Count: 68 Average Difference: -0.158 +/- 0.851 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 70 Average Difference: -0.133 +/- 0.863 ppm DATA CS_STAT_INFO CB RMS: 1.073 ppm Count: 67 Average Difference: -0.067 +/- 1.079 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 67 Average Difference: -0.188 +/- 0.444 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.424 -0.040 RESID 4 (P): C 176.388 176.388 176.238 0.150 RESID 4 (P): CA 63.097 63.097 62.832 0.265 RESID 4 (P): CB 32.056 32.056 32.196 -0.140 RESID 5 (D): N 120.482 120.482 118.657 1.825 RESID 5 (D): HA 4.544 4.544 4.401 0.143 RESID 5 (D): C 176.336 176.336 175.624 0.712 RESID 5 (D): CA 54.322 54.322 54.883 -0.561 RESID 5 (D): CB 41.006 41.006 39.787 1.219 RESID 5 (D): H 8.415 8.415 8.593 -0.178 RESID 6 (S): N 115.481 115.481 114.168 1.313 RESID 6 (S): HA 4.326 4.326 4.397 -0.071 RESID 6 (S): C 174.494 174.494 175.048 -0.554 RESID 6 (S): CA 58.559 58.559 58.280 0.279 RESID 6 (S): CB 63.461 63.461 63.830 -0.369 RESID 6 (S): H 8.146 8.146 8.051 0.095 RESID 7 (F): N 121.475 121.475 125.075 -3.600 RESID 7 (F): HA 4.559 4.559 4.485 0.074 RESID 7 (F): C 176.285 176.285 175.791 0.494 RESID 7 (F): CA 58.227 58.227 57.975 0.252 RESID 7 (F): CB 39.213 39.213 39.103 0.110 RESID 7 (F): H 8.236 8.236 8.642 -0.406 RESID 8 (G): N 109.715 109.715 114.600 -4.885 RESID 8 (G): C 174.124 174.124 173.502 0.622 RESID 8 (G): CA 45.366 45.366 44.193 1.173 RESID 8 (G): H 8.256 8.256 7.846 0.410 RESID 9 (I): N 120.361 120.361 121.897 -1.536 RESID 9 (I): HA 4.112 4.112 4.011 0.101 RESID 9 (I): C 176.429 176.429 175.834 0.595 RESID 9 (I): CA 61.453 61.453 61.097 0.356 RESID 9 (I): CB 38.386 38.386 37.721 0.665 RESID 9 (I): H 7.975 7.975 7.938 0.037 RESID 10 (R): N 124.698 124.698 131.021 -6.323 RESID 10 (R): HA 4.326 4.326 4.152 0.174 RESID 10 (R): C 175.925 175.925 176.321 -0.396 RESID 10 (R): CA 55.824 55.824 57.480 -1.656 RESID 10 (R): CB 30.482 30.482 30.913 -0.431 RESID 10 (R): H 8.407 8.407 8.418 -0.011 RESID 11 (A): N 124.966 124.966 118.679 6.287 RESID 11 (A): HA 4.273 4.273 4.436 -0.163 RESID 11 (A): C 177.715 177.715 175.440 2.275 RESID 11 (A): CA 52.525 52.525 51.690 0.835 RESID 11 (A): CB 19.094 19.094 19.653 -0.559 RESID 11 (A): H 8.257 8.257 8.068 0.189 RESID 12 (K): N 120.850 120.850 121.237 -0.387 RESID 12 (K): HA 4.325 4.325 4.253 0.072 RESID 12 (K): C 176.655 176.655 175.784 0.871 RESID 12 (K): CA 56.114 56.114 56.664 -0.550 RESID 12 (K): CB 32.985 32.985 32.018 0.967 RESID 12 (K): H 8.217 8.217 8.085 0.132 RESID 13 (K): N 122.258 122.258 121.813 0.445 RESID 13 (K): HA 4.608 4.608 4.114 0.494 RESID 13 (K): C 177.005 177.005 176.076 0.929 RESID 13 (K): CA 55.875 55.875 56.711 -0.835 RESID 13 (K): CB 33.731 33.731 31.394 2.337 RESID 13 (K): H 8.317 8.317 8.727 -0.410 RESID 14 (T): N 113.409 113.409 114.909 -1.500 RESID 14 (T): HA 4.387 4.387 4.399 -0.012 RESID 14 (T): C 175.215 175.215 175.816 -0.601 RESID 14 (T): CA 61.057 61.057 62.096 -1.038 RESID 14 (T): CB 70.754 70.754 70.396 0.358 RESID 14 (T): H 8.747 8.747 8.509 0.238 RESID 15 (K): N 120.711 120.711 122.221 -1.510 RESID 15 (K): HA 3.963 3.963 3.980 -0.017 RESID 15 (K): C 178.898 178.898 178.961 -0.063 RESID 15 (K): CA 59.587 59.587 59.880 -0.293 RESID 15 (K): CB 32.016 32.016 32.090 -0.074 RESID 15 (K): H 8.804 8.804 8.796 0.008 RESID 16 (E): N 119.447 119.447 118.981 0.466 RESID 16 (E): HA 4.043 4.043 3.959 0.084 RESID 16 (E): C 179.536 179.536 178.757 0.779 RESID 16 (E): CA 60.111 60.111 59.691 0.420 RESID 16 (E): CB 28.697 28.697 29.291 -0.594 RESID 16 (E): H 8.715 8.715 8.544 0.171 RESID 17 (Q): N 119.610 119.610 118.919 0.691 RESID 17 (Q): HA 3.861 3.861 3.948 -0.087 RESID 17 (Q): C 177.725 177.725 178.229 -0.504 RESID 17 (Q): CA 58.885 58.885 58.618 0.267 RESID 17 (Q): CB 28.701 28.701 28.900 -0.199 RESID 17 (Q): H 7.811 7.811 7.456 0.355 RESID 18 (L): N 116.893 116.893 120.309 -3.416 RESID 18 (L): HA 3.584 3.584 3.395 0.189 RESID 18 (L): C 178.250 178.250 178.195 0.055 RESID 18 (L): CA 57.228 57.228 57.461 -0.233 RESID 18 (L): CB 41.663 41.663 41.826 -0.163 RESID 18 (L): H 8.190 8.190 8.283 -0.093 RESID 19 (A): N 120.561 120.561 121.295 -0.734 RESID 19 (A): HA 3.987 3.987 3.903 0.084 RESID 19 (A): C 180.071 180.071 179.251 0.820 RESID 19 (A): CA 55.131 55.131 55.794 -0.663 RESID 19 (A): CB 17.921 17.921 17.663 0.258 RESID 19 (A): H 8.013 8.013 7.770 0.243 RESID 20 (E): N 115.648 115.648 118.447 -2.799 RESID 20 (E): HA 4.037 4.037 4.023 0.014 RESID 20 (E): C 179.526 179.526 179.139 0.387 RESID 20 (E): CA 57.944 57.944 59.007 -1.063 RESID 20 (E): CB 28.860 28.860 28.942 -0.082 RESID 20 (E): H 7.165 7.165 7.851 -0.686 RESID 21 (L): N 120.140 120.140 119.741 0.399 RESID 21 (L): HA 3.558 3.558 3.857 -0.299 RESID 21 (L): C 177.344 177.344 178.927 -1.583 RESID 21 (L): CA 57.911 57.911 57.247 0.664 RESID 21 (L): CB 37.832 37.832 40.391 -2.559 RESID 21 (L): H 7.428 7.428 7.812 -0.384 RESID 22 (K): N 117.352 117.352 119.709 -2.357 RESID 22 (K): HA 3.976 3.976 4.251 -0.275 RESID 22 (K): C 178.805 178.805 179.305 -0.500 RESID 22 (K): CA 60.282 60.282 58.855 1.427 RESID 22 (K): CB 32.174 32.174 31.930 0.244 RESID 22 (K): H 8.021 8.021 7.772 0.249 RESID 23 (V): N 117.470 117.470 119.408 -1.938 RESID 23 (V): HA 3.697 3.697 3.769 -0.072 RESID 23 (V): C 178.291 178.291 178.493 -0.202 RESID 23 (V): CA 66.421 66.421 66.534 -0.114 RESID 23 (V): CB 31.710 31.710 30.971 0.739 RESID 23 (V): H 7.618 7.618 8.125 -0.507 RESID 24 (S): N 113.371 113.371 115.051 -1.680 RESID 24 (S): HA 4.247 4.247 4.311 -0.064 RESID 24 (S): C 177.015 177.015 176.705 0.310 RESID 24 (S): CA 61.550 61.550 61.318 0.232 RESID 24 (S): CB 62.987 62.987 63.337 -0.350 RESID 24 (S): H 7.340 7.340 7.962 -0.622 RESID 25 (Y): N 120.532 120.532 122.889 -2.357 RESID 25 (Y): HA 4.252 4.252 4.881 -0.629 RESID 25 (Y): C 176.470 176.470 176.836 -0.366 RESID 25 (Y): CA 61.795 61.795 61.404 0.391 RESID 25 (Y): CB 38.611 38.611 38.951 -0.340 RESID 25 (Y): H 8.888 8.888 7.946 0.942 RESID 26 (L): N 115.079 115.079 116.918 -1.839 RESID 26 (L): HA 4.035 4.035 4.049 -0.014 RESID 26 (L): C 179.021 179.021 178.612 0.409 RESID 26 (L): CA 56.850 56.850 56.783 0.067 RESID 26 (L): CB 41.983 41.983 41.951 0.032 RESID 26 (L): H 7.953 7.953 8.118 -0.165 RESID 27 (K): N 119.058 119.058 118.115 0.943 RESID 27 (K): HA 4.169 4.169 4.195 -0.026 RESID 27 (K): C 177.375 177.375 176.791 0.584 RESID 27 (K): CA 58.501 58.501 57.912 0.589 RESID 27 (K): CB 32.633 32.633 33.448 -0.815 RESID 27 (K): H 7.503 7.503 7.740 -0.237 RESID 28 (N): N 116.296 116.296 115.616 0.680 RESID 28 (N): HA 4.520 4.520 4.901 -0.381 RESID 28 (N): C 174.134 174.134 174.862 -0.728 RESID 28 (N): CA 53.705 53.705 52.895 0.810 RESID 28 (N): CB 39.366 39.366 39.986 -0.620 RESID 28 (N): H 8.163 8.163 8.019 0.144 RESID 29 (Q): N 123.819 123.819 122.086 1.733 RESID 29 (Q): HA 3.850 3.850 4.081 -0.231 RESID 29 (Q): C 173.785 173.785 175.453 -1.668 RESID 29 (Q): CA 57.602 57.602 57.415 0.187 RESID 29 (Q): CB 28.230 28.230 28.811 -0.582 RESID 29 (Q): H 8.560 8.560 8.591 -0.031 RESID 30 (F): N 116.997 116.997 119.056 -2.059 RESID 30 (F): HA 4.742 4.742 4.690 0.052 RESID 30 (F): CA 53.470 53.470 55.080 -1.610 RESID 30 (F): CB 39.136 39.136 39.458 -0.322 RESID 30 (F): H 8.014 8.014 7.525 0.489 RESID 31 (P): HA 3.979 3.979 4.295 -0.316 RESID 31 (P): C 177.285 177.285 176.025 1.260 RESID 31 (P): CA 62.264 62.264 62.367 -0.103 RESID 31 (P): CB 30.777 30.777 32.162 -1.385 RESID 32 (H): N 120.779 120.779 121.910 -1.131 RESID 32 (H): HA 4.575 4.575 4.506 0.069 RESID 32 (H): C 176.601 176.601 176.548 0.053 RESID 32 (H): CA 55.416 55.416 56.912 -1.496 RESID 32 (H): CB 31.396 31.396 30.748 0.648 RESID 32 (H): H 8.401 8.401 8.206 0.195 RESID 33 (D): N 124.390 124.390 122.340 2.050 RESID 33 (D): HA 4.276 4.276 4.309 -0.033 RESID 33 (D): C 178.064 178.064 178.110 -0.046 RESID 33 (D): CA 58.486 58.486 58.283 0.203 RESID 33 (D): CB 40.451 40.451 40.816 -0.365 RESID 33 (D): H 8.691 8.691 8.822 -0.131 RESID 34 (S): N 114.256 114.256 115.565 -1.309 RESID 34 (S): HA 4.109 4.109 4.089 0.020 RESID 34 (S): C 176.645 176.645 176.526 0.119 RESID 34 (S): CA 60.282 60.282 61.485 -1.203 RESID 34 (S): CB 61.931 61.931 63.005 -1.073 RESID 34 (S): H 9.494 9.494 8.378 1.116 RESID 35 (E): N 126.075 126.075 122.074 4.001 RESID 35 (E): HA 4.903 4.903 4.154 0.749 RESID 35 (E): C 177.715 177.715 178.557 -0.842 RESID 35 (E): CA 56.884 56.884 58.707 -1.823 RESID 35 (E): CB 28.521 28.521 29.228 -0.707 RESID 35 (E): H 7.493 7.493 7.721 -0.228 RESID 36 (I): N 120.906 120.906 120.393 0.513 RESID 36 (I): HA 3.603 3.603 3.758 -0.155 RESID 36 (I): C 177.725 177.725 178.171 -0.446 RESID 36 (I): CA 64.945 64.945 65.105 -0.160 RESID 36 (I): CB 35.873 35.873 37.826 -1.953 RESID 36 (I): H 7.697 7.697 7.602 0.095 RESID 37 (I): N 119.451 119.451 119.932 -0.481 RESID 37 (I): HA 3.959 3.959 3.686 0.273 RESID 37 (I): C 178.085 178.085 178.054 0.031 RESID 37 (I): CA 64.734 64.734 63.555 1.179 RESID 37 (I): CB 37.781 37.781 36.447 1.334 RESID 37 (I): H 8.229 8.229 8.238 -0.009 RESID 38 (R): N 122.344 122.344 120.135 2.209 RESID 38 (R): HA 3.968 3.968 4.083 -0.115 RESID 38 (R): C 179.165 179.165 179.052 0.113 RESID 38 (R): CA 59.921 59.921 58.619 1.302 RESID 38 (R): CB 30.663 30.663 29.762 0.901 RESID 38 (R): H 7.664 7.664 7.505 0.159 RESID 39 (L): N 117.479 117.479 119.763 -2.284 RESID 39 (L): HA 4.026 4.026 3.968 0.058 RESID 39 (L): C 181.316 181.316 178.841 2.475 RESID 39 (L): CA 57.580 57.580 57.776 -0.196 RESID 39 (L): CB 43.384 43.384 41.799 1.585 RESID 39 (L): H 8.629 8.629 8.027 0.602 RESID 40 (M): N 126.468 126.468 117.764 8.704 RESID 40 (M): HA 3.957 3.957 4.174 -0.217 RESID 40 (M): C 178.466 178.466 178.387 0.079 RESID 40 (M): CA 60.109 60.109 58.872 1.237 RESID 40 (M): CB 34.065 34.065 32.386 1.679 RESID 40 (M): H 9.112 9.112 8.052 1.060 RESID 41 (K): N 119.282 119.282 117.643 1.639 RESID 41 (K): HA 4.040 4.040 4.090 -0.050 RESID 41 (K): C 178.805 178.805 178.296 0.509 RESID 41 (K): CA 59.215 59.215 58.654 0.561 RESID 41 (K): CB 32.127 32.127 32.087 0.040 RESID 41 (K): H 7.721 7.721 7.609 0.112 RESID 42 (I): N 114.582 114.582 118.738 -4.156 RESID 42 (I): HA 4.150 4.150 4.127 0.023 RESID 42 (I): C 177.365 177.365 178.194 -0.829 RESID 42 (I): CA 62.717 62.717 62.517 0.199 RESID 42 (I): CB 38.830 38.830 37.958 0.872 RESID 42 (I): H 7.804 7.804 7.446 0.358 RESID 43 (T): N 107.511 107.511 112.010 -4.499 RESID 43 (T): HA 4.536 4.536 4.166 0.370 RESID 43 (T): C 176.120 176.120 176.209 -0.089 RESID 43 (T): CA 63.136 63.136 64.157 -1.021 RESID 43 (T): CB 72.060 72.060 69.560 2.500 RESID 43 (T): H 8.313 8.313 8.250 0.063 RESID 44 (G): N 111.235 111.235 110.237 0.998 RESID 44 (G): C 174.134 174.134 174.909 -0.775 RESID 44 (G): CA 45.805 45.805 45.198 0.607 RESID 44 (G): H 8.055 8.055 7.792 0.263 RESID 45 (L): N 120.586 120.586 121.850 -1.264 RESID 45 (L): HA 4.505 4.505 4.561 -0.056 RESID 45 (L): C 176.634 176.634 177.184 -0.550 RESID 45 (L): CA 53.757 53.757 54.257 -0.500 RESID 45 (L): CB 43.306 43.306 42.446 0.860 RESID 45 (L): H 7.708 7.708 7.664 0.044 RESID 46 (T): N 109.308 109.308 108.642 0.666 RESID 46 (T): HA 4.325 4.325 4.459 -0.134 RESID 46 (T): C 175.215 175.215 175.934 -0.719 RESID 46 (T): CA 60.914 60.914 60.840 0.074 RESID 46 (T): CB 71.237 71.237 70.680 0.557 RESID 46 (T): H 8.570 8.570 7.989 0.581 RESID 47 (K): N 121.342 121.342 122.546 -1.204 RESID 47 (K): HA 3.685 3.685 3.952 -0.267 RESID 47 (K): C 178.805 178.805 178.643 0.162 RESID 47 (K): CA 60.792 60.792 60.196 0.597 RESID 47 (K): CB 32.334 32.334 32.198 0.136 RESID 47 (K): H 8.797 8.797 8.687 0.110 RESID 48 (G): N 104.143 104.143 106.635 -2.492 RESID 48 (G): C 177.149 177.149 176.653 0.496 RESID 48 (G): CA 46.889 46.889 46.953 -0.064 RESID 48 (G): H 8.715 8.715 7.995 0.720 RESID 49 (E): N 121.943 121.943 121.700 0.243 RESID 49 (E): HA 4.090 4.090 4.142 -0.052 RESID 49 (E): C 179.886 179.886 179.226 0.660 RESID 49 (E): CA 59.183 59.183 58.627 0.556 RESID 49 (E): CB 30.690 30.690 29.250 1.440 RESID 49 (E): H 7.851 7.851 7.778 0.073 RESID 50 (I): N 121.748 121.748 121.152 0.596 RESID 50 (I): HA 3.760 3.760 3.847 -0.087 RESID 50 (I): C 177.735 177.735 178.035 -0.300 RESID 50 (I): CA 66.118 66.118 65.476 0.642 RESID 50 (I): CB 38.112 38.112 37.936 0.176 RESID 50 (I): H 8.224 8.224 8.058 0.166 RESID 51 (K): N 119.119 119.119 119.077 0.042 RESID 51 (K): HA 4.061 4.061 4.064 -0.003 RESID 51 (K): C 179.526 179.526 179.230 0.296 RESID 51 (K): CA 61.120 61.120 60.099 1.021 RESID 51 (K): CB 31.896 31.896 32.102 -0.207 RESID 51 (K): H 8.842 8.842 8.141 0.701 RESID 52 (K): N 120.252 120.252 121.390 -1.138 RESID 52 (K): HA 4.194 4.194 4.119 0.075 RESID 52 (K): C 176.830 176.830 178.419 -1.589 RESID 52 (K): CA 58.750 58.750 59.599 -0.849 RESID 52 (K): CB 32.387 32.387 32.325 0.062 RESID 52 (K): H 8.208 8.208 7.861 0.347 RESID 53 (W): N 120.333 120.333 121.494 -1.161 RESID 53 (W): HA 4.189 4.189 4.248 -0.059 RESID 53 (W): C 180.266 180.266 178.197 2.069 RESID 53 (W): CA 62.719 62.719 61.403 1.316 RESID 53 (W): CB 28.154 28.154 29.408 -1.254 RESID 53 (W): H 8.132 8.132 7.810 0.322 RESID 54 (F): N 120.742 120.742 116.990 3.752 RESID 54 (F): HA 3.714 3.714 3.932 -0.218 RESID 54 (F): C 177.488 177.488 178.063 -0.575 RESID 54 (F): CA 63.893 63.893 62.409 1.484 RESID 54 (F): CB 39.402 39.402 39.025 0.377 RESID 54 (F): H 8.903 8.903 8.438 0.465 RESID 55 (S): N 113.136 113.136 114.962 -1.826 RESID 55 (S): HA 4.063 4.063 4.126 -0.063 RESID 55 (S): C 177.571 177.571 176.956 0.615 RESID 55 (S): CA 62.419 62.419 61.957 0.462 RESID 55 (S): CB 62.673 62.673 62.719 -0.046 RESID 55 (S): H 8.136 8.136 8.103 0.033 RESID 56 (D): N 122.871 122.871 122.603 0.268 RESID 56 (D): HA 4.298 4.298 4.461 -0.163 RESID 56 (D): C 178.085 178.085 178.428 -0.343 RESID 56 (D): CA 56.963 56.963 57.334 -0.371 RESID 56 (D): CB 39.721 39.721 40.539 -0.818 RESID 56 (D): H 9.091 9.091 8.308 0.783 RESID 57 (T): N 118.957 118.957 115.704 3.253 RESID 57 (T): HA 3.335 3.335 3.843 -0.508 RESID 57 (T): C 175.925 175.925 175.920 0.005 RESID 57 (T): CA 67.064 67.064 65.204 1.860 RESID 57 (T): CB 67.387 67.387 67.523 -0.136 RESID 57 (T): H 7.926 7.926 7.781 0.145 RESID 58 (R): N 120.980 120.980 122.278 -1.298 RESID 58 (R): HA 4.201 4.201 4.243 -0.042 RESID 58 (R): C 179.536 179.536 178.801 0.735 RESID 58 (R): CA 59.976 59.976 58.592 1.384 RESID 58 (R): CB 31.394 31.394 29.546 1.848 RESID 58 (R): H 8.139 8.139 7.947 0.192 RESID 59 (Y): N 119.449 119.449 120.466 -1.017 RESID 59 (Y): HA 4.144 4.144 4.188 -0.044 RESID 59 (Y): C 178.075 178.075 176.977 1.098 RESID 59 (Y): CA 61.320 61.320 61.257 0.063 RESID 59 (Y): CB 38.002 38.002 38.441 -0.439 RESID 59 (Y): H 8.004 8.004 7.961 0.043 RESID 60 (N): N 118.169 118.169 116.549 1.620 RESID 60 (N): HA 4.354 4.354 4.121 0.233 RESID 60 (N): C 177.005 177.005 177.407 -0.402 RESID 60 (N): CA 55.160 55.160 56.233 -1.073 RESID 60 (N): CB 38.292 38.292 38.429 -0.137 RESID 60 (N): H 8.354 8.354 7.727 0.627 RESID 61 (Q): N 118.671 118.671 117.485 1.186 RESID 61 (Q): HA 4.141 4.141 4.058 0.083 RESID 61 (Q): C 177.046 177.046 178.107 -1.061 RESID 61 (Q): CA 57.217 57.217 57.879 -0.662 RESID 61 (Q): CB 28.466 28.466 28.483 -0.017 RESID 61 (Q): H 7.971 7.971 7.817 0.154 RESID 62 (R): N 119.140 119.140 118.368 0.772 RESID 62 (R): HA 4.189 4.189 4.202 -0.013 RESID 62 (R): C 176.655 176.655 177.173 -0.518 RESID 62 (R): CA 57.462 57.462 56.926 0.536 RESID 62 (R): CB 29.896 29.896 30.256 -0.360 RESID 62 (R): H 7.690 7.690 7.659 0.031 RESID 63 (N): N 117.472 117.472 119.988 -2.516 RESID 63 (N): HA 4.734 4.734 4.467 0.267 RESID 63 (N): C 175.194 175.194 173.798 1.396 RESID 63 (N): CA 53.141 53.141 53.127 0.014 RESID 63 (N): CB 38.875 38.875 37.739 1.136 RESID 63 (N): H 8.003 8.003 7.727 0.276 RESID 64 (S): N 115.768 115.768 119.092 -3.324 RESID 64 (S): HA 4.402 4.402 4.596 -0.194 RESID 64 (S): C 174.721 174.721 173.579 1.142 RESID 64 (S): CA 58.758 58.758 57.505 1.253 RESID 64 (S): CB 63.620 63.620 65.107 -1.487 RESID 64 (S): H 7.942 7.942 7.776 0.166 RESID 65 (K): N 122.579 122.579 126.756 -4.177 RESID 65 (K): HA 4.310 4.310 4.226 0.084 RESID 65 (K): C 176.665 176.665 176.956 -0.291 RESID 65 (K): CA 56.366 56.366 56.753 -0.387 RESID 65 (K): CB 33.054 33.054 32.982 0.072 RESID 65 (K): H 8.319 8.319 8.468 -0.149 RESID 66 (S): N 115.560 115.560 121.369 -5.809 RESID 66 (S): HA 4.425 4.425 4.464 -0.039 RESID 66 (S): CA 58.577 58.577 57.617 0.960 RESID 66 (S): CB 63.670 63.670 62.831 0.839 RESID 66 (S): H 8.184 8.184 8.649 -0.465 RESID 67 (N): HA 4.703 4.703 4.806 -0.103 RESID 67 (N): C 175.196 175.196 174.701 0.495 RESID 67 (N): CA 53.417 53.417 52.610 0.807 RESID 67 (N): CB 38.593 38.593 39.388 -0.795 RESID 68 (Q): N 120.106 120.106 121.415 -1.309 RESID 68 (Q): HA 4.303 4.303 4.229 0.074 RESID 68 (Q): C 175.708 175.708 175.030 0.678 RESID 68 (Q): CA 56.172 56.172 56.209 -0.037 RESID 68 (Q): CB 29.172 29.172 26.960 2.212 RESID 68 (Q): H 8.283 8.283 8.729 -0.446 RESID 69 (C): N 119.599 119.599 123.773 -4.174 RESID 69 (C): HA 4.404 4.404 4.361 0.043 RESID 69 (C): C 174.412 174.412 173.981 0.431 RESID 69 (C): CA 58.693 58.693 59.268 -0.575 RESID 69 (C): CB 27.610 27.610 28.654 -1.044 RESID 69 (C): H 8.313 8.313 8.450 -0.137 RESID 70 (L): N 123.832 123.832 120.018 3.814 RESID 70 (L): HA 4.267 4.267 4.451 -0.184 RESID 70 (L): C 176.645 176.645 176.282 0.363 RESID 70 (L): CA 55.283 55.283 54.496 0.787 RESID 70 (L): CB 42.259 42.259 43.660 -1.401 RESID 70 (L): H 8.201 8.201 8.095 0.106 RESID 71 (H): N 119.423 119.423 117.434 1.989 RESID 71 (H): HA 4.648 4.648 4.670 -0.022 RESID 71 (H): C 174.494 174.494 175.270 -0.776 RESID 71 (H): CA 55.424 55.424 56.255 -0.831 RESID 71 (H): CB 29.687 29.687 30.203 -0.516 RESID 71 (H): H 8.308 8.308 8.143 0.165 RESID 72 (L): N 122.990 122.990 123.545 -0.555 RESID 72 (L): HA 4.333 4.333 4.370 -0.037 RESID 72 (L): C 176.645 176.645 175.572 1.073 RESID 72 (L): CA 54.981 54.981 54.915 0.066 RESID 72 (L): CB 42.181 42.181 42.444 -0.263 RESID 72 (L): H 8.146 8.146 7.680 0.466 RESID 73 (N): HA 4.733 4.733 4.836 -0.103 RESID 73 (N): C 173.774 173.774 173.907 -0.133 RESID 73 (N): CA 53.033 53.033 52.401 0.632 RESID 73 (N): CB 38.928 38.928 39.473 -0.545 RESID 73 (N): H 8.428 8.428 8.352 0.076 N HA C CA CB H RESID 5 (D): 1.825 0.143 0.712 -0.561 1.219 -0.178 RESID 6 (S): 1.313 -0.071 -0.554 0.279 -0.369 0.095 RESID 7 (F): -3.600 0.074 0.494 0.252 0.110 -0.406 RESID 8 (G): -4.885 ----- 0.622 1.173 ----- 0.410 RESID 9 (I): -1.536 0.101 0.595 0.356 0.665 0.037 RESID 10 (R): -6.323 0.174 -0.396 -1.656 -0.431 -0.011 RESID 11 (A): 6.287 -0.163 2.275 0.835 -0.559 0.189 RESID 12 (K): -0.387 0.072 0.871 -0.550 0.967 0.132 RESID 13 (K): 0.445 0.494 0.929 -0.835 2.337 -0.410 RESID 14 (T): -1.500 -0.012 -0.601 -1.038 0.358 0.238 RESID 15 (K): -1.510 -0.017 -0.063 -0.293 -0.074 0.008 RESID 16 (E): 0.466 0.084 0.779 0.420 -0.594 0.171 RESID 17 (Q): 0.691 -0.087 -0.504 0.267 -0.199 0.355 RESID 18 (L): -3.416 0.189 0.055 -0.233 -0.163 -0.093 RESID 19 (A): -0.734 0.084 0.820 -0.663 0.258 0.243 RESID 20 (E): -2.799 0.014 0.387 -1.063 -0.082 -0.686 RESID 21 (L): 0.399 -0.299 -1.583 0.664 -2.559 -0.384 RESID 22 (K): -2.357 -0.275 -0.500 1.427 0.244 0.249 RESID 23 (V): -1.938 -0.072 -0.202 -0.114 0.739 -0.507 RESID 24 (S): -1.680 -0.064 0.310 0.232 -0.350 -0.622 RESID 25 (Y): -2.357 -0.629 -0.366 0.391 -0.340 0.942 RESID 26 (L): -1.839 -0.014 0.409 0.067 0.032 -0.165 RESID 27 (K): 0.943 -0.026 0.584 0.589 -0.815 -0.237 RESID 28 (N): 0.680 -0.381 -0.728 0.810 -0.620 0.144 RESID 29 (Q): 1.733 -0.231 -1.668 0.187 -0.582 -0.031 RESID 30 (F): -2.059 0.052 ----- -1.610 -0.322 0.489 RESID 31 (P): ----- -0.316 1.260 -0.103 -1.385 ----- RESID 32 (H): -1.131 0.069 0.053 -1.496 0.648 0.195 RESID 33 (D): 2.050 -0.033 -0.046 0.203 -0.365 -0.131 RESID 34 (S): -1.309 0.020 0.119 -1.203 -1.073 1.116 RESID 35 (E): 4.001 0.749 -0.842 -1.823 -0.707 -0.228 RESID 36 (I): 0.513 -0.155 -0.446 -0.160 -1.953 0.095 RESID 37 (I): -0.481 0.273 0.031 1.179 1.334 -0.009 RESID 38 (R): 2.209 -0.115 0.113 1.302 0.901 0.159 RESID 39 (L): -2.284 0.058 2.475 -0.196 1.585 0.602 RESID 40 (M): 8.704 -0.217 0.079 1.237 1.679 1.060 RESID 41 (K): 1.639 -0.050 0.509 0.561 0.040 0.112 RESID 42 (I): -4.156 0.023 -0.829 0.199 0.872 0.358 RESID 43 (T): -4.499 0.370 -0.089 -1.021 2.500 0.063 RESID 44 (G): 0.998 ----- -0.775 0.607 ----- 0.263 RESID 45 (L): -1.264 -0.056 -0.550 -0.500 0.860 0.044 RESID 46 (T): 0.666 -0.134 -0.719 0.074 0.557 0.581 RESID 47 (K): -1.204 -0.267 0.162 0.597 0.136 0.110 RESID 48 (G): -2.492 ----- 0.496 -0.064 ----- 0.720 RESID 49 (E): 0.243 -0.052 0.660 0.556 1.440 0.073 RESID 50 (I): 0.596 -0.087 -0.300 0.642 0.176 0.166 RESID 51 (K): 0.042 -0.003 0.296 1.021 -0.207 0.701 RESID 52 (K): -1.138 0.075 -1.589 -0.849 0.062 0.347 RESID 53 (W): -1.161 -0.059 2.069 1.316 -1.254 0.322 RESID 54 (F): 3.752 -0.218 -0.575 1.484 0.377 0.465 RESID 55 (S): -1.826 -0.063 0.615 0.462 -0.046 0.033 RESID 56 (D): 0.268 -0.163 -0.343 -0.371 -0.818 0.783 RESID 57 (T): 3.253 -0.508 0.005 1.860 -0.136 0.145 RESID 58 (R): -1.298 -0.042 0.735 1.384 1.848 0.192 RESID 59 (Y): -1.017 -0.044 1.098 0.063 -0.439 0.043 RESID 60 (N): 1.620 0.233 -0.402 -1.073 -0.137 0.627 RESID 61 (Q): 1.186 0.083 -1.061 -0.662 -0.017 0.154 RESID 62 (R): 0.772 -0.013 -0.518 0.536 -0.360 0.031 RESID 63 (N): -2.516 0.267 1.396 0.014 1.136 0.276 RESID 64 (S): -3.324 -0.194 1.142 1.253 -1.487 0.166 RESID 65 (K): -4.177 0.084 -0.291 -0.387 0.072 -0.149 RESID 66 (S): -5.809 -0.039 ----- 0.960 0.839 -0.465 RESID 67 (N): ----- -0.103 0.495 0.807 -0.795 ----- RESID 68 (Q): -1.309 0.074 0.678 -0.037 2.212 -0.446 RESID 69 (C): -4.174 0.043 0.431 -0.575 -1.044 -0.137 RESID 70 (L): 3.814 -0.184 0.363 0.787 -1.401 0.106 RESID 71 (H): 1.989 -0.022 -0.776 -0.831 -0.516 0.165 RESID 72 (L): -0.555 -0.037 1.073 0.066 -0.263 0.466 RESID 73 (N): ----- -0.103 -0.133 0.632 -0.545 0.076 DATA CS_STAT_INFO N RMS: 2.710 ppm Count: 66 Average Difference: 0.499 +/- 2.684 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 67 Average Difference: 0.026 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 68 Average Difference: -0.131 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 70 Average Difference: -0.115 +/- 0.838 ppm DATA CS_STAT_INFO CB RMS: 0.979 ppm Count: 67 Average Difference: -0.046 +/- 0.985 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 67 Average Difference: -0.138 +/- 0.369 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.850 -0.466 RESID 4 (P): C 176.388 176.388 176.124 0.264 RESID 4 (P): CA 63.097 63.097 62.695 0.402 RESID 4 (P): CB 32.056 32.056 30.504 1.552 RESID 5 (D): N 120.482 120.482 121.207 -0.725 RESID 5 (D): HA 4.544 4.544 4.493 0.051 RESID 5 (D): C 176.336 176.336 176.761 -0.425 RESID 5 (D): CA 54.322 54.322 56.427 -2.105 RESID 5 (D): CB 41.006 41.006 41.507 -0.501 RESID 5 (D): H 8.415 8.415 8.098 0.317 RESID 6 (S): N 115.481 115.481 111.251 4.230 RESID 6 (S): HA 4.326 4.326 4.366 -0.040 RESID 6 (S): C 174.494 174.494 173.868 0.626 RESID 6 (S): CA 58.559 58.559 58.641 -0.082 RESID 6 (S): CB 63.461 63.461 63.278 0.183 RESID 6 (S): H 8.146 8.146 8.217 -0.071 RESID 7 (F): N 121.475 121.475 121.704 -0.229 RESID 7 (F): HA 4.559 4.559 4.687 -0.128 RESID 7 (F): C 176.285 176.285 176.739 -0.454 RESID 7 (F): CA 58.227 58.227 57.169 1.058 RESID 7 (F): CB 39.213 39.213 39.228 -0.015 RESID 7 (F): H 8.236 8.236 7.799 0.437 RESID 8 (G): N 109.715 109.715 109.865 -0.150 RESID 8 (G): C 174.124 174.124 174.259 -0.135 RESID 8 (G): CA 45.366 45.366 44.764 0.602 RESID 8 (G): H 8.256 8.256 8.332 -0.076 RESID 9 (I): N 120.361 120.361 122.055 -1.694 RESID 9 (I): HA 4.112 4.112 4.113 -0.001 RESID 9 (I): C 176.429 176.429 176.609 -0.180 RESID 9 (I): CA 61.453 61.453 61.257 0.196 RESID 9 (I): CB 38.386 38.386 38.726 -0.340 RESID 9 (I): H 7.975 7.975 7.559 0.416 RESID 10 (R): N 124.698 124.698 128.517 -3.819 RESID 10 (R): HA 4.326 4.326 4.354 -0.028 RESID 10 (R): C 175.925 175.925 175.748 0.177 RESID 10 (R): CA 55.824 55.824 55.480 0.345 RESID 10 (R): CB 30.482 30.482 27.850 2.632 RESID 10 (R): H 8.407 8.407 8.918 -0.511 RESID 11 (A): N 124.966 124.966 127.171 -2.205 RESID 11 (A): HA 4.273 4.273 4.500 -0.227 RESID 11 (A): C 177.715 177.715 177.266 0.449 RESID 11 (A): CA 52.525 52.525 52.023 0.502 RESID 11 (A): CB 19.094 19.094 18.229 0.865 RESID 11 (A): H 8.257 8.257 8.390 -0.133 RESID 12 (K): N 120.850 120.850 121.838 -0.988 RESID 12 (K): HA 4.325 4.325 4.322 0.003 RESID 12 (K): C 176.655 176.655 176.617 0.038 RESID 12 (K): CA 56.114 56.114 56.160 -0.046 RESID 12 (K): CB 32.985 32.985 33.380 -0.395 RESID 12 (K): H 8.217 8.217 8.032 0.185 RESID 13 (K): N 122.258 122.258 122.456 -0.198 RESID 13 (K): HA 4.608 4.608 4.443 0.165 RESID 13 (K): C 177.005 177.005 176.982 0.023 RESID 13 (K): CA 55.875 55.875 56.678 -0.803 RESID 13 (K): CB 33.731 33.731 31.377 2.354 RESID 13 (K): H 8.317 8.317 8.189 0.128 RESID 14 (T): N 113.409 113.409 117.552 -4.143 RESID 14 (T): HA 4.387 4.387 4.399 -0.012 RESID 14 (T): C 175.215 175.215 176.125 -0.910 RESID 14 (T): CA 61.057 61.057 61.602 -0.545 RESID 14 (T): CB 70.754 70.754 70.908 -0.154 RESID 14 (T): H 8.747 8.747 8.526 0.221 RESID 15 (K): N 120.711 120.711 120.202 0.509 RESID 15 (K): HA 3.963 3.963 4.133 -0.170 RESID 15 (K): C 178.898 178.898 178.686 0.212 RESID 15 (K): CA 59.587 59.587 58.706 0.881 RESID 15 (K): CB 32.016 32.016 31.788 0.228 RESID 15 (K): H 8.804 8.804 8.721 0.083 RESID 16 (E): N 119.447 119.447 118.996 0.451 RESID 16 (E): HA 4.043 4.043 4.045 -0.002 RESID 16 (E): C 179.536 179.536 178.857 0.679 RESID 16 (E): CA 60.111 60.111 59.242 0.869 RESID 16 (E): CB 28.697 28.697 28.832 -0.136 RESID 16 (E): H 8.715 8.715 7.975 0.740 RESID 17 (Q): N 119.610 119.610 119.062 0.548 RESID 17 (Q): HA 3.861 3.861 3.977 -0.116 RESID 17 (Q): C 177.725 177.725 178.341 -0.616 RESID 17 (Q): CA 58.885 58.885 58.527 0.358 RESID 17 (Q): CB 28.701 28.701 28.759 -0.058 RESID 17 (Q): H 7.811 7.811 7.884 -0.073 RESID 18 (L): N 116.893 116.893 119.828 -2.935 RESID 18 (L): HA 3.584 3.584 3.537 0.047 RESID 18 (L): C 178.250 178.250 178.095 0.155 RESID 18 (L): CA 57.228 57.228 56.949 0.279 RESID 18 (L): CB 41.663 41.663 41.793 -0.130 RESID 18 (L): H 8.190 8.190 8.127 0.063 RESID 19 (A): N 120.561 120.561 121.623 -1.062 RESID 19 (A): HA 3.987 3.987 3.915 0.072 RESID 19 (A): C 180.071 180.071 179.316 0.755 RESID 19 (A): CA 55.131 55.131 55.836 -0.705 RESID 19 (A): CB 17.921 17.921 17.713 0.208 RESID 19 (A): H 8.013 8.013 7.741 0.272 RESID 20 (E): N 115.648 115.648 118.383 -2.735 RESID 20 (E): HA 4.037 4.037 4.042 -0.005 RESID 20 (E): C 179.526 179.526 179.083 0.443 RESID 20 (E): CA 57.944 57.944 58.875 -0.931 RESID 20 (E): CB 28.860 28.860 28.956 -0.096 RESID 20 (E): H 7.165 7.165 7.944 -0.779 RESID 21 (L): N 120.140 120.140 119.979 0.161 RESID 21 (L): HA 3.558 3.558 3.665 -0.107 RESID 21 (L): C 177.344 177.344 178.775 -1.431 RESID 21 (L): CA 57.911 57.911 57.309 0.602 RESID 21 (L): CB 37.832 37.832 40.420 -2.588 RESID 21 (L): H 7.428 7.428 7.617 -0.189 RESID 22 (K): N 117.352 117.352 119.755 -2.403 RESID 22 (K): HA 3.976 3.976 4.230 -0.254 RESID 22 (K): C 178.805 178.805 179.302 -0.497 RESID 22 (K): CA 60.282 60.282 59.741 0.541 RESID 22 (K): CB 32.174 32.174 32.373 -0.199 RESID 22 (K): H 8.021 8.021 7.785 0.236 RESID 23 (V): N 117.470 117.470 119.082 -1.612 RESID 23 (V): HA 3.697 3.697 3.761 -0.064 RESID 23 (V): C 178.291 178.291 178.271 0.020 RESID 23 (V): CA 66.421 66.421 66.359 0.062 RESID 23 (V): CB 31.710 31.710 31.082 0.628 RESID 23 (V): H 7.618 7.618 7.763 -0.145 RESID 24 (S): N 113.371 113.371 115.139 -1.768 RESID 24 (S): HA 4.247 4.247 4.291 -0.044 RESID 24 (S): C 177.015 177.015 176.533 0.482 RESID 24 (S): CA 61.550 61.550 61.478 0.072 RESID 24 (S): CB 62.987 62.987 63.308 -0.321 RESID 24 (S): H 7.340 7.340 8.072 -0.732 RESID 25 (Y): N 120.532 120.532 123.279 -2.747 RESID 25 (Y): HA 4.252 4.252 4.699 -0.447 RESID 25 (Y): C 176.470 176.470 177.310 -0.840 RESID 25 (Y): CA 61.795 61.795 61.403 0.392 RESID 25 (Y): CB 38.611 38.611 38.869 -0.258 RESID 25 (Y): H 8.888 8.888 8.162 0.726 RESID 26 (L): N 115.079 115.079 118.075 -2.996 RESID 26 (L): HA 4.035 4.035 3.955 0.080 RESID 26 (L): C 179.021 179.021 178.610 0.411 RESID 26 (L): CA 56.850 56.850 56.880 -0.031 RESID 26 (L): CB 41.983 41.983 41.700 0.283 RESID 26 (L): H 7.953 7.953 7.727 0.226 RESID 27 (K): N 119.058 119.058 118.009 1.049 RESID 27 (K): HA 4.169 4.169 4.165 0.004 RESID 27 (K): C 177.375 177.375 176.313 1.062 RESID 27 (K): CA 58.501 58.501 58.489 0.012 RESID 27 (K): CB 32.633 32.633 33.328 -0.695 RESID 27 (K): H 7.503 7.503 7.769 -0.266 RESID 28 (N): N 116.296 116.296 113.125 3.171 RESID 28 (N): HA 4.520 4.520 4.647 -0.127 RESID 28 (N): C 174.134 174.134 174.775 -0.641 RESID 28 (N): CA 53.705 53.705 52.584 1.121 RESID 28 (N): CB 39.366 39.366 39.378 -0.012 RESID 28 (N): H 8.163 8.163 8.027 0.136 RESID 29 (Q): N 123.819 123.819 120.800 3.019 RESID 29 (Q): HA 3.850 3.850 3.838 0.012 RESID 29 (Q): C 173.785 173.785 173.477 0.308 RESID 29 (Q): CA 57.602 57.602 57.525 0.077 RESID 29 (Q): CB 28.230 28.230 28.799 -0.569 RESID 29 (Q): H 8.560 8.560 8.451 0.109 RESID 30 (F): N 116.997 116.997 116.168 0.829 RESID 30 (F): HA 4.742 4.742 4.741 0.001 RESID 30 (F): CA 53.470 53.470 53.930 -0.460 RESID 30 (F): CB 39.136 39.136 38.527 0.609 RESID 30 (F): H 8.014 8.014 7.759 0.255 RESID 31 (P): HA 3.979 3.979 4.666 -0.687 RESID 31 (P): C 177.285 177.285 176.716 0.569 RESID 31 (P): CA 62.264 62.264 62.143 0.121 RESID 31 (P): CB 30.777 30.777 32.250 -1.473 RESID 32 (H): N 120.779 120.779 118.131 2.648 RESID 32 (H): HA 4.575 4.575 4.361 0.214 RESID 32 (H): C 176.601 176.601 176.183 0.418 RESID 32 (H): CA 55.416 55.416 58.730 -3.314 RESID 32 (H): CB 31.396 31.396 30.454 0.942 RESID 32 (H): H 8.401 8.401 8.756 -0.355 RESID 33 (D): N 124.390 124.390 114.003 10.387 RESID 33 (D): HA 4.276 4.276 4.691 -0.415 RESID 33 (D): C 178.064 178.064 177.733 0.331 RESID 33 (D): CA 58.486 58.486 55.309 3.177 RESID 33 (D): CB 40.451 40.451 40.919 -0.468 RESID 33 (D): H 8.691 8.691 8.270 0.421 RESID 34 (S): N 114.256 114.256 116.745 -2.489 RESID 34 (S): HA 4.109 4.109 4.219 -0.110 RESID 34 (S): C 176.645 176.645 176.088 0.557 RESID 34 (S): CA 60.282 60.282 61.067 -0.785 RESID 34 (S): CB 61.931 61.931 63.199 -1.268 RESID 34 (S): H 9.494 9.494 8.178 1.316 RESID 35 (E): N 126.075 126.075 122.006 4.069 RESID 35 (E): HA 4.903 4.903 4.112 0.791 RESID 35 (E): C 177.715 177.715 178.726 -1.011 RESID 35 (E): CA 56.884 56.884 59.232 -2.348 RESID 35 (E): CB 28.521 28.521 29.313 -0.792 RESID 35 (E): H 7.493 7.493 8.620 -1.127 RESID 36 (I): N 120.906 120.906 119.376 1.530 RESID 36 (I): HA 3.603 3.603 3.812 -0.209 RESID 36 (I): C 177.725 177.725 178.259 -0.534 RESID 36 (I): CA 64.945 64.945 65.028 -0.083 RESID 36 (I): CB 35.873 35.873 38.123 -2.250 RESID 36 (I): H 7.697 7.697 7.340 0.357 RESID 37 (I): N 119.451 119.451 119.320 0.131 RESID 37 (I): HA 3.959 3.959 3.736 0.223 RESID 37 (I): C 178.085 178.085 178.002 0.083 RESID 37 (I): CA 64.734 64.734 64.916 -0.182 RESID 37 (I): CB 37.781 37.781 37.406 0.375 RESID 37 (I): H 8.229 8.229 8.189 0.040 RESID 38 (R): N 122.344 122.344 120.726 1.618 RESID 38 (R): HA 3.968 3.968 3.942 0.026 RESID 38 (R): C 179.165 179.165 178.558 0.607 RESID 38 (R): CA 59.921 59.921 59.743 0.178 RESID 38 (R): CB 30.663 30.663 30.176 0.487 RESID 38 (R): H 7.664 7.664 7.905 -0.241 RESID 39 (L): N 117.479 117.479 119.225 -1.746 RESID 39 (L): HA 4.026 4.026 3.958 0.068 RESID 39 (L): C 181.316 181.316 179.305 2.011 RESID 39 (L): CA 57.580 57.580 57.555 0.025 RESID 39 (L): CB 43.384 43.384 41.885 1.499 RESID 39 (L): H 8.629 8.629 7.461 1.168 RESID 40 (M): N 126.468 126.468 117.563 8.905 RESID 40 (M): HA 3.957 3.957 4.275 -0.318 RESID 40 (M): C 178.466 178.466 178.657 -0.191 RESID 40 (M): CA 60.109 60.109 59.046 1.063 RESID 40 (M): CB 34.065 34.065 32.556 1.509 RESID 40 (M): H 9.112 9.112 8.079 1.033 RESID 41 (K): N 119.282 119.282 118.245 1.037 RESID 41 (K): HA 4.040 4.040 4.121 -0.081 RESID 41 (K): C 178.805 178.805 177.886 0.919 RESID 41 (K): CA 59.215 59.215 58.679 0.535 RESID 41 (K): CB 32.127 32.127 32.500 -0.373 RESID 41 (K): H 7.721 7.721 7.624 0.097 RESID 42 (I): N 114.582 114.582 118.269 -3.687 RESID 42 (I): HA 4.150 4.150 4.179 -0.029 RESID 42 (I): C 177.365 177.365 177.919 -0.554 RESID 42 (I): CA 62.717 62.717 62.122 0.595 RESID 42 (I): CB 38.830 38.830 38.111 0.719 RESID 42 (I): H 7.804 7.804 7.274 0.530 RESID 43 (T): N 107.511 107.511 111.946 -4.435 RESID 43 (T): HA 4.536 4.536 4.039 0.497 RESID 43 (T): C 176.120 176.120 176.107 0.013 RESID 43 (T): CA 63.136 63.136 64.579 -1.443 RESID 43 (T): CB 72.060 72.060 69.422 2.638 RESID 43 (T): H 8.313 8.313 8.203 0.110 RESID 44 (G): N 111.235 111.235 109.682 1.553 RESID 44 (G): C 174.134 174.134 174.895 -0.761 RESID 44 (G): CA 45.805 45.805 45.030 0.775 RESID 44 (G): H 8.055 8.055 7.694 0.361 RESID 45 (L): N 120.586 120.586 121.665 -1.079 RESID 45 (L): HA 4.505 4.505 4.417 0.088 RESID 45 (L): C 176.634 176.634 177.180 -0.546 RESID 45 (L): CA 53.757 53.757 54.572 -0.815 RESID 45 (L): CB 43.306 43.306 42.712 0.594 RESID 45 (L): H 7.708 7.708 7.612 0.096 RESID 46 (T): N 109.308 109.308 109.508 -0.200 RESID 46 (T): HA 4.325 4.325 4.348 -0.023 RESID 46 (T): C 175.215 175.215 175.299 -0.084 RESID 46 (T): CA 60.914 60.914 60.859 0.055 RESID 46 (T): CB 71.237 71.237 70.302 0.935 RESID 46 (T): H 8.570 8.570 8.170 0.400 RESID 47 (K): N 121.342 121.342 123.371 -2.029 RESID 47 (K): HA 3.685 3.685 3.938 -0.253 RESID 47 (K): C 178.805 178.805 178.483 0.322 RESID 47 (K): CA 60.792 60.792 59.958 0.834 RESID 47 (K): CB 32.334 32.334 31.986 0.347 RESID 47 (K): H 8.797 8.797 8.998 -0.201 RESID 48 (G): N 104.143 104.143 106.451 -2.308 RESID 48 (G): C 177.149 177.149 176.628 0.521 RESID 48 (G): CA 46.889 46.889 46.813 0.076 RESID 48 (G): H 8.715 8.715 8.483 0.232 RESID 49 (E): N 121.943 121.943 122.126 -0.183 RESID 49 (E): HA 4.090 4.090 4.079 0.011 RESID 49 (E): C 179.886 179.886 179.057 0.829 RESID 49 (E): CA 59.183 59.183 59.206 -0.023 RESID 49 (E): CB 30.690 30.690 29.440 1.250 RESID 49 (E): H 7.851 7.851 7.546 0.304 RESID 50 (I): N 121.748 121.748 120.625 1.123 RESID 50 (I): HA 3.760 3.760 3.592 0.168 RESID 50 (I): C 177.735 177.735 178.054 -0.319 RESID 50 (I): CA 66.118 66.118 65.486 0.632 RESID 50 (I): CB 38.112 38.112 37.813 0.299 RESID 50 (I): H 8.224 8.224 8.088 0.136 RESID 51 (K): N 119.119 119.119 119.112 0.007 RESID 51 (K): HA 4.061 4.061 4.213 -0.152 RESID 51 (K): C 179.526 179.526 179.031 0.495 RESID 51 (K): CA 61.120 61.120 60.011 1.109 RESID 51 (K): CB 31.896 31.896 32.204 -0.308 RESID 51 (K): H 8.842 8.842 8.123 0.719 RESID 52 (K): N 120.252 120.252 120.125 0.127 RESID 52 (K): HA 4.194 4.194 4.060 0.134 RESID 52 (K): C 176.830 176.830 178.488 -1.658 RESID 52 (K): CA 58.750 58.750 59.411 -0.661 RESID 52 (K): CB 32.387 32.387 32.416 -0.029 RESID 52 (K): H 8.208 8.208 7.743 0.465 RESID 53 (W): N 120.333 120.333 121.770 -1.437 RESID 53 (W): HA 4.189 4.189 4.241 -0.052 RESID 53 (W): C 180.266 180.266 178.279 1.987 RESID 53 (W): CA 62.719 62.719 61.207 1.512 RESID 53 (W): CB 28.154 28.154 29.198 -1.044 RESID 53 (W): H 8.132 8.132 8.024 0.108 RESID 54 (F): N 120.742 120.742 116.724 4.018 RESID 54 (F): HA 3.714 3.714 3.966 -0.252 RESID 54 (F): C 177.488 177.488 178.256 -0.768 RESID 54 (F): CA 63.893 63.893 61.568 2.325 RESID 54 (F): CB 39.402 39.402 38.590 0.812 RESID 54 (F): H 8.903 8.903 7.919 0.984 RESID 55 (S): N 113.136 113.136 113.700 -0.564 RESID 55 (S): HA 4.063 4.063 4.200 -0.137 RESID 55 (S): C 177.571 177.571 176.420 1.151 RESID 55 (S): CA 62.419 62.419 61.251 1.168 RESID 55 (S): CB 62.673 62.673 63.141 -0.468 RESID 55 (S): H 8.136 8.136 7.679 0.457 RESID 56 (D): N 122.871 122.871 120.404 2.467 RESID 56 (D): HA 4.298 4.298 4.538 -0.240 RESID 56 (D): C 178.085 178.085 178.067 0.018 RESID 56 (D): CA 56.963 56.963 56.557 0.406 RESID 56 (D): CB 39.721 39.721 40.796 -1.075 RESID 56 (D): H 9.091 9.091 7.674 1.417 RESID 57 (T): N 118.957 118.957 116.819 2.138 RESID 57 (T): HA 3.335 3.335 3.336 -0.001 RESID 57 (T): C 175.925 175.925 176.126 -0.201 RESID 57 (T): CA 67.064 67.064 65.994 1.070 RESID 57 (T): CB 67.387 67.387 67.670 -0.283 RESID 57 (T): H 7.926 7.926 7.630 0.296 RESID 58 (R): N 120.980 120.980 119.795 1.185 RESID 58 (R): HA 4.201 4.201 4.025 0.176 RESID 58 (R): C 179.536 179.536 178.345 1.191 RESID 58 (R): CA 59.976 59.976 59.281 0.695 RESID 58 (R): CB 31.394 31.394 29.986 1.408 RESID 58 (R): H 8.139 8.139 7.951 0.188 RESID 59 (Y): N 119.449 119.449 120.671 -1.222 RESID 59 (Y): HA 4.144 4.144 4.145 -0.001 RESID 59 (Y): C 178.075 178.075 176.939 1.136 RESID 59 (Y): CA 61.320 61.320 61.461 -0.141 RESID 59 (Y): CB 38.002 38.002 38.364 -0.362 RESID 59 (Y): H 8.004 8.004 7.708 0.296 RESID 60 (N): N 118.169 118.169 115.371 2.798 RESID 60 (N): HA 4.354 4.354 4.307 0.047 RESID 60 (N): C 177.005 177.005 176.223 0.782 RESID 60 (N): CA 55.160 55.160 55.337 -0.177 RESID 60 (N): CB 38.292 38.292 38.334 -0.042 RESID 60 (N): H 8.354 8.354 7.493 0.861 RESID 61 (Q): N 118.671 118.671 117.039 1.632 RESID 61 (Q): HA 4.141 4.141 4.286 -0.145 RESID 61 (Q): C 177.046 177.046 175.459 1.587 RESID 61 (Q): CA 57.217 57.217 55.100 2.117 RESID 61 (Q): CB 28.466 28.466 28.243 0.223 RESID 61 (Q): H 7.971 7.971 7.606 0.365 RESID 62 (R): N 119.140 119.140 113.959 5.181 RESID 62 (R): HA 4.189 4.189 4.386 -0.197 RESID 62 (R): C 176.655 176.655 176.006 0.649 RESID 62 (R): CA 57.462 57.462 55.891 1.571 RESID 62 (R): CB 29.896 29.896 30.826 -0.930 RESID 62 (R): H 7.690 7.690 7.432 0.258 RESID 63 (N): N 117.472 117.472 120.690 -3.218 RESID 63 (N): HA 4.734 4.734 4.437 0.297 RESID 63 (N): C 175.194 175.194 174.694 0.500 RESID 63 (N): CA 53.141 53.141 52.722 0.419 RESID 63 (N): CB 38.875 38.875 40.031 -1.156 RESID 63 (N): H 8.003 8.003 7.874 0.129 RESID 64 (S): N 115.768 115.768 117.561 -1.793 RESID 64 (S): HA 4.402 4.402 4.206 0.196 RESID 64 (S): C 174.721 174.721 174.036 0.685 RESID 64 (S): CA 58.758 58.758 59.222 -0.464 RESID 64 (S): CB 63.620 63.620 62.940 0.680 RESID 64 (S): H 7.942 7.942 8.490 -0.548 RESID 65 (K): N 122.579 122.579 125.722 -3.143 RESID 65 (K): HA 4.310 4.310 4.136 0.174 RESID 65 (K): C 176.665 176.665 177.281 -0.616 RESID 65 (K): CA 56.366 56.366 56.842 -0.476 RESID 65 (K): CB 33.054 33.054 33.075 -0.021 RESID 65 (K): H 8.319 8.319 7.796 0.523 RESID 66 (S): N 115.560 115.560 116.418 -0.858 RESID 66 (S): HA 4.425 4.425 4.332 0.093 RESID 66 (S): CA 58.577 58.577 58.337 0.239 RESID 66 (S): CB 63.670 63.670 62.878 0.792 RESID 66 (S): H 8.184 8.184 8.767 -0.583 RESID 67 (N): HA 4.703 4.703 4.706 -0.003 RESID 67 (N): C 175.196 175.196 174.655 0.541 RESID 67 (N): CA 53.417 53.417 53.411 0.006 RESID 67 (N): CB 38.593 38.593 37.868 0.725 RESID 68 (Q): N 120.106 120.106 121.035 -0.929 RESID 68 (Q): HA 4.303 4.303 4.500 -0.197 RESID 68 (Q): C 175.708 175.708 175.568 0.140 RESID 68 (Q): CA 56.172 56.172 55.072 1.101 RESID 68 (Q): CB 29.172 29.172 31.107 -1.935 RESID 68 (Q): H 8.283 8.283 8.094 0.189 RESID 69 (C): N 119.599 119.599 123.952 -4.353 RESID 69 (C): HA 4.404 4.404 4.269 0.135 RESID 69 (C): C 174.412 174.412 173.659 0.753 RESID 69 (C): CA 58.693 58.693 59.225 -0.532 RESID 69 (C): CB 27.610 27.610 26.881 0.729 RESID 69 (C): H 8.313 8.313 8.583 -0.270 RESID 70 (L): N 123.832 123.832 123.622 0.210 RESID 70 (L): HA 4.267 4.267 4.553 -0.286 RESID 70 (L): C 176.645 176.645 176.250 0.395 RESID 70 (L): CA 55.283 55.283 54.687 0.596 RESID 70 (L): CB 42.259 42.259 43.187 -0.928 RESID 70 (L): H 8.201 8.201 7.760 0.441 RESID 71 (H): N 119.423 119.423 122.807 -3.384 RESID 71 (H): HA 4.648 4.648 4.372 0.276 RESID 71 (H): C 174.494 174.494 174.582 -0.088 RESID 71 (H): CA 55.424 55.424 56.715 -1.291 RESID 71 (H): CB 29.687 29.687 29.157 0.530 RESID 71 (H): H 8.308 8.308 8.501 -0.193 RESID 72 (L): N 122.990 122.990 126.563 -3.573 RESID 72 (L): HA 4.333 4.333 4.481 -0.148 RESID 72 (L): C 176.645 176.645 176.602 0.043 RESID 72 (L): CA 54.981 54.981 53.994 0.987 RESID 72 (L): CB 42.181 42.181 43.776 -1.595 RESID 72 (L): H 8.146 8.146 8.331 -0.185 RESID 73 (N): HA 4.733 4.733 4.542 0.191 RESID 73 (N): C 173.774 173.774 174.996 -1.222 RESID 73 (N): CA 53.033 53.033 52.608 0.425 RESID 73 (N): CB 38.928 38.928 38.661 0.267 RESID 73 (N): H 8.428 8.428 8.543 -0.115 N HA C CA CB H RESID 5 (D): -0.725 0.051 -0.425 -2.105 -0.501 0.317 RESID 6 (S): 4.230 -0.040 0.626 -0.082 0.183 -0.071 RESID 7 (F): -0.229 -0.128 -0.454 1.058 -0.015 0.437 RESID 8 (G): -0.150 ----- -0.135 0.602 ----- -0.076 RESID 9 (I): -1.694 -0.001 -0.180 0.196 -0.340 0.416 RESID 10 (R): -3.819 -0.028 0.177 0.345 2.632 -0.511 RESID 11 (A): -2.205 -0.227 0.449 0.502 0.865 -0.133 RESID 12 (K): -0.988 0.003 0.038 -0.046 -0.395 0.185 RESID 13 (K): -0.198 0.165 0.023 -0.803 2.354 0.128 RESID 14 (T): -4.143 -0.012 -0.910 -0.545 -0.154 0.221 RESID 15 (K): 0.509 -0.170 0.212 0.881 0.228 0.083 RESID 16 (E): 0.451 -0.002 0.679 0.869 -0.136 0.740 RESID 17 (Q): 0.548 -0.116 -0.616 0.358 -0.058 -0.073 RESID 18 (L): -2.935 0.047 0.155 0.279 -0.130 0.063 RESID 19 (A): -1.062 0.072 0.755 -0.705 0.208 0.272 RESID 20 (E): -2.735 -0.005 0.443 -0.931 -0.096 -0.779 RESID 21 (L): 0.161 -0.107 -1.431 0.602 -2.588 -0.189 RESID 22 (K): -2.403 -0.254 -0.497 0.541 -0.199 0.236 RESID 23 (V): -1.612 -0.064 0.020 0.062 0.628 -0.145 RESID 24 (S): -1.768 -0.044 0.482 0.072 -0.321 -0.732 RESID 25 (Y): -2.747 -0.447 -0.840 0.392 -0.258 0.726 RESID 26 (L): -2.996 0.080 0.411 -0.031 0.283 0.226 RESID 27 (K): 1.049 0.004 1.062 0.012 -0.695 -0.266 RESID 28 (N): 3.171 -0.127 -0.641 1.121 -0.012 0.136 RESID 29 (Q): 3.019 0.012 0.308 0.077 -0.569 0.109 RESID 30 (F): 0.829 0.001 ----- -0.460 0.609 0.255 RESID 31 (P): ----- -0.687 0.569 0.121 -1.473 ----- RESID 32 (H): 2.648 0.214 0.418 -3.314 0.942 -0.355 RESID 33 (D): 10.387 -0.415 0.331 3.177 -0.468 0.421 RESID 34 (S): -2.489 -0.110 0.557 -0.785 -1.268 1.316 RESID 35 (E): 4.069 0.791 -1.011 -2.348 -0.792 -1.127 RESID 36 (I): 1.530 -0.209 -0.534 -0.083 -2.250 0.357 RESID 37 (I): 0.131 0.223 0.083 -0.182 0.375 0.040 RESID 38 (R): 1.618 0.026 0.607 0.178 0.487 -0.241 RESID 39 (L): -1.746 0.068 2.011 0.025 1.499 1.168 RESID 40 (M): 8.905 -0.318 -0.191 1.063 1.509 1.033 RESID 41 (K): 1.037 -0.081 0.919 0.535 -0.373 0.097 RESID 42 (I): -3.687 -0.029 -0.554 0.595 0.719 0.530 RESID 43 (T): -4.435 0.497 0.013 -1.443 2.638 0.110 RESID 44 (G): 1.553 ----- -0.761 0.775 ----- 0.361 RESID 45 (L): -1.079 0.088 -0.546 -0.815 0.594 0.096 RESID 46 (T): -0.200 -0.023 -0.084 0.055 0.935 0.400 RESID 47 (K): -2.029 -0.253 0.322 0.834 0.347 -0.201 RESID 48 (G): -2.308 ----- 0.521 0.076 ----- 0.232 RESID 49 (E): -0.183 0.011 0.829 -0.023 1.250 0.304 RESID 50 (I): 1.123 0.168 -0.319 0.632 0.299 0.136 RESID 51 (K): 0.007 -0.152 0.495 1.109 -0.308 0.719 RESID 52 (K): 0.127 0.134 -1.658 -0.661 -0.029 0.465 RESID 53 (W): -1.437 -0.052 1.987 1.512 -1.044 0.108 RESID 54 (F): 4.018 -0.252 -0.768 2.325 0.812 0.984 RESID 55 (S): -0.564 -0.137 1.151 1.168 -0.468 0.457 RESID 56 (D): 2.467 -0.240 0.018 0.406 -1.075 1.417 RESID 57 (T): 2.138 -0.001 -0.201 1.070 -0.283 0.296 RESID 58 (R): 1.185 0.176 1.191 0.695 1.408 0.188 RESID 59 (Y): -1.222 -0.001 1.136 -0.141 -0.362 0.296 RESID 60 (N): 2.798 0.047 0.782 -0.177 -0.042 0.861 RESID 61 (Q): 1.632 -0.145 1.587 2.117 0.223 0.365 RESID 62 (R): 5.181 -0.197 0.649 1.571 -0.930 0.258 RESID 63 (N): -3.218 0.297 0.500 0.419 -1.156 0.129 RESID 64 (S): -1.793 0.196 0.685 -0.464 0.680 -0.548 RESID 65 (K): -3.143 0.174 -0.616 -0.476 -0.021 0.523 RESID 66 (S): -0.858 0.093 ----- 0.239 0.792 -0.583 RESID 67 (N): ----- -0.003 0.541 0.006 0.725 ----- RESID 68 (Q): -0.929 -0.197 0.140 1.101 -1.935 0.189 RESID 69 (C): -4.353 0.135 0.753 -0.532 0.729 -0.270 RESID 70 (L): 0.210 -0.286 0.395 0.596 -0.928 0.441 RESID 71 (H): -3.384 0.276 -0.088 -1.291 0.530 -0.193 RESID 72 (L): -3.573 -0.148 0.043 0.987 -1.595 -0.185 RESID 73 (N): ----- 0.191 -1.222 0.425 0.267 -0.115 DATA CS_STAT_INFO N RMS: 2.853 ppm Count: 66 Average Difference: 0.126 +/- 2.872 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 67 Average Difference: 0.029 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.741 ppm Count: 68 Average Difference: -0.157 +/- 0.730 ppm DATA CS_STAT_INFO CA RMS: 1.009 ppm Count: 70 Average Difference: -0.196 +/- 0.996 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 67 Average Difference: -0.060 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 67 Average Difference: -0.180 +/- 0.468 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (P): HA 4.384 4.384 4.364 0.020 RESID 4 (P): C 176.388 176.388 176.255 0.133 RESID 4 (P): CA 63.097 63.097 63.403 -0.306 RESID 4 (P): CB 32.056 32.056 31.817 0.239 RESID 5 (D): N 120.482 120.482 124.324 -3.842 RESID 5 (D): HA 4.544 4.544 4.577 -0.033 RESID 5 (D): C 176.336 176.336 177.064 -0.728 RESID 5 (D): CA 54.322 54.322 55.239 -0.917 RESID 5 (D): CB 41.006 41.006 41.506 -0.500 RESID 5 (D): H 8.415 8.415 8.513 -0.098 RESID 6 (S): N 115.481 115.481 119.253 -3.772 RESID 6 (S): HA 4.326 4.326 4.469 -0.143 RESID 6 (S): C 174.494 174.494 174.096 0.398 RESID 6 (S): CA 58.559 58.559 57.501 1.058 RESID 6 (S): CB 63.461 63.461 62.872 0.589 RESID 6 (S): H 8.146 8.146 8.441 -0.295 RESID 7 (F): N 121.475 121.475 124.517 -3.042 RESID 7 (F): HA 4.559 4.559 4.534 0.025 RESID 7 (F): C 176.285 176.285 175.739 0.546 RESID 7 (F): CA 58.227 58.227 57.435 0.792 RESID 7 (F): CB 39.213 39.213 38.650 0.563 RESID 7 (F): H 8.236 8.236 7.787 0.449 RESID 8 (G): N 109.715 109.715 113.246 -3.531 RESID 8 (G): C 174.124 174.124 174.346 -0.222 RESID 8 (G): CA 45.366 45.366 44.269 1.097 RESID 8 (G): H 8.256 8.256 8.400 -0.144 RESID 9 (I): N 120.361 120.361 122.131 -1.770 RESID 9 (I): HA 4.112 4.112 4.136 -0.024 RESID 9 (I): C 176.429 176.429 176.124 0.305 RESID 9 (I): CA 61.453 61.453 61.428 0.025 RESID 9 (I): CB 38.386 38.386 36.319 2.067 RESID 9 (I): H 7.975 7.975 8.296 -0.321 RESID 10 (R): N 124.698 124.698 125.841 -1.143 RESID 10 (R): HA 4.326 4.326 4.539 -0.213 RESID 10 (R): C 175.925 175.925 176.351 -0.426 RESID 10 (R): CA 55.824 55.824 55.682 0.142 RESID 10 (R): CB 30.482 30.482 30.695 -0.213 RESID 10 (R): H 8.407 8.407 8.076 0.331 RESID 11 (A): N 124.966 124.966 123.973 0.993 RESID 11 (A): HA 4.273 4.273 4.622 -0.349 RESID 11 (A): C 177.715 177.715 176.560 1.155 RESID 11 (A): CA 52.525 52.525 51.707 0.818 RESID 11 (A): CB 19.094 19.094 20.220 -1.126 RESID 11 (A): H 8.257 8.257 7.718 0.539 RESID 12 (K): N 120.850 120.850 119.805 1.045 RESID 12 (K): HA 4.325 4.325 4.447 -0.122 RESID 12 (K): C 176.655 176.655 176.793 -0.138 RESID 12 (K): CA 56.114 56.114 55.295 0.818 RESID 12 (K): CB 32.985 32.985 33.467 -0.482 RESID 12 (K): H 8.217 8.217 8.255 -0.038 RESID 13 (K): N 122.258 122.258 122.664 -0.406 RESID 13 (K): HA 4.608 4.608 4.545 0.063 RESID 13 (K): C 177.005 177.005 177.516 -0.511 RESID 13 (K): CA 55.875 55.875 56.391 -0.515 RESID 13 (K): CB 33.731 33.731 31.731 2.000 RESID 13 (K): H 8.317 8.317 8.360 -0.043 RESID 14 (T): N 113.409 113.409 117.153 -3.744 RESID 14 (T): HA 4.387 4.387 4.456 -0.069 RESID 14 (T): C 175.215 175.215 175.903 -0.688 RESID 14 (T): CA 61.057 61.057 60.963 0.094 RESID 14 (T): CB 70.754 70.754 70.371 0.383 RESID 14 (T): H 8.747 8.747 8.251 0.496 RESID 15 (K): N 120.711 120.711 122.243 -1.532 RESID 15 (K): HA 3.963 3.963 4.098 -0.135 RESID 15 (K): C 178.898 178.898 179.074 -0.176 RESID 15 (K): CA 59.587 59.587 59.110 0.477 RESID 15 (K): CB 32.016 32.016 32.052 -0.036 RESID 15 (K): H 8.804 8.804 8.800 0.004 RESID 16 (E): N 119.447 119.447 118.148 1.299 RESID 16 (E): HA 4.043 4.043 4.019 0.025 RESID 16 (E): C 179.536 179.536 178.468 1.068 RESID 16 (E): CA 60.111 60.111 59.295 0.816 RESID 16 (E): CB 28.697 28.697 29.202 -0.505 RESID 16 (E): H 8.715 8.715 8.568 0.147 RESID 17 (Q): N 119.610 119.610 118.667 0.943 RESID 17 (Q): HA 3.861 3.861 4.045 -0.184 RESID 17 (Q): C 177.725 177.725 178.140 -0.415 RESID 17 (Q): CA 58.885 58.885 58.487 0.398 RESID 17 (Q): CB 28.701 28.701 29.207 -0.506 RESID 17 (Q): H 7.811 7.811 7.552 0.259 RESID 18 (L): N 116.893 116.893 119.903 -3.010 RESID 18 (L): HA 3.584 3.584 3.795 -0.211 RESID 18 (L): C 178.250 178.250 178.130 0.120 RESID 18 (L): CA 57.228 57.228 56.964 0.264 RESID 18 (L): CB 41.663 41.663 42.097 -0.434 RESID 18 (L): H 8.190 8.190 8.320 -0.130 RESID 19 (A): N 120.561 120.561 120.644 -0.083 RESID 19 (A): HA 3.987 3.987 3.979 0.008 RESID 19 (A): C 180.071 180.071 179.508 0.563 RESID 19 (A): CA 55.131 55.131 55.452 -0.321 RESID 19 (A): CB 17.921 17.921 17.901 0.020 RESID 19 (A): H 8.013 8.013 7.712 0.301 RESID 20 (E): N 115.648 115.648 118.510 -2.862 RESID 20 (E): HA 4.037 4.037 4.066 -0.029 RESID 20 (E): C 179.526 179.526 179.111 0.415 RESID 20 (E): CA 57.944 57.944 58.980 -1.036 RESID 20 (E): CB 28.860 28.860 29.081 -0.221 RESID 20 (E): H 7.165 7.165 7.862 -0.697 RESID 21 (L): N 120.140 120.140 119.988 0.152 RESID 21 (L): HA 3.558 3.558 3.968 -0.410 RESID 21 (L): C 177.344 177.344 178.776 -1.432 RESID 21 (L): CA 57.911 57.911 57.188 0.723 RESID 21 (L): CB 37.832 37.832 40.727 -2.895 RESID 21 (L): H 7.428 7.428 7.289 0.139 RESID 22 (K): N 117.352 117.352 119.824 -2.472 RESID 22 (K): HA 3.976 3.976 4.275 -0.299 RESID 22 (K): C 178.805 178.805 179.118 -0.313 RESID 22 (K): CA 60.282 60.282 59.097 1.185 RESID 22 (K): CB 32.174 32.174 32.255 -0.081 RESID 22 (K): H 8.021 8.021 7.645 0.376 RESID 23 (V): N 117.470 117.470 118.872 -1.402 RESID 23 (V): HA 3.697 3.697 3.852 -0.155 RESID 23 (V): C 178.291 178.291 178.256 0.035 RESID 23 (V): CA 66.421 66.421 66.309 0.112 RESID 23 (V): CB 31.710 31.710 30.896 0.814 RESID 23 (V): H 7.618 7.618 8.092 -0.474 RESID 24 (S): N 113.371 113.371 116.013 -2.642 RESID 24 (S): HA 4.247 4.247 4.258 -0.011 RESID 24 (S): C 177.015 177.015 176.942 0.073 RESID 24 (S): CA 61.550 61.550 61.887 -0.337 RESID 24 (S): CB 62.987 62.987 63.219 -0.232 RESID 24 (S): H 7.340 7.340 7.719 -0.379 RESID 25 (Y): N 120.532 120.532 123.090 -2.558 RESID 25 (Y): HA 4.252 4.252 4.891 -0.639 RESID 25 (Y): C 176.470 176.470 177.231 -0.761 RESID 25 (Y): CA 61.795 61.795 60.932 0.863 RESID 25 (Y): CB 38.611 38.611 38.368 0.243 RESID 25 (Y): H 8.888 8.888 7.850 1.038 RESID 26 (L): N 115.079 115.079 118.021 -2.942 RESID 26 (L): HA 4.035 4.035 3.823 0.212 RESID 26 (L): C 179.021 179.021 178.581 0.440 RESID 26 (L): CA 56.850 56.850 57.023 -0.173 RESID 26 (L): CB 41.983 41.983 41.919 0.064 RESID 26 (L): H 7.953 7.953 7.903 0.050 RESID 27 (K): N 119.058 119.058 116.916 2.142 RESID 27 (K): HA 4.169 4.169 4.203 -0.034 RESID 27 (K): C 177.375 177.375 176.629 0.746 RESID 27 (K): CA 58.501 58.501 57.530 0.971 RESID 27 (K): CB 32.633 32.633 33.565 -0.932 RESID 27 (K): H 7.503 7.503 7.648 -0.145 RESID 28 (N): N 116.296 116.296 115.572 0.724 RESID 28 (N): HA 4.520 4.520 4.912 -0.392 RESID 28 (N): C 174.134 174.134 174.440 -0.306 RESID 28 (N): CA 53.705 53.705 52.870 0.836 RESID 28 (N): CB 39.366 39.366 39.977 -0.611 RESID 28 (N): H 8.163 8.163 7.786 0.377 RESID 29 (Q): N 123.819 123.819 121.805 2.014 RESID 29 (Q): HA 3.850 3.850 4.481 -0.631 RESID 29 (Q): C 173.785 173.785 175.222 -1.437 RESID 29 (Q): CA 57.602 57.602 57.247 0.355 RESID 29 (Q): CB 28.230 28.230 29.271 -1.041 RESID 29 (Q): H 8.560 8.560 8.758 -0.198 RESID 30 (F): N 116.997 116.997 118.011 -1.014 RESID 30 (F): HA 4.742 4.742 4.746 -0.004 RESID 30 (F): CA 53.470 53.470 55.606 -2.136 RESID 30 (F): CB 39.136 39.136 39.953 -0.817 RESID 30 (F): H 8.014 8.014 7.759 0.255 RESID 31 (P): HA 3.979 3.979 4.412 -0.433 RESID 31 (P): C 177.285 177.285 176.154 1.131 RESID 31 (P): CA 62.264 62.264 62.175 0.089 RESID 31 (P): CB 30.777 30.777 32.671 -1.894 RESID 32 (H): N 120.779 120.779 119.491 1.288 RESID 32 (H): HA 4.575 4.575 4.511 0.064 RESID 32 (H): C 176.601 176.601 177.112 -0.511 RESID 32 (H): CA 55.416 55.416 57.193 -1.777 RESID 32 (H): CB 31.396 31.396 31.445 -0.049 RESID 32 (H): H 8.401 8.401 8.472 -0.071 RESID 33 (D): N 124.390 124.390 122.768 1.622 RESID 33 (D): HA 4.276 4.276 4.345 -0.069 RESID 33 (D): C 178.064 178.064 178.008 0.056 RESID 33 (D): CA 58.486 58.486 57.739 0.747 RESID 33 (D): CB 40.451 40.451 40.724 -0.273 RESID 33 (D): H 8.691 8.691 8.829 -0.138 RESID 34 (S): N 114.256 114.256 115.686 -1.430 RESID 34 (S): HA 4.109 4.109 4.174 -0.065 RESID 34 (S): C 176.645 176.645 175.910 0.735 RESID 34 (S): CA 60.282 60.282 62.017 -1.734 RESID 34 (S): CB 61.931 61.931 62.537 -0.606 RESID 34 (S): H 9.494 9.494 8.579 0.915 RESID 35 (E): N 126.075 126.075 123.081 2.994 RESID 35 (E): HA 4.903 4.903 4.149 0.754 RESID 35 (E): C 177.715 177.715 178.580 -0.865 RESID 35 (E): CA 56.884 56.884 58.977 -2.094 RESID 35 (E): CB 28.521 28.521 29.494 -0.973 RESID 35 (E): H 7.493 7.493 8.171 -0.678 RESID 36 (I): N 120.906 120.906 119.891 1.015 RESID 36 (I): HA 3.603 3.603 3.723 -0.120 RESID 36 (I): C 177.725 177.725 177.969 -0.244 RESID 36 (I): CA 64.945 64.945 64.925 0.020 RESID 36 (I): CB 35.873 35.873 37.936 -2.063 RESID 36 (I): H 7.697 7.697 8.056 -0.359 RESID 37 (I): N 119.451 119.451 119.882 -0.431 RESID 37 (I): HA 3.959 3.959 3.733 0.226 RESID 37 (I): C 178.085 178.085 178.224 -0.139 RESID 37 (I): CA 64.734 64.734 64.766 -0.032 RESID 37 (I): CB 37.781 37.781 37.318 0.463 RESID 37 (I): H 8.229 8.229 7.417 0.812 RESID 38 (R): N 122.344 122.344 120.303 2.041 RESID 38 (R): HA 3.968 3.968 4.059 -0.091 RESID 38 (R): C 179.165 179.165 178.546 0.619 RESID 38 (R): CA 59.921 59.921 58.641 1.280 RESID 38 (R): CB 30.663 30.663 29.510 1.153 RESID 38 (R): H 7.664 7.664 7.506 0.158 RESID 39 (L): N 117.479 117.479 119.286 -1.807 RESID 39 (L): HA 4.026 4.026 3.966 0.060 RESID 39 (L): C 181.316 181.316 179.247 2.069 RESID 39 (L): CA 57.580 57.580 57.644 -0.064 RESID 39 (L): CB 43.384 43.384 41.673 1.711 RESID 39 (L): H 8.629 8.629 7.464 1.165 RESID 40 (M): N 126.468 126.468 118.643 7.825 RESID 40 (M): HA 3.957 3.957 4.220 -0.263 RESID 40 (M): C 178.466 178.466 178.773 -0.307 RESID 40 (M): CA 60.109 60.109 59.091 1.018 RESID 40 (M): CB 34.065 34.065 32.872 1.193 RESID 40 (M): H 9.112 9.112 8.204 0.908 RESID 41 (K): N 119.282 119.282 118.685 0.597 RESID 41 (K): HA 4.040 4.040 4.140 -0.100 RESID 41 (K): C 178.805 178.805 178.910 -0.105 RESID 41 (K): CA 59.215 59.215 58.449 0.766 RESID 41 (K): CB 32.127 32.127 32.143 -0.016 RESID 41 (K): H 7.721 7.721 7.707 0.014 RESID 42 (I): N 114.582 114.582 119.150 -4.568 RESID 42 (I): HA 4.150 4.150 3.962 0.188 RESID 42 (I): C 177.365 177.365 177.631 -0.266 RESID 42 (I): CA 62.717 62.717 63.255 -0.538 RESID 42 (I): CB 38.830 38.830 37.524 1.306 RESID 42 (I): H 7.804 7.804 7.524 0.280 RESID 43 (T): N 107.511 107.511 112.062 -4.551 RESID 43 (T): HA 4.536 4.536 4.179 0.357 RESID 43 (T): C 176.120 176.120 176.106 0.014 RESID 43 (T): CA 63.136 63.136 64.394 -1.258 RESID 43 (T): CB 72.060 72.060 70.127 1.933 RESID 43 (T): H 8.313 8.313 8.230 0.083 RESID 44 (G): N 111.235 111.235 110.050 1.185 RESID 44 (G): C 174.134 174.134 174.115 0.019 RESID 44 (G): CA 45.805 45.805 44.821 0.984 RESID 44 (G): H 8.055 8.055 7.939 0.116 RESID 45 (L): N 120.586 120.586 119.562 1.024 RESID 45 (L): HA 4.505 4.505 4.604 -0.099 RESID 45 (L): C 176.634 176.634 176.524 0.110 RESID 45 (L): CA 53.757 53.757 53.897 -0.140 RESID 45 (L): CB 43.306 43.306 42.742 0.564 RESID 45 (L): H 7.708 7.708 7.622 0.086 RESID 46 (T): N 109.308 109.308 108.382 0.926 RESID 46 (T): HA 4.325 4.325 4.501 -0.176 RESID 46 (T): C 175.215 175.215 175.260 -0.045 RESID 46 (T): CA 60.914 60.914 60.800 0.114 RESID 46 (T): CB 71.237 71.237 70.507 0.730 RESID 46 (T): H 8.570 8.570 7.971 0.599 RESID 47 (K): N 121.342 121.342 122.599 -1.257 RESID 47 (K): HA 3.685 3.685 3.989 -0.304 RESID 47 (K): C 178.805 178.805 178.643 0.162 RESID 47 (K): CA 60.792 60.792 59.964 0.828 RESID 47 (K): CB 32.334 32.334 32.215 0.119 RESID 47 (K): H 8.797 8.797 8.914 -0.117 RESID 48 (G): N 104.143 104.143 106.961 -2.818 RESID 48 (G): C 177.149 177.149 176.540 0.609 RESID 48 (G): CA 46.889 46.889 46.736 0.153 RESID 48 (G): H 8.715 8.715 8.322 0.393 RESID 49 (E): N 121.943 121.943 122.158 -0.215 RESID 49 (E): HA 4.090 4.090 4.099 -0.009 RESID 49 (E): C 179.886 179.886 179.104 0.782 RESID 49 (E): CA 59.183 59.183 59.572 -0.389 RESID 49 (E): CB 30.690 30.690 29.569 1.121 RESID 49 (E): H 7.851 7.851 7.927 -0.076 RESID 50 (I): N 121.748 121.748 120.217 1.531 RESID 50 (I): HA 3.760 3.760 3.960 -0.200 RESID 50 (I): C 177.735 177.735 178.216 -0.481 RESID 50 (I): CA 66.118 66.118 65.212 0.906 RESID 50 (I): CB 38.112 38.112 37.865 0.247 RESID 50 (I): H 8.224 8.224 7.686 0.538 RESID 51 (K): N 119.119 119.119 119.340 -0.221 RESID 51 (K): HA 4.061 4.061 3.983 0.078 RESID 51 (K): C 179.526 179.526 179.240 0.286 RESID 51 (K): CA 61.120 61.120 59.210 1.910 RESID 51 (K): CB 31.896 31.896 31.802 0.094 RESID 51 (K): H 8.842 8.842 8.207 0.635 RESID 52 (K): N 120.252 120.252 119.481 0.771 RESID 52 (K): HA 4.194 4.194 4.104 0.090 RESID 52 (K): C 176.830 176.830 178.637 -1.807 RESID 52 (K): CA 58.750 58.750 59.364 -0.614 RESID 52 (K): CB 32.387 32.387 32.452 -0.065 RESID 52 (K): H 8.208 8.208 7.693 0.515 RESID 53 (W): N 120.333 120.333 121.959 -1.626 RESID 53 (W): HA 4.189 4.189 4.311 -0.122 RESID 53 (W): C 180.266 180.266 178.288 1.978 RESID 53 (W): CA 62.719 62.719 61.423 1.296 RESID 53 (W): CB 28.154 28.154 29.537 -1.383 RESID 53 (W): H 8.132 8.132 8.049 0.083 RESID 54 (F): N 120.742 120.742 116.052 4.690 RESID 54 (F): HA 3.714 3.714 3.966 -0.252 RESID 54 (F): C 177.488 177.488 178.160 -0.672 RESID 54 (F): CA 63.893 63.893 61.989 1.904 RESID 54 (F): CB 39.402 39.402 38.607 0.795 RESID 54 (F): H 8.903 8.903 8.731 0.172 RESID 55 (S): N 113.136 113.136 115.311 -2.175 RESID 55 (S): HA 4.063 4.063 4.342 -0.279 RESID 55 (S): C 177.571 177.571 176.640 0.931 RESID 55 (S): CA 62.419 62.419 61.385 1.034 RESID 55 (S): CB 62.673 62.673 62.806 -0.133 RESID 55 (S): H 8.136 8.136 7.647 0.489 RESID 56 (D): N 122.871 122.871 121.696 1.175 RESID 56 (D): HA 4.298 4.298 4.508 -0.210 RESID 56 (D): C 178.085 178.085 178.509 -0.424 RESID 56 (D): CA 56.963 56.963 57.167 -0.204 RESID 56 (D): CB 39.721 39.721 40.496 -0.775 RESID 56 (D): H 9.091 9.091 7.980 1.111 RESID 57 (T): N 118.957 118.957 116.242 2.715 RESID 57 (T): HA 3.335 3.335 3.665 -0.330 RESID 57 (T): C 175.925 175.925 175.759 0.166 RESID 57 (T): CA 67.064 67.064 65.802 1.262 RESID 57 (T): CB 67.387 67.387 67.614 -0.227 RESID 57 (T): H 7.926 7.926 7.871 0.055 RESID 58 (R): N 120.980 120.980 122.346 -1.366 RESID 58 (R): HA 4.201 4.201 4.130 0.071 RESID 58 (R): C 179.536 179.536 178.006 1.530 RESID 58 (R): CA 59.976 59.976 59.332 0.644 RESID 58 (R): CB 31.394 31.394 30.029 1.365 RESID 58 (R): H 8.139 8.139 7.323 0.816 RESID 59 (Y): N 119.449 119.449 119.014 0.435 RESID 59 (Y): HA 4.144 4.144 4.161 -0.017 RESID 59 (Y): C 178.075 178.075 176.372 1.703 RESID 59 (Y): CA 61.320 61.320 61.088 0.232 RESID 59 (Y): CB 38.002 38.002 38.248 -0.246 RESID 59 (Y): H 8.004 8.004 7.914 0.090 RESID 60 (N): N 118.169 118.169 115.712 2.457 RESID 60 (N): HA 4.354 4.354 4.325 0.029 RESID 60 (N): C 177.005 177.005 177.537 -0.532 RESID 60 (N): CA 55.160 55.160 55.100 0.060 RESID 60 (N): CB 38.292 38.292 38.507 -0.215 RESID 60 (N): H 8.354 8.354 7.741 0.613 RESID 61 (Q): N 118.671 118.671 117.789 0.882 RESID 61 (Q): HA 4.141 4.141 4.140 0.001 RESID 61 (Q): C 177.046 177.046 177.225 -0.179 RESID 61 (Q): CA 57.217 57.217 57.932 -0.715 RESID 61 (Q): CB 28.466 28.466 29.349 -0.884 RESID 61 (Q): H 7.971 7.971 7.818 0.153 RESID 62 (R): N 119.140 119.140 114.284 4.856 RESID 62 (R): HA 4.189 4.189 4.316 -0.127 RESID 62 (R): C 176.655 176.655 176.501 0.154 RESID 62 (R): CA 57.462 57.462 55.885 1.577 RESID 62 (R): CB 29.896 29.896 31.208 -1.312 RESID 62 (R): H 7.690 7.690 7.550 0.140 RESID 63 (N): N 117.472 117.472 119.459 -1.987 RESID 63 (N): HA 4.734 4.734 4.533 0.201 RESID 63 (N): C 175.194 175.194 174.483 0.711 RESID 63 (N): CA 53.141 53.141 53.886 -0.745 RESID 63 (N): CB 38.875 38.875 38.406 0.469 RESID 63 (N): H 8.003 8.003 8.047 -0.044 RESID 64 (S): N 115.768 115.768 115.138 0.630 RESID 64 (S): HA 4.402 4.402 4.503 -0.101 RESID 64 (S): C 174.721 174.721 173.836 0.885 RESID 64 (S): CA 58.758 58.758 59.161 -0.403 RESID 64 (S): CB 63.620 63.620 63.949 -0.329 RESID 64 (S): H 7.942 7.942 8.643 -0.701 RESID 65 (K): N 122.579 122.579 119.111 3.468 RESID 65 (K): HA 4.310 4.310 4.445 -0.135 RESID 65 (K): C 176.665 176.665 177.244 -0.579 RESID 65 (K): CA 56.366 56.366 57.301 -0.935 RESID 65 (K): CB 33.054 33.054 32.905 0.149 RESID 65 (K): H 8.319 8.319 8.449 -0.130 RESID 66 (S): N 115.560 115.560 115.749 -0.189 RESID 66 (S): HA 4.425 4.425 4.527 -0.102 RESID 66 (S): CA 58.577 58.577 58.136 0.441 RESID 66 (S): CB 63.670 63.670 64.166 -0.496 RESID 66 (S): H 8.184 8.184 8.068 0.116 RESID 67 (N): HA 4.703 4.703 4.568 0.135 RESID 67 (N): C 175.196 175.196 174.362 0.834 RESID 67 (N): CA 53.417 53.417 54.227 -0.810 RESID 67 (N): CB 38.593 38.593 38.319 0.274 RESID 68 (Q): N 120.106 120.106 116.913 3.193 RESID 68 (Q): HA 4.303 4.303 4.002 0.301 RESID 68 (Q): C 175.708 175.708 174.631 1.077 RESID 68 (Q): CA 56.172 56.172 56.755 -0.583 RESID 68 (Q): CB 29.172 29.172 27.782 1.390 RESID 68 (Q): H 8.283 8.283 8.671 -0.388 RESID 69 (C): N 119.599 119.599 117.652 1.947 RESID 69 (C): HA 4.404 4.404 4.373 0.031 RESID 69 (C): C 174.412 174.412 175.294 -0.882 RESID 69 (C): CA 58.693 58.693 58.711 -0.018 RESID 69 (C): CB 27.610 27.610 27.836 -0.226 RESID 69 (C): H 8.313 8.313 8.279 0.034 RESID 70 (L): N 123.832 123.832 121.848 1.984 RESID 70 (L): HA 4.267 4.267 4.259 0.008 RESID 70 (L): C 176.645 176.645 175.949 0.696 RESID 70 (L): CA 55.283 55.283 54.979 0.304 RESID 70 (L): CB 42.259 42.259 42.209 0.050 RESID 70 (L): H 8.201 8.201 7.382 0.819 RESID 71 (H): N 119.423 119.423 119.988 -0.565 RESID 71 (H): HA 4.648 4.648 4.570 0.078 RESID 71 (H): C 174.494 174.494 174.495 -0.001 RESID 71 (H): CA 55.424 55.424 54.867 0.556 RESID 71 (H): CB 29.687 29.687 31.343 -1.656 RESID 71 (H): H 8.308 8.308 8.329 -0.021 RESID 72 (L): N 122.990 122.990 125.234 -2.244 RESID 72 (L): HA 4.333 4.333 4.270 0.063 RESID 72 (L): C 176.645 176.645 177.156 -0.511 RESID 72 (L): CA 54.981 54.981 54.306 0.675 RESID 72 (L): CB 42.181 42.181 43.104 -0.923 RESID 72 (L): H 8.146 8.146 8.453 -0.307 RESID 73 (N): HA 4.733 4.733 4.600 0.133 RESID 73 (N): C 173.774 173.774 174.830 -1.056 RESID 73 (N): CA 53.033 53.033 53.457 -0.424 RESID 73 (N): CB 38.928 38.928 37.423 1.505 RESID 73 (N): H 8.428 8.428 8.569 -0.141 N HA C CA CB H RESID 5 (D): -3.842 -0.033 -0.728 -0.917 -0.500 -0.098 RESID 6 (S): -3.772 -0.143 0.398 1.058 0.589 -0.295 RESID 7 (F): -3.042 0.025 0.546 0.792 0.563 0.449 RESID 8 (G): -3.531 ----- -0.222 1.097 ----- -0.144 RESID 9 (I): -1.770 -0.024 0.305 0.025 2.067 -0.321 RESID 10 (R): -1.143 -0.213 -0.426 0.142 -0.213 0.331 RESID 11 (A): 0.993 -0.349 1.155 0.818 -1.126 0.539 RESID 12 (K): 1.045 -0.122 -0.138 0.818 -0.482 -0.038 RESID 13 (K): -0.406 0.063 -0.511 -0.515 2.000 -0.043 RESID 14 (T): -3.744 -0.069 -0.688 0.094 0.383 0.496 RESID 15 (K): -1.532 -0.135 -0.176 0.477 -0.036 0.004 RESID 16 (E): 1.299 0.025 1.068 0.816 -0.505 0.147 RESID 17 (Q): 0.943 -0.184 -0.415 0.398 -0.506 0.259 RESID 18 (L): -3.010 -0.211 0.120 0.264 -0.434 -0.130 RESID 19 (A): -0.083 0.008 0.563 -0.321 0.020 0.301 RESID 20 (E): -2.862 -0.029 0.415 -1.036 -0.221 -0.697 RESID 21 (L): 0.152 -0.410 -1.432 0.723 -2.895 0.139 RESID 22 (K): -2.472 -0.299 -0.313 1.185 -0.081 0.376 RESID 23 (V): -1.402 -0.155 0.035 0.112 0.814 -0.474 RESID 24 (S): -2.642 -0.011 0.073 -0.337 -0.232 -0.379 RESID 25 (Y): -2.558 -0.639 -0.761 0.863 0.243 1.038 RESID 26 (L): -2.942 0.212 0.440 -0.173 0.064 0.050 RESID 27 (K): 2.142 -0.034 0.746 0.971 -0.932 -0.145 RESID 28 (N): 0.724 -0.392 -0.306 0.836 -0.611 0.377 RESID 29 (Q): 2.014 -0.631 -1.437 0.355 -1.041 -0.198 RESID 30 (F): -1.014 -0.004 ----- -2.136 -0.817 0.255 RESID 31 (P): ----- -0.433 1.131 0.089 -1.894 ----- RESID 32 (H): 1.288 0.064 -0.511 -1.777 -0.049 -0.071 RESID 33 (D): 1.622 -0.069 0.056 0.747 -0.273 -0.138 RESID 34 (S): -1.430 -0.065 0.735 -1.734 -0.606 0.915 RESID 35 (E): 2.994 0.754 -0.865 -2.094 -0.973 -0.678 RESID 36 (I): 1.015 -0.120 -0.244 0.020 -2.063 -0.359 RESID 37 (I): -0.431 0.226 -0.139 -0.032 0.463 0.812 RESID 38 (R): 2.041 -0.091 0.619 1.280 1.153 0.158 RESID 39 (L): -1.807 0.060 2.069 -0.064 1.711 1.165 RESID 40 (M): 7.825 -0.263 -0.307 1.018 1.193 0.908 RESID 41 (K): 0.597 -0.100 -0.105 0.766 -0.016 0.014 RESID 42 (I): -4.568 0.188 -0.266 -0.538 1.306 0.280 RESID 43 (T): -4.551 0.357 0.014 -1.258 1.933 0.083 RESID 44 (G): 1.185 ----- 0.019 0.984 ----- 0.116 RESID 45 (L): 1.024 -0.099 0.110 -0.140 0.564 0.086 RESID 46 (T): 0.926 -0.176 -0.045 0.114 0.730 0.599 RESID 47 (K): -1.257 -0.304 0.162 0.828 0.119 -0.117 RESID 48 (G): -2.818 ----- 0.609 0.153 ----- 0.393 RESID 49 (E): -0.215 -0.009 0.782 -0.389 1.121 -0.076 RESID 50 (I): 1.531 -0.200 -0.481 0.906 0.247 0.538 RESID 51 (K): -0.221 0.078 0.286 1.910 0.094 0.635 RESID 52 (K): 0.771 0.090 -1.807 -0.614 -0.065 0.515 RESID 53 (W): -1.626 -0.122 1.978 1.296 -1.383 0.083 RESID 54 (F): 4.690 -0.252 -0.672 1.904 0.795 0.172 RESID 55 (S): -2.175 -0.279 0.931 1.034 -0.133 0.489 RESID 56 (D): 1.175 -0.210 -0.424 -0.204 -0.775 1.111 RESID 57 (T): 2.715 -0.330 0.166 1.262 -0.227 0.055 RESID 58 (R): -1.366 0.071 1.530 0.644 1.365 0.816 RESID 59 (Y): 0.435 -0.017 1.703 0.232 -0.246 0.090 RESID 60 (N): 2.457 0.029 -0.532 0.060 -0.215 0.613 RESID 61 (Q): 0.882 0.001 -0.179 -0.715 -0.884 0.153 RESID 62 (R): 4.856 -0.127 0.154 1.577 -1.312 0.140 RESID 63 (N): -1.987 0.201 0.711 -0.745 0.469 -0.044 RESID 64 (S): 0.630 -0.101 0.885 -0.403 -0.329 -0.701 RESID 65 (K): 3.468 -0.135 -0.579 -0.935 0.149 -0.130 RESID 66 (S): -0.189 -0.102 ----- 0.441 -0.496 0.116 RESID 67 (N): ----- 0.135 0.834 -0.810 0.274 ----- RESID 68 (Q): 3.193 0.301 1.077 -0.583 1.390 -0.388 RESID 69 (C): 1.947 0.031 -0.882 -0.018 -0.226 0.034 RESID 70 (L): 1.984 0.008 0.696 0.304 0.050 0.819 RESID 71 (H): -0.565 0.078 -0.001 0.556 -1.656 -0.021 RESID 72 (L): -2.244 0.063 -0.511 0.675 -0.923 -0.307 RESID 73 (N): ----- 0.133 -1.056 -0.424 1.505 -0.141 DATA CS_STAT_INFO N RMS: 2.422 ppm Count: 66 Average Difference: 0.131 +/- 2.437 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 67 Average Difference: 0.067 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.771 ppm Count: 68 Average Difference: -0.090 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 0.888 ppm Count: 70 Average Difference: -0.163 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 0.968 ppm Count: 67 Average Difference: 0.026 +/- 0.975 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 67 Average Difference: -0.157 +/- 0.426 ppm