For BMRB entry 18680: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.265 0.119 RESID 2 (E): C 174.000 174.000 174.846 -0.846 RESID 2 (E): CB 26.750 26.750 27.784 -1.034 RESID 3 (Q): N 116.986 116.986 122.460 -5.474 RESID 3 (Q): HA 5.164 5.164 4.652 0.512 RESID 3 (Q): C 175.957 175.957 175.414 0.543 RESID 3 (Q): CA 54.114 54.114 54.583 -0.469 RESID 3 (Q): CB 31.857 31.857 31.119 0.739 RESID 3 (Q): H 8.207 8.207 7.912 0.295 RESID 4 (G): N 108.379 108.379 112.937 -4.558 RESID 4 (G): C 172.211 172.211 172.163 0.048 RESID 4 (G): CA 45.669 45.669 45.660 0.009 RESID 4 (G): H 8.672 8.672 8.976 -0.304 RESID 5 (T): N 114.215 114.215 117.468 -3.253 RESID 5 (T): HA 5.236 5.236 5.060 0.176 RESID 5 (T): C 174.086 174.086 174.907 -0.821 RESID 5 (T): CA 59.981 59.981 61.980 -1.999 RESID 5 (T): CB 71.675 71.675 70.121 1.554 RESID 5 (T): H 8.544 8.544 8.061 0.483 RESID 6 (V): N 125.567 125.567 127.583 -2.016 RESID 6 (V): HA 3.553 3.553 3.931 -0.378 RESID 6 (V): C 175.510 175.510 176.184 -0.674 RESID 6 (V): CA 64.827 64.827 63.326 1.501 RESID 6 (V): CB 31.691 31.691 30.823 0.868 RESID 6 (V): H 8.859 8.859 9.002 -0.143 RESID 7 (K): N 135.119 135.119 130.926 4.193 RESID 7 (K): HA 4.285 4.285 4.302 -0.017 RESID 7 (K): C 176.029 176.029 176.181 -0.152 RESID 7 (K): CA 58.549 58.549 58.902 -0.353 RESID 7 (K): CB 34.865 34.865 33.362 1.503 RESID 7 (K): H 9.279 9.279 8.929 0.350 RESID 8 (W): N 111.492 111.492 117.518 -6.026 RESID 8 (W): HA 4.615 4.615 4.845 -0.230 RESID 8 (W): C 173.607 173.607 173.751 -0.144 RESID 8 (W): CA 56.060 56.060 57.706 -1.646 RESID 8 (W): CB 31.013 31.013 31.908 -0.895 RESID 8 (W): H 7.437 7.437 7.918 -0.481 RESID 9 (F): N 120.978 120.978 120.876 0.102 RESID 9 (F): HA 4.232 4.232 5.110 -0.878 RESID 9 (F): C 172.478 172.478 174.002 -1.524 RESID 9 (F): CA 59.188 59.188 54.673 4.515 RESID 9 (F): CB 42.218 42.218 39.911 2.307 RESID 9 (F): H 9.254 9.254 7.289 1.965 RESID 10 (N): N 127.135 127.135 121.316 5.819 RESID 10 (N): HA 4.813 4.813 4.149 0.664 RESID 10 (N): C 174.155 174.155 175.725 -1.570 RESID 10 (N): CA 51.532 51.532 51.530 0.002 RESID 10 (N): CB 39.340 39.340 37.063 2.277 RESID 10 (N): H 8.220 8.220 8.607 -0.387 RESID 11 (A): N 128.688 128.688 127.787 0.901 RESID 11 (A): HA 4.059 4.059 4.065 -0.006 RESID 11 (A): C 178.815 178.815 178.694 0.121 RESID 11 (A): CA 54.572 54.572 54.574 -0.002 RESID 11 (A): CB 18.704 18.704 18.311 0.393 RESID 11 (A): H 9.043 9.043 7.714 1.329 RESID 12 (E): N 117.999 117.999 119.127 -1.128 RESID 12 (E): HA 4.033 4.033 4.123 -0.090 RESID 12 (E): C 178.348 178.348 177.825 0.523 RESID 12 (E): CA 59.047 59.047 58.436 0.611 RESID 12 (E): CB 29.281 29.281 29.519 -0.238 RESID 12 (E): H 8.121 8.121 8.203 -0.082 RESID 13 (K): N 116.143 116.143 116.354 -0.211 RESID 13 (K): HA 4.236 4.236 4.433 -0.197 RESID 13 (K): C 177.411 177.411 177.507 -0.096 RESID 13 (K): CA 56.407 56.407 56.548 -0.141 RESID 13 (K): CB 33.883 33.883 34.206 -0.323 RESID 13 (K): H 7.562 7.562 7.739 -0.177 RESID 14 (G): N 107.674 107.674 107.545 0.129 RESID 14 (G): C 172.411 172.411 173.220 -0.809 RESID 14 (G): CA 46.460 46.460 44.841 1.619 RESID 14 (G): H 8.178 8.178 8.318 -0.140 RESID 15 (F): N 112.634 112.634 119.435 -6.801 RESID 15 (F): HA 5.044 5.044 4.918 0.126 RESID 15 (F): C 171.846 171.846 173.958 -2.112 RESID 15 (F): CA 55.320 55.320 56.738 -1.418 RESID 15 (F): CB 41.882 41.882 42.145 -0.264 RESID 15 (F): H 6.655 6.655 7.659 -1.004 RESID 16 (G): N 105.546 105.546 108.214 -2.668 RESID 16 (G): C 170.465 170.465 172.186 -1.721 RESID 16 (G): CA 45.210 45.210 43.392 1.818 RESID 16 (G): H 8.018 8.018 8.941 -0.923 RESID 17 (F): N 114.706 114.706 121.789 -7.083 RESID 17 (F): HA 5.169 5.169 5.415 -0.246 RESID 17 (F): C 174.567 174.567 175.282 -0.715 RESID 17 (F): CA 56.740 56.740 56.591 0.149 RESID 17 (F): CB 45.922 45.922 42.209 3.713 RESID 17 (F): H 7.746 7.746 9.221 -1.475 RESID 18 (I): N 122.670 122.670 121.628 1.042 RESID 18 (I): HA 4.135 4.135 4.763 -0.628 RESID 18 (I): C 174.418 174.418 174.365 0.053 RESID 18 (I): CA 59.917 59.917 60.144 -0.227 RESID 18 (I): CB 41.519 41.519 42.251 -0.732 RESID 18 (I): H 9.414 9.414 8.707 0.707 RESID 19 (E): N 126.801 126.801 125.313 1.488 RESID 19 (E): HA 4.930 4.930 4.640 0.290 RESID 19 (E): C 175.136 175.136 174.610 0.526 RESID 19 (E): CA 55.031 55.031 55.540 -0.509 RESID 19 (E): CB 32.398 32.398 32.310 0.088 RESID 19 (E): H 9.271 9.271 8.743 0.528 RESID 20 (R): N 123.599 123.599 125.659 -2.060 RESID 20 (R): HA 4.169 4.169 4.615 -0.446 RESID 20 (R): C 176.313 176.313 176.023 0.290 RESID 20 (R): CA 55.071 55.071 54.572 0.499 RESID 20 (R): CB 33.049 33.049 32.679 0.370 RESID 20 (R): H 9.427 9.427 8.196 1.231 RESID 21 (E): N 121.362 121.362 123.617 -2.255 RESID 21 (E): HA 4.123 4.123 4.001 0.122 RESID 21 (E): C 177.242 177.242 176.625 0.617 RESID 21 (E): CA 58.758 58.758 59.341 -0.583 RESID 21 (E): CB 29.867 29.867 29.601 0.266 RESID 21 (E): H 9.065 9.065 8.883 0.182 RESID 22 (N): N 115.125 115.125 116.449 -1.324 RESID 22 (N): HA 4.757 4.757 4.673 0.084 RESID 22 (N): C 174.890 174.890 174.507 0.383 RESID 22 (N): CA 53.260 53.260 53.906 -0.645 RESID 22 (N): CB 39.030 39.030 39.113 -0.083 RESID 22 (N): H 8.280 8.280 8.149 0.131 RESID 23 (G): N 107.628 107.628 107.634 -0.006 RESID 23 (G): C 173.040 173.040 172.740 0.300 RESID 23 (G): CA 44.629 44.629 44.993 -0.364 RESID 23 (G): H 7.875 7.875 7.642 0.233 RESID 24 (D): N 119.673 119.673 121.302 -1.629 RESID 24 (D): HA 4.626 4.626 4.731 -0.105 RESID 24 (D): C 175.861 175.861 174.938 0.923 RESID 24 (D): CA 54.066 54.066 52.636 1.429 RESID 24 (D): CB 41.687 41.687 38.994 2.693 RESID 24 (D): H 8.388 8.388 8.537 -0.149 RESID 25 (D): N 120.475 120.475 116.909 3.566 RESID 25 (D): HA 5.033 5.033 4.552 0.481 RESID 25 (D): C 176.182 176.182 175.283 0.899 RESID 25 (D): CA 54.860 54.860 53.633 1.228 RESID 25 (D): CB 42.299 42.299 40.190 2.109 RESID 25 (D): H 8.615 8.615 7.748 0.867 RESID 26 (V): N 120.104 120.104 121.095 -0.991 RESID 26 (V): HA 4.342 4.342 4.463 -0.121 RESID 26 (V): C 174.564 174.564 175.486 -0.922 RESID 26 (V): CA 60.578 60.578 62.867 -2.289 RESID 26 (V): CB 34.855 34.855 32.027 2.828 RESID 26 (V): H 9.290 9.290 7.892 1.398 RESID 27 (F): N 130.351 130.351 128.893 1.458 RESID 27 (F): HA 3.737 3.737 4.748 -1.011 RESID 27 (F): C 172.750 172.750 175.580 -2.830 RESID 27 (F): CA 58.906 58.906 57.909 0.997 RESID 27 (F): CB 40.230 40.230 38.871 1.359 RESID 27 (F): H 8.356 8.356 9.413 -1.057 RESID 28 (V): N 124.583 124.583 124.663 -0.080 RESID 28 (V): HA 4.406 4.406 4.376 0.030 RESID 28 (V): C 170.415 170.415 173.631 -3.216 RESID 28 (V): CA 57.733 57.733 60.092 -2.359 RESID 28 (V): CB 34.375 34.375 33.658 0.717 RESID 28 (V): H 7.738 7.738 8.767 -1.029 RESID 29 (H): N 127.671 127.671 123.666 4.005 RESID 29 (H): HA 4.762 4.762 4.669 0.093 RESID 29 (H): C 177.292 177.292 175.161 2.131 RESID 29 (H): CA 55.860 55.860 53.883 1.977 RESID 29 (H): CB 33.550 33.550 32.381 1.169 RESID 29 (H): H 8.644 8.644 8.224 0.420 RESID 30 (F): N 123.263 123.263 119.045 4.218 RESID 30 (F): HA 4.031 4.031 4.372 -0.342 RESID 30 (F): C 176.013 176.013 176.910 -0.897 RESID 30 (F): CA 59.970 59.970 59.522 0.448 RESID 30 (F): CB 37.320 37.320 38.060 -0.740 RESID 30 (F): H 8.293 8.293 9.080 -0.787 RESID 31 (S): N 117.100 117.100 116.044 1.056 RESID 31 (S): HA 3.864 3.864 4.356 -0.492 RESID 31 (S): C 175.135 175.135 174.594 0.541 RESID 31 (S): CA 59.831 59.831 60.219 -0.388 RESID 31 (S): CB 62.609 62.609 63.147 -0.538 RESID 31 (S): H 7.604 7.604 7.892 -0.288 RESID 32 (A): N 124.110 124.110 122.798 1.312 RESID 32 (A): HA 4.473 4.473 4.551 -0.078 RESID 32 (A): C 177.521 177.521 175.074 2.447 RESID 32 (A): CA 52.214 52.214 50.488 1.726 RESID 32 (A): CB 20.954 20.954 19.846 1.108 RESID 32 (A): H 8.034 8.034 7.491 0.543 RESID 33 (I): N 119.895 119.895 119.522 0.373 RESID 33 (I): HA 3.870 3.870 4.000 -0.130 RESID 33 (I): C 175.648 175.648 175.274 0.374 RESID 33 (I): CA 62.335 62.335 60.858 1.477 RESID 33 (I): CB 37.897 37.897 39.283 -1.386 RESID 33 (I): H 7.420 7.420 7.266 0.154 RESID 34 (Q): N 127.419 127.419 127.603 -0.184 RESID 34 (Q): HA 4.329 4.329 4.495 -0.166 RESID 34 (Q): C 176.188 176.188 175.252 0.936 RESID 34 (Q): CA 55.470 55.470 55.349 0.122 RESID 34 (Q): CB 29.679 29.679 30.510 -0.831 RESID 34 (Q): H 8.756 8.756 8.680 0.076 RESID 35 (G): N 110.056 110.056 105.075 4.981 RESID 35 (G): C 173.464 173.464 173.812 -0.348 RESID 35 (G): CA 44.582 44.582 44.690 -0.107 RESID 35 (G): H 8.413 8.413 8.287 0.126 RESID 36 (D): N 119.951 119.951 118.213 1.738 RESID 36 (D): HA 4.760 4.760 4.454 0.306 RESID 36 (D): C 176.683 176.683 176.617 0.066 RESID 36 (D): CA 53.892 53.892 55.283 -1.391 RESID 36 (D): CB 41.969 41.969 40.194 1.775 RESID 36 (D): H 8.318 8.318 8.672 -0.354 RESID 37 (G): N 108.637 108.637 103.541 5.096 RESID 37 (G): C 173.823 173.823 174.411 -0.588 RESID 37 (G): CA 44.777 44.777 44.967 -0.190 RESID 37 (G): H 8.328 8.328 8.105 0.223 RESID 38 (F): N 120.574 120.574 123.819 -3.245 RESID 38 (F): HA 4.437 4.437 4.421 0.016 RESID 38 (F): C 176.130 176.130 174.109 2.021 RESID 38 (F): CA 57.899 57.899 57.980 -0.081 RESID 38 (F): CB 38.978 38.978 37.465 1.513 RESID 38 (F): H 8.159 8.159 7.781 0.378 RESID 39 (K): N 125.210 125.210 119.230 5.980 RESID 39 (K): HA 4.219 4.219 4.619 -0.400 RESID 39 (K): C 174.139 174.139 176.163 -2.024 RESID 39 (K): CA 55.616 55.616 55.193 0.423 RESID 39 (K): CB 32.390 32.390 33.384 -0.994 RESID 39 (K): H 8.281 8.281 7.780 0.501 RESID 40 (S): N 113.646 113.646 116.288 -2.642 RESID 40 (S): HA 3.924 3.924 4.539 -0.615 RESID 40 (S): C 171.892 171.892 173.523 -1.631 RESID 40 (S): CA 56.418 56.418 57.802 -1.384 RESID 40 (S): CB 64.238 64.238 64.040 0.198 RESID 40 (S): H 7.550 7.550 8.014 -0.464 RESID 41 (L): N 119.035 119.035 126.776 -7.741 RESID 41 (L): HA 4.387 4.387 4.387 -0.000 RESID 41 (L): C 174.127 174.127 174.962 -0.835 RESID 41 (L): CA 52.783 52.783 53.947 -1.164 RESID 41 (L): CB 45.968 45.968 43.008 2.960 RESID 41 (L): H 5.975 5.975 8.416 -2.441 RESID 42 (D): N 119.827 119.827 121.588 -1.761 RESID 42 (D): HA 4.833 4.833 4.846 -0.013 RESID 42 (D): C 175.645 175.645 175.123 0.522 RESID 42 (D): CA 52.608 52.608 52.170 0.438 RESID 42 (D): CB 42.801 42.801 44.392 -1.591 RESID 42 (D): H 8.264 8.264 8.443 -0.179 RESID 43 (E): N 120.722 120.722 123.981 -3.259 RESID 43 (E): HA 3.546 3.546 4.291 -0.745 RESID 43 (E): C 177.348 177.348 177.337 0.011 RESID 43 (E): CA 58.276 58.276 57.383 0.893 RESID 43 (E): CB 29.379 29.379 29.094 0.285 RESID 43 (E): H 8.676 8.676 9.134 -0.458 RESID 44 (G): N 113.780 113.780 114.717 -0.937 RESID 44 (G): C 173.863 173.863 173.941 -0.078 RESID 44 (G): CA 44.865 44.865 44.881 -0.016 RESID 44 (G): H 9.052 9.052 9.298 -0.246 RESID 45 (Q): N 120.501 120.501 118.664 1.837 RESID 45 (Q): HA 4.161 4.161 4.548 -0.387 RESID 45 (Q): C 175.485 175.485 174.322 1.163 RESID 45 (Q): CA 55.902 55.902 54.779 1.123 RESID 45 (Q): CB 30.492 30.492 30.332 0.160 RESID 45 (Q): H 7.693 7.693 7.741 -0.048 RESID 46 (A): N 130.602 130.602 124.333 6.269 RESID 46 (A): HA 4.979 4.979 5.180 -0.201 RESID 46 (A): C 178.200 178.200 176.150 2.050 RESID 46 (A): CA 52.299 52.299 50.690 1.609 RESID 46 (A): CB 18.947 18.947 20.467 -1.520 RESID 46 (A): H 8.924 8.924 8.457 0.467 RESID 47 (V): N 115.106 115.106 117.291 -2.185 RESID 47 (V): HA 5.420 5.420 4.705 0.715 RESID 47 (V): C 175.545 175.545 174.402 1.143 RESID 47 (V): CA 58.798 58.798 60.380 -1.583 RESID 47 (V): CB 37.068 37.068 35.391 1.677 RESID 47 (V): H 8.705 8.705 8.947 -0.242 RESID 48 (T): N 112.990 112.990 117.584 -4.594 RESID 48 (T): HA 5.432 5.432 4.819 0.613 RESID 48 (T): C 173.871 173.871 173.498 0.373 RESID 48 (T): CA 59.986 59.986 61.954 -1.968 RESID 48 (T): CB 71.181 71.181 70.767 0.414 RESID 48 (T): H 9.050 9.050 8.681 0.369 RESID 49 (F): N 115.845 115.845 121.852 -6.007 RESID 49 (F): HA 5.027 5.027 5.283 -0.256 RESID 49 (F): C 171.959 171.959 172.625 -0.666 RESID 49 (F): CA 56.433 56.433 56.358 0.075 RESID 49 (F): CB 39.766 39.766 40.666 -0.900 RESID 49 (F): H 8.148 8.148 8.412 -0.264 RESID 50 (D): N 118.155 118.155 117.984 0.171 RESID 50 (D): HA 5.211 5.211 4.922 0.289 RESID 50 (D): C 175.646 175.646 174.718 0.928 RESID 50 (D): CA 52.596 52.596 52.467 0.129 RESID 50 (D): CB 43.925 43.925 44.683 -0.758 RESID 50 (D): H 8.865 8.865 8.471 0.394 RESID 51 (V): N 120.517 120.517 122.284 -1.767 RESID 51 (V): HA 4.779 4.779 4.751 0.028 RESID 51 (V): C 175.099 175.099 175.027 0.072 RESID 51 (V): CA 61.697 61.697 61.790 -0.093 RESID 51 (V): CB 33.946 33.946 34.657 -0.711 RESID 51 (V): H 8.723 8.723 8.475 0.248 RESID 52 (E): N 127.198 127.198 128.254 -1.056 RESID 52 (E): HA 4.735 4.735 4.732 0.003 RESID 52 (E): C 175.139 175.139 175.598 -0.459 RESID 52 (E): CA 53.902 53.902 55.060 -1.158 RESID 52 (E): CB 32.655 32.655 31.580 1.075 RESID 52 (E): H 9.129 9.129 8.943 0.186 RESID 53 (E): N 123.170 123.170 126.596 -3.426 RESID 53 (E): HA 4.328 4.328 4.453 -0.125 RESID 53 (E): C 176.524 176.524 176.612 -0.088 RESID 53 (E): CA 56.380 56.380 56.374 0.006 RESID 53 (E): CB 29.500 29.500 30.345 -0.845 RESID 53 (E): H 8.726 8.726 8.929 -0.203 RESID 54 (G): N 112.491 112.491 112.491 0.000 RESID 54 (G): C 174.781 174.781 174.150 0.631 RESID 54 (G): CA 44.306 44.306 44.660 -0.354 RESID 54 (G): H 7.941 7.941 8.690 -0.749 RESID 55 (Q): N 122.070 122.070 121.372 0.698 RESID 55 (Q): HA 4.412 4.412 4.175 0.237 RESID 55 (Q): C 175.828 175.828 175.635 0.193 RESID 55 (Q): CA 56.220 56.220 56.312 -0.092 RESID 55 (Q): CB 30.320 30.320 26.623 3.697 RESID 55 (Q): H 8.370 8.370 8.463 -0.093 RESID 56 (R): N 116.689 116.689 121.710 -5.021 RESID 56 (R): HA 4.328 4.328 3.975 0.353 RESID 56 (R): C 175.537 175.537 175.246 0.291 RESID 56 (R): CA 55.414 55.414 56.876 -1.462 RESID 56 (R): CB 29.717 29.717 28.082 1.635 RESID 56 (R): H 8.518 8.518 8.357 0.161 RESID 57 (G): N 108.606 108.606 108.819 -0.213 RESID 57 (G): C 171.735 171.735 171.581 0.154 RESID 57 (G): CA 44.524 44.524 44.724 -0.201 RESID 57 (G): H 7.475 7.475 8.118 -0.643 RESID 58 (P): HA 4.777 4.777 4.799 -0.022 RESID 58 (P): C 176.667 176.667 175.471 1.196 RESID 58 (P): CA 63.276 63.276 62.311 0.965 RESID 58 (P): CB 32.565 32.565 31.321 1.244 RESID 59 (Q): N 121.103 121.103 123.691 -2.588 RESID 59 (Q): HA 5.293 5.293 5.355 -0.062 RESID 59 (Q): C 173.637 173.637 174.558 -0.921 RESID 59 (Q): CA 53.776 53.776 53.059 0.717 RESID 59 (Q): CB 32.282 32.282 32.443 -0.161 RESID 59 (Q): H 9.155 9.155 8.406 0.749 RESID 60 (A): N 123.710 123.710 124.164 -0.454 RESID 60 (A): HA 4.925 4.925 5.159 -0.234 RESID 60 (A): C 176.239 176.239 175.905 0.334 RESID 60 (A): CA 51.002 51.002 51.020 -0.018 RESID 60 (A): CB 20.531 20.531 20.035 0.496 RESID 60 (A): H 8.811 8.811 8.875 -0.064 RESID 61 (A): N 123.711 123.711 125.765 -2.054 RESID 61 (A): HA 4.693 4.693 4.650 0.043 RESID 61 (A): C 175.918 175.918 175.649 0.269 RESID 61 (A): CA 50.312 50.312 50.642 -0.330 RESID 61 (A): CB 23.027 23.027 22.605 0.422 RESID 61 (A): H 9.201 9.201 8.994 0.207 RESID 62 (N): N 118.664 118.664 116.801 1.863 RESID 62 (N): HA 4.247 4.247 4.380 -0.133 RESID 62 (N): C 173.741 173.741 173.927 -0.186 RESID 62 (N): CA 53.826 53.826 53.728 0.098 RESID 62 (N): CB 37.320 37.320 36.486 0.834 RESID 62 (N): H 9.337 9.337 8.631 0.706 RESID 63 (V): N 117.105 117.105 121.293 -4.188 RESID 63 (V): HA 4.456 4.456 4.167 0.289 RESID 63 (V): C 175.457 175.457 174.802 0.655 RESID 63 (V): CA 62.869 62.869 62.535 0.334 RESID 63 (V): CB 31.536 31.536 32.100 -0.564 RESID 63 (V): H 8.090 8.090 7.974 0.116 RESID 64 (Q): N 126.653 126.653 127.805 -1.152 RESID 64 (Q): HA 4.790 4.790 4.619 0.171 RESID 64 (Q): C 175.304 175.304 174.237 1.067 RESID 64 (Q): CA 53.742 53.742 53.734 0.008 RESID 64 (Q): CB 32.370 32.370 33.269 -0.899 RESID 64 (Q): H 9.052 9.052 9.030 0.022 RESID 65 (K): N 122.351 122.351 123.568 -1.217 RESID 65 (K): HA 4.273 4.273 4.208 0.065 RESID 65 (K): C 175.514 175.514 175.805 -0.291 RESID 65 (K): CA 57.989 57.989 55.170 2.819 RESID 65 (K): CB 32.708 32.708 32.394 0.314 RESID 65 (K): H 8.628 8.628 8.394 0.234 N HA C CA CB H RESID 3 (Q): -5.474 0.512 0.543 -0.469 0.739 0.295 RESID 4 (G): -4.558 ----- 0.048 0.009 ----- -0.304 RESID 5 (T): -3.253 0.176 -0.821 -1.999 1.554 0.483 RESID 6 (V): -2.016 -0.378 -0.674 1.501 0.868 -0.143 RESID 7 (K): 4.193 -0.017 -0.152 -0.353 1.503 0.350 RESID 8 (W): -6.026 -0.230 -0.144 -1.646 -0.895 -0.481 RESID 9 (F): 0.102 -0.878 -1.524 4.515 2.307 1.965 RESID 10 (N): 5.819 0.664 -1.570 0.002 2.277 -0.387 RESID 11 (A): 0.901 -0.006 0.121 -0.002 0.393 1.329 RESID 12 (E): -1.128 -0.090 0.523 0.611 -0.238 -0.082 RESID 13 (K): -0.211 -0.197 -0.096 -0.141 -0.323 -0.177 RESID 14 (G): 0.129 ----- -0.809 1.619 ----- -0.140 RESID 15 (F): -6.801 0.126 -2.112 -1.418 -0.264 -1.004 RESID 16 (G): -2.668 ----- -1.721 1.818 ----- -0.923 RESID 17 (F): -7.083 -0.246 -0.715 0.149 3.713 -1.475 RESID 18 (I): 1.042 -0.628 0.053 -0.227 -0.732 0.707 RESID 19 (E): 1.488 0.290 0.526 -0.509 0.088 0.528 RESID 20 (R): -2.060 -0.446 0.290 0.499 0.370 1.231 RESID 21 (E): -2.255 0.122 0.617 -0.583 0.266 0.182 RESID 22 (N): -1.324 0.084 0.383 -0.645 -0.083 0.131 RESID 23 (G): -0.006 ----- 0.300 -0.364 ----- 0.233 RESID 24 (D): -1.629 -0.105 0.923 1.429 2.693 -0.149 RESID 25 (D): 3.566 0.481 0.899 1.228 2.109 0.867 RESID 26 (V): -0.991 -0.121 -0.922 -2.289 2.828 1.398 RESID 27 (F): 1.458 -1.011 -2.830 0.997 1.359 -1.057 RESID 28 (V): -0.080 0.030 -3.216 -2.359 0.717 -1.029 RESID 29 (H): 4.005 0.093 2.131 1.977 1.169 0.420 RESID 30 (F): 4.218 -0.342 -0.897 0.448 -0.740 -0.787 RESID 31 (S): 1.056 -0.492 0.541 -0.388 -0.538 -0.288 RESID 32 (A): 1.312 -0.078 2.447 1.726 1.108 0.543 RESID 33 (I): 0.373 -0.130 0.374 1.477 -1.386 0.154 RESID 34 (Q): -0.184 -0.166 0.936 0.122 -0.831 0.076 RESID 35 (G): 4.981 ----- -0.348 -0.107 ----- 0.126 RESID 36 (D): 1.738 0.306 0.066 -1.391 1.775 -0.354 RESID 37 (G): 5.096 ----- -0.588 -0.190 ----- 0.223 RESID 38 (F): -3.245 0.016 2.021 -0.081 1.513 0.378 RESID 39 (K): 5.980 -0.400 -2.024 0.423 -0.994 0.501 RESID 40 (S): -2.642 -0.615 -1.631 -1.384 0.198 -0.464 RESID 41 (L): -7.741 -0.000 -0.835 -1.164 2.960 -2.441 RESID 42 (D): -1.761 -0.013 0.522 0.438 -1.591 -0.179 RESID 43 (E): -3.259 -0.745 0.011 0.893 0.285 -0.458 RESID 44 (G): -0.937 ----- -0.078 -0.016 ----- -0.246 RESID 45 (Q): 1.837 -0.387 1.163 1.123 0.160 -0.048 RESID 46 (A): 6.269 -0.201 2.050 1.609 -1.520 0.467 RESID 47 (V): -2.185 0.715 1.143 -1.583 1.677 -0.242 RESID 48 (T): -4.594 0.613 0.373 -1.968 0.414 0.369 RESID 49 (F): -6.007 -0.256 -0.666 0.075 -0.900 -0.264 RESID 50 (D): 0.171 0.289 0.928 0.129 -0.758 0.394 RESID 51 (V): -1.767 0.028 0.072 -0.093 -0.711 0.248 RESID 52 (E): -1.056 0.003 -0.459 -1.158 1.075 0.186 RESID 53 (E): -3.426 -0.125 -0.088 0.006 -0.845 -0.203 RESID 54 (G): 0.000 ----- 0.631 -0.354 ----- -0.749 RESID 55 (Q): 0.698 0.237 0.193 -0.092 3.697 -0.093 RESID 56 (R): -5.021 0.353 0.291 -1.462 1.635 0.161 RESID 57 (G): -0.213 ----- 0.154 -0.201 ----- -0.643 RESID 58 (P): ----- -0.022 1.196 0.965 1.244 ----- RESID 59 (Q): -2.588 -0.062 -0.921 0.717 -0.161 0.749 RESID 60 (A): -0.454 -0.234 0.334 -0.018 0.496 -0.064 RESID 61 (A): -2.054 0.043 0.269 -0.330 0.422 0.207 RESID 62 (N): 1.863 -0.133 -0.186 0.098 0.834 0.706 RESID 63 (V): -4.188 0.289 0.655 0.334 -0.564 0.116 RESID 64 (Q): -1.152 0.171 1.067 0.008 -0.899 0.022 RESID 65 (K): -1.217 0.065 -0.291 2.819 0.314 0.234 DATA CS_STAT_INFO N RMS: 3.340 ppm Count: 62 Average Difference: 0.725 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 73 Average Difference: -0.005 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 64 Average Difference: 0.037 +/- 1.097 ppm DATA CS_STAT_INFO CA RMS: 1.223 ppm Count: 63 Average Difference: -0.076 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 55 Average Difference: -0.523 +/- 1.316 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 62 Average Difference: -0.018 +/- 0.692 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.411 -0.027 RESID 2 (E): C 174.000 174.000 173.894 0.106 RESID 2 (E): CB 26.750 26.750 28.939 -2.189 RESID 3 (Q): N 116.986 116.986 124.921 -7.935 RESID 3 (Q): HA 5.164 5.164 5.163 0.001 RESID 3 (Q): C 175.957 175.957 174.729 1.228 RESID 3 (Q): CA 54.114 54.114 54.136 -0.022 RESID 3 (Q): CB 31.857 31.857 31.934 -0.077 RESID 3 (Q): H 8.207 8.207 7.848 0.359 RESID 4 (G): N 108.379 108.379 112.187 -3.808 RESID 4 (G): C 172.211 172.211 172.368 -0.157 RESID 4 (G): CA 45.669 45.669 44.925 0.744 RESID 4 (G): H 8.672 8.672 8.858 -0.186 RESID 5 (T): N 114.215 114.215 117.054 -2.839 RESID 5 (T): HA 5.236 5.236 4.978 0.258 RESID 5 (T): C 174.086 174.086 174.692 -0.606 RESID 5 (T): CA 59.981 59.981 62.635 -2.654 RESID 5 (T): CB 71.675 71.675 70.081 1.594 RESID 5 (T): H 8.544 8.544 8.734 -0.190 RESID 6 (V): N 125.567 125.567 128.676 -3.109 RESID 6 (V): HA 3.553 3.553 3.914 -0.361 RESID 6 (V): C 175.510 175.510 176.144 -0.634 RESID 6 (V): CA 64.827 64.827 63.797 1.030 RESID 6 (V): CB 31.691 31.691 30.919 0.772 RESID 6 (V): H 8.859 8.859 9.144 -0.285 RESID 7 (K): N 135.119 135.119 130.015 5.104 RESID 7 (K): HA 4.285 4.285 4.255 0.030 RESID 7 (K): C 176.029 176.029 176.039 -0.010 RESID 7 (K): CA 58.549 58.549 59.044 -0.494 RESID 7 (K): CB 34.865 34.865 33.361 1.504 RESID 7 (K): H 9.279 9.279 8.400 0.879 RESID 8 (W): N 111.492 111.492 116.635 -5.143 RESID 8 (W): HA 4.615 4.615 4.731 -0.116 RESID 8 (W): C 173.607 173.607 173.945 -0.338 RESID 8 (W): CA 56.060 56.060 58.029 -1.969 RESID 8 (W): CB 31.013 31.013 31.644 -0.631 RESID 8 (W): H 7.437 7.437 7.970 -0.533 RESID 9 (F): N 120.978 120.978 120.036 0.942 RESID 9 (F): HA 4.232 4.232 5.065 -0.833 RESID 9 (F): C 172.478 172.478 173.856 -1.378 RESID 9 (F): CA 59.188 59.188 54.080 5.108 RESID 9 (F): CB 42.218 42.218 38.700 3.518 RESID 9 (F): H 9.254 9.254 7.794 1.460 RESID 10 (N): N 127.135 127.135 122.745 4.390 RESID 10 (N): HA 4.813 4.813 4.902 -0.089 RESID 10 (N): C 174.155 174.155 175.844 -1.689 RESID 10 (N): CA 51.532 51.532 53.032 -1.500 RESID 10 (N): CB 39.340 39.340 37.366 1.974 RESID 10 (N): H 8.220 8.220 9.063 -0.843 RESID 11 (A): N 128.688 128.688 126.176 2.512 RESID 11 (A): HA 4.059 4.059 4.112 -0.053 RESID 11 (A): C 178.815 178.815 178.444 0.371 RESID 11 (A): CA 54.572 54.572 54.402 0.170 RESID 11 (A): CB 18.704 18.704 18.485 0.219 RESID 11 (A): H 9.043 9.043 7.776 1.267 RESID 12 (E): N 117.999 117.999 117.912 0.087 RESID 12 (E): HA 4.033 4.033 4.123 -0.090 RESID 12 (E): C 178.348 178.348 177.785 0.563 RESID 12 (E): CA 59.047 59.047 58.642 0.405 RESID 12 (E): CB 29.281 29.281 29.703 -0.423 RESID 12 (E): H 8.121 8.121 8.557 -0.436 RESID 13 (K): N 116.143 116.143 116.013 0.130 RESID 13 (K): HA 4.236 4.236 4.399 -0.163 RESID 13 (K): C 177.411 177.411 176.226 1.185 RESID 13 (K): CA 56.407 56.407 55.980 0.427 RESID 13 (K): CB 33.883 33.883 33.792 0.091 RESID 13 (K): H 7.562 7.562 7.577 -0.015 RESID 14 (G): N 107.674 107.674 108.178 -0.504 RESID 14 (G): C 172.411 172.411 173.256 -0.845 RESID 14 (G): CA 46.460 46.460 45.398 1.062 RESID 14 (G): H 8.178 8.178 8.005 0.173 RESID 15 (F): N 112.634 112.634 117.923 -5.289 RESID 15 (F): HA 5.044 5.044 4.943 0.101 RESID 15 (F): C 171.846 171.846 174.213 -2.367 RESID 15 (F): CA 55.320 55.320 56.282 -0.962 RESID 15 (F): CB 41.882 41.882 42.189 -0.307 RESID 15 (F): H 6.655 6.655 7.741 -1.086 RESID 16 (G): N 105.546 105.546 105.318 0.228 RESID 16 (G): C 170.465 170.465 171.528 -1.063 RESID 16 (G): CA 45.210 45.210 44.402 0.808 RESID 16 (G): H 8.018 8.018 7.650 0.368 RESID 17 (F): N 114.706 114.706 118.485 -3.779 RESID 17 (F): HA 5.169 5.169 5.548 -0.379 RESID 17 (F): C 174.567 174.567 174.526 0.041 RESID 17 (F): CA 56.740 56.740 56.783 -0.043 RESID 17 (F): CB 45.922 45.922 44.081 1.841 RESID 17 (F): H 7.746 7.746 9.255 -1.509 RESID 18 (I): N 122.670 122.670 121.163 1.507 RESID 18 (I): HA 4.135 4.135 4.847 -0.712 RESID 18 (I): C 174.418 174.418 173.910 0.508 RESID 18 (I): CA 59.917 59.917 60.111 -0.194 RESID 18 (I): CB 41.519 41.519 42.710 -1.191 RESID 18 (I): H 9.414 9.414 9.167 0.247 RESID 19 (E): N 126.801 126.801 124.419 2.382 RESID 19 (E): HA 4.930 4.930 4.878 0.052 RESID 19 (E): C 175.136 175.136 174.632 0.504 RESID 19 (E): CA 55.031 55.031 54.775 0.256 RESID 19 (E): CB 32.398 32.398 33.412 -1.014 RESID 19 (E): H 9.271 9.271 9.129 0.142 RESID 20 (R): N 123.599 123.599 125.509 -1.910 RESID 20 (R): HA 4.169 4.169 4.798 -0.629 RESID 20 (R): C 176.313 176.313 177.397 -1.084 RESID 20 (R): CA 55.071 55.071 54.802 0.269 RESID 20 (R): CB 33.049 33.049 33.133 -0.084 RESID 20 (R): H 9.427 9.427 8.667 0.760 RESID 21 (E): N 121.362 121.362 122.980 -1.618 RESID 21 (E): HA 4.123 4.123 4.093 0.030 RESID 21 (E): C 177.242 177.242 176.595 0.647 RESID 21 (E): CA 58.758 58.758 58.699 0.059 RESID 21 (E): CB 29.867 29.867 29.424 0.443 RESID 21 (E): H 9.065 9.065 8.930 0.135 RESID 22 (N): N 115.125 115.125 116.767 -1.642 RESID 22 (N): HA 4.757 4.757 4.766 -0.009 RESID 22 (N): C 174.890 174.890 174.071 0.819 RESID 22 (N): CA 53.260 53.260 52.817 0.443 RESID 22 (N): CB 39.030 39.030 38.788 0.242 RESID 22 (N): H 8.280 8.280 8.173 0.107 RESID 23 (G): N 107.628 107.628 108.749 -1.121 RESID 23 (G): C 173.040 173.040 172.042 0.998 RESID 23 (G): CA 44.629 44.629 45.340 -0.711 RESID 23 (G): H 7.875 7.875 7.216 0.659 RESID 24 (D): N 119.673 119.673 122.954 -3.281 RESID 24 (D): HA 4.626 4.626 4.602 0.024 RESID 24 (D): C 175.861 175.861 175.892 -0.031 RESID 24 (D): CA 54.066 54.066 53.729 0.337 RESID 24 (D): CB 41.687 41.687 42.270 -0.583 RESID 24 (D): H 8.388 8.388 8.149 0.239 RESID 25 (D): N 120.475 120.475 118.161 2.314 RESID 25 (D): HA 5.033 5.033 4.506 0.527 RESID 25 (D): C 176.182 176.182 174.951 1.231 RESID 25 (D): CA 54.860 54.860 54.979 -0.119 RESID 25 (D): CB 42.299 42.299 40.673 1.625 RESID 25 (D): H 8.615 8.615 8.556 0.059 RESID 26 (V): N 120.104 120.104 120.897 -0.793 RESID 26 (V): HA 4.342 4.342 4.577 -0.235 RESID 26 (V): C 174.564 174.564 175.047 -0.483 RESID 26 (V): CA 60.578 60.578 61.132 -0.554 RESID 26 (V): CB 34.855 34.855 33.225 1.630 RESID 26 (V): H 9.290 9.290 8.149 1.141 RESID 27 (F): N 130.351 130.351 129.814 0.537 RESID 27 (F): HA 3.737 3.737 4.552 -0.815 RESID 27 (F): C 172.750 172.750 173.575 -0.825 RESID 27 (F): CA 58.906 58.906 57.116 1.790 RESID 27 (F): CB 40.230 40.230 41.441 -1.210 RESID 27 (F): H 8.356 8.356 9.013 -0.657 RESID 28 (V): N 124.583 124.583 124.818 -0.235 RESID 28 (V): HA 4.406 4.406 4.002 0.404 RESID 28 (V): C 170.415 170.415 173.858 -3.443 RESID 28 (V): CA 57.733 57.733 60.718 -2.985 RESID 28 (V): CB 34.375 34.375 33.862 0.513 RESID 28 (V): H 7.738 7.738 7.830 -0.092 RESID 29 (H): N 127.671 127.671 125.037 2.634 RESID 29 (H): HA 4.762 4.762 4.921 -0.159 RESID 29 (H): C 177.292 177.292 176.204 1.088 RESID 29 (H): CA 55.860 55.860 54.129 1.731 RESID 29 (H): CB 33.550 33.550 33.184 0.366 RESID 29 (H): H 8.644 8.644 8.515 0.129 RESID 30 (F): N 123.263 123.263 122.734 0.529 RESID 30 (F): HA 4.031 4.031 4.312 -0.281 RESID 30 (F): C 176.013 176.013 177.015 -1.002 RESID 30 (F): CA 59.970 59.970 60.683 -0.713 RESID 30 (F): CB 37.320 37.320 38.901 -1.581 RESID 30 (F): H 8.293 8.293 9.130 -0.837 RESID 31 (S): N 117.100 117.100 114.414 2.686 RESID 31 (S): HA 3.864 3.864 4.374 -0.510 RESID 31 (S): C 175.135 175.135 174.339 0.796 RESID 31 (S): CA 59.831 59.831 60.272 -0.441 RESID 31 (S): CB 62.609 62.609 62.868 -0.259 RESID 31 (S): H 7.604 7.604 8.573 -0.969 RESID 32 (A): N 124.110 124.110 123.217 0.893 RESID 32 (A): HA 4.473 4.473 4.589 -0.116 RESID 32 (A): C 177.521 177.521 175.449 2.072 RESID 32 (A): CA 52.214 52.214 51.441 0.773 RESID 32 (A): CB 20.954 20.954 20.466 0.488 RESID 32 (A): H 8.034 8.034 7.584 0.450 RESID 33 (I): N 119.895 119.895 120.036 -0.141 RESID 33 (I): HA 3.870 3.870 4.121 -0.251 RESID 33 (I): C 175.648 175.648 175.204 0.444 RESID 33 (I): CA 62.335 62.335 60.389 1.946 RESID 33 (I): CB 37.897 37.897 39.795 -1.898 RESID 33 (I): H 7.420 7.420 7.149 0.271 RESID 34 (Q): N 127.419 127.419 126.766 0.653 RESID 34 (Q): HA 4.329 4.329 4.601 -0.272 RESID 34 (Q): C 176.188 176.188 174.883 1.305 RESID 34 (Q): CA 55.470 55.470 54.749 0.721 RESID 34 (Q): CB 29.679 29.679 30.626 -0.947 RESID 34 (Q): H 8.756 8.756 8.518 0.238 RESID 35 (G): N 110.056 110.056 108.565 1.491 RESID 35 (G): C 173.464 173.464 174.634 -1.170 RESID 35 (G): CA 44.582 44.582 44.565 0.017 RESID 35 (G): H 8.413 8.413 8.546 -0.133 RESID 36 (D): N 119.951 119.951 118.239 1.712 RESID 36 (D): HA 4.760 4.760 4.378 0.382 RESID 36 (D): C 176.683 176.683 176.269 0.414 RESID 36 (D): CA 53.892 53.892 56.042 -2.150 RESID 36 (D): CB 41.969 41.969 40.346 1.623 RESID 36 (D): H 8.318 8.318 8.588 -0.270 RESID 37 (G): N 108.637 108.637 106.617 2.020 RESID 37 (G): C 173.823 173.823 173.730 0.093 RESID 37 (G): CA 44.777 44.777 45.472 -0.695 RESID 37 (G): H 8.328 8.328 7.978 0.350 RESID 38 (F): N 120.574 120.574 122.894 -2.320 RESID 38 (F): HA 4.437 4.437 4.629 -0.192 RESID 38 (F): C 176.130 176.130 174.781 1.349 RESID 38 (F): CA 57.899 57.899 57.651 0.248 RESID 38 (F): CB 38.978 38.978 38.078 0.900 RESID 38 (F): H 8.159 8.159 8.479 -0.320 RESID 39 (K): N 125.210 125.210 121.041 4.169 RESID 39 (K): HA 4.219 4.219 4.719 -0.500 RESID 39 (K): C 174.139 174.139 176.392 -2.253 RESID 39 (K): CA 55.616 55.616 55.554 0.062 RESID 39 (K): CB 32.390 32.390 33.347 -0.957 RESID 39 (K): H 8.281 8.281 7.755 0.526 RESID 40 (S): N 113.646 113.646 114.994 -1.348 RESID 40 (S): HA 3.924 3.924 4.308 -0.384 RESID 40 (S): C 171.892 171.892 173.143 -1.251 RESID 40 (S): CA 56.418 56.418 57.332 -0.914 RESID 40 (S): CB 64.238 64.238 64.019 0.219 RESID 40 (S): H 7.550 7.550 7.890 -0.340 RESID 41 (L): N 119.035 119.035 125.424 -6.389 RESID 41 (L): HA 4.387 4.387 4.325 0.062 RESID 41 (L): C 174.127 174.127 175.521 -1.394 RESID 41 (L): CA 52.783 52.783 53.710 -0.927 RESID 41 (L): CB 45.968 45.968 43.320 2.648 RESID 41 (L): H 5.975 5.975 7.813 -1.838 RESID 42 (D): N 119.827 119.827 122.476 -2.649 RESID 42 (D): HA 4.833 4.833 4.805 0.028 RESID 42 (D): C 175.645 175.645 176.194 -0.549 RESID 42 (D): CA 52.608 52.608 53.993 -1.385 RESID 42 (D): CB 42.801 42.801 42.465 0.336 RESID 42 (D): H 8.264 8.264 8.459 -0.195 RESID 43 (E): N 120.722 120.722 122.362 -1.640 RESID 43 (E): HA 3.546 3.546 4.204 -0.658 RESID 43 (E): C 177.348 177.348 177.646 -0.298 RESID 43 (E): CA 58.276 58.276 57.525 0.751 RESID 43 (E): CB 29.379 29.379 29.111 0.268 RESID 43 (E): H 8.676 8.676 8.862 -0.186 RESID 44 (G): N 113.780 113.780 114.561 -0.781 RESID 44 (G): C 173.863 173.863 174.041 -0.178 RESID 44 (G): CA 44.865 44.865 44.923 -0.058 RESID 44 (G): H 9.052 9.052 9.123 -0.071 RESID 45 (Q): N 120.501 120.501 119.055 1.446 RESID 45 (Q): HA 4.161 4.161 4.479 -0.318 RESID 45 (Q): C 175.485 175.485 174.464 1.021 RESID 45 (Q): CA 55.902 55.902 55.032 0.870 RESID 45 (Q): CB 30.492 30.492 30.206 0.286 RESID 45 (Q): H 7.693 7.693 7.691 0.002 RESID 46 (A): N 130.602 130.602 123.862 6.740 RESID 46 (A): HA 4.979 4.979 5.378 -0.399 RESID 46 (A): C 178.200 178.200 176.527 1.673 RESID 46 (A): CA 52.299 52.299 50.684 1.615 RESID 46 (A): CB 18.947 18.947 20.346 -1.399 RESID 46 (A): H 8.924 8.924 8.390 0.534 RESID 47 (V): N 115.106 115.106 117.551 -2.445 RESID 47 (V): HA 5.420 5.420 4.585 0.835 RESID 47 (V): C 175.545 175.545 174.413 1.132 RESID 47 (V): CA 58.798 58.798 60.163 -1.365 RESID 47 (V): CB 37.068 37.068 35.331 1.737 RESID 47 (V): H 8.705 8.705 9.011 -0.306 RESID 48 (T): N 112.990 112.990 119.108 -6.118 RESID 48 (T): HA 5.432 5.432 5.040 0.392 RESID 48 (T): C 173.871 173.871 173.834 0.037 RESID 48 (T): CA 59.986 59.986 62.104 -2.118 RESID 48 (T): CB 71.181 71.181 69.915 1.266 RESID 48 (T): H 9.050 9.050 8.169 0.881 RESID 49 (F): N 115.845 115.845 122.005 -6.160 RESID 49 (F): HA 5.027 5.027 5.669 -0.642 RESID 49 (F): C 171.959 171.959 172.846 -0.887 RESID 49 (F): CA 56.433 56.433 55.553 0.880 RESID 49 (F): CB 39.766 39.766 41.970 -2.204 RESID 49 (F): H 8.148 8.148 8.793 -0.645 RESID 50 (D): N 118.155 118.155 119.293 -1.138 RESID 50 (D): HA 5.211 5.211 4.959 0.252 RESID 50 (D): C 175.646 175.646 175.255 0.391 RESID 50 (D): CA 52.596 52.596 52.293 0.303 RESID 50 (D): CB 43.925 43.925 44.152 -0.227 RESID 50 (D): H 8.865 8.865 8.652 0.213 RESID 51 (V): N 120.517 120.517 124.289 -3.772 RESID 51 (V): HA 4.779 4.779 4.397 0.382 RESID 51 (V): C 175.099 175.099 175.194 -0.095 RESID 51 (V): CA 61.697 61.697 62.130 -0.433 RESID 51 (V): CB 33.946 33.946 32.920 1.026 RESID 51 (V): H 8.723 8.723 8.113 0.610 RESID 52 (E): N 127.198 127.198 129.041 -1.843 RESID 52 (E): HA 4.735 4.735 4.740 -0.005 RESID 52 (E): C 175.139 175.139 174.988 0.151 RESID 52 (E): CA 53.902 53.902 54.420 -0.518 RESID 52 (E): CB 32.655 32.655 33.501 -0.846 RESID 52 (E): H 9.129 9.129 9.070 0.059 RESID 53 (E): N 123.170 123.170 124.241 -1.071 RESID 53 (E): HA 4.328 4.328 4.276 0.052 RESID 53 (E): C 176.524 176.524 176.096 0.428 RESID 53 (E): CA 56.380 56.380 56.365 0.015 RESID 53 (E): CB 29.500 29.500 30.744 -1.244 RESID 53 (E): H 8.726 8.726 8.812 -0.086 RESID 54 (G): N 112.491 112.491 112.913 -0.422 RESID 54 (G): C 174.781 174.781 174.027 0.754 RESID 54 (G): CA 44.306 44.306 44.358 -0.052 RESID 54 (G): H 7.941 7.941 8.432 -0.491 RESID 55 (Q): N 122.070 122.070 119.911 2.159 RESID 55 (Q): HA 4.412 4.412 4.108 0.304 RESID 55 (Q): C 175.828 175.828 177.178 -1.350 RESID 55 (Q): CA 56.220 56.220 58.462 -2.242 RESID 55 (Q): CB 30.320 30.320 28.895 1.425 RESID 55 (Q): H 8.370 8.370 8.547 -0.177 RESID 56 (R): N 116.689 116.689 117.211 -0.522 RESID 56 (R): HA 4.328 4.328 4.585 -0.257 RESID 56 (R): C 175.537 175.537 175.097 0.440 RESID 56 (R): CA 55.414 55.414 55.894 -0.480 RESID 56 (R): CB 29.717 29.717 30.609 -0.892 RESID 56 (R): H 8.518 8.518 8.103 0.415 RESID 57 (G): N 108.606 108.606 109.158 -0.552 RESID 57 (G): C 171.735 171.735 171.717 0.018 RESID 57 (G): CA 44.524 44.524 44.402 0.122 RESID 57 (G): H 7.475 7.475 7.687 -0.212 RESID 58 (P): HA 4.777 4.777 4.917 -0.140 RESID 58 (P): C 176.667 176.667 175.752 0.915 RESID 58 (P): CA 63.276 63.276 62.425 0.851 RESID 58 (P): CB 32.565 32.565 32.520 0.045 RESID 59 (Q): N 121.103 121.103 121.926 -0.823 RESID 59 (Q): HA 5.293 5.293 5.471 -0.178 RESID 59 (Q): C 173.637 173.637 174.335 -0.698 RESID 59 (Q): CA 53.776 53.776 52.864 0.912 RESID 59 (Q): CB 32.282 32.282 32.839 -0.556 RESID 59 (Q): H 9.155 9.155 9.228 -0.073 RESID 60 (A): N 123.710 123.710 122.611 1.099 RESID 60 (A): HA 4.925 4.925 4.692 0.233 RESID 60 (A): C 176.239 176.239 175.589 0.650 RESID 60 (A): CA 51.002 51.002 50.812 0.190 RESID 60 (A): CB 20.531 20.531 19.211 1.320 RESID 60 (A): H 8.811 8.811 8.540 0.271 RESID 61 (A): N 123.711 123.711 126.692 -2.981 RESID 61 (A): HA 4.693 4.693 4.654 0.039 RESID 61 (A): C 175.918 175.918 175.948 -0.030 RESID 61 (A): CA 50.312 50.312 50.793 -0.481 RESID 61 (A): CB 23.027 23.027 22.369 0.658 RESID 61 (A): H 9.201 9.201 8.962 0.239 RESID 62 (N): N 118.664 118.664 118.358 0.306 RESID 62 (N): HA 4.247 4.247 4.358 -0.111 RESID 62 (N): C 173.741 173.741 173.721 0.020 RESID 62 (N): CA 53.826 53.826 54.063 -0.237 RESID 62 (N): CB 37.320 37.320 36.930 0.390 RESID 62 (N): H 9.337 9.337 8.878 0.459 RESID 63 (V): N 117.105 117.105 121.381 -4.276 RESID 63 (V): HA 4.456 4.456 4.423 0.033 RESID 63 (V): C 175.457 175.457 175.155 0.302 RESID 63 (V): CA 62.869 62.869 61.430 1.439 RESID 63 (V): CB 31.536 31.536 31.186 0.350 RESID 63 (V): H 8.090 8.090 7.926 0.164 RESID 64 (Q): N 126.653 126.653 127.703 -1.050 RESID 64 (Q): HA 4.790 4.790 4.562 0.228 RESID 64 (Q): C 175.304 175.304 174.311 0.993 RESID 64 (Q): CA 53.742 53.742 54.606 -0.864 RESID 64 (Q): CB 32.370 32.370 32.043 0.327 RESID 64 (Q): H 9.052 9.052 8.957 0.095 RESID 65 (K): N 122.351 122.351 124.923 -2.572 RESID 65 (K): HA 4.273 4.273 4.168 0.105 RESID 65 (K): C 175.514 175.514 175.563 -0.049 RESID 65 (K): CA 57.989 57.989 56.355 1.634 RESID 65 (K): CB 32.708 32.708 32.627 0.081 RESID 65 (K): H 8.628 8.628 8.593 0.035 N HA C CA CB H RESID 3 (Q): -7.935 0.001 1.228 -0.022 -0.077 0.359 RESID 4 (G): -3.808 ----- -0.157 0.744 ----- -0.186 RESID 5 (T): -2.839 0.258 -0.606 -2.654 1.594 -0.190 RESID 6 (V): -3.109 -0.361 -0.634 1.030 0.772 -0.285 RESID 7 (K): 5.104 0.030 -0.010 -0.494 1.504 0.879 RESID 8 (W): -5.143 -0.116 -0.338 -1.969 -0.631 -0.533 RESID 9 (F): 0.942 -0.833 -1.378 5.108 3.518 1.460 RESID 10 (N): 4.390 -0.089 -1.689 -1.500 1.974 -0.843 RESID 11 (A): 2.512 -0.053 0.371 0.170 0.219 1.267 RESID 12 (E): 0.087 -0.090 0.563 0.405 -0.423 -0.436 RESID 13 (K): 0.130 -0.163 1.185 0.427 0.091 -0.015 RESID 14 (G): -0.504 ----- -0.845 1.062 ----- 0.173 RESID 15 (F): -5.289 0.101 -2.367 -0.962 -0.307 -1.086 RESID 16 (G): 0.228 ----- -1.063 0.808 ----- 0.368 RESID 17 (F): -3.779 -0.379 0.041 -0.043 1.841 -1.509 RESID 18 (I): 1.507 -0.712 0.508 -0.194 -1.191 0.247 RESID 19 (E): 2.382 0.052 0.504 0.256 -1.014 0.142 RESID 20 (R): -1.910 -0.629 -1.084 0.269 -0.084 0.760 RESID 21 (E): -1.618 0.030 0.647 0.059 0.443 0.135 RESID 22 (N): -1.642 -0.009 0.819 0.443 0.242 0.107 RESID 23 (G): -1.121 ----- 0.998 -0.711 ----- 0.659 RESID 24 (D): -3.281 0.024 -0.031 0.337 -0.583 0.239 RESID 25 (D): 2.314 0.527 1.231 -0.119 1.625 0.059 RESID 26 (V): -0.793 -0.235 -0.483 -0.554 1.630 1.141 RESID 27 (F): 0.537 -0.815 -0.825 1.790 -1.210 -0.657 RESID 28 (V): -0.235 0.404 -3.443 -2.985 0.513 -0.092 RESID 29 (H): 2.634 -0.159 1.088 1.731 0.366 0.129 RESID 30 (F): 0.529 -0.281 -1.002 -0.713 -1.581 -0.837 RESID 31 (S): 2.686 -0.510 0.796 -0.441 -0.259 -0.969 RESID 32 (A): 0.893 -0.116 2.072 0.773 0.488 0.450 RESID 33 (I): -0.141 -0.251 0.444 1.946 -1.898 0.271 RESID 34 (Q): 0.653 -0.272 1.305 0.721 -0.947 0.238 RESID 35 (G): 1.491 ----- -1.170 0.017 ----- -0.133 RESID 36 (D): 1.712 0.382 0.414 -2.150 1.623 -0.270 RESID 37 (G): 2.020 ----- 0.093 -0.695 ----- 0.350 RESID 38 (F): -2.320 -0.192 1.349 0.248 0.900 -0.320 RESID 39 (K): 4.169 -0.500 -2.253 0.062 -0.957 0.526 RESID 40 (S): -1.348 -0.384 -1.251 -0.914 0.219 -0.340 RESID 41 (L): -6.389 0.062 -1.394 -0.927 2.648 -1.838 RESID 42 (D): -2.649 0.028 -0.549 -1.385 0.336 -0.195 RESID 43 (E): -1.640 -0.658 -0.298 0.751 0.268 -0.186 RESID 44 (G): -0.781 ----- -0.178 -0.058 ----- -0.071 RESID 45 (Q): 1.446 -0.318 1.021 0.870 0.286 0.002 RESID 46 (A): 6.740 -0.399 1.673 1.615 -1.399 0.534 RESID 47 (V): -2.445 0.835 1.132 -1.365 1.737 -0.306 RESID 48 (T): -6.118 0.392 0.037 -2.118 1.266 0.881 RESID 49 (F): -6.160 -0.642 -0.887 0.880 -2.204 -0.645 RESID 50 (D): -1.138 0.252 0.391 0.303 -0.227 0.213 RESID 51 (V): -3.772 0.382 -0.095 -0.433 1.026 0.610 RESID 52 (E): -1.843 -0.005 0.151 -0.518 -0.846 0.059 RESID 53 (E): -1.071 0.052 0.428 0.015 -1.244 -0.086 RESID 54 (G): -0.422 ----- 0.754 -0.052 ----- -0.491 RESID 55 (Q): 2.159 0.304 -1.350 -2.242 1.425 -0.177 RESID 56 (R): -0.522 -0.257 0.440 -0.480 -0.892 0.415 RESID 57 (G): -0.552 ----- 0.018 0.122 ----- -0.212 RESID 58 (P): ----- -0.140 0.915 0.851 0.045 ----- RESID 59 (Q): -0.823 -0.178 -0.698 0.912 -0.556 -0.073 RESID 60 (A): 1.099 0.233 0.650 0.190 1.320 0.271 RESID 61 (A): -2.981 0.039 -0.030 -0.481 0.658 0.239 RESID 62 (N): 0.306 -0.111 0.020 -0.237 0.390 0.459 RESID 63 (V): -4.276 0.033 0.302 1.439 0.350 0.164 RESID 64 (Q): -1.050 0.228 0.993 -0.864 0.327 0.095 RESID 65 (K): -2.572 0.105 -0.049 1.634 0.081 0.035 DATA CS_STAT_INFO N RMS: 2.962 ppm Count: 62 Average Difference: 0.731 +/- 2.893 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 73 Average Difference: 0.042 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 1.028 ppm Count: 64 Average Difference: 0.023 +/- 1.036 ppm DATA CS_STAT_INFO CA RMS: 1.255 ppm Count: 63 Average Difference: 0.005 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 55 Average Difference: -0.200 +/- 1.203 ppm DATA CS_STAT_INFO HN RMS: 0.589 ppm Count: 62 Average Difference: -0.015 +/- 0.594 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.573 -0.189 RESID 2 (E): C 174.000 174.000 174.778 -0.778 RESID 2 (E): CB 26.750 26.750 31.817 -5.067 RESID 3 (Q): N 116.986 116.986 122.155 -5.169 RESID 3 (Q): HA 5.164 5.164 4.772 0.392 RESID 3 (Q): C 175.957 175.957 175.410 0.547 RESID 3 (Q): CA 54.114 54.114 55.008 -0.894 RESID 3 (Q): CB 31.857 31.857 30.096 1.761 RESID 3 (Q): H 8.207 8.207 8.628 -0.421 RESID 4 (G): N 108.379 108.379 114.045 -5.666 RESID 4 (G): C 172.211 172.211 172.341 -0.130 RESID 4 (G): CA 45.669 45.669 45.036 0.633 RESID 4 (G): H 8.672 8.672 8.869 -0.197 RESID 5 (T): N 114.215 114.215 116.585 -2.370 RESID 5 (T): HA 5.236 5.236 4.639 0.597 RESID 5 (T): C 174.086 174.086 174.363 -0.277 RESID 5 (T): CA 59.981 59.981 61.685 -1.704 RESID 5 (T): CB 71.675 71.675 70.914 0.761 RESID 5 (T): H 8.544 8.544 8.074 0.470 RESID 6 (V): N 125.567 125.567 128.057 -2.490 RESID 6 (V): HA 3.553 3.553 3.910 -0.357 RESID 6 (V): C 175.510 175.510 175.817 -0.307 RESID 6 (V): CA 64.827 64.827 63.780 1.047 RESID 6 (V): CB 31.691 31.691 31.074 0.617 RESID 6 (V): H 8.859 8.859 8.779 0.080 RESID 7 (K): N 135.119 135.119 130.040 5.079 RESID 7 (K): HA 4.285 4.285 4.015 0.270 RESID 7 (K): C 176.029 176.029 175.718 0.311 RESID 7 (K): CA 58.549 58.549 58.381 0.168 RESID 7 (K): CB 34.865 34.865 33.250 1.615 RESID 7 (K): H 9.279 9.279 8.445 0.834 RESID 8 (W): N 111.492 111.492 116.149 -4.657 RESID 8 (W): HA 4.615 4.615 4.872 -0.257 RESID 8 (W): C 173.607 173.607 174.002 -0.395 RESID 8 (W): CA 56.060 56.060 56.965 -0.905 RESID 8 (W): CB 31.013 31.013 33.783 -2.770 RESID 8 (W): H 7.437 7.437 7.976 -0.539 RESID 9 (F): N 120.978 120.978 117.792 3.186 RESID 9 (F): HA 4.232 4.232 5.128 -0.896 RESID 9 (F): C 172.478 172.478 174.356 -1.878 RESID 9 (F): CA 59.188 59.188 55.725 3.463 RESID 9 (F): CB 42.218 42.218 39.797 2.421 RESID 9 (F): H 9.254 9.254 8.629 0.625 RESID 10 (N): N 127.135 127.135 122.210 4.925 RESID 10 (N): HA 4.813 4.813 4.546 0.267 RESID 10 (N): C 174.155 174.155 175.505 -1.350 RESID 10 (N): CA 51.532 51.532 52.786 -1.254 RESID 10 (N): CB 39.340 39.340 36.983 2.357 RESID 10 (N): H 8.220 8.220 8.602 -0.382 RESID 11 (A): N 128.688 128.688 124.970 3.718 RESID 11 (A): HA 4.059 4.059 4.150 -0.091 RESID 11 (A): C 178.815 178.815 178.212 0.603 RESID 11 (A): CA 54.572 54.572 54.118 0.453 RESID 11 (A): CB 18.704 18.704 18.620 0.084 RESID 11 (A): H 9.043 9.043 7.874 1.169 RESID 12 (E): N 117.999 117.999 117.084 0.915 RESID 12 (E): HA 4.033 4.033 4.089 -0.056 RESID 12 (E): C 178.348 178.348 177.597 0.751 RESID 12 (E): CA 59.047 59.047 58.523 0.524 RESID 12 (E): CB 29.281 29.281 29.538 -0.257 RESID 12 (E): H 8.121 8.121 8.311 -0.190 RESID 13 (K): N 116.143 116.143 116.071 0.072 RESID 13 (K): HA 4.236 4.236 4.520 -0.284 RESID 13 (K): C 177.411 177.411 176.128 1.283 RESID 13 (K): CA 56.407 56.407 55.379 1.028 RESID 13 (K): CB 33.883 33.883 34.370 -0.487 RESID 13 (K): H 7.562 7.562 7.569 -0.007 RESID 14 (G): N 107.674 107.674 109.050 -1.376 RESID 14 (G): C 172.411 172.411 172.906 -0.495 RESID 14 (G): CA 46.460 46.460 45.517 0.944 RESID 14 (G): H 8.178 8.178 8.118 0.060 RESID 15 (F): N 112.634 112.634 118.017 -5.383 RESID 15 (F): HA 5.044 5.044 4.976 0.068 RESID 15 (F): C 171.846 171.846 174.231 -2.385 RESID 15 (F): CA 55.320 55.320 56.956 -1.637 RESID 15 (F): CB 41.882 41.882 42.213 -0.331 RESID 15 (F): H 6.655 6.655 7.825 -1.170 RESID 16 (G): N 105.546 105.546 105.661 -0.115 RESID 16 (G): C 170.465 170.465 172.206 -1.741 RESID 16 (G): CA 45.210 45.210 43.935 1.275 RESID 16 (G): H 8.018 8.018 8.020 -0.002 RESID 17 (F): N 114.706 114.706 118.720 -4.014 RESID 17 (F): HA 5.169 5.169 5.680 -0.511 RESID 17 (F): C 174.567 174.567 175.006 -0.439 RESID 17 (F): CA 56.740 56.740 56.276 0.464 RESID 17 (F): CB 45.922 45.922 43.759 2.163 RESID 17 (F): H 7.746 7.746 9.080 -1.334 RESID 18 (I): N 122.670 122.670 122.170 0.500 RESID 18 (I): HA 4.135 4.135 4.758 -0.623 RESID 18 (I): C 174.418 174.418 174.517 -0.099 RESID 18 (I): CA 59.917 59.917 59.773 0.145 RESID 18 (I): CB 41.519 41.519 42.168 -0.649 RESID 18 (I): H 9.414 9.414 8.820 0.594 RESID 19 (E): N 126.801 126.801 123.414 3.387 RESID 19 (E): HA 4.930 4.930 4.736 0.194 RESID 19 (E): C 175.136 175.136 175.180 -0.044 RESID 19 (E): CA 55.031 55.031 55.095 -0.064 RESID 19 (E): CB 32.398 32.398 31.520 0.878 RESID 19 (E): H 9.271 9.271 8.796 0.475 RESID 20 (R): N 123.599 123.599 123.183 0.416 RESID 20 (R): HA 4.169 4.169 4.750 -0.581 RESID 20 (R): C 176.313 176.313 177.294 -0.981 RESID 20 (R): CA 55.071 55.071 54.971 0.100 RESID 20 (R): CB 33.049 33.049 33.794 -0.745 RESID 20 (R): H 9.427 9.427 8.126 1.301 RESID 21 (E): N 121.362 121.362 121.788 -0.426 RESID 21 (E): HA 4.123 4.123 4.144 -0.021 RESID 21 (E): C 177.242 177.242 176.957 0.285 RESID 21 (E): CA 58.758 58.758 58.968 -0.210 RESID 21 (E): CB 29.867 29.867 29.340 0.527 RESID 21 (E): H 9.065 9.065 8.891 0.174 RESID 22 (N): N 115.125 115.125 116.822 -1.697 RESID 22 (N): HA 4.757 4.757 4.782 -0.025 RESID 22 (N): C 174.890 174.890 174.422 0.468 RESID 22 (N): CA 53.260 53.260 52.541 0.719 RESID 22 (N): CB 39.030 39.030 38.811 0.219 RESID 22 (N): H 8.280 8.280 8.092 0.188 RESID 23 (G): N 107.628 107.628 107.293 0.335 RESID 23 (G): C 173.040 173.040 172.641 0.399 RESID 23 (G): CA 44.629 44.629 44.789 -0.160 RESID 23 (G): H 7.875 7.875 7.414 0.461 RESID 24 (D): N 119.673 119.673 122.025 -2.352 RESID 24 (D): HA 4.626 4.626 4.711 -0.085 RESID 24 (D): C 175.861 175.861 174.622 1.239 RESID 24 (D): CA 54.066 54.066 53.225 0.841 RESID 24 (D): CB 41.687 41.687 39.744 1.943 RESID 24 (D): H 8.388 8.388 8.532 -0.144 RESID 25 (D): N 120.475 120.475 120.395 0.080 RESID 25 (D): HA 5.033 5.033 4.694 0.339 RESID 25 (D): C 176.182 176.182 174.940 1.242 RESID 25 (D): CA 54.860 54.860 54.110 0.750 RESID 25 (D): CB 42.299 42.299 41.816 0.484 RESID 25 (D): H 8.615 8.615 7.657 0.958 RESID 26 (V): N 120.104 120.104 121.870 -1.766 RESID 26 (V): HA 4.342 4.342 4.596 -0.254 RESID 26 (V): C 174.564 174.564 174.931 -0.367 RESID 26 (V): CA 60.578 60.578 61.004 -0.426 RESID 26 (V): CB 34.855 34.855 34.031 0.824 RESID 26 (V): H 9.290 9.290 8.120 1.170 RESID 27 (F): N 130.351 130.351 128.239 2.112 RESID 27 (F): HA 3.737 3.737 4.820 -1.083 RESID 27 (F): C 172.750 172.750 175.782 -3.032 RESID 27 (F): CA 58.906 58.906 58.141 0.765 RESID 27 (F): CB 40.230 40.230 39.571 0.659 RESID 27 (F): H 8.356 8.356 9.388 -1.032 RESID 28 (V): N 124.583 124.583 125.122 -0.539 RESID 28 (V): HA 4.406 4.406 4.080 0.326 RESID 28 (V): C 170.415 170.415 175.429 -5.014 RESID 28 (V): CA 57.733 57.733 62.239 -4.506 RESID 28 (V): CB 34.375 34.375 31.662 2.713 RESID 28 (V): H 7.738 7.738 8.721 -0.983 RESID 29 (H): N 127.671 127.671 126.785 0.886 RESID 29 (H): HA 4.762 4.762 4.975 -0.213 RESID 29 (H): C 177.292 177.292 176.343 0.949 RESID 29 (H): CA 55.860 55.860 55.037 0.823 RESID 29 (H): CB 33.550 33.550 32.881 0.669 RESID 29 (H): H 8.644 8.644 8.096 0.548 RESID 30 (F): N 123.263 123.263 125.137 -1.874 RESID 30 (F): HA 4.031 4.031 4.435 -0.404 RESID 30 (F): C 176.013 176.013 177.182 -1.169 RESID 30 (F): CA 59.970 59.970 60.631 -0.661 RESID 30 (F): CB 37.320 37.320 39.062 -1.742 RESID 30 (F): H 8.293 8.293 9.090 -0.797 RESID 31 (S): N 117.100 117.100 115.030 2.070 RESID 31 (S): HA 3.864 3.864 4.384 -0.520 RESID 31 (S): C 175.135 175.135 175.015 0.120 RESID 31 (S): CA 59.831 59.831 59.437 0.394 RESID 31 (S): CB 62.609 62.609 63.204 -0.595 RESID 31 (S): H 7.604 7.604 8.689 -1.085 RESID 32 (A): N 124.110 124.110 122.733 1.377 RESID 32 (A): HA 4.473 4.473 4.621 -0.148 RESID 32 (A): C 177.521 177.521 176.201 1.320 RESID 32 (A): CA 52.214 52.214 50.766 1.448 RESID 32 (A): CB 20.954 20.954 19.537 1.417 RESID 32 (A): H 8.034 8.034 7.450 0.584 RESID 33 (I): N 119.895 119.895 121.350 -1.455 RESID 33 (I): HA 3.870 3.870 3.894 -0.024 RESID 33 (I): C 175.648 175.648 175.575 0.073 RESID 33 (I): CA 62.335 62.335 61.657 0.678 RESID 33 (I): CB 37.897 37.897 39.374 -1.477 RESID 33 (I): H 7.420 7.420 7.202 0.218 RESID 34 (Q): N 127.419 127.419 127.426 -0.007 RESID 34 (Q): HA 4.329 4.329 4.686 -0.357 RESID 34 (Q): C 176.188 176.188 175.981 0.207 RESID 34 (Q): CA 55.470 55.470 56.091 -0.621 RESID 34 (Q): CB 29.679 29.679 29.442 0.237 RESID 34 (Q): H 8.756 8.756 8.339 0.417 RESID 35 (G): N 110.056 110.056 107.629 2.427 RESID 35 (G): C 173.464 173.464 174.080 -0.616 RESID 35 (G): CA 44.582 44.582 44.373 0.209 RESID 35 (G): H 8.413 8.413 8.606 -0.193 RESID 36 (D): N 119.951 119.951 119.606 0.345 RESID 36 (D): HA 4.760 4.760 4.359 0.401 RESID 36 (D): C 176.683 176.683 176.925 -0.242 RESID 36 (D): CA 53.892 53.892 57.022 -3.130 RESID 36 (D): CB 41.969 41.969 41.042 0.927 RESID 36 (D): H 8.318 8.318 8.466 -0.148 RESID 37 (G): N 108.637 108.637 109.865 -1.228 RESID 37 (G): C 173.823 173.823 173.698 0.125 RESID 37 (G): CA 44.777 44.777 44.506 0.271 RESID 37 (G): H 8.328 8.328 8.647 -0.319 RESID 38 (F): N 120.574 120.574 121.817 -1.243 RESID 38 (F): HA 4.437 4.437 4.737 -0.300 RESID 38 (F): C 176.130 176.130 174.603 1.527 RESID 38 (F): CA 57.899 57.899 57.464 0.435 RESID 38 (F): CB 38.978 38.978 41.638 -2.660 RESID 38 (F): H 8.159 8.159 7.614 0.545 RESID 39 (K): N 125.210 125.210 122.423 2.787 RESID 39 (K): HA 4.219 4.219 4.411 -0.192 RESID 39 (K): C 174.139 174.139 175.218 -1.079 RESID 39 (K): CA 55.616 55.616 56.178 -0.562 RESID 39 (K): CB 32.390 32.390 32.599 -0.209 RESID 39 (K): H 8.281 8.281 8.541 -0.260 RESID 40 (S): N 113.646 113.646 114.573 -0.927 RESID 40 (S): HA 3.924 3.924 4.674 -0.750 RESID 40 (S): C 171.892 171.892 173.180 -1.288 RESID 40 (S): CA 56.418 56.418 57.172 -0.754 RESID 40 (S): CB 64.238 64.238 65.409 -1.171 RESID 40 (S): H 7.550 7.550 7.747 -0.197 RESID 41 (L): N 119.035 119.035 121.851 -2.816 RESID 41 (L): HA 4.387 4.387 4.291 0.096 RESID 41 (L): C 174.127 174.127 174.775 -0.648 RESID 41 (L): CA 52.783 52.783 53.434 -0.651 RESID 41 (L): CB 45.968 45.968 43.740 2.228 RESID 41 (L): H 5.975 5.975 8.041 -2.066 RESID 42 (D): N 119.827 119.827 118.707 1.120 RESID 42 (D): HA 4.833 4.833 4.562 0.271 RESID 42 (D): C 175.645 175.645 175.065 0.580 RESID 42 (D): CA 52.608 52.608 53.173 -0.565 RESID 42 (D): CB 42.801 42.801 44.165 -1.364 RESID 42 (D): H 8.264 8.264 8.153 0.111 RESID 43 (E): N 120.722 120.722 122.356 -1.634 RESID 43 (E): HA 3.546 3.546 4.170 -0.624 RESID 43 (E): C 177.348 177.348 177.370 -0.022 RESID 43 (E): CA 58.276 58.276 57.226 1.050 RESID 43 (E): CB 29.379 29.379 28.191 1.188 RESID 43 (E): H 8.676 8.676 9.105 -0.429 RESID 44 (G): N 113.780 113.780 114.379 -0.599 RESID 44 (G): C 173.863 173.863 173.486 0.377 RESID 44 (G): CA 44.865 44.865 44.613 0.252 RESID 44 (G): H 9.052 9.052 9.094 -0.042 RESID 45 (Q): N 120.501 120.501 118.666 1.835 RESID 45 (Q): HA 4.161 4.161 4.550 -0.389 RESID 45 (Q): C 175.485 175.485 174.375 1.110 RESID 45 (Q): CA 55.902 55.902 53.947 1.955 RESID 45 (Q): CB 30.492 30.492 30.135 0.357 RESID 45 (Q): H 7.693 7.693 7.647 0.046 RESID 46 (A): N 130.602 130.602 127.259 3.343 RESID 46 (A): HA 4.979 4.979 4.842 0.137 RESID 46 (A): C 178.200 178.200 176.482 1.718 RESID 46 (A): CA 52.299 52.299 51.047 1.252 RESID 46 (A): CB 18.947 18.947 20.226 -1.278 RESID 46 (A): H 8.924 8.924 8.634 0.290 RESID 47 (V): N 115.106 115.106 116.015 -0.909 RESID 47 (V): HA 5.420 5.420 4.734 0.686 RESID 47 (V): C 175.545 175.545 174.300 1.245 RESID 47 (V): CA 58.798 58.798 59.953 -1.155 RESID 47 (V): CB 37.068 37.068 35.236 1.832 RESID 47 (V): H 8.705 8.705 9.176 -0.471 RESID 48 (T): N 112.990 112.990 116.767 -3.777 RESID 48 (T): HA 5.432 5.432 5.285 0.147 RESID 48 (T): C 173.871 173.871 173.445 0.426 RESID 48 (T): CA 59.986 59.986 62.307 -2.321 RESID 48 (T): CB 71.181 71.181 70.895 0.286 RESID 48 (T): H 9.050 9.050 8.973 0.077 RESID 49 (F): N 115.845 115.845 122.462 -6.617 RESID 49 (F): HA 5.027 5.027 5.757 -0.730 RESID 49 (F): C 171.959 171.959 172.850 -0.891 RESID 49 (F): CA 56.433 56.433 55.330 1.103 RESID 49 (F): CB 39.766 39.766 42.399 -2.633 RESID 49 (F): H 8.148 8.148 9.200 -1.052 RESID 50 (D): N 118.155 118.155 119.089 -0.934 RESID 50 (D): HA 5.211 5.211 4.841 0.370 RESID 50 (D): C 175.646 175.646 174.307 1.339 RESID 50 (D): CA 52.596 52.596 52.495 0.101 RESID 50 (D): CB 43.925 43.925 44.459 -0.534 RESID 50 (D): H 8.865 8.865 8.430 0.435 RESID 51 (V): N 120.517 120.517 124.818 -4.301 RESID 51 (V): HA 4.779 4.779 5.039 -0.260 RESID 51 (V): C 175.099 175.099 174.471 0.628 RESID 51 (V): CA 61.697 61.697 59.990 1.707 RESID 51 (V): CB 33.946 33.946 34.168 -0.222 RESID 51 (V): H 8.723 8.723 8.418 0.305 RESID 52 (E): N 127.198 127.198 128.701 -1.503 RESID 52 (E): HA 4.735 4.735 4.760 -0.025 RESID 52 (E): C 175.139 175.139 175.555 -0.416 RESID 52 (E): CA 53.902 53.902 54.319 -0.417 RESID 52 (E): CB 32.655 32.655 31.180 1.475 RESID 52 (E): H 9.129 9.129 8.956 0.173 RESID 53 (E): N 123.170 123.170 126.367 -3.197 RESID 53 (E): HA 4.328 4.328 4.178 0.150 RESID 53 (E): C 176.524 176.524 176.202 0.322 RESID 53 (E): CA 56.380 56.380 56.861 -0.481 RESID 53 (E): CB 29.500 29.500 29.336 0.164 RESID 53 (E): H 8.726 8.726 8.985 -0.259 RESID 54 (G): N 112.491 112.491 114.015 -1.524 RESID 54 (G): C 174.781 174.781 174.694 0.087 RESID 54 (G): CA 44.306 44.306 44.818 -0.512 RESID 54 (G): H 7.941 7.941 7.932 0.009 RESID 55 (Q): N 122.070 122.070 119.195 2.875 RESID 55 (Q): HA 4.412 4.412 4.128 0.284 RESID 55 (Q): C 175.828 175.828 177.812 -1.984 RESID 55 (Q): CA 56.220 56.220 58.201 -1.981 RESID 55 (Q): CB 30.320 30.320 28.683 1.637 RESID 55 (Q): H 8.370 8.370 8.154 0.216 RESID 56 (R): N 116.689 116.689 117.228 -0.539 RESID 56 (R): HA 4.328 4.328 4.474 -0.146 RESID 56 (R): C 175.537 175.537 175.950 -0.413 RESID 56 (R): CA 55.414 55.414 55.993 -0.579 RESID 56 (R): CB 29.717 29.717 31.626 -1.909 RESID 56 (R): H 8.518 8.518 8.094 0.424 RESID 57 (G): N 108.606 108.606 108.626 -0.020 RESID 57 (G): C 171.735 171.735 172.081 -0.346 RESID 57 (G): CA 44.524 44.524 43.743 0.781 RESID 57 (G): H 7.475 7.475 7.691 -0.216 RESID 58 (P): HA 4.777 4.777 4.673 0.103 RESID 58 (P): C 176.667 176.667 175.741 0.926 RESID 58 (P): CA 63.276 63.276 62.628 0.648 RESID 58 (P): CB 32.565 32.565 32.329 0.236 RESID 59 (Q): N 121.103 121.103 121.991 -0.888 RESID 59 (Q): HA 5.293 5.293 5.425 -0.132 RESID 59 (Q): C 173.637 173.637 174.716 -1.079 RESID 59 (Q): CA 53.776 53.776 53.239 0.537 RESID 59 (Q): CB 32.282 32.282 32.262 0.020 RESID 59 (Q): H 9.155 9.155 8.767 0.388 RESID 60 (A): N 123.710 123.710 125.262 -1.552 RESID 60 (A): HA 4.925 4.925 5.256 -0.331 RESID 60 (A): C 176.239 176.239 175.797 0.442 RESID 60 (A): CA 51.002 51.002 50.986 0.016 RESID 60 (A): CB 20.531 20.531 19.636 0.895 RESID 60 (A): H 8.811 8.811 8.977 -0.166 RESID 61 (A): N 123.711 123.711 127.042 -3.331 RESID 61 (A): HA 4.693 4.693 4.750 -0.057 RESID 61 (A): C 175.918 175.918 176.071 -0.153 RESID 61 (A): CA 50.312 50.312 50.630 -0.318 RESID 61 (A): CB 23.027 23.027 22.490 0.537 RESID 61 (A): H 9.201 9.201 9.094 0.107 RESID 62 (N): N 118.664 118.664 117.821 0.843 RESID 62 (N): HA 4.247 4.247 4.417 -0.170 RESID 62 (N): C 173.741 173.741 173.597 0.144 RESID 62 (N): CA 53.826 53.826 53.833 -0.007 RESID 62 (N): CB 37.320 37.320 37.014 0.306 RESID 62 (N): H 9.337 9.337 8.879 0.458 RESID 63 (V): N 117.105 117.105 122.293 -5.188 RESID 63 (V): HA 4.456 4.456 4.473 -0.017 RESID 63 (V): C 175.457 175.457 174.856 0.601 RESID 63 (V): CA 62.869 62.869 62.133 0.736 RESID 63 (V): CB 31.536 31.536 32.136 -0.600 RESID 63 (V): H 8.090 8.090 8.148 -0.058 RESID 64 (Q): N 126.653 126.653 128.295 -1.642 RESID 64 (Q): HA 4.790 4.790 4.591 0.199 RESID 64 (Q): C 175.304 175.304 174.255 1.049 RESID 64 (Q): CA 53.742 53.742 54.727 -0.986 RESID 64 (Q): CB 32.370 32.370 32.154 0.216 RESID 64 (Q): H 9.052 9.052 9.048 0.004 RESID 65 (K): N 122.351 122.351 125.129 -2.778 RESID 65 (K): HA 4.273 4.273 4.287 -0.014 RESID 65 (K): C 175.514 175.514 175.816 -0.302 RESID 65 (K): CA 57.989 57.989 55.936 2.053 RESID 65 (K): CB 32.708 32.708 32.692 0.016 RESID 65 (K): H 8.628 8.628 8.593 0.035 N HA C CA CB H RESID 3 (Q): -5.169 0.392 0.547 -0.894 1.761 -0.421 RESID 4 (G): -5.666 ----- -0.130 0.633 ----- -0.197 RESID 5 (T): -2.370 0.597 -0.277 -1.704 0.761 0.470 RESID 6 (V): -2.490 -0.357 -0.307 1.047 0.617 0.080 RESID 7 (K): 5.079 0.270 0.311 0.168 1.615 0.834 RESID 8 (W): -4.657 -0.257 -0.395 -0.905 -2.770 -0.539 RESID 9 (F): 3.186 -0.896 -1.878 3.463 2.421 0.625 RESID 10 (N): 4.925 0.267 -1.350 -1.254 2.357 -0.382 RESID 11 (A): 3.718 -0.091 0.603 0.453 0.084 1.169 RESID 12 (E): 0.915 -0.056 0.751 0.524 -0.257 -0.190 RESID 13 (K): 0.072 -0.284 1.283 1.028 -0.487 -0.007 RESID 14 (G): -1.376 ----- -0.495 0.944 ----- 0.060 RESID 15 (F): -5.383 0.068 -2.385 -1.637 -0.331 -1.170 RESID 16 (G): -0.115 ----- -1.741 1.275 ----- -0.002 RESID 17 (F): -4.014 -0.511 -0.439 0.464 2.163 -1.334 RESID 18 (I): 0.500 -0.623 -0.099 0.145 -0.649 0.594 RESID 19 (E): 3.387 0.194 -0.044 -0.064 0.878 0.475 RESID 20 (R): 0.416 -0.581 -0.981 0.100 -0.745 1.301 RESID 21 (E): -0.426 -0.021 0.285 -0.210 0.527 0.174 RESID 22 (N): -1.697 -0.025 0.468 0.719 0.219 0.188 RESID 23 (G): 0.335 ----- 0.399 -0.160 ----- 0.461 RESID 24 (D): -2.352 -0.085 1.239 0.841 1.943 -0.144 RESID 25 (D): 0.080 0.339 1.242 0.750 0.484 0.958 RESID 26 (V): -1.766 -0.254 -0.367 -0.426 0.824 1.170 RESID 27 (F): 2.112 -1.083 -3.032 0.765 0.659 -1.032 RESID 28 (V): -0.539 0.326 -5.014 -4.506 2.713 -0.983 RESID 29 (H): 0.886 -0.213 0.949 0.823 0.669 0.548 RESID 30 (F): -1.874 -0.404 -1.169 -0.661 -1.742 -0.797 RESID 31 (S): 2.070 -0.520 0.120 0.394 -0.595 -1.085 RESID 32 (A): 1.377 -0.148 1.320 1.448 1.417 0.584 RESID 33 (I): -1.455 -0.024 0.073 0.678 -1.477 0.218 RESID 34 (Q): -0.007 -0.357 0.207 -0.621 0.237 0.417 RESID 35 (G): 2.427 ----- -0.616 0.209 ----- -0.193 RESID 36 (D): 0.345 0.401 -0.242 -3.130 0.927 -0.148 RESID 37 (G): -1.228 ----- 0.125 0.271 ----- -0.319 RESID 38 (F): -1.243 -0.300 1.527 0.435 -2.660 0.545 RESID 39 (K): 2.787 -0.192 -1.079 -0.562 -0.209 -0.260 RESID 40 (S): -0.927 -0.750 -1.288 -0.754 -1.171 -0.197 RESID 41 (L): -2.816 0.096 -0.648 -0.651 2.228 -2.066 RESID 42 (D): 1.120 0.271 0.580 -0.565 -1.364 0.111 RESID 43 (E): -1.634 -0.624 -0.022 1.050 1.188 -0.429 RESID 44 (G): -0.599 ----- 0.377 0.252 ----- -0.042 RESID 45 (Q): 1.835 -0.389 1.110 1.955 0.357 0.046 RESID 46 (A): 3.343 0.137 1.718 1.252 -1.278 0.290 RESID 47 (V): -0.909 0.686 1.245 -1.155 1.832 -0.471 RESID 48 (T): -3.777 0.147 0.426 -2.321 0.286 0.077 RESID 49 (F): -6.617 -0.730 -0.891 1.103 -2.633 -1.052 RESID 50 (D): -0.934 0.370 1.339 0.101 -0.534 0.435 RESID 51 (V): -4.301 -0.260 0.628 1.707 -0.222 0.305 RESID 52 (E): -1.503 -0.025 -0.416 -0.417 1.475 0.173 RESID 53 (E): -3.197 0.150 0.322 -0.481 0.164 -0.259 RESID 54 (G): -1.524 ----- 0.087 -0.512 ----- 0.009 RESID 55 (Q): 2.875 0.284 -1.984 -1.981 1.637 0.216 RESID 56 (R): -0.539 -0.146 -0.413 -0.579 -1.909 0.424 RESID 57 (G): -0.020 ----- -0.346 0.781 ----- -0.216 RESID 58 (P): ----- 0.103 0.926 0.648 0.236 ----- RESID 59 (Q): -0.888 -0.132 -1.079 0.537 0.020 0.388 RESID 60 (A): -1.552 -0.331 0.442 0.016 0.895 -0.166 RESID 61 (A): -3.331 -0.057 -0.153 -0.318 0.537 0.107 RESID 62 (N): 0.843 -0.170 0.144 -0.007 0.306 0.458 RESID 63 (V): -5.188 -0.017 0.601 0.736 -0.600 -0.058 RESID 64 (Q): -1.642 0.199 1.049 -0.986 0.216 0.004 RESID 65 (K): -2.778 -0.014 -0.302 2.053 0.016 0.035 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 62 Average Difference: 0.708 +/- 2.632 ppm DATA CS_STAT_INFO HA RMS: 0.400 ppm Count: 73 Average Difference: 0.032 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.154 ppm Count: 64 Average Difference: 0.124 +/- 1.156 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 63 Average Difference: -0.037 +/- 1.237 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 55 Average Difference: -0.145 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 62 Average Difference: 0.003 +/- 0.622 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.450 -0.066 RESID 2 (E): C 174.000 174.000 174.657 -0.657 RESID 2 (E): CB 26.750 26.750 30.379 -3.629 RESID 3 (Q): N 116.986 116.986 125.285 -8.299 RESID 3 (Q): HA 5.164 5.164 4.895 0.269 RESID 3 (Q): C 175.957 175.957 174.941 1.016 RESID 3 (Q): CA 54.114 54.114 54.877 -0.763 RESID 3 (Q): CB 31.857 31.857 30.926 0.931 RESID 3 (Q): H 8.207 8.207 8.672 -0.465 RESID 4 (G): N 108.379 108.379 111.762 -3.383 RESID 4 (G): C 172.211 172.211 172.723 -0.512 RESID 4 (G): CA 45.669 45.669 44.167 1.502 RESID 4 (G): H 8.672 8.672 9.367 -0.695 RESID 5 (T): N 114.215 114.215 117.564 -3.349 RESID 5 (T): HA 5.236 5.236 4.903 0.333 RESID 5 (T): C 174.086 174.086 174.700 -0.614 RESID 5 (T): CA 59.981 59.981 62.192 -2.211 RESID 5 (T): CB 71.675 71.675 69.706 1.969 RESID 5 (T): H 8.544 8.544 8.046 0.498 RESID 6 (V): N 125.567 125.567 128.515 -2.948 RESID 6 (V): HA 3.553 3.553 3.847 -0.294 RESID 6 (V): C 175.510 175.510 176.435 -0.925 RESID 6 (V): CA 64.827 64.827 63.592 1.235 RESID 6 (V): CB 31.691 31.691 30.642 1.049 RESID 6 (V): H 8.859 8.859 9.098 -0.239 RESID 7 (K): N 135.119 135.119 130.769 4.350 RESID 7 (K): HA 4.285 4.285 4.299 -0.014 RESID 7 (K): C 176.029 176.029 176.154 -0.125 RESID 7 (K): CA 58.549 58.549 59.216 -0.667 RESID 7 (K): CB 34.865 34.865 33.602 1.263 RESID 7 (K): H 9.279 9.279 8.603 0.676 RESID 8 (W): N 111.492 111.492 118.207 -6.715 RESID 8 (W): HA 4.615 4.615 4.674 -0.059 RESID 8 (W): C 173.607 173.607 173.906 -0.299 RESID 8 (W): CA 56.060 56.060 57.338 -1.278 RESID 8 (W): CB 31.013 31.013 31.026 -0.013 RESID 8 (W): H 7.437 7.437 7.917 -0.480 RESID 9 (F): N 120.978 120.978 123.253 -2.275 RESID 9 (F): HA 4.232 4.232 4.611 -0.379 RESID 9 (F): C 172.478 172.478 174.130 -1.652 RESID 9 (F): CA 59.188 59.188 55.154 4.034 RESID 9 (F): CB 42.218 42.218 37.487 4.731 RESID 9 (F): H 9.254 9.254 7.965 1.289 RESID 10 (N): N 127.135 127.135 121.293 5.842 RESID 10 (N): HA 4.813 4.813 3.283 1.530 RESID 10 (N): C 174.155 174.155 174.906 -0.751 RESID 10 (N): CA 51.532 51.532 51.888 -0.356 RESID 10 (N): CB 39.340 39.340 37.723 1.617 RESID 10 (N): H 8.220 8.220 8.199 0.021 RESID 11 (A): N 128.688 128.688 126.004 2.684 RESID 11 (A): HA 4.059 4.059 3.963 0.096 RESID 11 (A): C 178.815 178.815 178.751 0.064 RESID 11 (A): CA 54.572 54.572 54.173 0.399 RESID 11 (A): CB 18.704 18.704 18.557 0.147 RESID 11 (A): H 9.043 9.043 7.589 1.454 RESID 12 (E): N 117.999 117.999 117.601 0.398 RESID 12 (E): HA 4.033 4.033 4.105 -0.072 RESID 12 (E): C 178.348 178.348 177.765 0.583 RESID 12 (E): CA 59.047 59.047 58.932 0.115 RESID 12 (E): CB 29.281 29.281 29.703 -0.422 RESID 12 (E): H 8.121 8.121 8.387 -0.266 RESID 13 (K): N 116.143 116.143 115.984 0.159 RESID 13 (K): HA 4.236 4.236 4.373 -0.137 RESID 13 (K): C 177.411 177.411 177.213 0.198 RESID 13 (K): CA 56.407 56.407 55.974 0.433 RESID 13 (K): CB 33.883 33.883 33.645 0.238 RESID 13 (K): H 7.562 7.562 7.536 0.026 RESID 14 (G): N 107.674 107.674 107.909 -0.235 RESID 14 (G): C 172.411 172.411 173.020 -0.609 RESID 14 (G): CA 46.460 46.460 44.932 1.528 RESID 14 (G): H 8.178 8.178 8.219 -0.041 RESID 15 (F): N 112.634 112.634 118.386 -5.752 RESID 15 (F): HA 5.044 5.044 4.748 0.296 RESID 15 (F): C 171.846 171.846 174.028 -2.182 RESID 15 (F): CA 55.320 55.320 57.237 -1.917 RESID 15 (F): CB 41.882 41.882 41.259 0.623 RESID 15 (F): H 6.655 6.655 7.769 -1.114 RESID 16 (G): N 105.546 105.546 106.938 -1.392 RESID 16 (G): C 170.465 170.465 172.248 -1.783 RESID 16 (G): CA 45.210 45.210 43.624 1.586 RESID 16 (G): H 8.018 8.018 8.536 -0.518 RESID 17 (F): N 114.706 114.706 122.478 -7.772 RESID 17 (F): HA 5.169 5.169 5.512 -0.343 RESID 17 (F): C 174.567 174.567 173.595 0.972 RESID 17 (F): CA 56.740 56.740 56.403 0.337 RESID 17 (F): CB 45.922 45.922 43.147 2.775 RESID 17 (F): H 7.746 7.746 8.219 -0.473 RESID 18 (I): N 122.670 122.670 125.129 -2.459 RESID 18 (I): HA 4.135 4.135 4.658 -0.523 RESID 18 (I): C 174.418 174.418 173.324 1.094 RESID 18 (I): CA 59.917 59.917 59.815 0.102 RESID 18 (I): CB 41.519 41.519 43.013 -1.494 RESID 18 (I): H 9.414 9.414 8.276 1.138 RESID 19 (E): N 126.801 126.801 122.118 4.683 RESID 19 (E): HA 4.930 4.930 4.587 0.343 RESID 19 (E): C 175.136 175.136 174.780 0.356 RESID 19 (E): CA 55.031 55.031 55.144 -0.113 RESID 19 (E): CB 32.398 32.398 31.407 0.991 RESID 19 (E): H 9.271 9.271 8.891 0.380 RESID 20 (R): N 123.599 123.599 125.361 -1.762 RESID 20 (R): HA 4.169 4.169 4.735 -0.566 RESID 20 (R): C 176.313 176.313 177.216 -0.903 RESID 20 (R): CA 55.071 55.071 53.830 1.241 RESID 20 (R): CB 33.049 33.049 32.897 0.152 RESID 20 (R): H 9.427 9.427 8.054 1.373 RESID 21 (E): N 121.362 121.362 123.699 -2.337 RESID 21 (E): HA 4.123 4.123 4.039 0.084 RESID 21 (E): C 177.242 177.242 176.478 0.764 RESID 21 (E): CA 58.758 58.758 59.054 -0.296 RESID 21 (E): CB 29.867 29.867 29.689 0.178 RESID 21 (E): H 9.065 9.065 8.963 0.102 RESID 22 (N): N 115.125 115.125 116.445 -1.320 RESID 22 (N): HA 4.757 4.757 4.642 0.115 RESID 22 (N): C 174.890 174.890 174.728 0.162 RESID 22 (N): CA 53.260 53.260 53.091 0.169 RESID 22 (N): CB 39.030 39.030 38.844 0.186 RESID 22 (N): H 8.280 8.280 8.280 -0.000 RESID 23 (G): N 107.628 107.628 106.643 0.985 RESID 23 (G): C 173.040 173.040 172.248 0.792 RESID 23 (G): CA 44.629 44.629 44.849 -0.220 RESID 23 (G): H 7.875 7.875 7.437 0.438 RESID 24 (D): N 119.673 119.673 122.160 -2.487 RESID 24 (D): HA 4.626 4.626 4.658 -0.032 RESID 24 (D): C 175.861 175.861 174.856 1.005 RESID 24 (D): CA 54.066 54.066 53.059 1.007 RESID 24 (D): CB 41.687 41.687 39.814 1.873 RESID 24 (D): H 8.388 8.388 8.535 -0.147 RESID 25 (D): N 120.475 120.475 117.126 3.349 RESID 25 (D): HA 5.033 5.033 4.185 0.848 RESID 25 (D): C 176.182 176.182 175.281 0.901 RESID 25 (D): CA 54.860 54.860 52.831 2.029 RESID 25 (D): CB 42.299 42.299 41.339 0.960 RESID 25 (D): H 8.615 8.615 7.534 1.081 RESID 26 (V): N 120.104 120.104 120.347 -0.243 RESID 26 (V): HA 4.342 4.342 4.172 0.170 RESID 26 (V): C 174.564 174.564 174.317 0.247 RESID 26 (V): CA 60.578 60.578 61.686 -1.108 RESID 26 (V): CB 34.855 34.855 30.816 4.040 RESID 26 (V): H 9.290 9.290 7.254 2.036 RESID 27 (F): N 130.351 130.351 127.951 2.400 RESID 27 (F): HA 3.737 3.737 4.824 -1.087 RESID 27 (F): C 172.750 172.750 175.911 -3.161 RESID 27 (F): CA 58.906 58.906 57.301 1.605 RESID 27 (F): CB 40.230 40.230 39.429 0.801 RESID 27 (F): H 8.356 8.356 8.278 0.078 RESID 28 (V): N 124.583 124.583 124.304 0.279 RESID 28 (V): HA 4.406 4.406 4.137 0.269 RESID 28 (V): C 170.415 170.415 175.724 -5.309 RESID 28 (V): CA 57.733 57.733 61.775 -4.042 RESID 28 (V): CB 34.375 34.375 32.559 1.816 RESID 28 (V): H 7.738 7.738 8.979 -1.241 RESID 29 (H): N 127.671 127.671 126.434 1.237 RESID 29 (H): HA 4.762 4.762 4.864 -0.102 RESID 29 (H): C 177.292 177.292 176.096 1.196 RESID 29 (H): CA 55.860 55.860 56.346 -0.486 RESID 29 (H): CB 33.550 33.550 32.113 1.437 RESID 29 (H): H 8.644 8.644 8.134 0.510 RESID 30 (F): N 123.263 123.263 125.730 -2.467 RESID 30 (F): HA 4.031 4.031 4.454 -0.423 RESID 30 (F): C 176.013 176.013 176.268 -0.255 RESID 30 (F): CA 59.970 59.970 60.354 -0.384 RESID 30 (F): CB 37.320 37.320 39.380 -2.061 RESID 30 (F): H 8.293 8.293 9.238 -0.945 RESID 31 (S): N 117.100 117.100 114.161 2.939 RESID 31 (S): HA 3.864 3.864 4.276 -0.412 RESID 31 (S): C 175.135 175.135 175.207 -0.072 RESID 31 (S): CA 59.831 59.831 59.021 0.810 RESID 31 (S): CB 62.609 62.609 63.204 -0.595 RESID 31 (S): H 7.604 7.604 8.685 -1.081 RESID 32 (A): N 124.110 124.110 122.309 1.801 RESID 32 (A): HA 4.473 4.473 4.423 0.050 RESID 32 (A): C 177.521 177.521 176.751 0.770 RESID 32 (A): CA 52.214 52.214 51.992 0.222 RESID 32 (A): CB 20.954 20.954 20.024 0.930 RESID 32 (A): H 8.034 8.034 7.477 0.557 RESID 33 (I): N 119.895 119.895 119.716 0.179 RESID 33 (I): HA 3.870 3.870 4.003 -0.133 RESID 33 (I): C 175.648 175.648 174.858 0.790 RESID 33 (I): CA 62.335 62.335 60.940 1.395 RESID 33 (I): CB 37.897 37.897 39.846 -1.949 RESID 33 (I): H 7.420 7.420 7.215 0.205 RESID 34 (Q): N 127.419 127.419 126.708 0.711 RESID 34 (Q): HA 4.329 4.329 4.401 -0.072 RESID 34 (Q): C 176.188 176.188 175.617 0.571 RESID 34 (Q): CA 55.470 55.470 54.550 0.920 RESID 34 (Q): CB 29.679 29.679 30.006 -0.327 RESID 34 (Q): H 8.756 8.756 7.986 0.770 RESID 35 (G): N 110.056 110.056 109.764 0.292 RESID 35 (G): C 173.464 173.464 173.668 -0.204 RESID 35 (G): CA 44.582 44.582 44.950 -0.368 RESID 35 (G): H 8.413 8.413 8.637 -0.224 RESID 36 (D): N 119.951 119.951 124.574 -4.623 RESID 36 (D): HA 4.760 4.760 4.630 0.130 RESID 36 (D): C 176.683 176.683 176.653 0.030 RESID 36 (D): CA 53.892 53.892 53.589 0.303 RESID 36 (D): CB 41.969 41.969 41.291 0.678 RESID 36 (D): H 8.318 8.318 8.059 0.259 RESID 37 (G): N 108.637 108.637 106.695 1.942 RESID 37 (G): C 173.823 173.823 173.806 0.017 RESID 37 (G): CA 44.777 44.777 44.684 0.093 RESID 37 (G): H 8.328 8.328 8.210 0.118 RESID 38 (F): N 120.574 120.574 121.384 -0.810 RESID 38 (F): HA 4.437 4.437 4.921 -0.484 RESID 38 (F): C 176.130 176.130 174.479 1.651 RESID 38 (F): CA 57.899 57.899 55.495 2.404 RESID 38 (F): CB 38.978 38.978 42.122 -3.144 RESID 38 (F): H 8.159 8.159 7.663 0.496 RESID 39 (K): N 125.210 125.210 121.187 4.023 RESID 39 (K): HA 4.219 4.219 4.138 0.081 RESID 39 (K): C 174.139 174.139 175.005 -0.866 RESID 39 (K): CA 55.616 55.616 55.401 0.214 RESID 39 (K): CB 32.390 32.390 31.642 0.748 RESID 39 (K): H 8.281 8.281 7.656 0.625 RESID 40 (S): N 113.646 113.646 113.639 0.007 RESID 40 (S): HA 3.924 3.924 4.549 -0.625 RESID 40 (S): C 171.892 171.892 172.712 -0.820 RESID 40 (S): CA 56.418 56.418 57.396 -0.978 RESID 40 (S): CB 64.238 64.238 65.545 -1.307 RESID 40 (S): H 7.550 7.550 7.479 0.071 RESID 41 (L): N 119.035 119.035 120.744 -1.709 RESID 41 (L): HA 4.387 4.387 4.518 -0.131 RESID 41 (L): C 174.127 174.127 175.861 -1.734 RESID 41 (L): CA 52.783 52.783 53.516 -0.733 RESID 41 (L): CB 45.968 45.968 43.787 2.181 RESID 41 (L): H 5.975 5.975 8.097 -2.122 RESID 42 (D): N 119.827 119.827 122.259 -2.432 RESID 42 (D): HA 4.833 4.833 4.912 -0.079 RESID 42 (D): C 175.645 175.645 175.634 0.011 RESID 42 (D): CA 52.608 52.608 54.059 -1.451 RESID 42 (D): CB 42.801 42.801 42.230 0.571 RESID 42 (D): H 8.264 8.264 9.248 -0.984 RESID 43 (E): N 120.722 120.722 124.327 -3.605 RESID 43 (E): HA 3.546 3.546 4.229 -0.683 RESID 43 (E): C 177.348 177.348 177.331 0.017 RESID 43 (E): CA 58.276 58.276 57.117 1.159 RESID 43 (E): CB 29.379 29.379 28.762 0.617 RESID 43 (E): H 8.676 8.676 9.242 -0.566 RESID 44 (G): N 113.780 113.780 114.376 -0.596 RESID 44 (G): C 173.863 173.863 173.732 0.131 RESID 44 (G): CA 44.865 44.865 44.819 0.046 RESID 44 (G): H 9.052 9.052 9.016 0.036 RESID 45 (Q): N 120.501 120.501 118.453 2.048 RESID 45 (Q): HA 4.161 4.161 4.593 -0.432 RESID 45 (Q): C 175.485 175.485 174.184 1.301 RESID 45 (Q): CA 55.902 55.902 54.539 1.363 RESID 45 (Q): CB 30.492 30.492 30.586 -0.094 RESID 45 (Q): H 7.693 7.693 7.773 -0.080 RESID 46 (A): N 130.602 130.602 124.667 5.935 RESID 46 (A): HA 4.979 4.979 5.313 -0.334 RESID 46 (A): C 178.200 178.200 176.401 1.799 RESID 46 (A): CA 52.299 52.299 50.798 1.501 RESID 46 (A): CB 18.947 18.947 20.181 -1.234 RESID 46 (A): H 8.924 8.924 8.579 0.345 RESID 47 (V): N 115.106 115.106 117.763 -2.657 RESID 47 (V): HA 5.420 5.420 4.735 0.685 RESID 47 (V): C 175.545 175.545 174.351 1.194 RESID 47 (V): CA 58.798 58.798 59.507 -0.709 RESID 47 (V): CB 37.068 37.068 35.333 1.735 RESID 47 (V): H 8.705 8.705 9.242 -0.537 RESID 48 (T): N 112.990 112.990 117.522 -4.532 RESID 48 (T): HA 5.432 5.432 5.299 0.133 RESID 48 (T): C 173.871 173.871 174.072 -0.201 RESID 48 (T): CA 59.986 59.986 61.846 -1.860 RESID 48 (T): CB 71.181 71.181 70.383 0.798 RESID 48 (T): H 9.050 9.050 8.881 0.169 RESID 49 (F): N 115.845 115.845 119.884 -4.039 RESID 49 (F): HA 5.027 5.027 5.762 -0.735 RESID 49 (F): C 171.959 171.959 172.941 -0.982 RESID 49 (F): CA 56.433 56.433 56.006 0.427 RESID 49 (F): CB 39.766 39.766 41.754 -1.988 RESID 49 (F): H 8.148 8.148 8.886 -0.738 RESID 50 (D): N 118.155 118.155 121.092 -2.937 RESID 50 (D): HA 5.211 5.211 5.231 -0.020 RESID 50 (D): C 175.646 175.646 175.322 0.324 RESID 50 (D): CA 52.596 52.596 54.161 -1.565 RESID 50 (D): CB 43.925 43.925 42.992 0.933 RESID 50 (D): H 8.865 8.865 8.854 0.011 RESID 51 (V): N 120.517 120.517 126.039 -5.522 RESID 51 (V): HA 4.779 4.779 4.460 0.319 RESID 51 (V): C 175.099 175.099 174.665 0.434 RESID 51 (V): CA 61.697 61.697 62.029 -0.332 RESID 51 (V): CB 33.946 33.946 32.714 1.232 RESID 51 (V): H 8.723 8.723 9.324 -0.601 RESID 52 (E): N 127.198 127.198 129.894 -2.696 RESID 52 (E): HA 4.735 4.735 4.666 0.069 RESID 52 (E): C 175.139 175.139 175.268 -0.129 RESID 52 (E): CA 53.902 53.902 54.788 -0.886 RESID 52 (E): CB 32.655 32.655 32.422 0.233 RESID 52 (E): H 9.129 9.129 8.924 0.205 RESID 53 (E): N 123.170 123.170 125.961 -2.791 RESID 53 (E): HA 4.328 4.328 4.257 0.071 RESID 53 (E): C 176.524 176.524 176.531 -0.007 RESID 53 (E): CA 56.380 56.380 56.321 0.059 RESID 53 (E): CB 29.500 29.500 29.874 -0.374 RESID 53 (E): H 8.726 8.726 8.931 -0.205 RESID 54 (G): N 112.491 112.491 112.697 -0.206 RESID 54 (G): C 174.781 174.781 174.877 -0.096 RESID 54 (G): CA 44.306 44.306 44.622 -0.316 RESID 54 (G): H 7.941 7.941 8.289 -0.348 RESID 55 (Q): N 122.070 122.070 118.508 3.562 RESID 55 (Q): HA 4.412 4.412 4.104 0.308 RESID 55 (Q): C 175.828 175.828 177.503 -1.675 RESID 55 (Q): CA 56.220 56.220 57.904 -1.684 RESID 55 (Q): CB 30.320 30.320 28.674 1.646 RESID 55 (Q): H 8.370 8.370 8.467 -0.097 RESID 56 (R): N 116.689 116.689 118.419 -1.730 RESID 56 (R): HA 4.328 4.328 4.479 -0.151 RESID 56 (R): C 175.537 175.537 176.328 -0.791 RESID 56 (R): CA 55.414 55.414 56.172 -0.758 RESID 56 (R): CB 29.717 29.717 31.266 -1.549 RESID 56 (R): H 8.518 8.518 8.116 0.402 RESID 57 (G): N 108.606 108.606 108.286 0.320 RESID 57 (G): C 171.735 171.735 172.168 -0.433 RESID 57 (G): CA 44.524 44.524 43.059 1.465 RESID 57 (G): H 7.475 7.475 7.995 -0.520 RESID 58 (P): HA 4.777 4.777 4.699 0.078 RESID 58 (P): C 176.667 176.667 175.655 1.012 RESID 58 (P): CA 63.276 63.276 62.787 0.489 RESID 58 (P): CB 32.565 32.565 31.820 0.744 RESID 59 (Q): N 121.103 121.103 122.191 -1.088 RESID 59 (Q): HA 5.293 5.293 5.110 0.183 RESID 59 (Q): C 173.637 173.637 174.322 -0.685 RESID 59 (Q): CA 53.776 53.776 53.108 0.668 RESID 59 (Q): CB 32.282 32.282 33.045 -0.763 RESID 59 (Q): H 9.155 9.155 9.152 0.003 RESID 60 (A): N 123.710 123.710 124.955 -1.245 RESID 60 (A): HA 4.925 4.925 4.592 0.333 RESID 60 (A): C 176.239 176.239 175.645 0.594 RESID 60 (A): CA 51.002 51.002 51.221 -0.220 RESID 60 (A): CB 20.531 20.531 19.259 1.272 RESID 60 (A): H 8.811 8.811 8.878 -0.067 RESID 61 (A): N 123.711 123.711 126.600 -2.889 RESID 61 (A): HA 4.693 4.693 4.768 -0.075 RESID 61 (A): C 175.918 175.918 175.990 -0.072 RESID 61 (A): CA 50.312 50.312 50.428 -0.116 RESID 61 (A): CB 23.027 23.027 22.830 0.197 RESID 61 (A): H 9.201 9.201 8.885 0.316 RESID 62 (N): N 118.664 118.664 117.109 1.555 RESID 62 (N): HA 4.247 4.247 4.355 -0.108 RESID 62 (N): C 173.741 173.741 173.712 0.029 RESID 62 (N): CA 53.826 53.826 53.954 -0.128 RESID 62 (N): CB 37.320 37.320 36.838 0.482 RESID 62 (N): H 9.337 9.337 8.847 0.490 RESID 63 (V): N 117.105 117.105 121.330 -4.225 RESID 63 (V): HA 4.456 4.456 4.730 -0.274 RESID 63 (V): C 175.457 175.457 175.483 -0.026 RESID 63 (V): CA 62.869 62.869 61.782 1.087 RESID 63 (V): CB 31.536 31.536 33.182 -1.646 RESID 63 (V): H 8.090 8.090 7.974 0.116 RESID 64 (Q): N 126.653 126.653 126.774 -0.121 RESID 64 (Q): HA 4.790 4.790 5.254 -0.464 RESID 64 (Q): C 175.304 175.304 174.713 0.591 RESID 64 (Q): CA 53.742 53.742 53.563 0.179 RESID 64 (Q): CB 32.370 32.370 33.456 -1.086 RESID 64 (Q): H 9.052 9.052 9.304 -0.252 RESID 65 (K): N 122.351 122.351 126.395 -4.044 RESID 65 (K): HA 4.273 4.273 4.257 0.016 RESID 65 (K): C 175.514 175.514 175.522 -0.008 RESID 65 (K): CA 57.989 57.989 56.029 1.960 RESID 65 (K): CB 32.708 32.708 33.147 -0.439 RESID 65 (K): H 8.628 8.628 8.481 0.147 N HA C CA CB H RESID 3 (Q): -8.299 0.269 1.016 -0.763 0.931 -0.465 RESID 4 (G): -3.383 ----- -0.512 1.502 ----- -0.695 RESID 5 (T): -3.349 0.333 -0.614 -2.211 1.969 0.498 RESID 6 (V): -2.948 -0.294 -0.925 1.235 1.049 -0.239 RESID 7 (K): 4.350 -0.014 -0.125 -0.667 1.263 0.676 RESID 8 (W): -6.715 -0.059 -0.299 -1.278 -0.013 -0.480 RESID 9 (F): -2.275 -0.379 -1.652 4.034 4.731 1.289 RESID 10 (N): 5.842 1.530 -0.751 -0.356 1.617 0.021 RESID 11 (A): 2.684 0.096 0.064 0.399 0.147 1.454 RESID 12 (E): 0.398 -0.072 0.583 0.115 -0.422 -0.266 RESID 13 (K): 0.159 -0.137 0.198 0.433 0.238 0.026 RESID 14 (G): -0.235 ----- -0.609 1.528 ----- -0.041 RESID 15 (F): -5.752 0.296 -2.182 -1.917 0.623 -1.114 RESID 16 (G): -1.392 ----- -1.783 1.586 ----- -0.518 RESID 17 (F): -7.772 -0.343 0.972 0.337 2.775 -0.473 RESID 18 (I): -2.459 -0.523 1.094 0.102 -1.494 1.138 RESID 19 (E): 4.683 0.343 0.356 -0.113 0.991 0.380 RESID 20 (R): -1.762 -0.566 -0.903 1.241 0.152 1.373 RESID 21 (E): -2.337 0.084 0.764 -0.296 0.178 0.102 RESID 22 (N): -1.320 0.115 0.162 0.169 0.186 -0.000 RESID 23 (G): 0.985 ----- 0.792 -0.220 ----- 0.438 RESID 24 (D): -2.487 -0.032 1.005 1.007 1.873 -0.147 RESID 25 (D): 3.349 0.848 0.901 2.029 0.960 1.081 RESID 26 (V): -0.243 0.170 0.247 -1.108 4.040 2.036 RESID 27 (F): 2.400 -1.087 -3.161 1.605 0.801 0.078 RESID 28 (V): 0.279 0.269 -5.309 -4.042 1.816 -1.241 RESID 29 (H): 1.237 -0.102 1.196 -0.486 1.437 0.510 RESID 30 (F): -2.467 -0.423 -0.255 -0.384 -2.061 -0.945 RESID 31 (S): 2.939 -0.412 -0.072 0.810 -0.595 -1.081 RESID 32 (A): 1.801 0.050 0.770 0.222 0.930 0.557 RESID 33 (I): 0.179 -0.133 0.790 1.395 -1.949 0.205 RESID 34 (Q): 0.711 -0.072 0.571 0.920 -0.327 0.770 RESID 35 (G): 0.292 ----- -0.204 -0.368 ----- -0.224 RESID 36 (D): -4.623 0.130 0.030 0.303 0.678 0.259 RESID 37 (G): 1.942 ----- 0.017 0.093 ----- 0.118 RESID 38 (F): -0.810 -0.484 1.651 2.404 -3.144 0.496 RESID 39 (K): 4.023 0.081 -0.866 0.214 0.748 0.625 RESID 40 (S): 0.007 -0.625 -0.820 -0.978 -1.307 0.071 RESID 41 (L): -1.709 -0.131 -1.734 -0.733 2.181 -2.122 RESID 42 (D): -2.432 -0.079 0.011 -1.451 0.571 -0.984 RESID 43 (E): -3.605 -0.683 0.017 1.159 0.617 -0.566 RESID 44 (G): -0.596 ----- 0.131 0.046 ----- 0.036 RESID 45 (Q): 2.048 -0.432 1.301 1.363 -0.094 -0.080 RESID 46 (A): 5.935 -0.334 1.799 1.501 -1.234 0.345 RESID 47 (V): -2.657 0.685 1.194 -0.709 1.735 -0.537 RESID 48 (T): -4.532 0.133 -0.201 -1.860 0.798 0.169 RESID 49 (F): -4.039 -0.735 -0.982 0.427 -1.988 -0.738 RESID 50 (D): -2.937 -0.020 0.324 -1.565 0.933 0.011 RESID 51 (V): -5.522 0.319 0.434 -0.332 1.232 -0.601 RESID 52 (E): -2.696 0.069 -0.129 -0.886 0.233 0.205 RESID 53 (E): -2.791 0.071 -0.007 0.059 -0.374 -0.205 RESID 54 (G): -0.206 ----- -0.096 -0.316 ----- -0.348 RESID 55 (Q): 3.562 0.308 -1.675 -1.684 1.646 -0.097 RESID 56 (R): -1.730 -0.151 -0.791 -0.758 -1.549 0.402 RESID 57 (G): 0.320 ----- -0.433 1.465 ----- -0.520 RESID 58 (P): ----- 0.078 1.012 0.489 0.744 ----- RESID 59 (Q): -1.088 0.183 -0.685 0.668 -0.763 0.003 RESID 60 (A): -1.245 0.333 0.594 -0.220 1.272 -0.067 RESID 61 (A): -2.889 -0.075 -0.072 -0.116 0.197 0.316 RESID 62 (N): 1.555 -0.108 0.029 -0.128 0.482 0.490 RESID 63 (V): -4.225 -0.274 -0.026 1.087 -1.646 0.116 RESID 64 (Q): -0.121 -0.464 0.591 0.179 -1.086 -0.252 RESID 65 (K): -4.044 0.016 -0.008 1.960 -0.439 0.147 DATA CS_STAT_INFO N RMS: 3.249 ppm Count: 62 Average Difference: 0.936 +/- 3.136 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 73 Average Difference: 0.007 +/- 0.414 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 64 Average Difference: 0.124 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 63 Average Difference: -0.129 +/- 1.274 ppm DATA CS_STAT_INFO CB RMS: 1.569 ppm Count: 55 Average Difference: -0.339 +/- 1.546 ppm DATA CS_STAT_INFO HN RMS: 0.695 ppm Count: 62 Average Difference: -0.023 +/- 0.700 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.716 -0.332 RESID 2 (E): C 174.000 174.000 173.956 0.044 RESID 2 (E): CB 26.750 26.750 33.088 -6.338 RESID 3 (Q): N 116.986 116.986 117.689 -0.703 RESID 3 (Q): HA 5.164 5.164 4.613 0.551 RESID 3 (Q): C 175.957 175.957 174.040 1.917 RESID 3 (Q): CA 54.114 54.114 54.625 -0.511 RESID 3 (Q): CB 31.857 31.857 32.827 -0.970 RESID 3 (Q): H 8.207 8.207 8.306 -0.099 RESID 4 (G): N 108.379 108.379 109.870 -1.491 RESID 4 (G): C 172.211 172.211 172.189 0.022 RESID 4 (G): CA 45.669 45.669 45.629 0.040 RESID 4 (G): H 8.672 8.672 9.050 -0.378 RESID 5 (T): N 114.215 114.215 117.162 -2.947 RESID 5 (T): HA 5.236 5.236 4.732 0.504 RESID 5 (T): C 174.086 174.086 174.395 -0.309 RESID 5 (T): CA 59.981 59.981 62.048 -2.067 RESID 5 (T): CB 71.675 71.675 70.401 1.274 RESID 5 (T): H 8.544 8.544 8.655 -0.111 RESID 6 (V): N 125.567 125.567 128.447 -2.880 RESID 6 (V): HA 3.553 3.553 3.954 -0.401 RESID 6 (V): C 175.510 175.510 175.577 -0.067 RESID 6 (V): CA 64.827 64.827 64.061 0.766 RESID 6 (V): CB 31.691 31.691 30.809 0.882 RESID 6 (V): H 8.859 8.859 9.108 -0.249 RESID 7 (K): N 135.119 135.119 129.565 5.554 RESID 7 (K): HA 4.285 4.285 4.433 -0.148 RESID 7 (K): C 176.029 176.029 176.046 -0.017 RESID 7 (K): CA 58.549 58.549 58.019 0.530 RESID 7 (K): CB 34.865 34.865 34.408 0.457 RESID 7 (K): H 9.279 9.279 8.736 0.543 RESID 8 (W): N 111.492 111.492 118.742 -7.250 RESID 8 (W): HA 4.615 4.615 4.892 -0.277 RESID 8 (W): C 173.607 173.607 173.744 -0.137 RESID 8 (W): CA 56.060 56.060 57.400 -1.340 RESID 8 (W): CB 31.013 31.013 33.572 -2.559 RESID 8 (W): H 7.437 7.437 8.074 -0.637 RESID 9 (F): N 120.978 120.978 125.373 -4.395 RESID 9 (F): HA 4.232 4.232 5.085 -0.853 RESID 9 (F): C 172.478 172.478 174.154 -1.676 RESID 9 (F): CA 59.188 59.188 56.203 2.985 RESID 9 (F): CB 42.218 42.218 41.063 1.155 RESID 9 (F): H 9.254 9.254 8.440 0.814 RESID 10 (N): N 127.135 127.135 125.960 1.175 RESID 10 (N): HA 4.813 4.813 4.820 -0.007 RESID 10 (N): C 174.155 174.155 174.605 -0.450 RESID 10 (N): CA 51.532 51.532 52.329 -0.797 RESID 10 (N): CB 39.340 39.340 37.617 1.723 RESID 10 (N): H 8.220 8.220 8.359 -0.139 RESID 11 (A): N 128.688 128.688 125.796 2.892 RESID 11 (A): HA 4.059 4.059 3.627 0.432 RESID 11 (A): C 178.815 178.815 177.804 1.011 RESID 11 (A): CA 54.572 54.572 54.663 -0.091 RESID 11 (A): CB 18.704 18.704 18.691 0.013 RESID 11 (A): H 9.043 9.043 7.587 1.456 RESID 12 (E): N 117.999 117.999 115.965 2.034 RESID 12 (E): HA 4.033 4.033 4.213 -0.180 RESID 12 (E): C 178.348 178.348 177.092 1.256 RESID 12 (E): CA 59.047 59.047 57.811 1.236 RESID 12 (E): CB 29.281 29.281 28.385 0.896 RESID 12 (E): H 8.121 8.121 8.408 -0.287 RESID 13 (K): N 116.143 116.143 117.491 -1.348 RESID 13 (K): HA 4.236 4.236 4.466 -0.230 RESID 13 (K): C 177.411 177.411 176.691 0.720 RESID 13 (K): CA 56.407 56.407 55.929 0.478 RESID 13 (K): CB 33.883 33.883 33.637 0.246 RESID 13 (K): H 7.562 7.562 7.481 0.081 RESID 14 (G): N 107.674 107.674 109.091 -1.417 RESID 14 (G): C 172.411 172.411 173.143 -0.732 RESID 14 (G): CA 46.460 46.460 45.501 0.959 RESID 14 (G): H 8.178 8.178 7.850 0.328 RESID 15 (F): N 112.634 112.634 118.052 -5.418 RESID 15 (F): HA 5.044 5.044 4.836 0.208 RESID 15 (F): C 171.846 171.846 173.987 -2.141 RESID 15 (F): CA 55.320 55.320 56.789 -1.469 RESID 15 (F): CB 41.882 41.882 42.735 -0.853 RESID 15 (F): H 6.655 6.655 7.487 -0.832 RESID 16 (G): N 105.546 105.546 108.137 -2.591 RESID 16 (G): C 170.465 170.465 172.299 -1.834 RESID 16 (G): CA 45.210 45.210 43.443 1.767 RESID 16 (G): H 8.018 8.018 8.590 -0.572 RESID 17 (F): N 114.706 114.706 125.702 -10.996 RESID 17 (F): HA 5.169 5.169 5.525 -0.356 RESID 17 (F): C 174.567 174.567 173.708 0.859 RESID 17 (F): CA 56.740 56.740 55.871 0.869 RESID 17 (F): CB 45.922 45.922 42.892 3.030 RESID 17 (F): H 7.746 7.746 9.380 -1.634 RESID 18 (I): N 122.670 122.670 126.009 -3.339 RESID 18 (I): HA 4.135 4.135 4.491 -0.356 RESID 18 (I): C 174.418 174.418 173.309 1.109 RESID 18 (I): CA 59.917 59.917 59.698 0.219 RESID 18 (I): CB 41.519 41.519 42.173 -0.654 RESID 18 (I): H 9.414 9.414 8.375 1.039 RESID 19 (E): N 126.801 126.801 124.620 2.181 RESID 19 (E): HA 4.930 4.930 4.574 0.356 RESID 19 (E): C 175.136 175.136 174.768 0.368 RESID 19 (E): CA 55.031 55.031 54.495 0.536 RESID 19 (E): CB 32.398 32.398 32.751 -0.353 RESID 19 (E): H 9.271 9.271 8.945 0.326 RESID 20 (R): N 123.599 123.599 124.742 -1.143 RESID 20 (R): HA 4.169 4.169 4.729 -0.560 RESID 20 (R): C 176.313 176.313 177.645 -1.332 RESID 20 (R): CA 55.071 55.071 54.846 0.225 RESID 20 (R): CB 33.049 33.049 32.912 0.137 RESID 20 (R): H 9.427 9.427 8.228 1.199 RESID 21 (E): N 121.362 121.362 122.073 -0.711 RESID 21 (E): HA 4.123 4.123 4.119 0.004 RESID 21 (E): C 177.242 177.242 176.876 0.366 RESID 21 (E): CA 58.758 58.758 58.683 0.075 RESID 21 (E): CB 29.867 29.867 29.554 0.313 RESID 21 (E): H 9.065 9.065 9.063 0.002 RESID 22 (N): N 115.125 115.125 116.498 -1.373 RESID 22 (N): HA 4.757 4.757 4.785 -0.028 RESID 22 (N): C 174.890 174.890 174.192 0.698 RESID 22 (N): CA 53.260 53.260 52.817 0.443 RESID 22 (N): CB 39.030 39.030 38.845 0.185 RESID 22 (N): H 8.280 8.280 8.170 0.110 RESID 23 (G): N 107.628 107.628 107.972 -0.344 RESID 23 (G): C 173.040 173.040 172.819 0.221 RESID 23 (G): CA 44.629 44.629 45.011 -0.382 RESID 23 (G): H 7.875 7.875 7.308 0.567 RESID 24 (D): N 119.673 119.673 122.235 -2.562 RESID 24 (D): HA 4.626 4.626 4.551 0.075 RESID 24 (D): C 175.861 175.861 174.395 1.466 RESID 24 (D): CA 54.066 54.066 52.748 1.319 RESID 24 (D): CB 41.687 41.687 39.685 2.002 RESID 24 (D): H 8.388 8.388 8.445 -0.057 RESID 25 (D): N 120.475 120.475 120.422 0.053 RESID 25 (D): HA 5.033 5.033 4.478 0.555 RESID 25 (D): C 176.182 176.182 174.200 1.982 RESID 25 (D): CA 54.860 54.860 54.279 0.581 RESID 25 (D): CB 42.299 42.299 41.997 0.302 RESID 25 (D): H 8.615 8.615 7.631 0.984 RESID 26 (V): N 120.104 120.104 120.253 -0.149 RESID 26 (V): HA 4.342 4.342 4.453 -0.111 RESID 26 (V): C 174.564 174.564 173.692 0.872 RESID 26 (V): CA 60.578 60.578 60.546 0.032 RESID 26 (V): CB 34.855 34.855 34.778 0.077 RESID 26 (V): H 9.290 9.290 7.302 1.988 RESID 27 (F): N 130.351 130.351 124.866 5.485 RESID 27 (F): HA 3.737 3.737 5.493 -1.756 RESID 27 (F): C 172.750 172.750 175.332 -2.582 RESID 27 (F): CA 58.906 58.906 56.259 2.647 RESID 27 (F): CB 40.230 40.230 41.748 -1.518 RESID 27 (F): H 8.356 8.356 8.908 -0.552 RESID 28 (V): N 124.583 124.583 122.533 2.050 RESID 28 (V): HA 4.406 4.406 4.334 0.072 RESID 28 (V): C 170.415 170.415 174.061 -3.646 RESID 28 (V): CA 57.733 57.733 60.570 -2.837 RESID 28 (V): CB 34.375 34.375 34.013 0.362 RESID 28 (V): H 7.738 7.738 8.904 -1.166 RESID 29 (H): N 127.671 127.671 127.114 0.557 RESID 29 (H): HA 4.762 4.762 4.948 -0.186 RESID 29 (H): C 177.292 177.292 176.334 0.958 RESID 29 (H): CA 55.860 55.860 55.278 0.582 RESID 29 (H): CB 33.550 33.550 33.299 0.251 RESID 29 (H): H 8.644 8.644 8.418 0.226 RESID 30 (F): N 123.263 123.263 122.475 0.788 RESID 30 (F): HA 4.031 4.031 4.441 -0.410 RESID 30 (F): C 176.013 176.013 177.578 -1.565 RESID 30 (F): CA 59.970 59.970 60.696 -0.726 RESID 30 (F): CB 37.320 37.320 38.920 -1.601 RESID 30 (F): H 8.293 8.293 9.110 -0.817 RESID 31 (S): N 117.100 117.100 115.510 1.590 RESID 31 (S): HA 3.864 3.864 4.363 -0.499 RESID 31 (S): C 175.135 175.135 174.769 0.366 RESID 31 (S): CA 59.831 59.831 61.024 -1.193 RESID 31 (S): CB 62.609 62.609 62.845 -0.236 RESID 31 (S): H 7.604 7.604 8.651 -1.047 RESID 32 (A): N 124.110 124.110 122.025 2.085 RESID 32 (A): HA 4.473 4.473 4.669 -0.196 RESID 32 (A): C 177.521 177.521 175.068 2.453 RESID 32 (A): CA 52.214 52.214 50.676 1.538 RESID 32 (A): CB 20.954 20.954 20.129 0.825 RESID 32 (A): H 8.034 8.034 7.757 0.277 RESID 33 (I): N 119.895 119.895 120.072 -0.177 RESID 33 (I): HA 3.870 3.870 4.089 -0.219 RESID 33 (I): C 175.648 175.648 175.255 0.393 RESID 33 (I): CA 62.335 62.335 60.903 1.432 RESID 33 (I): CB 37.897 37.897 40.174 -2.277 RESID 33 (I): H 7.420 7.420 7.217 0.203 RESID 34 (Q): N 127.419 127.419 126.020 1.399 RESID 34 (Q): HA 4.329 4.329 4.434 -0.105 RESID 34 (Q): C 176.188 176.188 175.484 0.704 RESID 34 (Q): CA 55.470 55.470 55.641 -0.170 RESID 34 (Q): CB 29.679 29.679 29.639 0.040 RESID 34 (Q): H 8.756 8.756 8.068 0.688 RESID 35 (G): N 110.056 110.056 106.160 3.896 RESID 35 (G): C 173.464 173.464 172.544 0.920 RESID 35 (G): CA 44.582 44.582 44.916 -0.334 RESID 35 (G): H 8.413 8.413 8.197 0.216 RESID 36 (D): N 119.951 119.951 119.101 0.850 RESID 36 (D): HA 4.760 4.760 4.384 0.376 RESID 36 (D): C 176.683 176.683 176.972 -0.289 RESID 36 (D): CA 53.892 53.892 54.551 -0.659 RESID 36 (D): CB 41.969 41.969 40.913 1.056 RESID 36 (D): H 8.318 8.318 8.466 -0.148 RESID 37 (G): N 108.637 108.637 110.048 -1.411 RESID 37 (G): C 173.823 173.823 173.202 0.621 RESID 37 (G): CA 44.777 44.777 45.612 -0.835 RESID 37 (G): H 8.328 8.328 8.300 0.028 RESID 38 (F): N 120.574 120.574 124.166 -3.592 RESID 38 (F): HA 4.437 4.437 4.768 -0.331 RESID 38 (F): C 176.130 176.130 175.014 1.116 RESID 38 (F): CA 57.899 57.899 56.818 1.081 RESID 38 (F): CB 38.978 38.978 39.462 -0.485 RESID 38 (F): H 8.159 8.159 7.827 0.332 RESID 39 (K): N 125.210 125.210 121.881 3.329 RESID 39 (K): HA 4.219 4.219 4.425 -0.206 RESID 39 (K): C 174.139 174.139 175.783 -1.644 RESID 39 (K): CA 55.616 55.616 56.077 -0.461 RESID 39 (K): CB 32.390 32.390 32.085 0.305 RESID 39 (K): H 8.281 8.281 8.440 -0.159 RESID 40 (S): N 113.646 113.646 114.326 -0.680 RESID 40 (S): HA 3.924 3.924 4.642 -0.718 RESID 40 (S): C 171.892 171.892 173.671 -1.779 RESID 40 (S): CA 56.418 56.418 56.753 -0.335 RESID 40 (S): CB 64.238 64.238 65.179 -0.941 RESID 40 (S): H 7.550 7.550 7.602 -0.052 RESID 41 (L): N 119.035 119.035 121.226 -2.191 RESID 41 (L): HA 4.387 4.387 4.308 0.079 RESID 41 (L): C 174.127 174.127 175.308 -1.181 RESID 41 (L): CA 52.783 52.783 53.838 -1.055 RESID 41 (L): CB 45.968 45.968 42.971 2.997 RESID 41 (L): H 5.975 5.975 7.923 -1.948 RESID 42 (D): N 119.827 119.827 122.522 -2.695 RESID 42 (D): HA 4.833 4.833 4.543 0.290 RESID 42 (D): C 175.645 175.645 175.234 0.411 RESID 42 (D): CA 52.608 52.608 52.239 0.369 RESID 42 (D): CB 42.801 42.801 43.046 -0.245 RESID 42 (D): H 8.264 8.264 8.450 -0.186 RESID 43 (E): N 120.722 120.722 125.049 -4.327 RESID 43 (E): HA 3.546 3.546 3.925 -0.379 RESID 43 (E): C 177.348 177.348 176.974 0.374 RESID 43 (E): CA 58.276 58.276 57.145 1.131 RESID 43 (E): CB 29.379 29.379 28.749 0.630 RESID 43 (E): H 8.676 8.676 8.810 -0.134 RESID 44 (G): N 113.780 113.780 114.338 -0.558 RESID 44 (G): C 173.863 173.863 173.617 0.246 RESID 44 (G): CA 44.865 44.865 44.697 0.168 RESID 44 (G): H 9.052 9.052 9.107 -0.055 RESID 45 (Q): N 120.501 120.501 119.349 1.152 RESID 45 (Q): HA 4.161 4.161 4.571 -0.410 RESID 45 (Q): C 175.485 175.485 174.253 1.232 RESID 45 (Q): CA 55.902 55.902 54.198 1.704 RESID 45 (Q): CB 30.492 30.492 30.563 -0.071 RESID 45 (Q): H 7.693 7.693 7.714 -0.021 RESID 46 (A): N 130.602 130.602 124.920 5.682 RESID 46 (A): HA 4.979 4.979 5.095 -0.116 RESID 46 (A): C 178.200 178.200 176.411 1.789 RESID 46 (A): CA 52.299 52.299 50.696 1.603 RESID 46 (A): CB 18.947 18.947 20.279 -1.332 RESID 46 (A): H 8.924 8.924 8.535 0.389 RESID 47 (V): N 115.106 115.106 115.864 -0.758 RESID 47 (V): HA 5.420 5.420 4.648 0.772 RESID 47 (V): C 175.545 175.545 174.747 0.798 RESID 47 (V): CA 58.798 58.798 60.021 -1.223 RESID 47 (V): CB 37.068 37.068 35.449 1.619 RESID 47 (V): H 8.705 8.705 9.203 -0.498 RESID 48 (T): N 112.990 112.990 117.486 -4.496 RESID 48 (T): HA 5.432 5.432 4.945 0.487 RESID 48 (T): C 173.871 173.871 174.112 -0.241 RESID 48 (T): CA 59.986 59.986 62.171 -2.185 RESID 48 (T): CB 71.181 71.181 70.091 1.091 RESID 48 (T): H 9.050 9.050 8.774 0.276 RESID 49 (F): N 115.845 115.845 120.415 -4.570 RESID 49 (F): HA 5.027 5.027 5.622 -0.595 RESID 49 (F): C 171.959 171.959 172.986 -1.027 RESID 49 (F): CA 56.433 56.433 56.527 -0.094 RESID 49 (F): CB 39.766 39.766 41.750 -1.984 RESID 49 (F): H 8.148 8.148 8.827 -0.679 RESID 50 (D): N 118.155 118.155 120.399 -2.244 RESID 50 (D): HA 5.211 5.211 4.896 0.315 RESID 50 (D): C 175.646 175.646 174.982 0.664 RESID 50 (D): CA 52.596 52.596 52.455 0.141 RESID 50 (D): CB 43.925 43.925 43.831 0.094 RESID 50 (D): H 8.865 8.865 8.793 0.072 RESID 51 (V): N 120.517 120.517 124.035 -3.518 RESID 51 (V): HA 4.779 4.779 4.508 0.272 RESID 51 (V): C 175.099 175.099 175.613 -0.514 RESID 51 (V): CA 61.697 61.697 62.333 -0.636 RESID 51 (V): CB 33.946 33.946 31.898 2.048 RESID 51 (V): H 8.723 8.723 8.522 0.201 RESID 52 (E): N 127.198 127.198 129.926 -2.728 RESID 52 (E): HA 4.735 4.735 4.561 0.174 RESID 52 (E): C 175.139 175.139 175.541 -0.402 RESID 52 (E): CA 53.902 53.902 54.321 -0.419 RESID 52 (E): CB 32.655 32.655 31.239 1.415 RESID 52 (E): H 9.129 9.129 9.336 -0.207 RESID 53 (E): N 123.170 123.170 127.954 -4.784 RESID 53 (E): HA 4.328 4.328 4.251 0.077 RESID 53 (E): C 176.524 176.524 176.435 0.089 RESID 53 (E): CA 56.380 56.380 56.693 -0.313 RESID 53 (E): CB 29.500 29.500 29.626 -0.126 RESID 53 (E): H 8.726 8.726 8.838 -0.112 RESID 54 (G): N 112.491 112.491 112.913 -0.422 RESID 54 (G): C 174.781 174.781 174.582 0.199 RESID 54 (G): CA 44.306 44.306 44.704 -0.398 RESID 54 (G): H 7.941 7.941 8.105 -0.164 RESID 55 (Q): N 122.070 122.070 119.030 3.040 RESID 55 (Q): HA 4.412 4.412 4.127 0.285 RESID 55 (Q): C 175.828 175.828 176.588 -0.760 RESID 55 (Q): CA 56.220 56.220 58.152 -1.932 RESID 55 (Q): CB 30.320 30.320 28.891 1.429 RESID 55 (Q): H 8.370 8.370 8.618 -0.248 RESID 56 (R): N 116.689 116.689 117.800 -1.111 RESID 56 (R): HA 4.328 4.328 4.497 -0.169 RESID 56 (R): C 175.537 175.537 176.011 -0.474 RESID 56 (R): CA 55.414 55.414 56.402 -0.988 RESID 56 (R): CB 29.717 29.717 30.679 -0.962 RESID 56 (R): H 8.518 8.518 8.086 0.432 RESID 57 (G): N 108.606 108.606 110.683 -2.077 RESID 57 (G): C 171.735 171.735 172.579 -0.844 RESID 57 (G): CA 44.524 44.524 43.163 1.361 RESID 57 (G): H 7.475 7.475 8.135 -0.660 RESID 58 (P): HA 4.777 4.777 4.844 -0.067 RESID 58 (P): C 176.667 176.667 175.769 0.898 RESID 58 (P): CA 63.276 63.276 62.468 0.808 RESID 58 (P): CB 32.565 32.565 31.674 0.891 RESID 59 (Q): N 121.103 121.103 123.857 -2.754 RESID 59 (Q): HA 5.293 5.293 5.527 -0.234 RESID 59 (Q): C 173.637 173.637 174.832 -1.195 RESID 59 (Q): CA 53.776 53.776 52.805 0.971 RESID 59 (Q): CB 32.282 32.282 32.298 -0.016 RESID 59 (Q): H 9.155 9.155 8.876 0.279 RESID 60 (A): N 123.710 123.710 124.369 -0.659 RESID 60 (A): HA 4.925 4.925 4.983 -0.058 RESID 60 (A): C 176.239 176.239 175.951 0.288 RESID 60 (A): CA 51.002 51.002 51.480 -0.478 RESID 60 (A): CB 20.531 20.531 19.250 1.281 RESID 60 (A): H 8.811 8.811 8.616 0.195 RESID 61 (A): N 123.711 123.711 126.973 -3.262 RESID 61 (A): HA 4.693 4.693 4.752 -0.059 RESID 61 (A): C 175.918 175.918 176.178 -0.260 RESID 61 (A): CA 50.312 50.312 50.453 -0.141 RESID 61 (A): CB 23.027 23.027 22.630 0.397 RESID 61 (A): H 9.201 9.201 9.139 0.062 RESID 62 (N): N 118.664 118.664 118.162 0.502 RESID 62 (N): HA 4.247 4.247 4.431 -0.184 RESID 62 (N): C 173.741 173.741 173.785 -0.044 RESID 62 (N): CA 53.826 53.826 54.109 -0.283 RESID 62 (N): CB 37.320 37.320 37.346 -0.027 RESID 62 (N): H 9.337 9.337 8.908 0.429 RESID 63 (V): N 117.105 117.105 121.626 -4.521 RESID 63 (V): HA 4.456 4.456 4.717 -0.261 RESID 63 (V): C 175.457 175.457 174.811 0.646 RESID 63 (V): CA 62.869 62.869 61.496 1.373 RESID 63 (V): CB 31.536 31.536 31.947 -0.411 RESID 63 (V): H 8.090 8.090 7.998 0.092 RESID 64 (Q): N 126.653 126.653 126.393 0.260 RESID 64 (Q): HA 4.790 4.790 4.695 0.095 RESID 64 (Q): C 175.304 175.304 174.301 1.003 RESID 64 (Q): CA 53.742 53.742 53.962 -0.220 RESID 64 (Q): CB 32.370 32.370 32.979 -0.609 RESID 64 (Q): H 9.052 9.052 8.960 0.092 RESID 65 (K): N 122.351 122.351 124.785 -2.434 RESID 65 (K): HA 4.273 4.273 4.220 0.053 RESID 65 (K): C 175.514 175.514 176.286 -0.772 RESID 65 (K): CA 57.989 57.989 56.700 1.289 RESID 65 (K): CB 32.708 32.708 32.797 -0.089 RESID 65 (K): H 8.628 8.628 8.686 -0.058 N HA C CA CB H RESID 3 (Q): -0.703 0.551 1.917 -0.511 -0.970 -0.099 RESID 4 (G): -1.491 ----- 0.022 0.040 ----- -0.378 RESID 5 (T): -2.947 0.504 -0.309 -2.067 1.274 -0.111 RESID 6 (V): -2.880 -0.401 -0.067 0.766 0.882 -0.249 RESID 7 (K): 5.554 -0.148 -0.017 0.530 0.457 0.543 RESID 8 (W): -7.250 -0.277 -0.137 -1.340 -2.559 -0.637 RESID 9 (F): -4.395 -0.853 -1.676 2.985 1.155 0.814 RESID 10 (N): 1.175 -0.007 -0.450 -0.797 1.723 -0.139 RESID 11 (A): 2.892 0.432 1.011 -0.091 0.013 1.456 RESID 12 (E): 2.034 -0.180 1.256 1.236 0.896 -0.287 RESID 13 (K): -1.348 -0.230 0.720 0.478 0.246 0.081 RESID 14 (G): -1.417 ----- -0.732 0.959 ----- 0.328 RESID 15 (F): -5.418 0.208 -2.141 -1.469 -0.853 -0.832 RESID 16 (G): -2.591 ----- -1.834 1.767 ----- -0.572 RESID 17 (F): -10.996 -0.356 0.859 0.869 3.030 -1.634 RESID 18 (I): -3.339 -0.356 1.109 0.219 -0.654 1.039 RESID 19 (E): 2.181 0.356 0.368 0.536 -0.353 0.326 RESID 20 (R): -1.143 -0.560 -1.332 0.225 0.137 1.199 RESID 21 (E): -0.711 0.004 0.366 0.075 0.313 0.002 RESID 22 (N): -1.373 -0.028 0.698 0.443 0.185 0.110 RESID 23 (G): -0.344 ----- 0.221 -0.382 ----- 0.567 RESID 24 (D): -2.562 0.075 1.466 1.319 2.002 -0.057 RESID 25 (D): 0.053 0.555 1.982 0.581 0.302 0.984 RESID 26 (V): -0.149 -0.111 0.872 0.032 0.077 1.988 RESID 27 (F): 5.485 -1.756 -2.582 2.647 -1.518 -0.552 RESID 28 (V): 2.050 0.072 -3.646 -2.837 0.362 -1.166 RESID 29 (H): 0.557 -0.186 0.958 0.582 0.251 0.226 RESID 30 (F): 0.788 -0.410 -1.565 -0.726 -1.601 -0.817 RESID 31 (S): 1.590 -0.499 0.366 -1.193 -0.236 -1.047 RESID 32 (A): 2.085 -0.196 2.453 1.538 0.825 0.277 RESID 33 (I): -0.177 -0.219 0.393 1.432 -2.277 0.203 RESID 34 (Q): 1.399 -0.105 0.704 -0.170 0.040 0.688 RESID 35 (G): 3.896 ----- 0.920 -0.334 ----- 0.216 RESID 36 (D): 0.850 0.376 -0.289 -0.659 1.056 -0.148 RESID 37 (G): -1.411 ----- 0.621 -0.835 ----- 0.028 RESID 38 (F): -3.592 -0.331 1.116 1.081 -0.485 0.332 RESID 39 (K): 3.329 -0.206 -1.644 -0.461 0.305 -0.159 RESID 40 (S): -0.680 -0.718 -1.779 -0.335 -0.941 -0.052 RESID 41 (L): -2.191 0.079 -1.181 -1.055 2.997 -1.948 RESID 42 (D): -2.695 0.290 0.411 0.369 -0.245 -0.186 RESID 43 (E): -4.327 -0.379 0.374 1.131 0.630 -0.134 RESID 44 (G): -0.558 ----- 0.246 0.168 ----- -0.055 RESID 45 (Q): 1.152 -0.410 1.232 1.704 -0.071 -0.021 RESID 46 (A): 5.682 -0.116 1.789 1.603 -1.332 0.389 RESID 47 (V): -0.758 0.772 0.798 -1.223 1.619 -0.498 RESID 48 (T): -4.496 0.487 -0.241 -2.185 1.091 0.276 RESID 49 (F): -4.570 -0.595 -1.027 -0.094 -1.984 -0.679 RESID 50 (D): -2.244 0.315 0.664 0.141 0.094 0.072 RESID 51 (V): -3.518 0.272 -0.514 -0.636 2.048 0.201 RESID 52 (E): -2.728 0.174 -0.402 -0.419 1.415 -0.207 RESID 53 (E): -4.784 0.077 0.089 -0.313 -0.126 -0.112 RESID 54 (G): -0.422 ----- 0.199 -0.398 ----- -0.164 RESID 55 (Q): 3.040 0.285 -0.760 -1.932 1.429 -0.248 RESID 56 (R): -1.111 -0.169 -0.474 -0.988 -0.962 0.432 RESID 57 (G): -2.077 ----- -0.844 1.361 ----- -0.660 RESID 58 (P): ----- -0.067 0.898 0.808 0.891 ----- RESID 59 (Q): -2.754 -0.234 -1.195 0.971 -0.016 0.279 RESID 60 (A): -0.659 -0.058 0.288 -0.478 1.281 0.195 RESID 61 (A): -3.262 -0.059 -0.260 -0.141 0.397 0.062 RESID 62 (N): 0.502 -0.184 -0.044 -0.283 -0.027 0.429 RESID 63 (V): -4.521 -0.261 0.646 1.373 -0.411 0.092 RESID 64 (Q): 0.260 0.095 1.003 -0.220 -0.609 0.092 RESID 65 (K): -2.434 0.053 -0.772 1.289 -0.089 -0.058 DATA CS_STAT_INFO N RMS: 3.173 ppm Count: 62 Average Difference: 0.975 +/- 3.044 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 73 Average Difference: 0.043 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 64 Average Difference: -0.018 +/- 1.151 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 63 Average Difference: -0.106 +/- 1.131 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 55 Average Difference: -0.087 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.644 ppm Count: 62 Average Difference: -0.000 +/- 0.649 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.257 0.127 RESID 2 (E): C 174.000 174.000 174.796 -0.796 RESID 2 (E): CB 26.750 26.750 29.709 -2.959 RESID 3 (Q): N 116.986 116.986 120.444 -3.458 RESID 3 (Q): HA 5.164 5.164 4.565 0.599 RESID 3 (Q): C 175.957 175.957 175.015 0.942 RESID 3 (Q): CA 54.114 54.114 54.948 -0.834 RESID 3 (Q): CB 31.857 31.857 31.281 0.576 RESID 3 (Q): H 8.207 8.207 7.323 0.884 RESID 4 (G): N 108.379 108.379 109.630 -1.251 RESID 4 (G): C 172.211 172.211 172.347 -0.136 RESID 4 (G): CA 45.669 45.669 45.055 0.614 RESID 4 (G): H 8.672 8.672 9.227 -0.555 RESID 5 (T): N 114.215 114.215 116.916 -2.701 RESID 5 (T): HA 5.236 5.236 5.023 0.213 RESID 5 (T): C 174.086 174.086 174.728 -0.642 RESID 5 (T): CA 59.981 59.981 61.803 -1.821 RESID 5 (T): CB 71.675 71.675 70.579 1.096 RESID 5 (T): H 8.544 8.544 8.796 -0.252 RESID 6 (V): N 125.567 125.567 128.287 -2.720 RESID 6 (V): HA 3.553 3.553 3.788 -0.235 RESID 6 (V): C 175.510 175.510 175.541 -0.031 RESID 6 (V): CA 64.827 64.827 64.520 0.307 RESID 6 (V): CB 31.691 31.691 31.391 0.300 RESID 6 (V): H 8.859 8.859 9.093 -0.234 RESID 7 (K): N 135.119 135.119 130.100 5.019 RESID 7 (K): HA 4.285 4.285 4.307 -0.022 RESID 7 (K): C 176.029 176.029 176.195 -0.166 RESID 7 (K): CA 58.549 58.549 58.408 0.141 RESID 7 (K): CB 34.865 34.865 33.876 0.989 RESID 7 (K): H 9.279 9.279 8.809 0.470 RESID 8 (W): N 111.492 111.492 117.562 -6.070 RESID 8 (W): HA 4.615 4.615 4.725 -0.110 RESID 8 (W): C 173.607 173.607 173.764 -0.157 RESID 8 (W): CA 56.060 56.060 56.893 -0.833 RESID 8 (W): CB 31.013 31.013 30.488 0.525 RESID 8 (W): H 7.437 7.437 7.825 -0.388 RESID 9 (F): N 120.978 120.978 123.959 -2.981 RESID 9 (F): HA 4.232 4.232 4.959 -0.727 RESID 9 (F): C 172.478 172.478 175.556 -3.078 RESID 9 (F): CA 59.188 59.188 56.822 2.366 RESID 9 (F): CB 42.218 42.218 38.115 4.103 RESID 9 (F): H 9.254 9.254 9.685 -0.431 RESID 10 (N): N 127.135 127.135 121.100 6.035 RESID 10 (N): HA 4.813 4.813 4.118 0.695 RESID 10 (N): C 174.155 174.155 176.348 -2.193 RESID 10 (N): CA 51.532 51.532 52.916 -1.383 RESID 10 (N): CB 39.340 39.340 38.446 0.894 RESID 10 (N): H 8.220 8.220 8.799 -0.579 RESID 11 (A): N 128.688 128.688 125.783 2.905 RESID 11 (A): HA 4.059 4.059 3.902 0.157 RESID 11 (A): C 178.815 178.815 178.304 0.511 RESID 11 (A): CA 54.572 54.572 54.615 -0.044 RESID 11 (A): CB 18.704 18.704 18.109 0.595 RESID 11 (A): H 9.043 9.043 7.829 1.214 RESID 12 (E): N 117.999 117.999 118.327 -0.328 RESID 12 (E): HA 4.033 4.033 4.074 -0.041 RESID 12 (E): C 178.348 178.348 177.764 0.584 RESID 12 (E): CA 59.047 59.047 58.410 0.637 RESID 12 (E): CB 29.281 29.281 29.529 -0.248 RESID 12 (E): H 8.121 8.121 7.865 0.256 RESID 13 (K): N 116.143 116.143 114.920 1.223 RESID 13 (K): HA 4.236 4.236 4.588 -0.352 RESID 13 (K): C 177.411 177.411 176.747 0.664 RESID 13 (K): CA 56.407 56.407 56.078 0.329 RESID 13 (K): CB 33.883 33.883 34.422 -0.539 RESID 13 (K): H 7.562 7.562 8.237 -0.675 RESID 14 (G): N 107.674 107.674 109.723 -2.049 RESID 14 (G): C 172.411 172.411 173.055 -0.644 RESID 14 (G): CA 46.460 46.460 45.516 0.944 RESID 14 (G): H 8.178 8.178 8.056 0.122 RESID 15 (F): N 112.634 112.634 116.970 -4.336 RESID 15 (F): HA 5.044 5.044 4.791 0.253 RESID 15 (F): C 171.846 171.846 173.894 -2.048 RESID 15 (F): CA 55.320 55.320 57.608 -2.288 RESID 15 (F): CB 41.882 41.882 42.443 -0.561 RESID 15 (F): H 6.655 6.655 7.626 -0.971 RESID 16 (G): N 105.546 105.546 107.702 -2.156 RESID 16 (G): C 170.465 170.465 172.256 -1.791 RESID 16 (G): CA 45.210 45.210 43.214 1.996 RESID 16 (G): H 8.018 8.018 8.334 -0.316 RESID 17 (F): N 114.706 114.706 123.044 -8.338 RESID 17 (F): HA 5.169 5.169 5.425 -0.256 RESID 17 (F): C 174.567 174.567 174.904 -0.337 RESID 17 (F): CA 56.740 56.740 56.432 0.308 RESID 17 (F): CB 45.922 45.922 43.245 2.677 RESID 17 (F): H 7.746 7.746 8.927 -1.181 RESID 18 (I): N 122.670 122.670 121.975 0.695 RESID 18 (I): HA 4.135 4.135 4.617 -0.482 RESID 18 (I): C 174.418 174.418 174.285 0.133 RESID 18 (I): CA 59.917 59.917 59.952 -0.035 RESID 18 (I): CB 41.519 41.519 41.830 -0.311 RESID 18 (I): H 9.414 9.414 8.429 0.985 RESID 19 (E): N 126.801 126.801 126.606 0.195 RESID 19 (E): HA 4.930 4.930 4.930 -0.000 RESID 19 (E): C 175.136 175.136 175.317 -0.181 RESID 19 (E): CA 55.031 55.031 55.113 -0.082 RESID 19 (E): CB 32.398 32.398 31.760 0.638 RESID 19 (E): H 9.271 9.271 9.027 0.244 RESID 20 (R): N 123.599 123.599 125.743 -2.144 RESID 20 (R): HA 4.169 4.169 4.770 -0.601 RESID 20 (R): C 176.313 176.313 178.033 -1.720 RESID 20 (R): CA 55.071 55.071 54.853 0.218 RESID 20 (R): CB 33.049 33.049 33.627 -0.578 RESID 20 (R): H 9.427 9.427 8.857 0.570 RESID 21 (E): N 121.362 121.362 120.649 0.713 RESID 21 (E): HA 4.123 4.123 4.039 0.084 RESID 21 (E): C 177.242 177.242 177.260 -0.018 RESID 21 (E): CA 58.758 58.758 59.614 -0.856 RESID 21 (E): CB 29.867 29.867 28.865 1.002 RESID 21 (E): H 9.065 9.065 8.945 0.120 RESID 22 (N): N 115.125 115.125 114.263 0.862 RESID 22 (N): HA 4.757 4.757 4.729 0.028 RESID 22 (N): C 174.890 174.890 175.700 -0.810 RESID 22 (N): CA 53.260 53.260 53.144 0.116 RESID 22 (N): CB 39.030 39.030 38.605 0.425 RESID 22 (N): H 8.280 8.280 7.936 0.344 RESID 23 (G): N 107.628 107.628 110.354 -2.726 RESID 23 (G): C 173.040 173.040 172.575 0.465 RESID 23 (G): CA 44.629 44.629 44.731 -0.102 RESID 23 (G): H 7.875 7.875 7.977 -0.102 RESID 24 (D): N 119.673 119.673 120.706 -1.033 RESID 24 (D): HA 4.626 4.626 4.906 -0.280 RESID 24 (D): C 175.861 175.861 174.951 0.910 RESID 24 (D): CA 54.066 54.066 52.817 1.249 RESID 24 (D): CB 41.687 41.687 39.214 2.473 RESID 24 (D): H 8.388 8.388 8.654 -0.266 RESID 25 (D): N 120.475 120.475 117.368 3.107 RESID 25 (D): HA 5.033 5.033 4.714 0.319 RESID 25 (D): C 176.182 176.182 175.769 0.413 RESID 25 (D): CA 54.860 54.860 52.891 1.969 RESID 25 (D): CB 42.299 42.299 40.877 1.422 RESID 25 (D): H 8.615 8.615 7.745 0.870 RESID 26 (V): N 120.104 120.104 120.951 -0.847 RESID 26 (V): HA 4.342 4.342 4.145 0.197 RESID 26 (V): C 174.564 174.564 174.614 -0.050 RESID 26 (V): CA 60.578 60.578 61.894 -1.316 RESID 26 (V): CB 34.855 34.855 30.595 4.260 RESID 26 (V): H 9.290 9.290 7.556 1.734 RESID 27 (F): N 130.351 130.351 128.420 1.931 RESID 27 (F): HA 3.737 3.737 4.051 -0.314 RESID 27 (F): C 172.750 172.750 175.186 -2.436 RESID 27 (F): CA 58.906 58.906 57.526 1.380 RESID 27 (F): CB 40.230 40.230 38.223 2.007 RESID 27 (F): H 8.356 8.356 9.020 -0.664 RESID 28 (V): N 124.583 124.583 124.697 -0.114 RESID 28 (V): HA 4.406 4.406 3.947 0.459 RESID 28 (V): C 170.415 170.415 175.329 -4.914 RESID 28 (V): CA 57.733 57.733 61.797 -4.064 RESID 28 (V): CB 34.375 34.375 31.918 2.457 RESID 28 (V): H 7.738 7.738 8.570 -0.832 RESID 29 (H): N 127.671 127.671 127.034 0.637 RESID 29 (H): HA 4.762 4.762 4.836 -0.074 RESID 29 (H): C 177.292 177.292 176.963 0.329 RESID 29 (H): CA 55.860 55.860 55.325 0.535 RESID 29 (H): CB 33.550 33.550 31.924 1.626 RESID 29 (H): H 8.644 8.644 7.957 0.687 RESID 30 (F): N 123.263 123.263 119.693 3.570 RESID 30 (F): HA 4.031 4.031 4.625 -0.594 RESID 30 (F): C 176.013 176.013 176.637 -0.624 RESID 30 (F): CA 59.970 59.970 59.752 0.218 RESID 30 (F): CB 37.320 37.320 38.675 -1.355 RESID 30 (F): H 8.293 8.293 8.528 -0.235 RESID 31 (S): N 117.100 117.100 113.984 3.116 RESID 31 (S): HA 3.864 3.864 4.317 -0.453 RESID 31 (S): C 175.135 175.135 175.258 -0.123 RESID 31 (S): CA 59.831 59.831 59.336 0.495 RESID 31 (S): CB 62.609 62.609 62.995 -0.385 RESID 31 (S): H 7.604 7.604 7.804 -0.200 RESID 32 (A): N 124.110 124.110 124.366 -0.256 RESID 32 (A): HA 4.473 4.473 4.488 -0.015 RESID 32 (A): C 177.521 177.521 177.680 -0.159 RESID 32 (A): CA 52.214 52.214 53.328 -1.115 RESID 32 (A): CB 20.954 20.954 19.227 1.727 RESID 32 (A): H 8.034 8.034 7.562 0.472 RESID 33 (I): N 119.895 119.895 121.057 -1.162 RESID 33 (I): HA 3.870 3.870 3.915 -0.045 RESID 33 (I): C 175.648 175.648 175.545 0.103 RESID 33 (I): CA 62.335 62.335 62.189 0.146 RESID 33 (I): CB 37.897 37.897 38.088 -0.191 RESID 33 (I): H 7.420 7.420 7.606 -0.186 RESID 34 (Q): N 127.419 127.419 127.631 -0.212 RESID 34 (Q): HA 4.329 4.329 4.426 -0.097 RESID 34 (Q): C 176.188 176.188 176.061 0.127 RESID 34 (Q): CA 55.470 55.470 54.912 0.558 RESID 34 (Q): CB 29.679 29.679 29.805 -0.126 RESID 34 (Q): H 8.756 8.756 8.305 0.451 RESID 35 (G): N 110.056 110.056 110.434 -0.378 RESID 35 (G): C 173.464 173.464 173.525 -0.061 RESID 35 (G): CA 44.582 44.582 44.928 -0.346 RESID 35 (G): H 8.413 8.413 8.706 -0.293 RESID 36 (D): N 119.951 119.951 124.649 -4.698 RESID 36 (D): HA 4.760 4.760 4.730 0.030 RESID 36 (D): C 176.683 176.683 176.658 0.025 RESID 36 (D): CA 53.892 53.892 54.856 -0.964 RESID 36 (D): CB 41.969 41.969 42.401 -0.432 RESID 36 (D): H 8.318 8.318 8.085 0.233 RESID 37 (G): N 108.637 108.637 107.582 1.055 RESID 37 (G): C 173.823 173.823 173.092 0.731 RESID 37 (G): CA 44.777 44.777 45.273 -0.496 RESID 37 (G): H 8.328 8.328 8.282 0.046 RESID 38 (F): N 120.574 120.574 121.123 -0.549 RESID 38 (F): HA 4.437 4.437 4.827 -0.390 RESID 38 (F): C 176.130 176.130 175.877 0.253 RESID 38 (F): CA 57.899 57.899 56.300 1.599 RESID 38 (F): CB 38.978 38.978 40.424 -1.446 RESID 38 (F): H 8.159 8.159 7.873 0.286 RESID 39 (K): N 125.210 125.210 124.052 1.158 RESID 39 (K): HA 4.219 4.219 4.271 -0.052 RESID 39 (K): C 174.139 174.139 175.517 -1.378 RESID 39 (K): CA 55.616 55.616 56.811 -1.195 RESID 39 (K): CB 32.390 32.390 32.823 -0.433 RESID 39 (K): H 8.281 8.281 8.663 -0.382 RESID 40 (S): N 113.646 113.646 114.702 -1.056 RESID 40 (S): HA 3.924 3.924 4.223 -0.299 RESID 40 (S): C 171.892 171.892 173.453 -1.561 RESID 40 (S): CA 56.418 56.418 57.020 -0.602 RESID 40 (S): CB 64.238 64.238 65.774 -1.536 RESID 40 (S): H 7.550 7.550 7.880 -0.330 RESID 41 (L): N 119.035 119.035 122.019 -2.984 RESID 41 (L): HA 4.387 4.387 4.462 -0.075 RESID 41 (L): C 174.127 174.127 175.966 -1.839 RESID 41 (L): CA 52.783 52.783 53.769 -0.986 RESID 41 (L): CB 45.968 45.968 43.745 2.224 RESID 41 (L): H 5.975 5.975 7.887 -1.912 RESID 42 (D): N 119.827 119.827 121.676 -1.849 RESID 42 (D): HA 4.833 4.833 4.564 0.269 RESID 42 (D): C 175.645 175.645 175.633 0.012 RESID 42 (D): CA 52.608 52.608 53.145 -0.537 RESID 42 (D): CB 42.801 42.801 42.362 0.439 RESID 42 (D): H 8.264 8.264 8.385 -0.121 RESID 43 (E): N 120.722 120.722 125.899 -5.177 RESID 43 (E): HA 3.546 3.546 4.131 -0.585 RESID 43 (E): C 177.348 177.348 177.229 0.119 RESID 43 (E): CA 58.276 58.276 56.416 1.860 RESID 43 (E): CB 29.379 29.379 28.580 0.799 RESID 43 (E): H 8.676 8.676 8.646 0.030 RESID 44 (G): N 113.780 113.780 113.601 0.179 RESID 44 (G): C 173.863 173.863 173.856 0.007 RESID 44 (G): CA 44.865 44.865 44.793 0.072 RESID 44 (G): H 9.052 9.052 8.823 0.229 RESID 45 (Q): N 120.501 120.501 118.975 1.526 RESID 45 (Q): HA 4.161 4.161 4.488 -0.327 RESID 45 (Q): C 175.485 175.485 174.411 1.074 RESID 45 (Q): CA 55.902 55.902 54.621 1.281 RESID 45 (Q): CB 30.492 30.492 30.058 0.433 RESID 45 (Q): H 7.693 7.693 7.645 0.048 RESID 46 (A): N 130.602 130.602 124.851 5.751 RESID 46 (A): HA 4.979 4.979 5.230 -0.251 RESID 46 (A): C 178.200 178.200 176.231 1.969 RESID 46 (A): CA 52.299 52.299 50.928 1.371 RESID 46 (A): CB 18.947 18.947 20.111 -1.165 RESID 46 (A): H 8.924 8.924 8.502 0.422 RESID 47 (V): N 115.106 115.106 117.432 -2.326 RESID 47 (V): HA 5.420 5.420 4.834 0.586 RESID 47 (V): C 175.545 175.545 174.565 0.980 RESID 47 (V): CA 58.798 58.798 60.211 -1.413 RESID 47 (V): CB 37.068 37.068 35.516 1.552 RESID 47 (V): H 8.705 8.705 9.099 -0.394 RESID 48 (T): N 112.990 112.990 119.667 -6.677 RESID 48 (T): HA 5.432 5.432 4.651 0.781 RESID 48 (T): C 173.871 173.871 173.862 0.009 RESID 48 (T): CA 59.986 59.986 62.262 -2.276 RESID 48 (T): CB 71.181 71.181 70.069 1.112 RESID 48 (T): H 9.050 9.050 8.541 0.509 RESID 49 (F): N 115.845 115.845 118.913 -3.068 RESID 49 (F): HA 5.027 5.027 5.526 -0.499 RESID 49 (F): C 171.959 171.959 173.479 -1.520 RESID 49 (F): CA 56.433 56.433 56.086 0.347 RESID 49 (F): CB 39.766 39.766 42.306 -2.540 RESID 49 (F): H 8.148 8.148 8.099 0.049 RESID 50 (D): N 118.155 118.155 121.432 -3.277 RESID 50 (D): HA 5.211 5.211 4.863 0.348 RESID 50 (D): C 175.646 175.646 175.046 0.600 RESID 50 (D): CA 52.596 52.596 53.120 -0.524 RESID 50 (D): CB 43.925 43.925 42.191 1.734 RESID 50 (D): H 8.865 8.865 8.583 0.282 RESID 51 (V): N 120.517 120.517 126.407 -5.890 RESID 51 (V): HA 4.779 4.779 4.880 -0.101 RESID 51 (V): C 175.099 175.099 175.247 -0.148 RESID 51 (V): CA 61.697 61.697 61.590 0.107 RESID 51 (V): CB 33.946 33.946 33.077 0.869 RESID 51 (V): H 8.723 8.723 8.507 0.216 RESID 52 (E): N 127.198 127.198 128.710 -1.512 RESID 52 (E): HA 4.735 4.735 4.764 -0.029 RESID 52 (E): C 175.139 175.139 174.902 0.237 RESID 52 (E): CA 53.902 53.902 55.339 -1.437 RESID 52 (E): CB 32.655 32.655 33.823 -1.168 RESID 52 (E): H 9.129 9.129 9.208 -0.079 RESID 53 (E): N 123.170 123.170 124.677 -1.507 RESID 53 (E): HA 4.328 4.328 4.573 -0.245 RESID 53 (E): C 176.524 176.524 176.337 0.187 RESID 53 (E): CA 56.380 56.380 55.382 0.998 RESID 53 (E): CB 29.500 29.500 30.774 -1.274 RESID 53 (E): H 8.726 8.726 8.739 -0.013 RESID 54 (G): N 112.491 112.491 111.644 0.847 RESID 54 (G): C 174.781 174.781 174.561 0.220 RESID 54 (G): CA 44.306 44.306 44.600 -0.294 RESID 54 (G): H 7.941 7.941 8.330 -0.389 RESID 55 (Q): N 122.070 122.070 118.711 3.359 RESID 55 (Q): HA 4.412 4.412 4.339 0.073 RESID 55 (Q): C 175.828 175.828 176.052 -0.224 RESID 55 (Q): CA 56.220 56.220 56.197 0.023 RESID 55 (Q): CB 30.320 30.320 28.638 1.682 RESID 55 (Q): H 8.370 8.370 8.274 0.096 RESID 56 (R): N 116.689 116.689 119.122 -2.433 RESID 56 (R): HA 4.328 4.328 4.477 -0.149 RESID 56 (R): C 175.537 175.537 176.318 -0.781 RESID 56 (R): CA 55.414 55.414 55.056 0.358 RESID 56 (R): CB 29.717 29.717 31.069 -1.352 RESID 56 (R): H 8.518 8.518 7.636 0.882 RESID 57 (G): N 108.606 108.606 107.841 0.765 RESID 57 (G): C 171.735 171.735 173.058 -1.323 RESID 57 (G): CA 44.524 44.524 43.916 0.608 RESID 57 (G): H 7.475 7.475 8.103 -0.628 RESID 58 (P): HA 4.777 4.777 4.455 0.322 RESID 58 (P): C 176.667 176.667 175.834 0.833 RESID 58 (P): CA 63.276 63.276 63.273 0.003 RESID 58 (P): CB 32.565 32.565 32.218 0.347 RESID 59 (Q): N 121.103 121.103 124.012 -2.909 RESID 59 (Q): HA 5.293 5.293 5.201 0.092 RESID 59 (Q): C 173.637 173.637 174.754 -1.117 RESID 59 (Q): CA 53.776 53.776 54.015 -0.239 RESID 59 (Q): CB 32.282 32.282 32.971 -0.689 RESID 59 (Q): H 9.155 9.155 9.131 0.024 RESID 60 (A): N 123.710 123.710 125.577 -1.867 RESID 60 (A): HA 4.925 4.925 4.971 -0.046 RESID 60 (A): C 176.239 176.239 175.221 1.018 RESID 60 (A): CA 51.002 51.002 50.497 0.505 RESID 60 (A): CB 20.531 20.531 20.003 0.528 RESID 60 (A): H 8.811 8.811 8.914 -0.103 RESID 61 (A): N 123.711 123.711 126.040 -2.329 RESID 61 (A): HA 4.693 4.693 4.813 -0.120 RESID 61 (A): C 175.918 175.918 176.104 -0.186 RESID 61 (A): CA 50.312 50.312 50.541 -0.229 RESID 61 (A): CB 23.027 23.027 22.438 0.589 RESID 61 (A): H 9.201 9.201 8.852 0.349 RESID 62 (N): N 118.664 118.664 118.131 0.533 RESID 62 (N): HA 4.247 4.247 4.451 -0.204 RESID 62 (N): C 173.741 173.741 173.595 0.146 RESID 62 (N): CA 53.826 53.826 53.984 -0.158 RESID 62 (N): CB 37.320 37.320 37.592 -0.272 RESID 62 (N): H 9.337 9.337 8.904 0.433 RESID 63 (V): N 117.105 117.105 122.523 -5.418 RESID 63 (V): HA 4.456 4.456 4.812 -0.356 RESID 63 (V): C 175.457 175.457 175.116 0.341 RESID 63 (V): CA 62.869 62.869 60.760 2.109 RESID 63 (V): CB 31.536 31.536 33.510 -1.974 RESID 63 (V): H 8.090 8.090 8.257 -0.167 RESID 64 (Q): N 126.653 126.653 129.106 -2.453 RESID 64 (Q): HA 4.790 4.790 4.519 0.271 RESID 64 (Q): C 175.304 175.304 174.866 0.438 RESID 64 (Q): CA 53.742 53.742 55.280 -1.538 RESID 64 (Q): CB 32.370 32.370 31.189 1.181 RESID 64 (Q): H 9.052 9.052 8.872 0.180 RESID 65 (K): N 122.351 122.351 123.203 -0.852 RESID 65 (K): HA 4.273 4.273 4.395 -0.122 RESID 65 (K): C 175.514 175.514 175.841 -0.327 RESID 65 (K): CA 57.989 57.989 56.270 1.719 RESID 65 (K): CB 32.708 32.708 33.447 -0.739 RESID 65 (K): H 8.628 8.628 8.547 0.081 N HA C CA CB H RESID 3 (Q): -3.458 0.599 0.942 -0.834 0.576 0.884 RESID 4 (G): -1.251 ----- -0.136 0.614 ----- -0.555 RESID 5 (T): -2.701 0.213 -0.642 -1.821 1.096 -0.252 RESID 6 (V): -2.720 -0.235 -0.031 0.307 0.300 -0.234 RESID 7 (K): 5.019 -0.022 -0.166 0.141 0.989 0.470 RESID 8 (W): -6.070 -0.110 -0.157 -0.833 0.525 -0.388 RESID 9 (F): -2.981 -0.727 -3.078 2.366 4.103 -0.431 RESID 10 (N): 6.035 0.695 -2.193 -1.383 0.894 -0.579 RESID 11 (A): 2.905 0.157 0.511 -0.044 0.595 1.214 RESID 12 (E): -0.328 -0.041 0.584 0.637 -0.248 0.256 RESID 13 (K): 1.223 -0.352 0.664 0.329 -0.539 -0.675 RESID 14 (G): -2.049 ----- -0.644 0.944 ----- 0.122 RESID 15 (F): -4.336 0.253 -2.048 -2.288 -0.561 -0.971 RESID 16 (G): -2.156 ----- -1.791 1.996 ----- -0.316 RESID 17 (F): -8.338 -0.256 -0.337 0.308 2.677 -1.181 RESID 18 (I): 0.695 -0.482 0.133 -0.035 -0.311 0.985 RESID 19 (E): 0.195 -0.000 -0.181 -0.082 0.638 0.244 RESID 20 (R): -2.144 -0.601 -1.720 0.218 -0.578 0.570 RESID 21 (E): 0.713 0.084 -0.018 -0.856 1.002 0.120 RESID 22 (N): 0.862 0.028 -0.810 0.116 0.425 0.344 RESID 23 (G): -2.726 ----- 0.465 -0.102 ----- -0.102 RESID 24 (D): -1.033 -0.280 0.910 1.249 2.473 -0.266 RESID 25 (D): 3.107 0.319 0.413 1.969 1.422 0.870 RESID 26 (V): -0.847 0.197 -0.050 -1.316 4.260 1.734 RESID 27 (F): 1.931 -0.314 -2.436 1.380 2.007 -0.664 RESID 28 (V): -0.114 0.459 -4.914 -4.064 2.457 -0.832 RESID 29 (H): 0.637 -0.074 0.329 0.535 1.626 0.687 RESID 30 (F): 3.570 -0.594 -0.624 0.218 -1.355 -0.235 RESID 31 (S): 3.116 -0.453 -0.123 0.495 -0.385 -0.200 RESID 32 (A): -0.256 -0.015 -0.159 -1.115 1.727 0.472 RESID 33 (I): -1.162 -0.045 0.103 0.146 -0.191 -0.186 RESID 34 (Q): -0.212 -0.097 0.127 0.558 -0.126 0.451 RESID 35 (G): -0.378 ----- -0.061 -0.346 ----- -0.293 RESID 36 (D): -4.698 0.030 0.025 -0.964 -0.432 0.233 RESID 37 (G): 1.055 ----- 0.731 -0.496 ----- 0.046 RESID 38 (F): -0.549 -0.390 0.253 1.599 -1.446 0.286 RESID 39 (K): 1.158 -0.052 -1.378 -1.195 -0.433 -0.382 RESID 40 (S): -1.056 -0.299 -1.561 -0.602 -1.536 -0.330 RESID 41 (L): -2.984 -0.075 -1.839 -0.986 2.224 -1.912 RESID 42 (D): -1.849 0.269 0.012 -0.537 0.439 -0.121 RESID 43 (E): -5.177 -0.585 0.119 1.860 0.799 0.030 RESID 44 (G): 0.179 ----- 0.007 0.072 ----- 0.229 RESID 45 (Q): 1.526 -0.327 1.074 1.281 0.433 0.048 RESID 46 (A): 5.751 -0.251 1.969 1.371 -1.165 0.422 RESID 47 (V): -2.326 0.586 0.980 -1.413 1.552 -0.394 RESID 48 (T): -6.677 0.781 0.009 -2.276 1.112 0.509 RESID 49 (F): -3.068 -0.499 -1.520 0.347 -2.540 0.049 RESID 50 (D): -3.277 0.348 0.600 -0.524 1.734 0.282 RESID 51 (V): -5.890 -0.101 -0.148 0.107 0.869 0.216 RESID 52 (E): -1.512 -0.029 0.237 -1.437 -1.168 -0.079 RESID 53 (E): -1.507 -0.245 0.187 0.998 -1.274 -0.013 RESID 54 (G): 0.847 ----- 0.220 -0.294 ----- -0.389 RESID 55 (Q): 3.359 0.073 -0.224 0.023 1.682 0.096 RESID 56 (R): -2.433 -0.149 -0.781 0.358 -1.352 0.882 RESID 57 (G): 0.765 ----- -1.323 0.608 ----- -0.628 RESID 58 (P): ----- 0.322 0.833 0.003 0.347 ----- RESID 59 (Q): -2.909 0.092 -1.117 -0.239 -0.689 0.024 RESID 60 (A): -1.867 -0.046 1.018 0.505 0.528 -0.103 RESID 61 (A): -2.329 -0.120 -0.186 -0.229 0.589 0.349 RESID 62 (N): 0.533 -0.204 0.146 -0.158 -0.272 0.433 RESID 63 (V): -5.418 -0.356 0.341 2.109 -1.974 -0.167 RESID 64 (Q): -2.453 0.271 0.438 -1.538 1.181 0.180 RESID 65 (K): -0.852 -0.122 -0.327 1.719 -0.739 0.081 DATA CS_STAT_INFO N RMS: 3.054 ppm Count: 62 Average Difference: 0.950 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 73 Average Difference: -0.033 +/- 0.362 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 64 Average Difference: 0.299 +/- 1.113 ppm DATA CS_STAT_INFO CA RMS: 1.177 ppm Count: 63 Average Difference: 0.008 +/- 1.186 ppm DATA CS_STAT_INFO CB RMS: 1.503 ppm Count: 55 Average Difference: -0.382 +/- 1.467 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 62 Average Difference: -0.015 +/- 0.582 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.488 -0.104 RESID 2 (E): C 174.000 174.000 174.625 -0.625 RESID 2 (E): CB 26.750 26.750 30.598 -3.848 RESID 3 (Q): N 116.986 116.986 124.837 -7.851 RESID 3 (Q): HA 5.164 5.164 4.770 0.394 RESID 3 (Q): C 175.957 175.957 175.112 0.845 RESID 3 (Q): CA 54.114 54.114 54.538 -0.424 RESID 3 (Q): CB 31.857 31.857 31.250 0.607 RESID 3 (Q): H 8.207 8.207 8.661 -0.454 RESID 4 (G): N 108.379 108.379 112.072 -3.693 RESID 4 (G): C 172.211 172.211 172.362 -0.151 RESID 4 (G): CA 45.669 45.669 45.219 0.449 RESID 4 (G): H 8.672 8.672 8.883 -0.211 RESID 5 (T): N 114.215 114.215 119.152 -4.937 RESID 5 (T): HA 5.236 5.236 4.954 0.282 RESID 5 (T): C 174.086 174.086 174.615 -0.529 RESID 5 (T): CA 59.981 59.981 61.585 -1.604 RESID 5 (T): CB 71.675 71.675 70.567 1.108 RESID 5 (T): H 8.544 8.544 8.901 -0.357 RESID 6 (V): N 125.567 125.567 128.789 -3.222 RESID 6 (V): HA 3.553 3.553 3.792 -0.239 RESID 6 (V): C 175.510 175.510 175.475 0.035 RESID 6 (V): CA 64.827 64.827 64.220 0.607 RESID 6 (V): CB 31.691 31.691 31.207 0.484 RESID 6 (V): H 8.859 8.859 8.970 -0.111 RESID 7 (K): N 135.119 135.119 130.107 5.012 RESID 7 (K): HA 4.285 4.285 4.404 -0.119 RESID 7 (K): C 176.029 176.029 176.322 -0.293 RESID 7 (K): CA 58.549 58.549 58.535 0.014 RESID 7 (K): CB 34.865 34.865 34.462 0.403 RESID 7 (K): H 9.279 9.279 8.753 0.526 RESID 8 (W): N 111.492 111.492 117.357 -5.865 RESID 8 (W): HA 4.615 4.615 4.882 -0.267 RESID 8 (W): C 173.607 173.607 173.595 0.012 RESID 8 (W): CA 56.060 56.060 56.928 -0.868 RESID 8 (W): CB 31.013 31.013 33.025 -2.012 RESID 8 (W): H 7.437 7.437 7.963 -0.526 RESID 9 (F): N 120.978 120.978 118.258 2.720 RESID 9 (F): HA 4.232 4.232 5.112 -0.880 RESID 9 (F): C 172.478 172.478 174.157 -1.679 RESID 9 (F): CA 59.188 59.188 55.617 3.571 RESID 9 (F): CB 42.218 42.218 39.076 3.142 RESID 9 (F): H 9.254 9.254 7.243 2.011 RESID 10 (N): N 127.135 127.135 121.250 5.885 RESID 10 (N): HA 4.813 4.813 4.763 0.050 RESID 10 (N): C 174.155 174.155 175.852 -1.697 RESID 10 (N): CA 51.532 51.532 52.709 -1.177 RESID 10 (N): CB 39.340 39.340 37.423 1.917 RESID 10 (N): H 8.220 8.220 8.521 -0.301 RESID 11 (A): N 128.688 128.688 126.894 1.794 RESID 11 (A): HA 4.059 4.059 4.064 -0.005 RESID 11 (A): C 178.815 178.815 178.441 0.374 RESID 11 (A): CA 54.572 54.572 54.861 -0.289 RESID 11 (A): CB 18.704 18.704 18.434 0.270 RESID 11 (A): H 9.043 9.043 8.077 0.966 RESID 12 (E): N 117.999 117.999 117.569 0.430 RESID 12 (E): HA 4.033 4.033 4.123 -0.090 RESID 12 (E): C 178.348 178.348 177.989 0.359 RESID 12 (E): CA 59.047 59.047 58.508 0.539 RESID 12 (E): CB 29.281 29.281 29.464 -0.183 RESID 12 (E): H 8.121 8.121 8.415 -0.294 RESID 13 (K): N 116.143 116.143 116.441 -0.298 RESID 13 (K): HA 4.236 4.236 4.420 -0.184 RESID 13 (K): C 177.411 177.411 176.888 0.523 RESID 13 (K): CA 56.407 56.407 56.179 0.228 RESID 13 (K): CB 33.883 33.883 33.791 0.092 RESID 13 (K): H 7.562 7.562 7.597 -0.035 RESID 14 (G): N 107.674 107.674 108.568 -0.894 RESID 14 (G): C 172.411 172.411 173.204 -0.793 RESID 14 (G): CA 46.460 46.460 45.469 0.991 RESID 14 (G): H 8.178 8.178 8.225 -0.047 RESID 15 (F): N 112.634 112.634 117.372 -4.738 RESID 15 (F): HA 5.044 5.044 4.643 0.401 RESID 15 (F): C 171.846 171.846 174.337 -2.491 RESID 15 (F): CA 55.320 55.320 57.033 -1.713 RESID 15 (F): CB 41.882 41.882 42.173 -0.291 RESID 15 (F): H 6.655 6.655 7.537 -0.882 RESID 16 (G): N 105.546 105.546 107.026 -1.480 RESID 16 (G): C 170.465 170.465 172.384 -1.919 RESID 16 (G): CA 45.210 45.210 43.630 1.579 RESID 16 (G): H 8.018 8.018 8.477 -0.459 RESID 17 (F): N 114.706 114.706 125.502 -10.796 RESID 17 (F): HA 5.169 5.169 5.012 0.157 RESID 17 (F): C 174.567 174.567 173.507 1.060 RESID 17 (F): CA 56.740 56.740 56.182 0.558 RESID 17 (F): CB 45.922 45.922 42.636 3.286 RESID 17 (F): H 7.746 7.746 9.221 -1.475 RESID 18 (I): N 122.670 122.670 125.967 -3.297 RESID 18 (I): HA 4.135 4.135 4.511 -0.376 RESID 18 (I): C 174.418 174.418 173.302 1.116 RESID 18 (I): CA 59.917 59.917 59.742 0.175 RESID 18 (I): CB 41.519 41.519 42.156 -0.637 RESID 18 (I): H 9.414 9.414 8.241 1.173 RESID 19 (E): N 126.801 126.801 125.121 1.680 RESID 19 (E): HA 4.930 4.930 4.517 0.413 RESID 19 (E): C 175.136 175.136 174.816 0.320 RESID 19 (E): CA 55.031 55.031 54.687 0.344 RESID 19 (E): CB 32.398 32.398 32.881 -0.483 RESID 19 (E): H 9.271 9.271 8.928 0.343 RESID 20 (R): N 123.599 123.599 123.528 0.071 RESID 20 (R): HA 4.169 4.169 4.704 -0.535 RESID 20 (R): C 176.313 176.313 177.604 -1.291 RESID 20 (R): CA 55.071 55.071 55.155 -0.084 RESID 20 (R): CB 33.049 33.049 34.005 -0.956 RESID 20 (R): H 9.427 9.427 8.222 1.205 RESID 21 (E): N 121.362 121.362 120.996 0.366 RESID 21 (E): HA 4.123 4.123 4.222 -0.099 RESID 21 (E): C 177.242 177.242 177.428 -0.186 RESID 21 (E): CA 58.758 58.758 58.918 -0.160 RESID 21 (E): CB 29.867 29.867 28.990 0.877 RESID 21 (E): H 9.065 9.065 8.897 0.168 RESID 22 (N): N 115.125 115.125 117.220 -2.095 RESID 22 (N): HA 4.757 4.757 4.785 -0.028 RESID 22 (N): C 174.890 174.890 175.193 -0.303 RESID 22 (N): CA 53.260 53.260 53.189 0.071 RESID 22 (N): CB 39.030 39.030 38.673 0.357 RESID 22 (N): H 8.280 8.280 8.172 0.108 RESID 23 (G): N 107.628 107.628 108.427 -0.799 RESID 23 (G): C 173.040 173.040 171.876 1.164 RESID 23 (G): CA 44.629 44.629 44.597 0.032 RESID 23 (G): H 7.875 7.875 7.364 0.511 RESID 24 (D): N 119.673 119.673 119.757 -0.084 RESID 24 (D): HA 4.626 4.626 4.609 0.017 RESID 24 (D): C 175.861 175.861 174.376 1.485 RESID 24 (D): CA 54.066 54.066 52.822 1.244 RESID 24 (D): CB 41.687 41.687 42.323 -0.636 RESID 24 (D): H 8.388 8.388 8.393 -0.005 RESID 25 (D): N 120.475 120.475 122.293 -1.818 RESID 25 (D): HA 5.033 5.033 4.824 0.209 RESID 25 (D): C 176.182 176.182 174.544 1.638 RESID 25 (D): CA 54.860 54.860 54.129 0.731 RESID 25 (D): CB 42.299 42.299 42.202 0.097 RESID 25 (D): H 8.615 8.615 8.121 0.494 RESID 26 (V): N 120.104 120.104 121.167 -1.063 RESID 26 (V): HA 4.342 4.342 4.328 0.014 RESID 26 (V): C 174.564 174.564 174.406 0.158 RESID 26 (V): CA 60.578 60.578 61.624 -1.046 RESID 26 (V): CB 34.855 34.855 30.742 4.113 RESID 26 (V): H 9.290 9.290 7.213 2.077 RESID 27 (F): N 130.351 130.351 127.881 2.470 RESID 27 (F): HA 3.737 3.737 5.314 -1.577 RESID 27 (F): C 172.750 172.750 175.388 -2.638 RESID 27 (F): CA 58.906 58.906 56.560 2.346 RESID 27 (F): CB 40.230 40.230 40.572 -0.342 RESID 27 (F): H 8.356 8.356 8.357 -0.001 RESID 28 (V): N 124.583 124.583 123.802 0.781 RESID 28 (V): HA 4.406 4.406 4.316 0.091 RESID 28 (V): C 170.415 170.415 174.286 -3.871 RESID 28 (V): CA 57.733 57.733 60.073 -2.340 RESID 28 (V): CB 34.375 34.375 33.779 0.596 RESID 28 (V): H 7.738 7.738 8.598 -0.860 RESID 29 (H): N 127.671 127.671 126.796 0.875 RESID 29 (H): HA 4.762 4.762 4.792 -0.030 RESID 29 (H): C 177.292 177.292 177.013 0.279 RESID 29 (H): CA 55.860 55.860 55.192 0.668 RESID 29 (H): CB 33.550 33.550 32.167 1.383 RESID 29 (H): H 8.644 8.644 7.822 0.822 RESID 30 (F): N 123.263 123.263 122.538 0.725 RESID 30 (F): HA 4.031 4.031 4.383 -0.352 RESID 30 (F): C 176.013 176.013 178.109 -2.096 RESID 30 (F): CA 59.970 59.970 61.406 -1.436 RESID 30 (F): CB 37.320 37.320 38.920 -1.600 RESID 30 (F): H 8.293 8.293 9.016 -0.723 RESID 31 (S): N 117.100 117.100 113.880 3.220 RESID 31 (S): HA 3.864 3.864 4.414 -0.550 RESID 31 (S): C 175.135 175.135 174.933 0.202 RESID 31 (S): CA 59.831 59.831 59.205 0.626 RESID 31 (S): CB 62.609 62.609 62.610 -0.001 RESID 31 (S): H 7.604 7.604 8.618 -1.014 RESID 32 (A): N 124.110 124.110 123.048 1.062 RESID 32 (A): HA 4.473 4.473 4.531 -0.058 RESID 32 (A): C 177.521 177.521 176.712 0.809 RESID 32 (A): CA 52.214 52.214 52.018 0.196 RESID 32 (A): CB 20.954 20.954 19.999 0.955 RESID 32 (A): H 8.034 8.034 7.483 0.551 RESID 33 (I): N 119.895 119.895 119.477 0.418 RESID 33 (I): HA 3.870 3.870 4.113 -0.243 RESID 33 (I): C 175.648 175.648 176.034 -0.386 RESID 33 (I): CA 62.335 62.335 61.349 0.986 RESID 33 (I): CB 37.897 37.897 38.882 -0.985 RESID 33 (I): H 7.420 7.420 7.302 0.118 RESID 34 (Q): N 127.419 127.419 122.898 4.521 RESID 34 (Q): HA 4.329 4.329 4.302 0.027 RESID 34 (Q): C 176.188 176.188 175.415 0.773 RESID 34 (Q): CA 55.470 55.470 56.216 -0.746 RESID 34 (Q): CB 29.679 29.679 28.716 0.963 RESID 34 (Q): H 8.756 8.756 8.691 0.065 RESID 35 (G): N 110.056 110.056 108.944 1.112 RESID 35 (G): C 173.464 173.464 173.154 0.310 RESID 35 (G): CA 44.582 44.582 44.252 0.330 RESID 35 (G): H 8.413 8.413 7.770 0.643 RESID 36 (D): N 119.951 119.951 119.010 0.941 RESID 36 (D): HA 4.760 4.760 4.728 0.032 RESID 36 (D): C 176.683 176.683 177.802 -1.119 RESID 36 (D): CA 53.892 53.892 54.871 -0.979 RESID 36 (D): CB 41.969 41.969 42.020 -0.051 RESID 36 (D): H 8.318 8.318 8.570 -0.252 RESID 37 (G): N 108.637 108.637 107.729 0.908 RESID 37 (G): C 173.823 173.823 175.122 -1.299 RESID 37 (G): CA 44.777 44.777 45.706 -0.929 RESID 37 (G): H 8.328 8.328 8.129 0.199 RESID 38 (F): N 120.574 120.574 122.410 -1.836 RESID 38 (F): HA 4.437 4.437 4.617 -0.180 RESID 38 (F): C 176.130 176.130 175.105 1.025 RESID 38 (F): CA 57.899 57.899 57.128 0.771 RESID 38 (F): CB 38.978 38.978 38.465 0.513 RESID 38 (F): H 8.159 8.159 8.073 0.086 RESID 39 (K): N 125.210 125.210 122.278 2.932 RESID 39 (K): HA 4.219 4.219 4.564 -0.345 RESID 39 (K): C 174.139 174.139 175.298 -1.159 RESID 39 (K): CA 55.616 55.616 55.585 0.031 RESID 39 (K): CB 32.390 32.390 32.914 -0.524 RESID 39 (K): H 8.281 8.281 7.780 0.501 RESID 40 (S): N 113.646 113.646 114.771 -1.125 RESID 40 (S): HA 3.924 3.924 4.659 -0.735 RESID 40 (S): C 171.892 171.892 173.780 -1.888 RESID 40 (S): CA 56.418 56.418 57.663 -1.245 RESID 40 (S): CB 64.238 64.238 65.011 -0.773 RESID 40 (S): H 7.550 7.550 7.725 -0.175 RESID 41 (L): N 119.035 119.035 122.639 -3.604 RESID 41 (L): HA 4.387 4.387 4.557 -0.170 RESID 41 (L): C 174.127 174.127 175.775 -1.648 RESID 41 (L): CA 52.783 52.783 53.839 -1.056 RESID 41 (L): CB 45.968 45.968 44.159 1.809 RESID 41 (L): H 5.975 5.975 8.179 -2.204 RESID 42 (D): N 119.827 119.827 121.083 -1.256 RESID 42 (D): HA 4.833 4.833 4.602 0.231 RESID 42 (D): C 175.645 175.645 175.795 -0.150 RESID 42 (D): CA 52.608 52.608 53.473 -0.865 RESID 42 (D): CB 42.801 42.801 42.489 0.312 RESID 42 (D): H 8.264 8.264 8.474 -0.210 RESID 43 (E): N 120.722 120.722 125.796 -5.074 RESID 43 (E): HA 3.546 3.546 4.064 -0.518 RESID 43 (E): C 177.348 177.348 177.099 0.249 RESID 43 (E): CA 58.276 58.276 57.908 0.368 RESID 43 (E): CB 29.379 29.379 28.994 0.385 RESID 43 (E): H 8.676 8.676 8.892 -0.216 RESID 44 (G): N 113.780 113.780 114.331 -0.551 RESID 44 (G): C 173.863 173.863 173.957 -0.094 RESID 44 (G): CA 44.865 44.865 44.831 0.034 RESID 44 (G): H 9.052 9.052 9.121 -0.069 RESID 45 (Q): N 120.501 120.501 118.928 1.573 RESID 45 (Q): HA 4.161 4.161 4.496 -0.335 RESID 45 (Q): C 175.485 175.485 174.464 1.021 RESID 45 (Q): CA 55.902 55.902 54.954 0.948 RESID 45 (Q): CB 30.492 30.492 30.015 0.477 RESID 45 (Q): H 7.693 7.693 7.720 -0.027 RESID 46 (A): N 130.602 130.602 124.589 6.013 RESID 46 (A): HA 4.979 4.979 5.195 -0.216 RESID 46 (A): C 178.200 178.200 176.628 1.572 RESID 46 (A): CA 52.299 52.299 50.616 1.683 RESID 46 (A): CB 18.947 18.947 20.274 -1.327 RESID 46 (A): H 8.924 8.924 8.468 0.456 RESID 47 (V): N 115.106 115.106 115.904 -0.798 RESID 47 (V): HA 5.420 5.420 4.769 0.651 RESID 47 (V): C 175.545 175.545 174.599 0.946 RESID 47 (V): CA 58.798 58.798 59.694 -0.896 RESID 47 (V): CB 37.068 37.068 35.577 1.491 RESID 47 (V): H 8.705 8.705 9.188 -0.483 RESID 48 (T): N 112.990 112.990 117.001 -4.011 RESID 48 (T): HA 5.432 5.432 5.398 0.034 RESID 48 (T): C 173.871 173.871 173.713 0.158 RESID 48 (T): CA 59.986 59.986 61.432 -1.446 RESID 48 (T): CB 71.181 71.181 71.145 0.036 RESID 48 (T): H 9.050 9.050 8.583 0.467 RESID 49 (F): N 115.845 115.845 121.368 -5.523 RESID 49 (F): HA 5.027 5.027 5.708 -0.681 RESID 49 (F): C 171.959 171.959 172.992 -1.033 RESID 49 (F): CA 56.433 56.433 55.499 0.934 RESID 49 (F): CB 39.766 39.766 42.026 -2.260 RESID 49 (F): H 8.148 8.148 8.840 -0.692 RESID 50 (D): N 118.155 118.155 120.469 -2.314 RESID 50 (D): HA 5.211 5.211 4.848 0.363 RESID 50 (D): C 175.646 175.646 175.085 0.561 RESID 50 (D): CA 52.596 52.596 52.634 -0.038 RESID 50 (D): CB 43.925 43.925 42.808 1.117 RESID 50 (D): H 8.865 8.865 8.663 0.202 RESID 51 (V): N 120.517 120.517 125.707 -5.190 RESID 51 (V): HA 4.779 4.779 4.271 0.508 RESID 51 (V): C 175.099 175.099 175.511 -0.412 RESID 51 (V): CA 61.697 61.697 62.699 -1.002 RESID 51 (V): CB 33.946 33.946 33.168 0.778 RESID 51 (V): H 8.723 8.723 8.602 0.121 RESID 52 (E): N 127.198 127.198 128.909 -1.711 RESID 52 (E): HA 4.735 4.735 4.698 0.037 RESID 52 (E): C 175.139 175.139 174.984 0.155 RESID 52 (E): CA 53.902 53.902 54.511 -0.609 RESID 52 (E): CB 32.655 32.655 33.122 -0.467 RESID 52 (E): H 9.129 9.129 8.712 0.417 RESID 53 (E): N 123.170 123.170 121.882 1.288 RESID 53 (E): HA 4.328 4.328 4.404 -0.076 RESID 53 (E): C 176.524 176.524 175.995 0.529 RESID 53 (E): CA 56.380 56.380 56.500 -0.120 RESID 53 (E): CB 29.500 29.500 30.395 -0.895 RESID 53 (E): H 8.726 8.726 8.692 0.034 RESID 54 (G): N 112.491 112.491 112.997 -0.506 RESID 54 (G): C 174.781 174.781 174.734 0.047 RESID 54 (G): CA 44.306 44.306 45.007 -0.701 RESID 54 (G): H 7.941 7.941 8.080 -0.139 RESID 55 (Q): N 122.070 122.070 118.920 3.150 RESID 55 (Q): HA 4.412 4.412 4.252 0.160 RESID 55 (Q): C 175.828 175.828 176.979 -1.151 RESID 55 (Q): CA 56.220 56.220 57.714 -1.494 RESID 55 (Q): CB 30.320 30.320 28.995 1.325 RESID 55 (Q): H 8.370 8.370 8.609 -0.239 RESID 56 (R): N 116.689 116.689 117.375 -0.686 RESID 56 (R): HA 4.328 4.328 4.531 -0.203 RESID 56 (R): C 175.537 175.537 175.244 0.293 RESID 56 (R): CA 55.414 55.414 56.152 -0.738 RESID 56 (R): CB 29.717 29.717 32.740 -3.023 RESID 56 (R): H 8.518 8.518 8.175 0.343 RESID 57 (G): N 108.606 108.606 108.924 -0.318 RESID 57 (G): C 171.735 171.735 171.338 0.397 RESID 57 (G): CA 44.524 44.524 44.496 0.028 RESID 57 (G): H 7.475 7.475 7.669 -0.194 RESID 58 (P): HA 4.777 4.777 4.629 0.148 RESID 58 (P): C 176.667 176.667 175.536 1.131 RESID 58 (P): CA 63.276 63.276 62.374 0.902 RESID 58 (P): CB 32.565 32.565 32.043 0.522 RESID 59 (Q): N 121.103 121.103 122.723 -1.620 RESID 59 (Q): HA 5.293 5.293 4.938 0.355 RESID 59 (Q): C 173.637 173.637 174.461 -0.824 RESID 59 (Q): CA 53.776 53.776 52.976 0.800 RESID 59 (Q): CB 32.282 32.282 31.735 0.548 RESID 59 (Q): H 9.155 9.155 8.368 0.787 RESID 60 (A): N 123.710 123.710 125.194 -1.484 RESID 60 (A): HA 4.925 4.925 4.171 0.754 RESID 60 (A): C 176.239 176.239 175.086 1.153 RESID 60 (A): CA 51.002 51.002 51.149 -0.147 RESID 60 (A): CB 20.531 20.531 18.385 2.146 RESID 60 (A): H 8.811 8.811 8.492 0.319 RESID 61 (A): N 123.711 123.711 127.129 -3.418 RESID 61 (A): HA 4.693 4.693 4.683 0.010 RESID 61 (A): C 175.918 175.918 175.935 -0.017 RESID 61 (A): CA 50.312 50.312 50.276 0.036 RESID 61 (A): CB 23.027 23.027 22.728 0.299 RESID 61 (A): H 9.201 9.201 7.754 1.447 RESID 62 (N): N 118.664 118.664 116.972 1.692 RESID 62 (N): HA 4.247 4.247 4.370 -0.123 RESID 62 (N): C 173.741 173.741 174.044 -0.303 RESID 62 (N): CA 53.826 53.826 54.280 -0.454 RESID 62 (N): CB 37.320 37.320 36.594 0.726 RESID 62 (N): H 9.337 9.337 8.773 0.564 RESID 63 (V): N 117.105 117.105 120.022 -2.917 RESID 63 (V): HA 4.456 4.456 4.411 0.045 RESID 63 (V): C 175.457 175.457 174.900 0.557 RESID 63 (V): CA 62.869 62.869 62.274 0.595 RESID 63 (V): CB 31.536 31.536 33.060 -1.524 RESID 63 (V): H 8.090 8.090 8.192 -0.102 RESID 64 (Q): N 126.653 126.653 125.694 0.959 RESID 64 (Q): HA 4.790 4.790 4.604 0.186 RESID 64 (Q): C 175.304 175.304 173.920 1.384 RESID 64 (Q): CA 53.742 53.742 53.685 0.057 RESID 64 (Q): CB 32.370 32.370 33.424 -1.054 RESID 64 (Q): H 9.052 9.052 8.993 0.059 RESID 65 (K): N 122.351 122.351 123.640 -1.289 RESID 65 (K): HA 4.273 4.273 4.200 0.073 RESID 65 (K): C 175.514 175.514 176.201 -0.687 RESID 65 (K): CA 57.989 57.989 56.439 1.550 RESID 65 (K): CB 32.708 32.708 32.254 0.454 RESID 65 (K): H 8.628 8.628 8.564 0.064 N HA C CA CB H RESID 3 (Q): -7.851 0.394 0.845 -0.424 0.607 -0.454 RESID 4 (G): -3.693 ----- -0.151 0.449 ----- -0.211 RESID 5 (T): -4.937 0.282 -0.529 -1.604 1.108 -0.357 RESID 6 (V): -3.222 -0.239 0.035 0.607 0.484 -0.111 RESID 7 (K): 5.012 -0.119 -0.293 0.014 0.403 0.526 RESID 8 (W): -5.865 -0.267 0.012 -0.868 -2.012 -0.526 RESID 9 (F): 2.720 -0.880 -1.679 3.571 3.142 2.011 RESID 10 (N): 5.885 0.050 -1.697 -1.177 1.917 -0.301 RESID 11 (A): 1.794 -0.005 0.374 -0.289 0.270 0.966 RESID 12 (E): 0.430 -0.090 0.359 0.539 -0.183 -0.294 RESID 13 (K): -0.298 -0.184 0.523 0.228 0.092 -0.035 RESID 14 (G): -0.894 ----- -0.793 0.991 ----- -0.047 RESID 15 (F): -4.738 0.401 -2.491 -1.713 -0.291 -0.882 RESID 16 (G): -1.480 ----- -1.919 1.579 ----- -0.459 RESID 17 (F): -10.796 0.157 1.060 0.558 3.286 -1.475 RESID 18 (I): -3.297 -0.376 1.116 0.175 -0.637 1.173 RESID 19 (E): 1.680 0.413 0.320 0.344 -0.483 0.343 RESID 20 (R): 0.071 -0.535 -1.291 -0.084 -0.956 1.205 RESID 21 (E): 0.366 -0.099 -0.186 -0.160 0.877 0.168 RESID 22 (N): -2.095 -0.028 -0.303 0.071 0.357 0.108 RESID 23 (G): -0.799 ----- 1.164 0.032 ----- 0.511 RESID 24 (D): -0.084 0.017 1.485 1.244 -0.636 -0.005 RESID 25 (D): -1.818 0.209 1.638 0.731 0.097 0.494 RESID 26 (V): -1.063 0.014 0.158 -1.046 4.113 2.077 RESID 27 (F): 2.470 -1.577 -2.638 2.346 -0.342 -0.001 RESID 28 (V): 0.781 0.091 -3.871 -2.340 0.596 -0.860 RESID 29 (H): 0.875 -0.030 0.279 0.668 1.383 0.822 RESID 30 (F): 0.725 -0.352 -2.096 -1.436 -1.600 -0.723 RESID 31 (S): 3.220 -0.550 0.202 0.626 -0.001 -1.014 RESID 32 (A): 1.062 -0.058 0.809 0.196 0.955 0.551 RESID 33 (I): 0.418 -0.243 -0.386 0.986 -0.985 0.118 RESID 34 (Q): 4.521 0.027 0.773 -0.746 0.963 0.065 RESID 35 (G): 1.112 ----- 0.310 0.330 ----- 0.643 RESID 36 (D): 0.941 0.032 -1.119 -0.979 -0.051 -0.252 RESID 37 (G): 0.908 ----- -1.299 -0.929 ----- 0.199 RESID 38 (F): -1.836 -0.180 1.025 0.771 0.513 0.086 RESID 39 (K): 2.932 -0.345 -1.159 0.031 -0.524 0.501 RESID 40 (S): -1.125 -0.735 -1.888 -1.245 -0.773 -0.175 RESID 41 (L): -3.604 -0.170 -1.648 -1.056 1.809 -2.204 RESID 42 (D): -1.256 0.231 -0.150 -0.865 0.312 -0.210 RESID 43 (E): -5.074 -0.518 0.249 0.368 0.385 -0.216 RESID 44 (G): -0.551 ----- -0.094 0.034 ----- -0.069 RESID 45 (Q): 1.573 -0.335 1.021 0.948 0.477 -0.027 RESID 46 (A): 6.013 -0.216 1.572 1.683 -1.327 0.456 RESID 47 (V): -0.798 0.651 0.946 -0.896 1.491 -0.483 RESID 48 (T): -4.011 0.034 0.158 -1.446 0.036 0.467 RESID 49 (F): -5.523 -0.681 -1.033 0.934 -2.260 -0.692 RESID 50 (D): -2.314 0.363 0.561 -0.038 1.117 0.202 RESID 51 (V): -5.190 0.508 -0.412 -1.002 0.778 0.121 RESID 52 (E): -1.711 0.037 0.155 -0.609 -0.467 0.417 RESID 53 (E): 1.288 -0.076 0.529 -0.120 -0.895 0.034 RESID 54 (G): -0.506 ----- 0.047 -0.701 ----- -0.139 RESID 55 (Q): 3.150 0.160 -1.151 -1.494 1.325 -0.239 RESID 56 (R): -0.686 -0.203 0.293 -0.738 -3.023 0.343 RESID 57 (G): -0.318 ----- 0.397 0.028 ----- -0.194 RESID 58 (P): ----- 0.148 1.131 0.902 0.522 ----- RESID 59 (Q): -1.620 0.355 -0.824 0.800 0.548 0.787 RESID 60 (A): -1.484 0.754 1.153 -0.147 2.146 0.319 RESID 61 (A): -3.418 0.010 -0.017 0.036 0.299 1.447 RESID 62 (N): 1.692 -0.123 -0.303 -0.454 0.726 0.564 RESID 63 (V): -2.917 0.045 0.557 0.595 -1.524 -0.102 RESID 64 (Q): 0.959 0.186 1.384 0.057 -1.054 0.059 RESID 65 (K): -1.289 0.073 -0.687 1.550 0.454 0.064 DATA CS_STAT_INFO N RMS: 3.216 ppm Count: 62 Average Difference: 0.735 +/- 3.156 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 73 Average Difference: 0.019 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.135 ppm Count: 64 Average Difference: 0.158 +/- 1.132 ppm DATA CS_STAT_INFO CA RMS: 1.030 ppm Count: 63 Average Difference: -0.007 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.415 ppm Count: 55 Average Difference: -0.177 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.706 ppm Count: 62 Average Difference: -0.082 +/- 0.707 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.705 -0.321 RESID 2 (E): C 174.000 174.000 174.422 -0.422 RESID 2 (E): CB 26.750 26.750 31.084 -4.333 RESID 3 (Q): N 116.986 116.986 119.057 -2.071 RESID 3 (Q): HA 5.164 5.164 4.916 0.248 RESID 3 (Q): C 175.957 175.957 174.826 1.131 RESID 3 (Q): CA 54.114 54.114 54.941 -0.827 RESID 3 (Q): CB 31.857 31.857 32.548 -0.691 RESID 3 (Q): H 8.207 8.207 8.661 -0.454 RESID 4 (G): N 108.379 108.379 111.950 -3.571 RESID 4 (G): C 172.211 172.211 172.083 0.128 RESID 4 (G): CA 45.669 45.669 44.934 0.735 RESID 4 (G): H 8.672 8.672 9.197 -0.525 RESID 5 (T): N 114.215 114.215 116.274 -2.059 RESID 5 (T): HA 5.236 5.236 4.966 0.270 RESID 5 (T): C 174.086 174.086 174.268 -0.182 RESID 5 (T): CA 59.981 59.981 61.473 -1.492 RESID 5 (T): CB 71.675 71.675 71.803 -0.128 RESID 5 (T): H 8.544 8.544 7.898 0.646 RESID 6 (V): N 125.567 125.567 126.313 -0.746 RESID 6 (V): HA 3.553 3.553 3.775 -0.222 RESID 6 (V): C 175.510 175.510 175.283 0.227 RESID 6 (V): CA 64.827 64.827 64.114 0.713 RESID 6 (V): CB 31.691 31.691 31.547 0.144 RESID 6 (V): H 8.859 8.859 8.447 0.412 RESID 7 (K): N 135.119 135.119 129.455 5.664 RESID 7 (K): HA 4.285 4.285 4.460 -0.175 RESID 7 (K): C 176.029 176.029 176.069 -0.040 RESID 7 (K): CA 58.549 58.549 57.476 1.073 RESID 7 (K): CB 34.865 34.865 34.411 0.454 RESID 7 (K): H 9.279 9.279 8.693 0.586 RESID 8 (W): N 111.492 111.492 118.178 -6.686 RESID 8 (W): HA 4.615 4.615 4.843 -0.228 RESID 8 (W): C 173.607 173.607 174.171 -0.564 RESID 8 (W): CA 56.060 56.060 57.805 -1.745 RESID 8 (W): CB 31.013 31.013 32.958 -1.945 RESID 8 (W): H 7.437 7.437 8.134 -0.697 RESID 9 (F): N 120.978 120.978 118.766 2.212 RESID 9 (F): HA 4.232 4.232 4.679 -0.447 RESID 9 (F): C 172.478 172.478 173.168 -0.690 RESID 9 (F): CA 59.188 59.188 56.165 3.023 RESID 9 (F): CB 42.218 42.218 39.834 2.384 RESID 9 (F): H 9.254 9.254 7.336 1.918 RESID 10 (N): N 127.135 127.135 121.110 6.025 RESID 10 (N): HA 4.813 4.813 4.188 0.625 RESID 10 (N): C 174.155 174.155 175.498 -1.343 RESID 10 (N): CA 51.532 51.532 51.976 -0.444 RESID 10 (N): CB 39.340 39.340 36.430 2.910 RESID 10 (N): H 8.220 8.220 7.947 0.273 RESID 11 (A): N 128.688 128.688 125.427 3.261 RESID 11 (A): HA 4.059 4.059 4.429 -0.370 RESID 11 (A): C 178.815 178.815 178.410 0.405 RESID 11 (A): CA 54.572 54.572 54.735 -0.163 RESID 11 (A): CB 18.704 18.704 18.726 -0.022 RESID 11 (A): H 9.043 9.043 7.600 1.443 RESID 12 (E): N 117.999 117.999 117.625 0.374 RESID 12 (E): HA 4.033 4.033 4.116 -0.083 RESID 12 (E): C 178.348 178.348 177.623 0.725 RESID 12 (E): CA 59.047 59.047 58.517 0.530 RESID 12 (E): CB 29.281 29.281 29.639 -0.358 RESID 12 (E): H 8.121 8.121 8.498 -0.377 RESID 13 (K): N 116.143 116.143 115.969 0.174 RESID 13 (K): HA 4.236 4.236 4.471 -0.235 RESID 13 (K): C 177.411 177.411 176.150 1.261 RESID 13 (K): CA 56.407 56.407 55.948 0.459 RESID 13 (K): CB 33.883 33.883 34.034 -0.151 RESID 13 (K): H 7.562 7.562 7.640 -0.078 RESID 14 (G): N 107.674 107.674 108.481 -0.807 RESID 14 (G): C 172.411 172.411 173.408 -0.997 RESID 14 (G): CA 46.460 46.460 45.510 0.950 RESID 14 (G): H 8.178 8.178 7.979 0.199 RESID 15 (F): N 112.634 112.634 118.408 -5.774 RESID 15 (F): HA 5.044 5.044 5.525 -0.481 RESID 15 (F): C 171.846 171.846 174.411 -2.565 RESID 15 (F): CA 55.320 55.320 56.739 -1.419 RESID 15 (F): CB 41.882 41.882 43.063 -1.181 RESID 15 (F): H 6.655 6.655 7.803 -1.148 RESID 16 (G): N 105.546 105.546 105.526 0.020 RESID 16 (G): C 170.465 170.465 171.933 -1.468 RESID 16 (G): CA 45.210 45.210 45.566 -0.356 RESID 16 (G): H 8.018 8.018 8.193 -0.175 RESID 17 (F): N 114.706 114.706 118.257 -3.551 RESID 17 (F): HA 5.169 5.169 5.736 -0.567 RESID 17 (F): C 174.567 174.567 174.779 -0.212 RESID 17 (F): CA 56.740 56.740 56.703 0.037 RESID 17 (F): CB 45.922 45.922 43.674 2.248 RESID 17 (F): H 7.746 7.746 9.001 -1.255 RESID 18 (I): N 122.670 122.670 121.443 1.227 RESID 18 (I): HA 4.135 4.135 4.684 -0.549 RESID 18 (I): C 174.418 174.418 174.166 0.252 RESID 18 (I): CA 59.917 59.917 59.943 -0.026 RESID 18 (I): CB 41.519 41.519 42.809 -1.290 RESID 18 (I): H 9.414 9.414 9.153 0.261 RESID 19 (E): N 126.801 126.801 123.519 3.282 RESID 19 (E): HA 4.930 4.930 4.792 0.138 RESID 19 (E): C 175.136 175.136 175.342 -0.206 RESID 19 (E): CA 55.031 55.031 54.955 0.076 RESID 19 (E): CB 32.398 32.398 31.186 1.212 RESID 19 (E): H 9.271 9.271 8.698 0.573 RESID 20 (R): N 123.599 123.599 124.774 -1.175 RESID 20 (R): HA 4.169 4.169 4.637 -0.468 RESID 20 (R): C 176.313 176.313 178.005 -1.692 RESID 20 (R): CA 55.071 55.071 55.019 0.052 RESID 20 (R): CB 33.049 33.049 32.340 0.709 RESID 20 (R): H 9.427 9.427 8.621 0.806 RESID 21 (E): N 121.362 121.362 121.776 -0.414 RESID 21 (E): HA 4.123 4.123 4.170 -0.047 RESID 21 (E): C 177.242 177.242 176.666 0.576 RESID 21 (E): CA 58.758 58.758 59.005 -0.247 RESID 21 (E): CB 29.867 29.867 29.523 0.344 RESID 21 (E): H 9.065 9.065 9.017 0.048 RESID 22 (N): N 115.125 115.125 114.943 0.182 RESID 22 (N): HA 4.757 4.757 4.918 -0.161 RESID 22 (N): C 174.890 174.890 174.716 0.174 RESID 22 (N): CA 53.260 53.260 53.177 0.083 RESID 22 (N): CB 39.030 39.030 39.356 -0.326 RESID 22 (N): H 8.280 8.280 8.011 0.269 RESID 23 (G): N 107.628 107.628 108.347 -0.719 RESID 23 (G): C 173.040 173.040 172.235 0.805 RESID 23 (G): CA 44.629 44.629 45.506 -0.877 RESID 23 (G): H 7.875 7.875 7.658 0.217 RESID 24 (D): N 119.673 119.673 124.113 -4.440 RESID 24 (D): HA 4.626 4.626 4.687 -0.061 RESID 24 (D): C 175.861 175.861 174.897 0.964 RESID 24 (D): CA 54.066 54.066 53.156 0.910 RESID 24 (D): CB 41.687 41.687 39.535 2.152 RESID 24 (D): H 8.388 8.388 8.517 -0.129 RESID 25 (D): N 120.475 120.475 117.401 3.074 RESID 25 (D): HA 5.033 5.033 4.586 0.447 RESID 25 (D): C 176.182 176.182 175.324 0.858 RESID 25 (D): CA 54.860 54.860 53.259 1.601 RESID 25 (D): CB 42.299 42.299 40.528 1.771 RESID 25 (D): H 8.615 8.615 7.715 0.900 RESID 26 (V): N 120.104 120.104 120.675 -0.571 RESID 26 (V): HA 4.342 4.342 4.012 0.330 RESID 26 (V): C 174.564 174.564 175.052 -0.488 RESID 26 (V): CA 60.578 60.578 62.642 -2.064 RESID 26 (V): CB 34.855 34.855 32.358 2.497 RESID 26 (V): H 9.290 9.290 7.970 1.320 RESID 27 (F): N 130.351 130.351 127.735 2.616 RESID 27 (F): HA 3.737 3.737 4.989 -1.252 RESID 27 (F): C 172.750 172.750 175.531 -2.781 RESID 27 (F): CA 58.906 58.906 57.729 1.177 RESID 27 (F): CB 40.230 40.230 39.129 1.101 RESID 27 (F): H 8.356 8.356 8.244 0.112 RESID 28 (V): N 124.583 124.583 123.977 0.606 RESID 28 (V): HA 4.406 4.406 4.639 -0.233 RESID 28 (V): C 170.415 170.415 173.742 -3.327 RESID 28 (V): CA 57.733 57.733 59.639 -1.906 RESID 28 (V): CB 34.375 34.375 35.163 -0.788 RESID 28 (V): H 7.738 7.738 8.508 -0.770 RESID 29 (H): N 127.671 127.671 120.246 7.425 RESID 29 (H): HA 4.762 4.762 4.804 -0.042 RESID 29 (H): C 177.292 177.292 175.550 1.742 RESID 29 (H): CA 55.860 55.860 53.489 2.371 RESID 29 (H): CB 33.550 33.550 32.484 1.066 RESID 29 (H): H 8.644 8.644 8.205 0.439 RESID 30 (F): N 123.263 123.263 119.544 3.719 RESID 30 (F): HA 4.031 4.031 4.248 -0.217 RESID 30 (F): C 176.013 176.013 177.354 -1.341 RESID 30 (F): CA 59.970 59.970 61.223 -1.253 RESID 30 (F): CB 37.320 37.320 38.786 -1.466 RESID 30 (F): H 8.293 8.293 9.273 -0.980 RESID 31 (S): N 117.100 117.100 115.033 2.067 RESID 31 (S): HA 3.864 3.864 4.198 -0.334 RESID 31 (S): C 175.135 175.135 174.887 0.248 RESID 31 (S): CA 59.831 59.831 60.224 -0.392 RESID 31 (S): CB 62.609 62.609 63.014 -0.405 RESID 31 (S): H 7.604 7.604 8.067 -0.463 RESID 32 (A): N 124.110 124.110 122.192 1.918 RESID 32 (A): HA 4.473 4.473 4.370 0.103 RESID 32 (A): C 177.521 177.521 176.337 1.184 RESID 32 (A): CA 52.214 52.214 52.012 0.202 RESID 32 (A): CB 20.954 20.954 19.883 1.071 RESID 32 (A): H 8.034 8.034 7.371 0.663 RESID 33 (I): N 119.895 119.895 119.769 0.126 RESID 33 (I): HA 3.870 3.870 3.934 -0.064 RESID 33 (I): C 175.648 175.648 175.485 0.163 RESID 33 (I): CA 62.335 62.335 60.890 1.445 RESID 33 (I): CB 37.897 37.897 37.967 -0.070 RESID 33 (I): H 7.420 7.420 7.226 0.194 RESID 34 (Q): N 127.419 127.419 125.607 1.812 RESID 34 (Q): HA 4.329 4.329 4.347 -0.018 RESID 34 (Q): C 176.188 176.188 175.527 0.661 RESID 34 (Q): CA 55.470 55.470 55.718 -0.248 RESID 34 (Q): CB 29.679 29.679 29.605 0.074 RESID 34 (Q): H 8.756 8.756 8.353 0.403 RESID 35 (G): N 110.056 110.056 108.611 1.445 RESID 35 (G): C 173.464 173.464 173.863 -0.399 RESID 35 (G): CA 44.582 44.582 44.193 0.389 RESID 35 (G): H 8.413 8.413 8.414 -0.001 RESID 36 (D): N 119.951 119.951 119.787 0.164 RESID 36 (D): HA 4.760 4.760 4.394 0.366 RESID 36 (D): C 176.683 176.683 176.585 0.098 RESID 36 (D): CA 53.892 53.892 53.868 0.024 RESID 36 (D): CB 41.969 41.969 41.355 0.614 RESID 36 (D): H 8.318 8.318 8.389 -0.071 RESID 37 (G): N 108.637 108.637 112.789 -4.152 RESID 37 (G): C 173.823 173.823 174.044 -0.221 RESID 37 (G): CA 44.777 44.777 45.045 -0.268 RESID 37 (G): H 8.328 8.328 8.405 -0.077 RESID 38 (F): N 120.574 120.574 125.303 -4.729 RESID 38 (F): HA 4.437 4.437 4.496 -0.059 RESID 38 (F): C 176.130 176.130 174.872 1.258 RESID 38 (F): CA 57.899 57.899 57.922 -0.023 RESID 38 (F): CB 38.978 38.978 38.094 0.884 RESID 38 (F): H 8.159 8.159 8.322 -0.163 RESID 39 (K): N 125.210 125.210 119.655 5.555 RESID 39 (K): HA 4.219 4.219 4.701 -0.482 RESID 39 (K): C 174.139 174.139 175.691 -1.552 RESID 39 (K): CA 55.616 55.616 55.815 -0.199 RESID 39 (K): CB 32.390 32.390 33.040 -0.650 RESID 39 (K): H 8.281 8.281 7.608 0.673 RESID 40 (S): N 113.646 113.646 114.506 -0.860 RESID 40 (S): HA 3.924 3.924 4.590 -0.666 RESID 40 (S): C 171.892 171.892 173.007 -1.115 RESID 40 (S): CA 56.418 56.418 57.423 -1.005 RESID 40 (S): CB 64.238 64.238 65.516 -1.278 RESID 40 (S): H 7.550 7.550 7.543 0.008 RESID 41 (L): N 119.035 119.035 123.686 -4.651 RESID 41 (L): HA 4.387 4.387 4.384 0.003 RESID 41 (L): C 174.127 174.127 175.499 -1.372 RESID 41 (L): CA 52.783 52.783 53.669 -0.886 RESID 41 (L): CB 45.968 45.968 43.356 2.612 RESID 41 (L): H 5.975 5.975 8.132 -2.157 RESID 42 (D): N 119.827 119.827 123.176 -3.349 RESID 42 (D): HA 4.833 4.833 4.769 0.064 RESID 42 (D): C 175.645 175.645 175.811 -0.166 RESID 42 (D): CA 52.608 52.608 54.039 -1.431 RESID 42 (D): CB 42.801 42.801 42.159 0.642 RESID 42 (D): H 8.264 8.264 8.546 -0.282 RESID 43 (E): N 120.722 120.722 124.367 -3.645 RESID 43 (E): HA 3.546 3.546 4.105 -0.559 RESID 43 (E): C 177.348 177.348 177.266 0.082 RESID 43 (E): CA 58.276 58.276 57.283 0.993 RESID 43 (E): CB 29.379 29.379 29.254 0.125 RESID 43 (E): H 8.676 8.676 9.083 -0.407 RESID 44 (G): N 113.780 113.780 113.524 0.256 RESID 44 (G): C 173.863 173.863 173.888 -0.025 RESID 44 (G): CA 44.865 44.865 44.874 -0.009 RESID 44 (G): H 9.052 9.052 9.101 -0.049 RESID 45 (Q): N 120.501 120.501 119.647 0.854 RESID 45 (Q): HA 4.161 4.161 4.430 -0.269 RESID 45 (Q): C 175.485 175.485 174.448 1.037 RESID 45 (Q): CA 55.902 55.902 55.024 0.878 RESID 45 (Q): CB 30.492 30.492 29.791 0.701 RESID 45 (Q): H 7.693 7.693 7.631 0.062 RESID 46 (A): N 130.602 130.602 125.241 5.361 RESID 46 (A): HA 4.979 4.979 5.142 -0.163 RESID 46 (A): C 178.200 178.200 176.221 1.979 RESID 46 (A): CA 52.299 52.299 50.693 1.606 RESID 46 (A): CB 18.947 18.947 20.413 -1.466 RESID 46 (A): H 8.924 8.924 8.475 0.449 RESID 47 (V): N 115.106 115.106 117.925 -2.819 RESID 47 (V): HA 5.420 5.420 4.700 0.720 RESID 47 (V): C 175.545 175.545 174.700 0.845 RESID 47 (V): CA 58.798 58.798 59.799 -1.001 RESID 47 (V): CB 37.068 37.068 35.394 1.674 RESID 47 (V): H 8.705 8.705 9.016 -0.311 RESID 48 (T): N 112.990 112.990 121.062 -8.072 RESID 48 (T): HA 5.432 5.432 4.686 0.746 RESID 48 (T): C 173.871 173.871 173.141 0.730 RESID 48 (T): CA 59.986 59.986 64.755 -4.769 RESID 48 (T): CB 71.181 71.181 69.047 2.134 RESID 48 (T): H 9.050 9.050 8.557 0.493 RESID 49 (F): N 115.845 115.845 126.601 -10.756 RESID 49 (F): HA 5.027 5.027 5.379 -0.352 RESID 49 (F): C 171.959 171.959 173.047 -1.088 RESID 49 (F): CA 56.433 56.433 56.579 -0.146 RESID 49 (F): CB 39.766 39.766 44.018 -4.252 RESID 49 (F): H 8.148 8.148 9.251 -1.103 RESID 50 (D): N 118.155 118.155 121.494 -3.339 RESID 50 (D): HA 5.211 5.211 5.016 0.195 RESID 50 (D): C 175.646 175.646 173.823 1.823 RESID 50 (D): CA 52.596 52.596 51.684 0.912 RESID 50 (D): CB 43.925 43.925 44.666 -0.742 RESID 50 (D): H 8.865 8.865 7.731 1.134 RESID 51 (V): N 120.517 120.517 120.357 0.160 RESID 51 (V): HA 4.779 4.779 4.409 0.370 RESID 51 (V): C 175.099 175.099 173.675 1.424 RESID 51 (V): CA 61.697 61.697 60.016 1.681 RESID 51 (V): CB 33.946 33.946 34.725 -0.779 RESID 51 (V): H 8.723 8.723 8.321 0.402 RESID 52 (E): N 127.198 127.198 127.917 -0.719 RESID 52 (E): HA 4.735 4.735 4.662 0.073 RESID 52 (E): C 175.139 175.139 175.256 -0.117 RESID 52 (E): CA 53.902 53.902 53.953 -0.051 RESID 52 (E): CB 32.655 32.655 32.843 -0.188 RESID 52 (E): H 9.129 9.129 9.276 -0.147 RESID 53 (E): N 123.170 123.170 121.920 1.250 RESID 53 (E): HA 4.328 4.328 4.398 -0.070 RESID 53 (E): C 176.524 176.524 176.000 0.524 RESID 53 (E): CA 56.380 56.380 56.153 0.227 RESID 53 (E): CB 29.500 29.500 29.855 -0.355 RESID 53 (E): H 8.726 8.726 8.675 0.051 RESID 54 (G): N 112.491 112.491 111.114 1.377 RESID 54 (G): C 174.781 174.781 174.295 0.486 RESID 54 (G): CA 44.306 44.306 44.028 0.279 RESID 54 (G): H 7.941 7.941 8.335 -0.394 RESID 55 (Q): N 122.070 122.070 118.463 3.607 RESID 55 (Q): HA 4.412 4.412 4.236 0.176 RESID 55 (Q): C 175.828 175.828 177.563 -1.735 RESID 55 (Q): CA 56.220 56.220 57.838 -1.618 RESID 55 (Q): CB 30.320 30.320 28.790 1.530 RESID 55 (Q): H 8.370 8.370 8.546 -0.176 RESID 56 (R): N 116.689 116.689 118.267 -1.578 RESID 56 (R): HA 4.328 4.328 4.519 -0.191 RESID 56 (R): C 175.537 175.537 176.563 -1.026 RESID 56 (R): CA 55.414 55.414 56.934 -1.520 RESID 56 (R): CB 29.717 29.717 31.074 -1.357 RESID 56 (R): H 8.518 8.518 8.207 0.311 RESID 57 (G): N 108.606 108.606 108.631 -0.025 RESID 57 (G): C 171.735 171.735 172.116 -0.381 RESID 57 (G): CA 44.524 44.524 43.792 0.732 RESID 57 (G): H 7.475 7.475 7.889 -0.414 RESID 58 (P): HA 4.777 4.777 4.658 0.119 RESID 58 (P): C 176.667 176.667 175.991 0.676 RESID 58 (P): CA 63.276 63.276 62.851 0.425 RESID 58 (P): CB 32.565 32.565 31.872 0.693 RESID 59 (Q): N 121.103 121.103 122.698 -1.595 RESID 59 (Q): HA 5.293 5.293 5.064 0.229 RESID 59 (Q): C 173.637 173.637 175.311 -1.674 RESID 59 (Q): CA 53.776 53.776 53.799 -0.023 RESID 59 (Q): CB 32.282 32.282 30.382 1.900 RESID 59 (Q): H 9.155 9.155 8.628 0.527 RESID 60 (A): N 123.710 123.710 126.576 -2.866 RESID 60 (A): HA 4.925 4.925 4.517 0.408 RESID 60 (A): C 176.239 176.239 175.507 0.732 RESID 60 (A): CA 51.002 51.002 51.725 -0.723 RESID 60 (A): CB 20.531 20.531 20.480 0.051 RESID 60 (A): H 8.811 8.811 8.764 0.047 RESID 61 (A): N 123.711 123.711 124.075 -0.364 RESID 61 (A): HA 4.693 4.693 4.600 0.093 RESID 61 (A): C 175.918 175.918 175.105 0.813 RESID 61 (A): CA 50.312 50.312 50.901 -0.589 RESID 61 (A): CB 23.027 23.027 22.576 0.451 RESID 61 (A): H 9.201 9.201 7.601 1.600 RESID 62 (N): N 118.664 118.664 117.134 1.530 RESID 62 (N): HA 4.247 4.247 4.304 -0.057 RESID 62 (N): C 173.741 173.741 174.046 -0.305 RESID 62 (N): CA 53.826 53.826 54.180 -0.354 RESID 62 (N): CB 37.320 37.320 37.316 0.004 RESID 62 (N): H 9.337 9.337 8.647 0.690 RESID 63 (V): N 117.105 117.105 121.424 -4.319 RESID 63 (V): HA 4.456 4.456 4.484 -0.028 RESID 63 (V): C 175.457 175.457 175.719 -0.262 RESID 63 (V): CA 62.869 62.869 62.818 0.051 RESID 63 (V): CB 31.536 31.536 31.648 -0.112 RESID 63 (V): H 8.090 8.090 7.989 0.101 RESID 64 (Q): N 126.653 126.653 127.453 -0.800 RESID 64 (Q): HA 4.790 4.790 4.624 0.166 RESID 64 (Q): C 175.304 175.304 174.236 1.068 RESID 64 (Q): CA 53.742 53.742 54.230 -0.488 RESID 64 (Q): CB 32.370 32.370 33.039 -0.670 RESID 64 (Q): H 9.052 9.052 8.819 0.233 RESID 65 (K): N 122.351 122.351 126.001 -3.650 RESID 65 (K): HA 4.273 4.273 4.190 0.083 RESID 65 (K): C 175.514 175.514 176.107 -0.593 RESID 65 (K): CA 57.989 57.989 56.245 1.744 RESID 65 (K): CB 32.708 32.708 32.896 -0.188 RESID 65 (K): H 8.628 8.628 8.610 0.018 N HA C CA CB H RESID 3 (Q): -2.071 0.248 1.131 -0.827 -0.691 -0.454 RESID 4 (G): -3.571 ----- 0.128 0.735 ----- -0.525 RESID 5 (T): -2.059 0.270 -0.182 -1.492 -0.128 0.646 RESID 6 (V): -0.746 -0.222 0.227 0.713 0.144 0.412 RESID 7 (K): 5.664 -0.175 -0.040 1.073 0.454 0.586 RESID 8 (W): -6.686 -0.228 -0.564 -1.745 -1.945 -0.697 RESID 9 (F): 2.212 -0.447 -0.690 3.023 2.384 1.918 RESID 10 (N): 6.025 0.625 -1.343 -0.444 2.910 0.273 RESID 11 (A): 3.261 -0.370 0.405 -0.163 -0.022 1.443 RESID 12 (E): 0.374 -0.083 0.725 0.530 -0.358 -0.377 RESID 13 (K): 0.174 -0.235 1.261 0.459 -0.151 -0.078 RESID 14 (G): -0.807 ----- -0.997 0.950 ----- 0.199 RESID 15 (F): -5.774 -0.481 -2.565 -1.419 -1.181 -1.148 RESID 16 (G): 0.020 ----- -1.468 -0.356 ----- -0.175 RESID 17 (F): -3.551 -0.567 -0.212 0.037 2.248 -1.255 RESID 18 (I): 1.227 -0.549 0.252 -0.026 -1.290 0.261 RESID 19 (E): 3.282 0.138 -0.206 0.076 1.212 0.573 RESID 20 (R): -1.175 -0.468 -1.692 0.052 0.709 0.806 RESID 21 (E): -0.414 -0.047 0.576 -0.247 0.344 0.048 RESID 22 (N): 0.182 -0.161 0.174 0.083 -0.326 0.269 RESID 23 (G): -0.719 ----- 0.805 -0.877 ----- 0.217 RESID 24 (D): -4.440 -0.061 0.964 0.910 2.152 -0.129 RESID 25 (D): 3.074 0.447 0.858 1.601 1.771 0.900 RESID 26 (V): -0.571 0.330 -0.488 -2.064 2.497 1.320 RESID 27 (F): 2.616 -1.252 -2.781 1.177 1.101 0.112 RESID 28 (V): 0.606 -0.233 -3.327 -1.906 -0.788 -0.770 RESID 29 (H): 7.425 -0.042 1.742 2.371 1.066 0.439 RESID 30 (F): 3.719 -0.217 -1.341 -1.253 -1.466 -0.980 RESID 31 (S): 2.067 -0.334 0.248 -0.392 -0.405 -0.463 RESID 32 (A): 1.918 0.103 1.184 0.202 1.071 0.663 RESID 33 (I): 0.126 -0.064 0.163 1.445 -0.070 0.194 RESID 34 (Q): 1.812 -0.018 0.661 -0.248 0.074 0.403 RESID 35 (G): 1.445 ----- -0.399 0.389 ----- -0.001 RESID 36 (D): 0.164 0.366 0.098 0.024 0.614 -0.071 RESID 37 (G): -4.152 ----- -0.221 -0.268 ----- -0.077 RESID 38 (F): -4.729 -0.059 1.258 -0.023 0.884 -0.163 RESID 39 (K): 5.555 -0.482 -1.552 -0.199 -0.650 0.673 RESID 40 (S): -0.860 -0.666 -1.115 -1.005 -1.278 0.008 RESID 41 (L): -4.651 0.003 -1.372 -0.886 2.612 -2.157 RESID 42 (D): -3.349 0.064 -0.166 -1.431 0.642 -0.282 RESID 43 (E): -3.645 -0.559 0.082 0.993 0.125 -0.407 RESID 44 (G): 0.256 ----- -0.025 -0.009 ----- -0.049 RESID 45 (Q): 0.854 -0.269 1.037 0.878 0.701 0.062 RESID 46 (A): 5.361 -0.163 1.979 1.606 -1.466 0.449 RESID 47 (V): -2.819 0.720 0.845 -1.001 1.674 -0.311 RESID 48 (T): -8.072 0.746 0.730 -4.769 2.134 0.493 RESID 49 (F): -10.756 -0.352 -1.088 -0.146 -4.252 -1.103 RESID 50 (D): -3.339 0.195 1.823 0.912 -0.742 1.134 RESID 51 (V): 0.160 0.370 1.424 1.681 -0.779 0.402 RESID 52 (E): -0.719 0.073 -0.117 -0.051 -0.188 -0.147 RESID 53 (E): 1.250 -0.070 0.524 0.227 -0.355 0.051 RESID 54 (G): 1.377 ----- 0.486 0.279 ----- -0.394 RESID 55 (Q): 3.607 0.176 -1.735 -1.618 1.530 -0.176 RESID 56 (R): -1.578 -0.191 -1.026 -1.520 -1.357 0.311 RESID 57 (G): -0.025 ----- -0.381 0.732 ----- -0.414 RESID 58 (P): ----- 0.119 0.676 0.425 0.693 ----- RESID 59 (Q): -1.595 0.229 -1.674 -0.023 1.900 0.527 RESID 60 (A): -2.866 0.408 0.732 -0.723 0.051 0.047 RESID 61 (A): -0.364 0.093 0.813 -0.589 0.451 1.600 RESID 62 (N): 1.530 -0.057 -0.305 -0.354 0.004 0.690 RESID 63 (V): -4.319 -0.028 -0.262 0.051 -0.112 0.101 RESID 64 (Q): -0.800 0.166 1.068 -0.488 -0.670 0.233 RESID 65 (K): -3.650 0.083 -0.593 1.744 -0.188 0.018 DATA CS_STAT_INFO N RMS: 3.461 ppm Count: 62 Average Difference: 0.444 +/- 3.461 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 73 Average Difference: 0.026 +/- 0.361 ppm DATA CS_STAT_INFO C RMS: 1.109 ppm Count: 64 Average Difference: 0.082 +/- 1.114 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 63 Average Difference: 0.051 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 1.460 ppm Count: 55 Average Difference: -0.163 +/- 1.464 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 62 Average Difference: -0.092 +/- 0.691 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.635 -0.251 RESID 2 (E): C 174.000 174.000 173.942 0.058 RESID 2 (E): CB 26.750 26.750 33.061 -6.311 RESID 3 (Q): N 116.986 116.986 122.658 -5.672 RESID 3 (Q): HA 5.164 5.164 5.059 0.105 RESID 3 (Q): C 175.957 175.957 174.241 1.716 RESID 3 (Q): CA 54.114 54.114 54.310 -0.196 RESID 3 (Q): CB 31.857 31.857 31.764 0.093 RESID 3 (Q): H 8.207 8.207 8.546 -0.339 RESID 4 (G): N 108.379 108.379 111.850 -3.471 RESID 4 (G): C 172.211 172.211 172.433 -0.222 RESID 4 (G): CA 45.669 45.669 45.084 0.585 RESID 4 (G): H 8.672 8.672 8.888 -0.216 RESID 5 (T): N 114.215 114.215 117.032 -2.817 RESID 5 (T): HA 5.236 5.236 5.254 -0.018 RESID 5 (T): C 174.086 174.086 174.925 -0.839 RESID 5 (T): CA 59.981 59.981 61.508 -1.527 RESID 5 (T): CB 71.675 71.675 70.326 1.349 RESID 5 (T): H 8.544 8.544 8.388 0.156 RESID 6 (V): N 125.567 125.567 127.861 -2.294 RESID 6 (V): HA 3.553 3.553 3.950 -0.397 RESID 6 (V): C 175.510 175.510 176.250 -0.740 RESID 6 (V): CA 64.827 64.827 63.436 1.391 RESID 6 (V): CB 31.691 31.691 30.704 0.987 RESID 6 (V): H 8.859 8.859 8.945 -0.086 RESID 7 (K): N 135.119 135.119 130.537 4.582 RESID 7 (K): HA 4.285 4.285 4.468 -0.183 RESID 7 (K): C 176.029 176.029 176.181 -0.152 RESID 7 (K): CA 58.549 58.549 58.497 0.052 RESID 7 (K): CB 34.865 34.865 34.047 0.818 RESID 7 (K): H 9.279 9.279 8.520 0.759 RESID 8 (W): N 111.492 111.492 119.523 -8.031 RESID 8 (W): HA 4.615 4.615 4.804 -0.189 RESID 8 (W): C 173.607 173.607 173.212 0.395 RESID 8 (W): CA 56.060 56.060 57.379 -1.319 RESID 8 (W): CB 31.013 31.013 31.919 -0.906 RESID 8 (W): H 7.437 7.437 8.136 -0.699 RESID 9 (F): N 120.978 120.978 122.225 -1.247 RESID 9 (F): HA 4.232 4.232 4.671 -0.439 RESID 9 (F): C 172.478 172.478 172.960 -0.482 RESID 9 (F): CA 59.188 59.188 55.106 4.082 RESID 9 (F): CB 42.218 42.218 41.300 0.918 RESID 9 (F): H 9.254 9.254 7.180 2.074 RESID 10 (N): N 127.135 127.135 121.916 5.219 RESID 10 (N): HA 4.813 4.813 4.330 0.483 RESID 10 (N): C 174.155 174.155 175.570 -1.415 RESID 10 (N): CA 51.532 51.532 52.720 -1.188 RESID 10 (N): CB 39.340 39.340 37.034 2.306 RESID 10 (N): H 8.220 8.220 8.691 -0.471 RESID 11 (A): N 128.688 128.688 125.444 3.244 RESID 11 (A): HA 4.059 4.059 4.053 0.006 RESID 11 (A): C 178.815 178.815 178.835 -0.020 RESID 11 (A): CA 54.572 54.572 54.362 0.209 RESID 11 (A): CB 18.704 18.704 18.697 0.007 RESID 11 (A): H 9.043 9.043 7.410 1.633 RESID 12 (E): N 117.999 117.999 117.351 0.648 RESID 12 (E): HA 4.033 4.033 4.086 -0.053 RESID 12 (E): C 178.348 178.348 177.844 0.504 RESID 12 (E): CA 59.047 59.047 58.627 0.420 RESID 12 (E): CB 29.281 29.281 29.401 -0.121 RESID 12 (E): H 8.121 8.121 8.268 -0.147 RESID 13 (K): N 116.143 116.143 115.776 0.367 RESID 13 (K): HA 4.236 4.236 4.466 -0.230 RESID 13 (K): C 177.411 177.411 177.198 0.213 RESID 13 (K): CA 56.407 56.407 55.740 0.666 RESID 13 (K): CB 33.883 33.883 33.583 0.300 RESID 13 (K): H 7.562 7.562 7.664 -0.102 RESID 14 (G): N 107.674 107.674 107.854 -0.180 RESID 14 (G): C 172.411 172.411 173.156 -0.745 RESID 14 (G): CA 46.460 46.460 45.279 1.181 RESID 14 (G): H 8.178 8.178 8.034 0.144 RESID 15 (F): N 112.634 112.634 118.832 -6.198 RESID 15 (F): HA 5.044 5.044 5.853 -0.809 RESID 15 (F): C 171.846 171.846 174.823 -2.977 RESID 15 (F): CA 55.320 55.320 56.318 -0.998 RESID 15 (F): CB 41.882 41.882 43.372 -1.490 RESID 15 (F): H 6.655 6.655 7.590 -0.935 RESID 16 (G): N 105.546 105.546 106.062 -0.516 RESID 16 (G): C 170.465 170.465 171.802 -1.337 RESID 16 (G): CA 45.210 45.210 45.700 -0.490 RESID 16 (G): H 8.018 8.018 8.265 -0.247 RESID 17 (F): N 114.706 114.706 118.222 -3.516 RESID 17 (F): HA 5.169 5.169 5.506 -0.337 RESID 17 (F): C 174.567 174.567 174.956 -0.389 RESID 17 (F): CA 56.740 56.740 56.576 0.164 RESID 17 (F): CB 45.922 45.922 43.285 2.638 RESID 17 (F): H 7.746 7.746 8.924 -1.178 RESID 18 (I): N 122.670 122.670 121.466 1.204 RESID 18 (I): HA 4.135 4.135 4.482 -0.347 RESID 18 (I): C 174.418 174.418 174.552 -0.134 RESID 18 (I): CA 59.917 59.917 60.259 -0.342 RESID 18 (I): CB 41.519 41.519 41.128 0.391 RESID 18 (I): H 9.414 9.414 8.917 0.497 RESID 19 (E): N 126.801 126.801 124.891 1.910 RESID 19 (E): HA 4.930 4.930 5.029 -0.099 RESID 19 (E): C 175.136 175.136 175.787 -0.651 RESID 19 (E): CA 55.031 55.031 54.612 0.419 RESID 19 (E): CB 32.398 32.398 32.501 -0.103 RESID 19 (E): H 9.271 9.271 8.963 0.308 RESID 20 (R): N 123.599 123.599 126.409 -2.810 RESID 20 (R): HA 4.169 4.169 4.445 -0.276 RESID 20 (R): C 176.313 176.313 177.101 -0.788 RESID 20 (R): CA 55.071 55.071 56.044 -0.973 RESID 20 (R): CB 33.049 33.049 30.965 2.084 RESID 20 (R): H 9.427 9.427 8.199 1.228 RESID 21 (E): N 121.362 121.362 121.576 -0.214 RESID 21 (E): HA 4.123 4.123 4.157 -0.034 RESID 21 (E): C 177.242 177.242 177.364 -0.122 RESID 21 (E): CA 58.758 58.758 59.024 -0.266 RESID 21 (E): CB 29.867 29.867 29.805 0.062 RESID 21 (E): H 9.065 9.065 8.764 0.301 RESID 22 (N): N 115.125 115.125 115.980 -0.855 RESID 22 (N): HA 4.757 4.757 4.711 0.046 RESID 22 (N): C 174.890 174.890 174.850 0.040 RESID 22 (N): CA 53.260 53.260 53.572 -0.312 RESID 22 (N): CB 39.030 39.030 39.350 -0.320 RESID 22 (N): H 8.280 8.280 8.573 -0.293 RESID 23 (G): N 107.628 107.628 106.429 1.199 RESID 23 (G): C 173.040 173.040 172.025 1.015 RESID 23 (G): CA 44.629 44.629 44.970 -0.341 RESID 23 (G): H 7.875 7.875 7.751 0.124 RESID 24 (D): N 119.673 119.673 118.617 1.056 RESID 24 (D): HA 4.626 4.626 4.871 -0.245 RESID 24 (D): C 175.861 175.861 174.428 1.433 RESID 24 (D): CA 54.066 54.066 52.910 1.156 RESID 24 (D): CB 41.687 41.687 43.641 -1.954 RESID 24 (D): H 8.388 8.388 8.374 0.014 RESID 25 (D): N 120.475 120.475 118.108 2.367 RESID 25 (D): HA 5.033 5.033 4.474 0.559 RESID 25 (D): C 176.182 176.182 174.292 1.890 RESID 25 (D): CA 54.860 54.860 55.580 -0.720 RESID 25 (D): CB 42.299 42.299 40.326 1.973 RESID 25 (D): H 8.615 8.615 8.440 0.175 RESID 26 (V): N 120.104 120.104 119.493 0.611 RESID 26 (V): HA 4.342 4.342 4.674 -0.332 RESID 26 (V): C 174.564 174.564 175.824 -1.260 RESID 26 (V): CA 60.578 60.578 60.518 0.060 RESID 26 (V): CB 34.855 34.855 33.420 1.435 RESID 26 (V): H 9.290 9.290 8.213 1.077 RESID 27 (F): N 130.351 130.351 128.222 2.129 RESID 27 (F): HA 3.737 3.737 4.783 -1.046 RESID 27 (F): C 172.750 172.750 175.628 -2.878 RESID 27 (F): CA 58.906 58.906 58.391 0.515 RESID 27 (F): CB 40.230 40.230 38.480 1.750 RESID 27 (F): H 8.356 8.356 9.222 -0.866 RESID 28 (V): N 124.583 124.583 124.243 0.340 RESID 28 (V): HA 4.406 4.406 4.184 0.222 RESID 28 (V): C 170.415 170.415 173.756 -3.341 RESID 28 (V): CA 57.733 57.733 60.198 -2.465 RESID 28 (V): CB 34.375 34.375 34.681 -0.306 RESID 28 (V): H 7.738 7.738 8.476 -0.738 RESID 29 (H): N 127.671 127.671 122.455 5.216 RESID 29 (H): HA 4.762 4.762 5.296 -0.534 RESID 29 (H): C 177.292 177.292 176.373 0.919 RESID 29 (H): CA 55.860 55.860 53.093 2.767 RESID 29 (H): CB 33.550 33.550 32.118 1.432 RESID 29 (H): H 8.644 8.644 7.871 0.773 RESID 30 (F): N 123.263 123.263 121.565 1.698 RESID 30 (F): HA 4.031 4.031 4.143 -0.112 RESID 30 (F): C 176.013 176.013 176.724 -0.711 RESID 30 (F): CA 59.970 59.970 60.617 -0.647 RESID 30 (F): CB 37.320 37.320 38.210 -0.890 RESID 30 (F): H 8.293 8.293 8.175 0.118 RESID 31 (S): N 117.100 117.100 114.365 2.735 RESID 31 (S): HA 3.864 3.864 3.996 -0.132 RESID 31 (S): C 175.135 175.135 175.173 -0.038 RESID 31 (S): CA 59.831 59.831 59.158 0.673 RESID 31 (S): CB 62.609 62.609 62.650 -0.041 RESID 31 (S): H 7.604 7.604 7.491 0.113 RESID 32 (A): N 124.110 124.110 123.139 0.971 RESID 32 (A): HA 4.473 4.473 4.341 0.132 RESID 32 (A): C 177.521 177.521 176.040 1.481 RESID 32 (A): CA 52.214 52.214 52.037 0.177 RESID 32 (A): CB 20.954 20.954 19.437 1.517 RESID 32 (A): H 8.034 8.034 7.601 0.433 RESID 33 (I): N 119.895 119.895 119.552 0.343 RESID 33 (I): HA 3.870 3.870 4.026 -0.156 RESID 33 (I): C 175.648 175.648 175.531 0.117 RESID 33 (I): CA 62.335 62.335 61.334 1.001 RESID 33 (I): CB 37.897 37.897 38.453 -0.555 RESID 33 (I): H 7.420 7.420 7.133 0.287 RESID 34 (Q): N 127.419 127.419 127.728 -0.309 RESID 34 (Q): HA 4.329 4.329 4.615 -0.286 RESID 34 (Q): C 176.188 176.188 174.978 1.210 RESID 34 (Q): CA 55.470 55.470 54.808 0.662 RESID 34 (Q): CB 29.679 29.679 31.033 -1.354 RESID 34 (Q): H 8.756 8.756 8.448 0.308 RESID 35 (G): N 110.056 110.056 108.784 1.272 RESID 35 (G): C 173.464 173.464 173.426 0.038 RESID 35 (G): CA 44.582 44.582 44.972 -0.390 RESID 35 (G): H 8.413 8.413 8.542 -0.129 RESID 36 (D): N 119.951 119.951 120.257 -0.306 RESID 36 (D): HA 4.760 4.760 4.773 -0.013 RESID 36 (D): C 176.683 176.683 176.565 0.118 RESID 36 (D): CA 53.892 53.892 55.614 -1.722 RESID 36 (D): CB 41.969 41.969 42.411 -0.442 RESID 36 (D): H 8.318 8.318 9.238 -0.920 RESID 37 (G): N 108.637 108.637 107.107 1.530 RESID 37 (G): C 173.823 173.823 172.825 0.998 RESID 37 (G): CA 44.777 44.777 44.698 0.079 RESID 37 (G): H 8.328 8.328 7.906 0.422 RESID 38 (F): N 120.574 120.574 120.045 0.529 RESID 38 (F): HA 4.437 4.437 4.806 -0.369 RESID 38 (F): C 176.130 176.130 174.359 1.771 RESID 38 (F): CA 57.899 57.899 57.414 0.485 RESID 38 (F): CB 38.978 38.978 41.266 -2.288 RESID 38 (F): H 8.159 8.159 7.870 0.289 RESID 39 (K): N 125.210 125.210 121.090 4.120 RESID 39 (K): HA 4.219 4.219 4.542 -0.323 RESID 39 (K): C 174.139 174.139 176.139 -2.000 RESID 39 (K): CA 55.616 55.616 55.978 -0.362 RESID 39 (K): CB 32.390 32.390 33.153 -0.763 RESID 39 (K): H 8.281 8.281 8.549 -0.268 RESID 40 (S): N 113.646 113.646 113.788 -0.142 RESID 40 (S): HA 3.924 3.924 4.585 -0.661 RESID 40 (S): C 171.892 171.892 173.022 -1.130 RESID 40 (S): CA 56.418 56.418 56.614 -0.196 RESID 40 (S): CB 64.238 64.238 64.597 -0.359 RESID 40 (S): H 7.550 7.550 7.614 -0.064 RESID 41 (L): N 119.035 119.035 123.222 -4.187 RESID 41 (L): HA 4.387 4.387 4.523 -0.136 RESID 41 (L): C 174.127 174.127 175.776 -1.649 RESID 41 (L): CA 52.783 52.783 53.638 -0.855 RESID 41 (L): CB 45.968 45.968 43.747 2.221 RESID 41 (L): H 5.975 5.975 8.160 -2.185 RESID 42 (D): N 119.827 119.827 121.399 -1.572 RESID 42 (D): HA 4.833 4.833 4.887 -0.054 RESID 42 (D): C 175.645 175.645 175.984 -0.339 RESID 42 (D): CA 52.608 52.608 54.074 -1.466 RESID 42 (D): CB 42.801 42.801 42.172 0.629 RESID 42 (D): H 8.264 8.264 8.485 -0.221 RESID 43 (E): N 120.722 120.722 123.697 -2.975 RESID 43 (E): HA 3.546 3.546 4.251 -0.705 RESID 43 (E): C 177.348 177.348 177.404 -0.056 RESID 43 (E): CA 58.276 58.276 57.181 1.095 RESID 43 (E): CB 29.379 29.379 29.447 -0.068 RESID 43 (E): H 8.676 8.676 9.015 -0.339 RESID 44 (G): N 113.780 113.780 114.301 -0.521 RESID 44 (G): C 173.863 173.863 173.941 -0.078 RESID 44 (G): CA 44.865 44.865 44.848 0.017 RESID 44 (G): H 9.052 9.052 9.049 0.003 RESID 45 (Q): N 120.501 120.501 119.122 1.379 RESID 45 (Q): HA 4.161 4.161 4.505 -0.344 RESID 45 (Q): C 175.485 175.485 174.371 1.114 RESID 45 (Q): CA 55.902 55.902 54.892 1.010 RESID 45 (Q): CB 30.492 30.492 30.275 0.217 RESID 45 (Q): H 7.693 7.693 7.714 -0.021 RESID 46 (A): N 130.602 130.602 124.933 5.669 RESID 46 (A): HA 4.979 4.979 5.424 -0.445 RESID 46 (A): C 178.200 178.200 176.784 1.416 RESID 46 (A): CA 52.299 52.299 50.689 1.610 RESID 46 (A): CB 18.947 18.947 20.092 -1.145 RESID 46 (A): H 8.924 8.924 8.451 0.473 RESID 47 (V): N 115.106 115.106 118.532 -3.426 RESID 47 (V): HA 5.420 5.420 4.675 0.745 RESID 47 (V): C 175.545 175.545 174.304 1.241 RESID 47 (V): CA 58.798 58.798 59.389 -0.591 RESID 47 (V): CB 37.068 37.068 35.178 1.889 RESID 47 (V): H 8.705 8.705 9.101 -0.396 RESID 48 (T): N 112.990 112.990 117.176 -4.186 RESID 48 (T): HA 5.432 5.432 5.198 0.234 RESID 48 (T): C 173.871 173.871 173.873 -0.002 RESID 48 (T): CA 59.986 59.986 61.392 -1.406 RESID 48 (T): CB 71.181 71.181 71.044 0.137 RESID 48 (T): H 9.050 9.050 8.379 0.671 RESID 49 (F): N 115.845 115.845 119.775 -3.930 RESID 49 (F): HA 5.027 5.027 5.425 -0.398 RESID 49 (F): C 171.959 171.959 172.923 -0.964 RESID 49 (F): CA 56.433 56.433 56.373 0.060 RESID 49 (F): CB 39.766 39.766 41.636 -1.870 RESID 49 (F): H 8.148 8.148 8.887 -0.739 RESID 50 (D): N 118.155 118.155 120.086 -1.931 RESID 50 (D): HA 5.211 5.211 4.826 0.385 RESID 50 (D): C 175.646 175.646 174.357 1.289 RESID 50 (D): CA 52.596 52.596 53.573 -0.977 RESID 50 (D): CB 43.925 43.925 44.185 -0.260 RESID 50 (D): H 8.865 8.865 8.544 0.321 RESID 51 (V): N 120.517 120.517 123.099 -2.582 RESID 51 (V): HA 4.779 4.779 4.797 -0.018 RESID 51 (V): C 175.099 175.099 175.157 -0.058 RESID 51 (V): CA 61.697 61.697 61.202 0.495 RESID 51 (V): CB 33.946 33.946 33.857 0.089 RESID 51 (V): H 8.723 8.723 8.409 0.314 RESID 52 (E): N 127.198 127.198 129.388 -2.190 RESID 52 (E): HA 4.735 4.735 4.729 0.006 RESID 52 (E): C 175.139 175.139 176.000 -0.861 RESID 52 (E): CA 53.902 53.902 54.030 -0.128 RESID 52 (E): CB 32.655 32.655 32.469 0.185 RESID 52 (E): H 9.129 9.129 9.031 0.098 RESID 53 (E): N 123.170 123.170 123.148 0.022 RESID 53 (E): HA 4.328 4.328 4.323 0.005 RESID 53 (E): C 176.524 176.524 176.155 0.369 RESID 53 (E): CA 56.380 56.380 56.608 -0.228 RESID 53 (E): CB 29.500 29.500 30.705 -1.205 RESID 53 (E): H 8.726 8.726 8.742 -0.016 RESID 54 (G): N 112.491 112.491 109.568 2.923 RESID 54 (G): C 174.781 174.781 173.979 0.802 RESID 54 (G): CA 44.306 44.306 44.425 -0.119 RESID 54 (G): H 7.941 7.941 8.233 -0.292 RESID 55 (Q): N 122.070 122.070 118.026 4.044 RESID 55 (Q): HA 4.412 4.412 4.347 0.065 RESID 55 (Q): C 175.828 175.828 176.283 -0.455 RESID 55 (Q): CA 56.220 56.220 56.879 -0.659 RESID 55 (Q): CB 30.320 30.320 28.598 1.722 RESID 55 (Q): H 8.370 8.370 8.548 -0.178 RESID 56 (R): N 116.689 116.689 118.718 -2.029 RESID 56 (R): HA 4.328 4.328 4.531 -0.203 RESID 56 (R): C 175.537 175.537 175.979 -0.442 RESID 56 (R): CA 55.414 55.414 57.037 -1.623 RESID 56 (R): CB 29.717 29.717 32.586 -2.869 RESID 56 (R): H 8.518 8.518 8.083 0.435 RESID 57 (G): N 108.606 108.606 108.688 -0.082 RESID 57 (G): C 171.735 171.735 172.084 -0.349 RESID 57 (G): CA 44.524 44.524 43.976 0.548 RESID 57 (G): H 7.475 7.475 7.729 -0.254 RESID 58 (P): HA 4.777 4.777 5.031 -0.254 RESID 58 (P): C 176.667 176.667 176.165 0.502 RESID 58 (P): CA 63.276 63.276 62.493 0.783 RESID 58 (P): CB 32.565 32.565 32.832 -0.267 RESID 59 (Q): N 121.103 121.103 120.361 0.742 RESID 59 (Q): HA 5.293 5.293 5.133 0.160 RESID 59 (Q): C 173.637 173.637 174.537 -0.900 RESID 59 (Q): CA 53.776 53.776 53.374 0.402 RESID 59 (Q): CB 32.282 32.282 32.261 0.021 RESID 59 (Q): H 9.155 9.155 8.802 0.353 RESID 60 (A): N 123.710 123.710 123.104 0.606 RESID 60 (A): HA 4.925 4.925 4.777 0.148 RESID 60 (A): C 176.239 176.239 175.739 0.500 RESID 60 (A): CA 51.002 51.002 50.856 0.146 RESID 60 (A): CB 20.531 20.531 19.512 1.019 RESID 60 (A): H 8.811 8.811 8.625 0.186 RESID 61 (A): N 123.711 123.711 125.851 -2.140 RESID 61 (A): HA 4.693 4.693 4.597 0.096 RESID 61 (A): C 175.918 175.918 175.823 0.095 RESID 61 (A): CA 50.312 50.312 50.942 -0.630 RESID 61 (A): CB 23.027 23.027 22.801 0.226 RESID 61 (A): H 9.201 9.201 8.875 0.326 RESID 62 (N): N 118.664 118.664 118.576 0.088 RESID 62 (N): HA 4.247 4.247 4.322 -0.075 RESID 62 (N): C 173.741 173.741 173.887 -0.146 RESID 62 (N): CA 53.826 53.826 54.011 -0.185 RESID 62 (N): CB 37.320 37.320 37.116 0.204 RESID 62 (N): H 9.337 9.337 8.778 0.559 RESID 63 (V): N 117.105 117.105 121.763 -4.658 RESID 63 (V): HA 4.456 4.456 4.441 0.015 RESID 63 (V): C 175.457 175.457 175.618 -0.161 RESID 63 (V): CA 62.869 62.869 61.816 1.053 RESID 63 (V): CB 31.536 31.536 31.100 0.436 RESID 63 (V): H 8.090 8.090 7.997 0.093 RESID 64 (Q): N 126.653 126.653 128.384 -1.731 RESID 64 (Q): HA 4.790 4.790 4.435 0.355 RESID 64 (Q): C 175.304 175.304 174.601 0.703 RESID 64 (Q): CA 53.742 53.742 54.775 -1.033 RESID 64 (Q): CB 32.370 32.370 30.890 1.480 RESID 64 (Q): H 9.052 9.052 8.687 0.365 RESID 65 (K): N 122.351 122.351 126.862 -4.511 RESID 65 (K): HA 4.273 4.273 4.176 0.097 RESID 65 (K): C 175.514 175.514 175.616 -0.102 RESID 65 (K): CA 57.989 57.989 55.752 2.237 RESID 65 (K): CB 32.708 32.708 32.219 0.489 RESID 65 (K): H 8.628 8.628 8.647 -0.019 N HA C CA CB H RESID 3 (Q): -5.672 0.105 1.716 -0.196 0.093 -0.339 RESID 4 (G): -3.471 ----- -0.222 0.585 ----- -0.216 RESID 5 (T): -2.817 -0.018 -0.839 -1.527 1.349 0.156 RESID 6 (V): -2.294 -0.397 -0.740 1.391 0.987 -0.086 RESID 7 (K): 4.582 -0.183 -0.152 0.052 0.818 0.759 RESID 8 (W): -8.031 -0.189 0.395 -1.319 -0.906 -0.699 RESID 9 (F): -1.247 -0.439 -0.482 4.082 0.918 2.074 RESID 10 (N): 5.219 0.483 -1.415 -1.188 2.306 -0.471 RESID 11 (A): 3.244 0.006 -0.020 0.209 0.007 1.633 RESID 12 (E): 0.648 -0.053 0.504 0.420 -0.121 -0.147 RESID 13 (K): 0.367 -0.230 0.213 0.666 0.300 -0.102 RESID 14 (G): -0.180 ----- -0.745 1.181 ----- 0.144 RESID 15 (F): -6.198 -0.809 -2.977 -0.998 -1.490 -0.935 RESID 16 (G): -0.516 ----- -1.337 -0.490 ----- -0.247 RESID 17 (F): -3.516 -0.337 -0.389 0.164 2.638 -1.178 RESID 18 (I): 1.204 -0.347 -0.134 -0.342 0.391 0.497 RESID 19 (E): 1.910 -0.099 -0.651 0.419 -0.103 0.308 RESID 20 (R): -2.810 -0.276 -0.788 -0.973 2.084 1.228 RESID 21 (E): -0.214 -0.034 -0.122 -0.266 0.062 0.301 RESID 22 (N): -0.855 0.046 0.040 -0.312 -0.320 -0.293 RESID 23 (G): 1.199 ----- 1.015 -0.341 ----- 0.124 RESID 24 (D): 1.056 -0.245 1.433 1.156 -1.954 0.014 RESID 25 (D): 2.367 0.559 1.890 -0.720 1.973 0.175 RESID 26 (V): 0.611 -0.332 -1.260 0.060 1.435 1.077 RESID 27 (F): 2.129 -1.046 -2.878 0.515 1.750 -0.866 RESID 28 (V): 0.340 0.222 -3.341 -2.465 -0.306 -0.738 RESID 29 (H): 5.216 -0.534 0.919 2.767 1.432 0.773 RESID 30 (F): 1.698 -0.112 -0.711 -0.647 -0.890 0.118 RESID 31 (S): 2.735 -0.132 -0.038 0.673 -0.041 0.113 RESID 32 (A): 0.971 0.132 1.481 0.177 1.517 0.433 RESID 33 (I): 0.343 -0.156 0.117 1.001 -0.555 0.287 RESID 34 (Q): -0.309 -0.286 1.210 0.662 -1.354 0.308 RESID 35 (G): 1.272 ----- 0.038 -0.390 ----- -0.129 RESID 36 (D): -0.306 -0.013 0.118 -1.722 -0.442 -0.920 RESID 37 (G): 1.530 ----- 0.998 0.079 ----- 0.422 RESID 38 (F): 0.529 -0.369 1.771 0.485 -2.288 0.289 RESID 39 (K): 4.120 -0.323 -2.000 -0.362 -0.763 -0.268 RESID 40 (S): -0.142 -0.661 -1.130 -0.196 -0.359 -0.064 RESID 41 (L): -4.187 -0.136 -1.649 -0.855 2.221 -2.185 RESID 42 (D): -1.572 -0.054 -0.339 -1.466 0.629 -0.221 RESID 43 (E): -2.975 -0.705 -0.056 1.095 -0.068 -0.339 RESID 44 (G): -0.521 ----- -0.078 0.017 ----- 0.003 RESID 45 (Q): 1.379 -0.344 1.114 1.010 0.217 -0.021 RESID 46 (A): 5.669 -0.445 1.416 1.610 -1.145 0.473 RESID 47 (V): -3.426 0.745 1.241 -0.591 1.889 -0.396 RESID 48 (T): -4.186 0.234 -0.002 -1.406 0.137 0.671 RESID 49 (F): -3.930 -0.398 -0.964 0.060 -1.870 -0.739 RESID 50 (D): -1.931 0.385 1.289 -0.977 -0.260 0.321 RESID 51 (V): -2.582 -0.018 -0.058 0.495 0.089 0.314 RESID 52 (E): -2.190 0.006 -0.861 -0.128 0.185 0.098 RESID 53 (E): 0.022 0.005 0.369 -0.228 -1.205 -0.016 RESID 54 (G): 2.923 ----- 0.802 -0.119 ----- -0.292 RESID 55 (Q): 4.044 0.065 -0.455 -0.659 1.722 -0.178 RESID 56 (R): -2.029 -0.203 -0.442 -1.623 -2.869 0.435 RESID 57 (G): -0.082 ----- -0.349 0.548 ----- -0.254 RESID 58 (P): ----- -0.254 0.502 0.783 -0.267 ----- RESID 59 (Q): 0.742 0.160 -0.900 0.402 0.021 0.353 RESID 60 (A): 0.606 0.148 0.500 0.146 1.019 0.186 RESID 61 (A): -2.140 0.096 0.095 -0.630 0.226 0.326 RESID 62 (N): 0.088 -0.075 -0.146 -0.185 0.204 0.559 RESID 63 (V): -4.658 0.015 -0.161 1.053 0.436 0.093 RESID 64 (Q): -1.731 0.355 0.703 -1.033 1.480 0.365 RESID 65 (K): -4.511 0.097 -0.102 2.237 0.489 -0.019 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 62 Average Difference: 0.362 +/- 2.907 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 73 Average Difference: 0.086 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.087 ppm Count: 64 Average Difference: 0.109 +/- 1.090 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 63 Average Difference: -0.029 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 1.483 ppm Count: 55 Average Difference: -0.093 +/- 1.493 ppm DATA CS_STAT_INFO HN RMS: 0.637 ppm Count: 62 Average Difference: -0.050 +/- 0.640 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.952 -0.568 RESID 2 (E): C 174.000 174.000 174.760 -0.760 RESID 2 (E): CB 26.750 26.750 33.193 -6.443 RESID 3 (Q): N 116.986 116.986 118.447 -1.461 RESID 3 (Q): HA 5.164 5.164 4.900 0.264 RESID 3 (Q): C 175.957 175.957 174.750 1.207 RESID 3 (Q): CA 54.114 54.114 54.846 -0.732 RESID 3 (Q): CB 31.857 31.857 32.775 -0.918 RESID 3 (Q): H 8.207 8.207 8.589 -0.382 RESID 4 (G): N 108.379 108.379 110.529 -2.150 RESID 4 (G): C 172.211 172.211 172.376 -0.165 RESID 4 (G): CA 45.669 45.669 45.240 0.429 RESID 4 (G): H 8.672 8.672 9.216 -0.544 RESID 5 (T): N 114.215 114.215 118.695 -4.480 RESID 5 (T): HA 5.236 5.236 4.917 0.319 RESID 5 (T): C 174.086 174.086 174.634 -0.548 RESID 5 (T): CA 59.981 59.981 61.976 -1.995 RESID 5 (T): CB 71.675 71.675 70.118 1.557 RESID 5 (T): H 8.544 8.544 8.464 0.080 RESID 6 (V): N 125.567 125.567 128.386 -2.819 RESID 6 (V): HA 3.553 3.553 3.768 -0.215 RESID 6 (V): C 175.510 175.510 175.663 -0.153 RESID 6 (V): CA 64.827 64.827 63.919 0.908 RESID 6 (V): CB 31.691 31.691 30.408 1.283 RESID 6 (V): H 8.859 8.859 8.773 0.086 RESID 7 (K): N 135.119 135.119 130.305 4.814 RESID 7 (K): HA 4.285 4.285 4.312 -0.027 RESID 7 (K): C 176.029 176.029 175.973 0.056 RESID 7 (K): CA 58.549 58.549 58.694 -0.145 RESID 7 (K): CB 34.865 34.865 34.298 0.567 RESID 7 (K): H 9.279 9.279 8.946 0.333 RESID 8 (W): N 111.492 111.492 119.800 -8.308 RESID 8 (W): HA 4.615 4.615 5.058 -0.443 RESID 8 (W): C 173.607 173.607 173.964 -0.357 RESID 8 (W): CA 56.060 56.060 56.691 -0.631 RESID 8 (W): CB 31.013 31.013 32.342 -1.329 RESID 8 (W): H 7.437 7.437 7.942 -0.505 RESID 9 (F): N 120.978 120.978 127.289 -6.311 RESID 9 (F): HA 4.232 4.232 4.651 -0.419 RESID 9 (F): C 172.478 172.478 173.999 -1.521 RESID 9 (F): CA 59.188 59.188 55.872 3.316 RESID 9 (F): CB 42.218 42.218 40.476 1.742 RESID 9 (F): H 9.254 9.254 9.616 -0.362 RESID 10 (N): N 127.135 127.135 124.571 2.564 RESID 10 (N): HA 4.813 4.813 3.560 1.253 RESID 10 (N): C 174.155 174.155 174.919 -0.764 RESID 10 (N): CA 51.532 51.532 52.162 -0.630 RESID 10 (N): CB 39.340 39.340 36.069 3.271 RESID 10 (N): H 8.220 8.220 7.214 1.006 RESID 11 (A): N 128.688 128.688 125.336 3.352 RESID 11 (A): HA 4.059 4.059 3.964 0.095 RESID 11 (A): C 178.815 178.815 178.397 0.418 RESID 11 (A): CA 54.572 54.572 54.688 -0.116 RESID 11 (A): CB 18.704 18.704 18.959 -0.255 RESID 11 (A): H 9.043 9.043 7.655 1.388 RESID 12 (E): N 117.999 117.999 116.271 1.728 RESID 12 (E): HA 4.033 4.033 4.211 -0.178 RESID 12 (E): C 178.348 178.348 177.259 1.089 RESID 12 (E): CA 59.047 59.047 57.908 1.139 RESID 12 (E): CB 29.281 29.281 28.926 0.355 RESID 12 (E): H 8.121 8.121 8.381 -0.260 RESID 13 (K): N 116.143 116.143 116.549 -0.406 RESID 13 (K): HA 4.236 4.236 4.464 -0.228 RESID 13 (K): C 177.411 177.411 176.950 0.461 RESID 13 (K): CA 56.407 56.407 55.569 0.838 RESID 13 (K): CB 33.883 33.883 33.802 0.081 RESID 13 (K): H 7.562 7.562 7.493 0.069 RESID 14 (G): N 107.674 107.674 107.916 -0.242 RESID 14 (G): C 172.411 172.411 172.756 -0.345 RESID 14 (G): CA 46.460 46.460 45.269 1.191 RESID 14 (G): H 8.178 8.178 7.964 0.214 RESID 15 (F): N 112.634 112.634 117.790 -5.156 RESID 15 (F): HA 5.044 5.044 5.131 -0.087 RESID 15 (F): C 171.846 171.846 173.677 -1.831 RESID 15 (F): CA 55.320 55.320 56.134 -0.814 RESID 15 (F): CB 41.882 41.882 42.730 -0.848 RESID 15 (F): H 6.655 6.655 7.256 -0.601 RESID 16 (G): N 105.546 105.546 105.265 0.281 RESID 16 (G): C 170.465 170.465 171.781 -1.316 RESID 16 (G): CA 45.210 45.210 44.111 1.099 RESID 16 (G): H 8.018 8.018 8.144 -0.126 RESID 17 (F): N 114.706 114.706 119.758 -5.052 RESID 17 (F): HA 5.169 5.169 5.321 -0.152 RESID 17 (F): C 174.567 174.567 175.009 -0.442 RESID 17 (F): CA 56.740 56.740 56.157 0.584 RESID 17 (F): CB 45.922 45.922 42.471 3.451 RESID 17 (F): H 7.746 7.746 9.060 -1.314 RESID 18 (I): N 122.670 122.670 122.085 0.585 RESID 18 (I): HA 4.135 4.135 4.637 -0.502 RESID 18 (I): C 174.418 174.418 174.243 0.175 RESID 18 (I): CA 59.917 59.917 60.102 -0.186 RESID 18 (I): CB 41.519 41.519 41.361 0.158 RESID 18 (I): H 9.414 9.414 9.078 0.336 RESID 19 (E): N 126.801 126.801 127.286 -0.485 RESID 19 (E): HA 4.930 4.930 4.752 0.178 RESID 19 (E): C 175.136 175.136 174.646 0.490 RESID 19 (E): CA 55.031 55.031 55.040 -0.009 RESID 19 (E): CB 32.398 32.398 32.117 0.281 RESID 19 (E): H 9.271 9.271 8.848 0.423 RESID 20 (R): N 123.599 123.599 126.522 -2.923 RESID 20 (R): HA 4.169 4.169 4.700 -0.531 RESID 20 (R): C 176.313 176.313 177.221 -0.908 RESID 20 (R): CA 55.071 55.071 54.519 0.552 RESID 20 (R): CB 33.049 33.049 33.188 -0.139 RESID 20 (R): H 9.427 9.427 8.735 0.692 RESID 21 (E): N 121.362 121.362 121.365 -0.003 RESID 21 (E): HA 4.123 4.123 4.181 -0.058 RESID 21 (E): C 177.242 177.242 176.747 0.495 RESID 21 (E): CA 58.758 58.758 58.773 -0.015 RESID 21 (E): CB 29.867 29.867 28.836 1.031 RESID 21 (E): H 9.065 9.065 9.033 0.032 RESID 22 (N): N 115.125 115.125 115.040 0.085 RESID 22 (N): HA 4.757 4.757 4.874 -0.117 RESID 22 (N): C 174.890 174.890 174.729 0.161 RESID 22 (N): CA 53.260 53.260 53.158 0.102 RESID 22 (N): CB 39.030 39.030 38.880 0.150 RESID 22 (N): H 8.280 8.280 7.719 0.561 RESID 23 (G): N 107.628 107.628 108.853 -1.225 RESID 23 (G): C 173.040 173.040 172.534 0.506 RESID 23 (G): CA 44.629 44.629 44.769 -0.140 RESID 23 (G): H 7.875 7.875 7.864 0.011 RESID 24 (D): N 119.673 119.673 120.637 -0.964 RESID 24 (D): HA 4.626 4.626 4.809 -0.183 RESID 24 (D): C 175.861 175.861 174.865 0.996 RESID 24 (D): CA 54.066 54.066 52.457 1.609 RESID 24 (D): CB 41.687 41.687 39.736 1.951 RESID 24 (D): H 8.388 8.388 8.547 -0.159 RESID 25 (D): N 120.475 120.475 119.594 0.881 RESID 25 (D): HA 5.033 5.033 4.638 0.395 RESID 25 (D): C 176.182 176.182 176.108 0.074 RESID 25 (D): CA 54.860 54.860 53.384 1.476 RESID 25 (D): CB 42.299 42.299 42.323 -0.024 RESID 25 (D): H 8.615 8.615 7.663 0.952 RESID 26 (V): N 120.104 120.104 121.669 -1.565 RESID 26 (V): HA 4.342 4.342 4.369 -0.027 RESID 26 (V): C 174.564 174.564 175.045 -0.481 RESID 26 (V): CA 60.578 60.578 62.302 -1.724 RESID 26 (V): CB 34.855 34.855 31.914 2.941 RESID 26 (V): H 9.290 9.290 7.449 1.841 RESID 27 (F): N 130.351 130.351 128.381 1.970 RESID 27 (F): HA 3.737 3.737 5.318 -1.581 RESID 27 (F): C 172.750 172.750 175.447 -2.697 RESID 27 (F): CA 58.906 58.906 57.620 1.286 RESID 27 (F): CB 40.230 40.230 41.075 -0.845 RESID 27 (F): H 8.356 8.356 8.819 -0.463 RESID 28 (V): N 124.583 124.583 113.947 10.636 RESID 28 (V): HA 4.406 4.406 4.750 -0.344 RESID 28 (V): C 170.415 170.415 173.964 -3.549 RESID 28 (V): CA 57.733 57.733 59.996 -2.263 RESID 28 (V): CB 34.375 34.375 35.122 -0.747 RESID 28 (V): H 7.738 7.738 8.519 -0.781 RESID 29 (H): N 127.671 127.671 122.183 5.488 RESID 29 (H): HA 4.762 4.762 4.941 -0.179 RESID 29 (H): C 177.292 177.292 175.711 1.581 RESID 29 (H): CA 55.860 55.860 55.718 0.142 RESID 29 (H): CB 33.550 33.550 33.690 -0.140 RESID 29 (H): H 8.644 8.644 8.747 -0.103 RESID 30 (F): N 123.263 123.263 119.772 3.491 RESID 30 (F): HA 4.031 4.031 4.273 -0.242 RESID 30 (F): C 176.013 176.013 176.705 -0.692 RESID 30 (F): CA 59.970 59.970 60.702 -0.732 RESID 30 (F): CB 37.320 37.320 38.654 -1.334 RESID 30 (F): H 8.293 8.293 8.111 0.182 RESID 31 (S): N 117.100 117.100 114.695 2.405 RESID 31 (S): HA 3.864 3.864 4.296 -0.432 RESID 31 (S): C 175.135 175.135 175.016 0.119 RESID 31 (S): CA 59.831 59.831 60.672 -0.841 RESID 31 (S): CB 62.609 62.609 63.240 -0.631 RESID 31 (S): H 7.604 7.604 8.442 -0.838 RESID 32 (A): N 124.110 124.110 122.681 1.429 RESID 32 (A): HA 4.473 4.473 4.634 -0.161 RESID 32 (A): C 177.521 177.521 176.649 0.872 RESID 32 (A): CA 52.214 52.214 52.098 0.116 RESID 32 (A): CB 20.954 20.954 20.268 0.686 RESID 32 (A): H 8.034 8.034 7.838 0.196 RESID 33 (I): N 119.895 119.895 120.041 -0.146 RESID 33 (I): HA 3.870 3.870 3.917 -0.047 RESID 33 (I): C 175.648 175.648 175.184 0.464 RESID 33 (I): CA 62.335 62.335 61.083 1.252 RESID 33 (I): CB 37.897 37.897 39.039 -1.142 RESID 33 (I): H 7.420 7.420 7.376 0.044 RESID 34 (Q): N 127.419 127.419 127.020 0.399 RESID 34 (Q): HA 4.329 4.329 4.415 -0.086 RESID 34 (Q): C 176.188 176.188 174.824 1.364 RESID 34 (Q): CA 55.470 55.470 55.550 -0.080 RESID 34 (Q): CB 29.679 29.679 29.858 -0.179 RESID 34 (Q): H 8.756 8.756 8.322 0.434 RESID 35 (G): N 110.056 110.056 106.622 3.434 RESID 35 (G): C 173.464 173.464 174.142 -0.678 RESID 35 (G): CA 44.582 44.582 44.749 -0.168 RESID 35 (G): H 8.413 8.413 8.327 0.086 RESID 36 (D): N 119.951 119.951 118.597 1.354 RESID 36 (D): HA 4.760 4.760 4.354 0.406 RESID 36 (D): C 176.683 176.683 176.550 0.133 RESID 36 (D): CA 53.892 53.892 56.173 -2.281 RESID 36 (D): CB 41.969 41.969 40.260 1.709 RESID 36 (D): H 8.318 8.318 8.570 -0.252 RESID 37 (G): N 108.637 108.637 106.156 2.481 RESID 37 (G): C 173.823 173.823 173.721 0.102 RESID 37 (G): CA 44.777 44.777 45.197 -0.420 RESID 37 (G): H 8.328 8.328 8.233 0.095 RESID 38 (F): N 120.574 120.574 121.668 -1.094 RESID 38 (F): HA 4.437 4.437 4.727 -0.290 RESID 38 (F): C 176.130 176.130 175.167 0.963 RESID 38 (F): CA 57.899 57.899 57.056 0.843 RESID 38 (F): CB 38.978 38.978 41.252 -2.274 RESID 38 (F): H 8.159 8.159 7.528 0.631 RESID 39 (K): N 125.210 125.210 122.200 3.010 RESID 39 (K): HA 4.219 4.219 4.520 -0.301 RESID 39 (K): C 174.139 174.139 176.098 -1.959 RESID 39 (K): CA 55.616 55.616 56.227 -0.611 RESID 39 (K): CB 32.390 32.390 33.163 -0.773 RESID 39 (K): H 8.281 8.281 8.604 -0.323 RESID 40 (S): N 113.646 113.646 113.673 -0.027 RESID 40 (S): HA 3.924 3.924 4.661 -0.737 RESID 40 (S): C 171.892 171.892 173.003 -1.111 RESID 40 (S): CA 56.418 56.418 57.567 -1.149 RESID 40 (S): CB 64.238 64.238 65.646 -1.408 RESID 40 (S): H 7.550 7.550 7.726 -0.176 RESID 41 (L): N 119.035 119.035 122.145 -3.110 RESID 41 (L): HA 4.387 4.387 4.635 -0.248 RESID 41 (L): C 174.127 174.127 175.596 -1.469 RESID 41 (L): CA 52.783 52.783 53.449 -0.666 RESID 41 (L): CB 45.968 45.968 44.253 1.715 RESID 41 (L): H 5.975 5.975 8.109 -2.134 RESID 42 (D): N 119.827 119.827 121.537 -1.710 RESID 42 (D): HA 4.833 4.833 4.679 0.154 RESID 42 (D): C 175.645 175.645 175.549 0.096 RESID 42 (D): CA 52.608 52.608 53.895 -1.286 RESID 42 (D): CB 42.801 42.801 41.377 1.424 RESID 42 (D): H 8.264 8.264 8.505 -0.241 RESID 43 (E): N 120.722 120.722 124.614 -3.892 RESID 43 (E): HA 3.546 3.546 3.954 -0.408 RESID 43 (E): C 177.348 177.348 177.157 0.191 RESID 43 (E): CA 58.276 58.276 57.827 0.449 RESID 43 (E): CB 29.379 29.379 29.303 0.076 RESID 43 (E): H 8.676 8.676 8.925 -0.249 RESID 44 (G): N 113.780 113.780 114.546 -0.766 RESID 44 (G): C 173.863 173.863 173.644 0.219 RESID 44 (G): CA 44.865 44.865 44.691 0.173 RESID 44 (G): H 9.052 9.052 8.945 0.107 RESID 45 (Q): N 120.501 120.501 118.917 1.584 RESID 45 (Q): HA 4.161 4.161 4.589 -0.428 RESID 45 (Q): C 175.485 175.485 174.167 1.318 RESID 45 (Q): CA 55.902 55.902 54.231 1.671 RESID 45 (Q): CB 30.492 30.492 30.826 -0.334 RESID 45 (Q): H 7.693 7.693 7.730 -0.037 RESID 46 (A): N 130.602 130.602 124.619 5.983 RESID 46 (A): HA 4.979 4.979 5.020 -0.041 RESID 46 (A): C 178.200 178.200 176.468 1.732 RESID 46 (A): CA 52.299 52.299 51.065 1.234 RESID 46 (A): CB 18.947 18.947 19.836 -0.889 RESID 46 (A): H 8.924 8.924 8.502 0.422 RESID 47 (V): N 115.106 115.106 118.810 -3.704 RESID 47 (V): HA 5.420 5.420 4.569 0.851 RESID 47 (V): C 175.545 175.545 174.962 0.583 RESID 47 (V): CA 58.798 58.798 60.315 -1.517 RESID 47 (V): CB 37.068 37.068 35.337 1.731 RESID 47 (V): H 8.705 8.705 9.195 -0.490 RESID 48 (T): N 112.990 112.990 118.634 -5.644 RESID 48 (T): HA 5.432 5.432 4.786 0.646 RESID 48 (T): C 173.871 173.871 173.402 0.469 RESID 48 (T): CA 59.986 59.986 63.364 -3.377 RESID 48 (T): CB 71.181 71.181 69.406 1.775 RESID 48 (T): H 9.050 9.050 8.767 0.283 RESID 49 (F): N 115.845 115.845 124.425 -8.580 RESID 49 (F): HA 5.027 5.027 5.385 -0.358 RESID 49 (F): C 171.959 171.959 173.831 -1.872 RESID 49 (F): CA 56.433 56.433 57.156 -0.723 RESID 49 (F): CB 39.766 39.766 44.241 -4.475 RESID 49 (F): H 8.148 8.148 9.231 -1.083 RESID 50 (D): N 118.155 118.155 122.827 -4.672 RESID 50 (D): HA 5.211 5.211 4.966 0.245 RESID 50 (D): C 175.646 175.646 174.331 1.315 RESID 50 (D): CA 52.596 52.596 53.263 -0.666 RESID 50 (D): CB 43.925 43.925 42.862 1.063 RESID 50 (D): H 8.865 8.865 8.851 0.014 RESID 51 (V): N 120.517 120.517 125.912 -5.395 RESID 51 (V): HA 4.779 4.779 4.464 0.315 RESID 51 (V): C 175.099 175.099 174.964 0.135 RESID 51 (V): CA 61.697 61.697 61.052 0.645 RESID 51 (V): CB 33.946 33.946 34.433 -0.487 RESID 51 (V): H 8.723 8.723 8.546 0.177 RESID 52 (E): N 127.198 127.198 128.097 -0.899 RESID 52 (E): HA 4.735 4.735 4.627 0.108 RESID 52 (E): C 175.139 175.139 174.798 0.341 RESID 52 (E): CA 53.902 53.902 54.633 -0.731 RESID 52 (E): CB 32.655 32.655 33.395 -0.741 RESID 52 (E): H 9.129 9.129 9.094 0.035 RESID 53 (E): N 123.170 123.170 122.796 0.374 RESID 53 (E): HA 4.328 4.328 4.459 -0.131 RESID 53 (E): C 176.524 176.524 176.010 0.514 RESID 53 (E): CA 56.380 56.380 56.337 0.043 RESID 53 (E): CB 29.500 29.500 29.864 -0.364 RESID 53 (E): H 8.726 8.726 8.629 0.097 RESID 54 (G): N 112.491 112.491 112.481 0.010 RESID 54 (G): C 174.781 174.781 174.163 0.618 RESID 54 (G): CA 44.306 44.306 44.173 0.133 RESID 54 (G): H 7.941 7.941 8.055 -0.114 RESID 55 (Q): N 122.070 122.070 121.847 0.223 RESID 55 (Q): HA 4.412 4.412 4.274 0.138 RESID 55 (Q): C 175.828 175.828 175.571 0.257 RESID 55 (Q): CA 56.220 56.220 56.679 -0.459 RESID 55 (Q): CB 30.320 30.320 27.742 2.578 RESID 55 (Q): H 8.370 8.370 8.698 -0.328 RESID 56 (R): N 116.689 116.689 117.409 -0.720 RESID 56 (R): HA 4.328 4.328 4.410 -0.082 RESID 56 (R): C 175.537 175.537 175.602 -0.065 RESID 56 (R): CA 55.414 55.414 56.426 -1.012 RESID 56 (R): CB 29.717 29.717 30.823 -1.106 RESID 56 (R): H 8.518 8.518 8.672 -0.154 RESID 57 (G): N 108.606 108.606 109.869 -1.263 RESID 57 (G): C 171.735 171.735 171.622 0.113 RESID 57 (G): CA 44.524 44.524 45.117 -0.593 RESID 57 (G): H 7.475 7.475 7.473 0.002 RESID 58 (P): HA 4.777 4.777 4.764 0.013 RESID 58 (P): C 176.667 176.667 175.743 0.924 RESID 58 (P): CA 63.276 63.276 62.543 0.733 RESID 58 (P): CB 32.565 32.565 31.917 0.648 RESID 59 (Q): N 121.103 121.103 123.754 -2.651 RESID 59 (Q): HA 5.293 5.293 5.263 0.030 RESID 59 (Q): C 173.637 173.637 174.285 -0.648 RESID 59 (Q): CA 53.776 53.776 53.368 0.408 RESID 59 (Q): CB 32.282 32.282 32.221 0.061 RESID 59 (Q): H 9.155 9.155 8.656 0.499 RESID 60 (A): N 123.710 123.710 125.013 -1.303 RESID 60 (A): HA 4.925 4.925 4.640 0.285 RESID 60 (A): C 176.239 176.239 175.613 0.626 RESID 60 (A): CA 51.002 51.002 50.723 0.279 RESID 60 (A): CB 20.531 20.531 20.283 0.248 RESID 60 (A): H 8.811 8.811 8.853 -0.042 RESID 61 (A): N 123.711 123.711 125.689 -1.978 RESID 61 (A): HA 4.693 4.693 4.897 -0.204 RESID 61 (A): C 175.918 175.918 175.779 0.139 RESID 61 (A): CA 50.312 50.312 49.882 0.430 RESID 61 (A): CB 23.027 23.027 22.845 0.182 RESID 61 (A): H 9.201 9.201 8.937 0.264 RESID 62 (N): N 118.664 118.664 115.689 2.975 RESID 62 (N): HA 4.247 4.247 4.312 -0.065 RESID 62 (N): C 173.741 173.741 173.877 -0.136 RESID 62 (N): CA 53.826 53.826 54.100 -0.274 RESID 62 (N): CB 37.320 37.320 37.102 0.218 RESID 62 (N): H 9.337 9.337 8.892 0.445 RESID 63 (V): N 117.105 117.105 121.028 -3.923 RESID 63 (V): HA 4.456 4.456 3.468 0.988 RESID 63 (V): C 175.457 175.457 175.740 -0.283 RESID 63 (V): CA 62.869 62.869 62.025 0.844 RESID 63 (V): CB 31.536 31.536 31.494 0.042 RESID 63 (V): H 8.090 8.090 7.800 0.290 RESID 64 (Q): N 126.653 126.653 126.403 0.250 RESID 64 (Q): HA 4.790 4.790 4.558 0.232 RESID 64 (Q): C 175.304 175.304 174.197 1.107 RESID 64 (Q): CA 53.742 53.742 54.140 -0.398 RESID 64 (Q): CB 32.370 32.370 33.192 -0.822 RESID 64 (Q): H 9.052 9.052 8.726 0.326 RESID 65 (K): N 122.351 122.351 127.669 -5.318 RESID 65 (K): HA 4.273 4.273 4.098 0.175 RESID 65 (K): C 175.514 175.514 175.134 0.380 RESID 65 (K): CA 57.989 57.989 56.429 1.560 RESID 65 (K): CB 32.708 32.708 33.071 -0.363 RESID 65 (K): H 8.628 8.628 8.700 -0.072 N HA C CA CB H RESID 3 (Q): -1.461 0.264 1.207 -0.732 -0.918 -0.382 RESID 4 (G): -2.150 ----- -0.165 0.429 ----- -0.544 RESID 5 (T): -4.480 0.319 -0.548 -1.995 1.557 0.080 RESID 6 (V): -2.819 -0.215 -0.153 0.908 1.283 0.086 RESID 7 (K): 4.814 -0.027 0.056 -0.145 0.567 0.333 RESID 8 (W): -8.308 -0.443 -0.357 -0.631 -1.329 -0.505 RESID 9 (F): -6.311 -0.419 -1.521 3.316 1.742 -0.362 RESID 10 (N): 2.564 1.253 -0.764 -0.630 3.271 1.006 RESID 11 (A): 3.352 0.095 0.418 -0.116 -0.255 1.388 RESID 12 (E): 1.728 -0.178 1.089 1.139 0.355 -0.260 RESID 13 (K): -0.406 -0.228 0.461 0.838 0.081 0.069 RESID 14 (G): -0.242 ----- -0.345 1.191 ----- 0.214 RESID 15 (F): -5.156 -0.087 -1.831 -0.814 -0.848 -0.601 RESID 16 (G): 0.281 ----- -1.316 1.099 ----- -0.126 RESID 17 (F): -5.052 -0.152 -0.442 0.584 3.451 -1.314 RESID 18 (I): 0.585 -0.502 0.175 -0.186 0.158 0.336 RESID 19 (E): -0.485 0.178 0.490 -0.009 0.281 0.423 RESID 20 (R): -2.923 -0.531 -0.908 0.552 -0.139 0.692 RESID 21 (E): -0.003 -0.058 0.495 -0.015 1.031 0.032 RESID 22 (N): 0.085 -0.117 0.161 0.102 0.150 0.561 RESID 23 (G): -1.225 ----- 0.506 -0.140 ----- 0.011 RESID 24 (D): -0.964 -0.183 0.996 1.609 1.951 -0.159 RESID 25 (D): 0.881 0.395 0.074 1.476 -0.024 0.952 RESID 26 (V): -1.565 -0.027 -0.481 -1.724 2.941 1.841 RESID 27 (F): 1.970 -1.581 -2.697 1.286 -0.845 -0.463 RESID 28 (V): 10.636 -0.344 -3.549 -2.263 -0.747 -0.781 RESID 29 (H): 5.488 -0.179 1.581 0.142 -0.140 -0.103 RESID 30 (F): 3.491 -0.242 -0.692 -0.732 -1.334 0.182 RESID 31 (S): 2.405 -0.432 0.119 -0.841 -0.631 -0.838 RESID 32 (A): 1.429 -0.161 0.872 0.116 0.686 0.196 RESID 33 (I): -0.146 -0.047 0.464 1.252 -1.142 0.044 RESID 34 (Q): 0.399 -0.086 1.364 -0.080 -0.179 0.434 RESID 35 (G): 3.434 ----- -0.678 -0.168 ----- 0.086 RESID 36 (D): 1.354 0.406 0.133 -2.281 1.709 -0.252 RESID 37 (G): 2.481 ----- 0.102 -0.420 ----- 0.095 RESID 38 (F): -1.094 -0.290 0.963 0.843 -2.274 0.631 RESID 39 (K): 3.010 -0.301 -1.959 -0.611 -0.773 -0.323 RESID 40 (S): -0.027 -0.737 -1.111 -1.149 -1.408 -0.176 RESID 41 (L): -3.110 -0.248 -1.469 -0.666 1.715 -2.134 RESID 42 (D): -1.710 0.154 0.096 -1.286 1.424 -0.241 RESID 43 (E): -3.892 -0.408 0.191 0.449 0.076 -0.249 RESID 44 (G): -0.766 ----- 0.219 0.173 ----- 0.107 RESID 45 (Q): 1.584 -0.428 1.318 1.671 -0.334 -0.037 RESID 46 (A): 5.983 -0.041 1.732 1.234 -0.889 0.422 RESID 47 (V): -3.704 0.851 0.583 -1.517 1.731 -0.490 RESID 48 (T): -5.644 0.646 0.469 -3.377 1.775 0.283 RESID 49 (F): -8.580 -0.358 -1.872 -0.723 -4.475 -1.083 RESID 50 (D): -4.672 0.245 1.315 -0.666 1.063 0.014 RESID 51 (V): -5.395 0.315 0.135 0.645 -0.487 0.177 RESID 52 (E): -0.899 0.108 0.341 -0.731 -0.741 0.035 RESID 53 (E): 0.374 -0.131 0.514 0.043 -0.364 0.097 RESID 54 (G): 0.010 ----- 0.618 0.133 ----- -0.114 RESID 55 (Q): 0.223 0.138 0.257 -0.459 2.578 -0.328 RESID 56 (R): -0.720 -0.082 -0.065 -1.012 -1.106 -0.154 RESID 57 (G): -1.263 ----- 0.113 -0.593 ----- 0.002 RESID 58 (P): ----- 0.013 0.924 0.733 0.648 ----- RESID 59 (Q): -2.651 0.030 -0.648 0.408 0.061 0.499 RESID 60 (A): -1.303 0.285 0.626 0.279 0.248 -0.042 RESID 61 (A): -1.978 -0.204 0.139 0.430 0.182 0.264 RESID 62 (N): 2.975 -0.065 -0.136 -0.274 0.218 0.445 RESID 63 (V): -3.923 0.988 -0.283 0.844 0.042 0.290 RESID 64 (Q): 0.250 0.232 1.107 -0.398 -0.822 0.326 RESID 65 (K): -5.318 0.175 0.380 1.560 -0.363 -0.072 DATA CS_STAT_INFO N RMS: 3.495 ppm Count: 62 Average Difference: 0.622 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 73 Average Difference: -0.002 +/- 0.434 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 64 Average Difference: 0.030 +/- 1.009 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 63 Average Difference: 0.030 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.641 ppm Count: 55 Average Difference: -0.072 +/- 1.654 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 62 Average Difference: -0.008 +/- 0.589 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.636 -0.252 RESID 2 (E): C 174.000 174.000 174.323 -0.323 RESID 2 (E): CB 26.750 26.750 32.502 -5.752 RESID 3 (Q): N 116.986 116.986 121.056 -4.070 RESID 3 (Q): HA 5.164 5.164 4.976 0.188 RESID 3 (Q): C 175.957 175.957 174.562 1.395 RESID 3 (Q): CA 54.114 54.114 54.664 -0.550 RESID 3 (Q): CB 31.857 31.857 31.602 0.255 RESID 3 (Q): H 8.207 8.207 8.487 -0.280 RESID 4 (G): N 108.379 108.379 112.911 -4.532 RESID 4 (G): C 172.211 172.211 172.384 -0.173 RESID 4 (G): CA 45.669 45.669 45.896 -0.227 RESID 4 (G): H 8.672 8.672 9.263 -0.591 RESID 5 (T): N 114.215 114.215 116.271 -2.056 RESID 5 (T): HA 5.236 5.236 5.097 0.139 RESID 5 (T): C 174.086 174.086 173.989 0.097 RESID 5 (T): CA 59.981 59.981 61.408 -1.427 RESID 5 (T): CB 71.675 71.675 72.203 -0.528 RESID 5 (T): H 8.544 8.544 8.809 -0.265 RESID 6 (V): N 125.567 125.567 125.515 0.052 RESID 6 (V): HA 3.553 3.553 3.859 -0.306 RESID 6 (V): C 175.510 175.510 175.606 -0.096 RESID 6 (V): CA 64.827 64.827 63.316 1.511 RESID 6 (V): CB 31.691 31.691 31.062 0.628 RESID 6 (V): H 8.859 8.859 8.554 0.305 RESID 7 (K): N 135.119 135.119 128.321 6.798 RESID 7 (K): HA 4.285 4.285 4.380 -0.095 RESID 7 (K): C 176.029 176.029 176.119 -0.090 RESID 7 (K): CA 58.549 58.549 58.106 0.443 RESID 7 (K): CB 34.865 34.865 34.669 0.196 RESID 7 (K): H 9.279 9.279 8.467 0.812 RESID 8 (W): N 111.492 111.492 118.172 -6.680 RESID 8 (W): HA 4.615 4.615 4.890 -0.275 RESID 8 (W): C 173.607 173.607 173.857 -0.250 RESID 8 (W): CA 56.060 56.060 56.880 -0.820 RESID 8 (W): CB 31.013 31.013 33.155 -2.142 RESID 8 (W): H 7.437 7.437 7.987 -0.550 RESID 9 (F): N 120.978 120.978 119.318 1.660 RESID 9 (F): HA 4.232 4.232 4.697 -0.465 RESID 9 (F): C 172.478 172.478 173.010 -0.532 RESID 9 (F): CA 59.188 59.188 55.090 4.098 RESID 9 (F): CB 42.218 42.218 40.319 1.899 RESID 9 (F): H 9.254 9.254 7.230 2.024 RESID 10 (N): N 127.135 127.135 122.387 4.748 RESID 10 (N): HA 4.813 4.813 4.422 0.391 RESID 10 (N): C 174.155 174.155 175.394 -1.239 RESID 10 (N): CA 51.532 51.532 52.218 -0.686 RESID 10 (N): CB 39.340 39.340 37.005 2.335 RESID 10 (N): H 8.220 8.220 8.490 -0.270 RESID 11 (A): N 128.688 128.688 125.523 3.165 RESID 11 (A): HA 4.059 4.059 4.224 -0.165 RESID 11 (A): C 178.815 178.815 178.294 0.521 RESID 11 (A): CA 54.572 54.572 54.283 0.288 RESID 11 (A): CB 18.704 18.704 18.616 0.087 RESID 11 (A): H 9.043 9.043 7.313 1.730 RESID 12 (E): N 117.999 117.999 117.178 0.821 RESID 12 (E): HA 4.033 4.033 4.165 -0.132 RESID 12 (E): C 178.348 178.348 177.701 0.647 RESID 12 (E): CA 59.047 59.047 58.487 0.560 RESID 12 (E): CB 29.281 29.281 29.586 -0.305 RESID 12 (E): H 8.121 8.121 8.179 -0.058 RESID 13 (K): N 116.143 116.143 115.751 0.392 RESID 13 (K): HA 4.236 4.236 4.541 -0.305 RESID 13 (K): C 177.411 177.411 176.244 1.167 RESID 13 (K): CA 56.407 56.407 55.490 0.917 RESID 13 (K): CB 33.883 33.883 33.914 -0.031 RESID 13 (K): H 7.562 7.562 7.634 -0.072 RESID 14 (G): N 107.674 107.674 108.480 -0.806 RESID 14 (G): C 172.411 172.411 172.840 -0.429 RESID 14 (G): CA 46.460 46.460 45.670 0.790 RESID 14 (G): H 8.178 8.178 8.014 0.164 RESID 15 (F): N 112.634 112.634 118.360 -5.726 RESID 15 (F): HA 5.044 5.044 5.304 -0.260 RESID 15 (F): C 171.846 171.846 174.149 -2.303 RESID 15 (F): CA 55.320 55.320 56.401 -1.081 RESID 15 (F): CB 41.882 41.882 42.951 -1.069 RESID 15 (F): H 6.655 6.655 7.773 -1.118 RESID 16 (G): N 105.546 105.546 104.899 0.647 RESID 16 (G): C 170.465 170.465 171.724 -1.259 RESID 16 (G): CA 45.210 45.210 45.369 -0.159 RESID 16 (G): H 8.018 8.018 7.954 0.064 RESID 17 (F): N 114.706 114.706 118.290 -3.584 RESID 17 (F): HA 5.169 5.169 5.525 -0.356 RESID 17 (F): C 174.567 174.567 175.071 -0.504 RESID 17 (F): CA 56.740 56.740 56.413 0.327 RESID 17 (F): CB 45.922 45.922 43.050 2.872 RESID 17 (F): H 7.746 7.746 8.939 -1.193 RESID 18 (I): N 122.670 122.670 121.466 1.204 RESID 18 (I): HA 4.135 4.135 4.356 -0.221 RESID 18 (I): C 174.418 174.418 174.288 0.130 RESID 18 (I): CA 59.917 59.917 60.097 -0.180 RESID 18 (I): CB 41.519 41.519 40.902 0.617 RESID 18 (I): H 9.414 9.414 8.937 0.477 RESID 19 (E): N 126.801 126.801 125.970 0.831 RESID 19 (E): HA 4.930 4.930 4.906 0.024 RESID 19 (E): C 175.136 175.136 175.393 -0.257 RESID 19 (E): CA 55.031 55.031 55.191 -0.160 RESID 19 (E): CB 32.398 32.398 31.627 0.771 RESID 19 (E): H 9.271 9.271 8.961 0.310 RESID 20 (R): N 123.599 123.599 127.280 -3.681 RESID 20 (R): HA 4.169 4.169 4.901 -0.732 RESID 20 (R): C 176.313 176.313 177.561 -1.248 RESID 20 (R): CA 55.071 55.071 54.436 0.635 RESID 20 (R): CB 33.049 33.049 31.940 1.109 RESID 20 (R): H 9.427 9.427 9.158 0.269 RESID 21 (E): N 121.362 121.362 120.614 0.748 RESID 21 (E): HA 4.123 4.123 4.156 -0.033 RESID 21 (E): C 177.242 177.242 177.409 -0.167 RESID 21 (E): CA 58.758 58.758 58.934 -0.176 RESID 21 (E): CB 29.867 29.867 29.567 0.300 RESID 21 (E): H 9.065 9.065 8.933 0.132 RESID 22 (N): N 115.125 115.125 115.943 -0.818 RESID 22 (N): HA 4.757 4.757 4.884 -0.127 RESID 22 (N): C 174.890 174.890 173.999 0.891 RESID 22 (N): CA 53.260 53.260 52.631 0.629 RESID 22 (N): CB 39.030 39.030 38.855 0.175 RESID 22 (N): H 8.280 8.280 8.544 -0.264 RESID 23 (G): N 107.628 107.628 106.046 1.582 RESID 23 (G): C 173.040 173.040 171.875 1.165 RESID 23 (G): CA 44.629 44.629 45.361 -0.732 RESID 23 (G): H 7.875 7.875 7.417 0.458 RESID 24 (D): N 119.673 119.673 120.635 -0.962 RESID 24 (D): HA 4.626 4.626 5.028 -0.402 RESID 24 (D): C 175.861 175.861 175.078 0.783 RESID 24 (D): CA 54.066 54.066 52.934 1.133 RESID 24 (D): CB 41.687 41.687 40.594 1.093 RESID 24 (D): H 8.388 8.388 8.490 -0.102 RESID 25 (D): N 120.475 120.475 119.653 0.822 RESID 25 (D): HA 5.033 5.033 4.622 0.411 RESID 25 (D): C 176.182 176.182 175.522 0.660 RESID 25 (D): CA 54.860 54.860 54.024 0.836 RESID 25 (D): CB 42.299 42.299 41.987 0.312 RESID 25 (D): H 8.615 8.615 7.861 0.754 RESID 26 (V): N 120.104 120.104 121.322 -1.218 RESID 26 (V): HA 4.342 4.342 4.257 0.085 RESID 26 (V): C 174.564 174.564 175.344 -0.780 RESID 26 (V): CA 60.578 60.578 62.337 -1.759 RESID 26 (V): CB 34.855 34.855 32.132 2.723 RESID 26 (V): H 9.290 9.290 7.729 1.561 RESID 27 (F): N 130.351 130.351 128.579 1.772 RESID 27 (F): HA 3.737 3.737 4.670 -0.933 RESID 27 (F): C 172.750 172.750 175.305 -2.555 RESID 27 (F): CA 58.906 58.906 58.177 0.729 RESID 27 (F): CB 40.230 40.230 38.825 1.405 RESID 27 (F): H 8.356 8.356 9.116 -0.760 RESID 28 (V): N 124.583 124.583 123.674 0.909 RESID 28 (V): HA 4.406 4.406 4.072 0.334 RESID 28 (V): C 170.415 170.415 173.623 -3.208 RESID 28 (V): CA 57.733 57.733 59.729 -1.996 RESID 28 (V): CB 34.375 34.375 34.138 0.237 RESID 28 (V): H 7.738 7.738 8.501 -0.763 RESID 29 (H): N 127.671 127.671 122.447 5.224 RESID 29 (H): HA 4.762 4.762 4.775 -0.013 RESID 29 (H): C 177.292 177.292 175.526 1.766 RESID 29 (H): CA 55.860 55.860 53.588 2.272 RESID 29 (H): CB 33.550 33.550 32.449 1.101 RESID 29 (H): H 8.644 8.644 7.781 0.863 RESID 30 (F): N 123.263 123.263 120.222 3.041 RESID 30 (F): HA 4.031 4.031 4.275 -0.244 RESID 30 (F): C 176.013 176.013 177.520 -1.507 RESID 30 (F): CA 59.970 59.970 61.021 -1.051 RESID 30 (F): CB 37.320 37.320 38.565 -1.245 RESID 30 (F): H 8.293 8.293 8.630 -0.337 RESID 31 (S): N 117.100 117.100 113.948 3.152 RESID 31 (S): HA 3.864 3.864 4.355 -0.491 RESID 31 (S): C 175.135 175.135 174.623 0.512 RESID 31 (S): CA 59.831 59.831 59.926 -0.095 RESID 31 (S): CB 62.609 62.609 62.715 -0.106 RESID 31 (S): H 7.604 7.604 8.618 -1.014 RESID 32 (A): N 124.110 124.110 123.862 0.248 RESID 32 (A): HA 4.473 4.473 4.650 -0.177 RESID 32 (A): C 177.521 177.521 175.798 1.723 RESID 32 (A): CA 52.214 52.214 51.451 0.763 RESID 32 (A): CB 20.954 20.954 20.148 0.806 RESID 32 (A): H 8.034 8.034 7.951 0.083 RESID 33 (I): N 119.895 119.895 120.430 -0.535 RESID 33 (I): HA 3.870 3.870 4.164 -0.294 RESID 33 (I): C 175.648 175.648 176.575 -0.927 RESID 33 (I): CA 62.335 62.335 60.304 2.030 RESID 33 (I): CB 37.897 37.897 37.212 0.684 RESID 33 (I): H 7.420 7.420 7.403 0.017 RESID 34 (Q): N 127.419 127.419 126.574 0.845 RESID 34 (Q): HA 4.329 4.329 4.509 -0.180 RESID 34 (Q): C 176.188 176.188 176.622 -0.434 RESID 34 (Q): CA 55.470 55.470 55.006 0.464 RESID 34 (Q): CB 29.679 29.679 29.333 0.346 RESID 34 (Q): H 8.756 8.756 8.480 0.276 RESID 35 (G): N 110.056 110.056 108.704 1.352 RESID 35 (G): C 173.464 173.464 173.504 -0.040 RESID 35 (G): CA 44.582 44.582 45.026 -0.444 RESID 35 (G): H 8.413 8.413 8.563 -0.150 RESID 36 (D): N 119.951 119.951 124.645 -4.694 RESID 36 (D): HA 4.760 4.760 4.730 0.030 RESID 36 (D): C 176.683 176.683 177.062 -0.379 RESID 36 (D): CA 53.892 53.892 52.969 0.923 RESID 36 (D): CB 41.969 41.969 44.237 -2.268 RESID 36 (D): H 8.318 8.318 7.816 0.502 RESID 37 (G): N 108.637 108.637 108.659 -0.022 RESID 37 (G): C 173.823 173.823 174.340 -0.517 RESID 37 (G): CA 44.777 44.777 45.780 -1.003 RESID 37 (G): H 8.328 8.328 8.576 -0.248 RESID 38 (F): N 120.574 120.574 123.203 -2.629 RESID 38 (F): HA 4.437 4.437 4.709 -0.272 RESID 38 (F): C 176.130 176.130 174.327 1.803 RESID 38 (F): CA 57.899 57.899 55.310 2.588 RESID 38 (F): CB 38.978 38.978 40.364 -1.386 RESID 38 (F): H 8.159 8.159 8.543 -0.384 RESID 39 (K): N 125.210 125.210 125.944 -0.734 RESID 39 (K): HA 4.219 4.219 4.182 0.037 RESID 39 (K): C 174.139 174.139 174.896 -0.757 RESID 39 (K): CA 55.616 55.616 56.563 -0.947 RESID 39 (K): CB 32.390 32.390 32.557 -0.167 RESID 39 (K): H 8.281 8.281 8.302 -0.021 RESID 40 (S): N 113.646 113.646 113.639 0.007 RESID 40 (S): HA 3.924 3.924 4.605 -0.681 RESID 40 (S): C 171.892 171.892 172.817 -0.925 RESID 40 (S): CA 56.418 56.418 56.776 -0.358 RESID 40 (S): CB 64.238 64.238 64.679 -0.441 RESID 40 (S): H 7.550 7.550 6.889 0.661 RESID 41 (L): N 119.035 119.035 122.795 -3.760 RESID 41 (L): HA 4.387 4.387 4.253 0.134 RESID 41 (L): C 174.127 174.127 175.293 -1.166 RESID 41 (L): CA 52.783 52.783 53.773 -0.990 RESID 41 (L): CB 45.968 45.968 43.194 2.774 RESID 41 (L): H 5.975 5.975 7.911 -1.936 RESID 42 (D): N 119.827 119.827 120.535 -0.708 RESID 42 (D): HA 4.833 4.833 4.505 0.328 RESID 42 (D): C 175.645 175.645 175.660 -0.015 RESID 42 (D): CA 52.608 52.608 52.520 0.088 RESID 42 (D): CB 42.801 42.801 42.661 0.140 RESID 42 (D): H 8.264 8.264 8.473 -0.209 RESID 43 (E): N 120.722 120.722 123.197 -2.475 RESID 43 (E): HA 3.546 3.546 4.344 -0.798 RESID 43 (E): C 177.348 177.348 177.421 -0.073 RESID 43 (E): CA 58.276 58.276 57.692 0.584 RESID 43 (E): CB 29.379 29.379 28.866 0.513 RESID 43 (E): H 8.676 8.676 8.913 -0.237 RESID 44 (G): N 113.780 113.780 114.278 -0.498 RESID 44 (G): C 173.863 173.863 173.836 0.027 RESID 44 (G): CA 44.865 44.865 44.849 0.016 RESID 44 (G): H 9.052 9.052 8.833 0.219 RESID 45 (Q): N 120.501 120.501 120.166 0.335 RESID 45 (Q): HA 4.161 4.161 4.445 -0.284 RESID 45 (Q): C 175.485 175.485 174.718 0.767 RESID 45 (Q): CA 55.902 55.902 55.101 0.801 RESID 45 (Q): CB 30.492 30.492 29.524 0.968 RESID 45 (Q): H 7.693 7.693 7.690 0.003 RESID 46 (A): N 130.602 130.602 126.805 3.797 RESID 46 (A): HA 4.979 4.979 5.069 -0.090 RESID 46 (A): C 178.200 178.200 176.750 1.450 RESID 46 (A): CA 52.299 52.299 50.890 1.409 RESID 46 (A): CB 18.947 18.947 19.923 -0.976 RESID 46 (A): H 8.924 8.924 8.629 0.295 RESID 47 (V): N 115.106 115.106 117.805 -2.699 RESID 47 (V): HA 5.420 5.420 5.063 0.357 RESID 47 (V): C 175.545 175.545 174.708 0.837 RESID 47 (V): CA 58.798 58.798 59.799 -1.001 RESID 47 (V): CB 37.068 37.068 35.725 1.343 RESID 47 (V): H 8.705 8.705 9.059 -0.354 RESID 48 (T): N 112.990 112.990 120.099 -7.109 RESID 48 (T): HA 5.432 5.432 5.340 0.092 RESID 48 (T): C 173.871 173.871 173.684 0.187 RESID 48 (T): CA 59.986 59.986 62.186 -2.200 RESID 48 (T): CB 71.181 71.181 70.161 1.020 RESID 48 (T): H 9.050 9.050 8.733 0.317 RESID 49 (F): N 115.845 115.845 122.885 -7.040 RESID 49 (F): HA 5.027 5.027 5.695 -0.668 RESID 49 (F): C 171.959 171.959 173.083 -1.124 RESID 49 (F): CA 56.433 56.433 55.394 1.039 RESID 49 (F): CB 39.766 39.766 42.328 -2.562 RESID 49 (F): H 8.148 8.148 9.045 -0.897 RESID 50 (D): N 118.155 118.155 119.762 -1.607 RESID 50 (D): HA 5.211 5.211 4.815 0.396 RESID 50 (D): C 175.646 175.646 174.486 1.160 RESID 50 (D): CA 52.596 52.596 52.639 -0.043 RESID 50 (D): CB 43.925 43.925 44.362 -0.437 RESID 50 (D): H 8.865 8.865 8.704 0.161 RESID 51 (V): N 120.517 120.517 122.178 -1.661 RESID 51 (V): HA 4.779 4.779 4.698 0.081 RESID 51 (V): C 175.099 175.099 174.754 0.345 RESID 51 (V): CA 61.697 61.697 60.492 1.204 RESID 51 (V): CB 33.946 33.946 34.414 -0.468 RESID 51 (V): H 8.723 8.723 8.380 0.343 RESID 52 (E): N 127.198 127.198 129.807 -2.609 RESID 52 (E): HA 4.735 4.735 4.627 0.108 RESID 52 (E): C 175.139 175.139 175.819 -0.680 RESID 52 (E): CA 53.902 53.902 55.128 -1.226 RESID 52 (E): CB 32.655 32.655 31.283 1.372 RESID 52 (E): H 9.129 9.129 9.286 -0.157 RESID 53 (E): N 123.170 123.170 125.498 -2.328 RESID 53 (E): HA 4.328 4.328 4.179 0.149 RESID 53 (E): C 176.524 176.524 176.033 0.491 RESID 53 (E): CA 56.380 56.380 56.954 -0.574 RESID 53 (E): CB 29.500 29.500 30.196 -0.696 RESID 53 (E): H 8.726 8.726 8.673 0.053 RESID 54 (G): N 112.491 112.491 109.992 2.499 RESID 54 (G): C 174.781 174.781 174.563 0.218 RESID 54 (G): CA 44.306 44.306 44.743 -0.437 RESID 54 (G): H 7.941 7.941 8.274 -0.333 RESID 55 (Q): N 122.070 122.070 121.277 0.793 RESID 55 (Q): HA 4.412 4.412 4.140 0.272 RESID 55 (Q): C 175.828 175.828 176.291 -0.463 RESID 55 (Q): CA 56.220 56.220 57.146 -0.926 RESID 55 (Q): CB 30.320 30.320 29.231 1.089 RESID 55 (Q): H 8.370 8.370 8.798 -0.428 RESID 56 (R): N 116.689 116.689 118.313 -1.624 RESID 56 (R): HA 4.328 4.328 4.426 -0.098 RESID 56 (R): C 175.537 175.537 176.169 -0.632 RESID 56 (R): CA 55.414 55.414 55.905 -0.491 RESID 56 (R): CB 29.717 29.717 31.485 -1.768 RESID 56 (R): H 8.518 8.518 8.046 0.472 RESID 57 (G): N 108.606 108.606 110.126 -1.520 RESID 57 (G): C 171.735 171.735 172.050 -0.315 RESID 57 (G): CA 44.524 44.524 43.660 0.864 RESID 57 (G): H 7.475 7.475 7.824 -0.349 RESID 58 (P): HA 4.777 4.777 4.870 -0.093 RESID 58 (P): C 176.667 176.667 175.812 0.855 RESID 58 (P): CA 63.276 63.276 62.578 0.698 RESID 58 (P): CB 32.565 32.565 32.554 0.010 RESID 59 (Q): N 121.103 121.103 121.514 -0.411 RESID 59 (Q): HA 5.293 5.293 5.392 -0.099 RESID 59 (Q): C 173.637 173.637 174.419 -0.782 RESID 59 (Q): CA 53.776 53.776 53.075 0.701 RESID 59 (Q): CB 32.282 32.282 33.013 -0.731 RESID 59 (Q): H 9.155 9.155 8.518 0.637 RESID 60 (A): N 123.710 123.710 123.635 0.075 RESID 60 (A): HA 4.925 4.925 5.242 -0.317 RESID 60 (A): C 176.239 176.239 175.742 0.497 RESID 60 (A): CA 51.002 51.002 50.573 0.429 RESID 60 (A): CB 20.531 20.531 20.532 -0.001 RESID 60 (A): H 8.811 8.811 8.567 0.244 RESID 61 (A): N 123.711 123.711 125.264 -1.553 RESID 61 (A): HA 4.693 4.693 4.828 -0.135 RESID 61 (A): C 175.918 175.918 175.738 0.180 RESID 61 (A): CA 50.312 50.312 49.679 0.633 RESID 61 (A): CB 23.027 23.027 22.423 0.604 RESID 61 (A): H 9.201 9.201 8.963 0.238 RESID 62 (N): N 118.664 118.664 117.948 0.716 RESID 62 (N): HA 4.247 4.247 4.437 -0.190 RESID 62 (N): C 173.741 173.741 174.880 -1.139 RESID 62 (N): CA 53.826 53.826 53.733 0.093 RESID 62 (N): CB 37.320 37.320 36.990 0.330 RESID 62 (N): H 9.337 9.337 8.875 0.462 RESID 63 (V): N 117.105 117.105 122.207 -5.102 RESID 63 (V): HA 4.456 4.456 4.346 0.110 RESID 63 (V): C 175.457 175.457 174.986 0.471 RESID 63 (V): CA 62.869 62.869 62.144 0.725 RESID 63 (V): CB 31.536 31.536 31.957 -0.421 RESID 63 (V): H 8.090 8.090 8.879 -0.789 RESID 64 (Q): N 126.653 126.653 128.384 -1.731 RESID 64 (Q): HA 4.790 4.790 4.561 0.229 RESID 64 (Q): C 175.304 175.304 174.302 1.002 RESID 64 (Q): CA 53.742 53.742 53.986 -0.244 RESID 64 (Q): CB 32.370 32.370 32.417 -0.047 RESID 64 (Q): H 9.052 9.052 8.958 0.094 RESID 65 (K): N 122.351 122.351 123.115 -0.764 RESID 65 (K): HA 4.273 4.273 4.295 -0.022 RESID 65 (K): C 175.514 175.514 175.870 -0.356 RESID 65 (K): CA 57.989 57.989 56.037 1.952 RESID 65 (K): CB 32.708 32.708 32.551 0.157 RESID 65 (K): H 8.628 8.628 8.536 0.092 N HA C CA CB H RESID 3 (Q): -4.070 0.188 1.395 -0.550 0.255 -0.280 RESID 4 (G): -4.532 ----- -0.173 -0.227 ----- -0.591 RESID 5 (T): -2.056 0.139 0.097 -1.427 -0.528 -0.265 RESID 6 (V): 0.052 -0.306 -0.096 1.511 0.628 0.305 RESID 7 (K): 6.798 -0.095 -0.090 0.443 0.196 0.812 RESID 8 (W): -6.680 -0.275 -0.250 -0.820 -2.142 -0.550 RESID 9 (F): 1.660 -0.465 -0.532 4.098 1.899 2.024 RESID 10 (N): 4.748 0.391 -1.239 -0.686 2.335 -0.270 RESID 11 (A): 3.165 -0.165 0.521 0.288 0.087 1.730 RESID 12 (E): 0.821 -0.132 0.647 0.560 -0.305 -0.058 RESID 13 (K): 0.392 -0.305 1.167 0.917 -0.031 -0.072 RESID 14 (G): -0.806 ----- -0.429 0.790 ----- 0.164 RESID 15 (F): -5.726 -0.260 -2.303 -1.081 -1.069 -1.118 RESID 16 (G): 0.647 ----- -1.259 -0.159 ----- 0.064 RESID 17 (F): -3.584 -0.356 -0.504 0.327 2.872 -1.193 RESID 18 (I): 1.204 -0.221 0.130 -0.180 0.617 0.477 RESID 19 (E): 0.831 0.024 -0.257 -0.160 0.771 0.310 RESID 20 (R): -3.681 -0.732 -1.248 0.635 1.109 0.269 RESID 21 (E): 0.748 -0.033 -0.167 -0.176 0.300 0.132 RESID 22 (N): -0.818 -0.127 0.891 0.629 0.175 -0.264 RESID 23 (G): 1.582 ----- 1.165 -0.732 ----- 0.458 RESID 24 (D): -0.962 -0.402 0.783 1.133 1.093 -0.102 RESID 25 (D): 0.822 0.411 0.660 0.836 0.312 0.754 RESID 26 (V): -1.218 0.085 -0.780 -1.759 2.723 1.561 RESID 27 (F): 1.772 -0.933 -2.555 0.729 1.405 -0.760 RESID 28 (V): 0.909 0.334 -3.208 -1.996 0.237 -0.763 RESID 29 (H): 5.224 -0.013 1.766 2.272 1.101 0.863 RESID 30 (F): 3.041 -0.244 -1.507 -1.051 -1.245 -0.337 RESID 31 (S): 3.152 -0.491 0.512 -0.095 -0.106 -1.014 RESID 32 (A): 0.248 -0.177 1.723 0.763 0.806 0.083 RESID 33 (I): -0.535 -0.294 -0.927 2.030 0.684 0.017 RESID 34 (Q): 0.845 -0.180 -0.434 0.464 0.346 0.276 RESID 35 (G): 1.352 ----- -0.040 -0.444 ----- -0.150 RESID 36 (D): -4.694 0.030 -0.379 0.923 -2.268 0.502 RESID 37 (G): -0.022 ----- -0.517 -1.003 ----- -0.248 RESID 38 (F): -2.629 -0.272 1.803 2.588 -1.386 -0.384 RESID 39 (K): -0.734 0.037 -0.757 -0.947 -0.167 -0.021 RESID 40 (S): 0.007 -0.681 -0.925 -0.358 -0.441 0.661 RESID 41 (L): -3.760 0.134 -1.166 -0.990 2.774 -1.936 RESID 42 (D): -0.708 0.328 -0.015 0.088 0.140 -0.209 RESID 43 (E): -2.475 -0.798 -0.073 0.584 0.513 -0.237 RESID 44 (G): -0.498 ----- 0.027 0.016 ----- 0.219 RESID 45 (Q): 0.335 -0.284 0.767 0.801 0.968 0.003 RESID 46 (A): 3.797 -0.090 1.450 1.409 -0.976 0.295 RESID 47 (V): -2.699 0.357 0.837 -1.001 1.343 -0.354 RESID 48 (T): -7.109 0.092 0.187 -2.200 1.020 0.317 RESID 49 (F): -7.040 -0.668 -1.124 1.039 -2.562 -0.897 RESID 50 (D): -1.607 0.396 1.160 -0.043 -0.437 0.161 RESID 51 (V): -1.661 0.081 0.345 1.204 -0.468 0.343 RESID 52 (E): -2.609 0.108 -0.680 -1.226 1.372 -0.157 RESID 53 (E): -2.328 0.149 0.491 -0.574 -0.696 0.053 RESID 54 (G): 2.499 ----- 0.218 -0.437 ----- -0.333 RESID 55 (Q): 0.793 0.272 -0.463 -0.926 1.089 -0.428 RESID 56 (R): -1.624 -0.098 -0.632 -0.491 -1.768 0.472 RESID 57 (G): -1.520 ----- -0.315 0.864 ----- -0.349 RESID 58 (P): ----- -0.093 0.855 0.698 0.010 ----- RESID 59 (Q): -0.411 -0.099 -0.782 0.701 -0.731 0.637 RESID 60 (A): 0.075 -0.317 0.497 0.429 -0.001 0.244 RESID 61 (A): -1.553 -0.135 0.180 0.633 0.604 0.238 RESID 62 (N): 0.716 -0.190 -1.139 0.093 0.330 0.462 RESID 63 (V): -5.102 0.110 0.471 0.725 -0.421 -0.789 RESID 64 (Q): -1.731 0.229 1.002 -0.244 -0.047 0.094 RESID 65 (K): -0.764 -0.022 -0.356 1.952 0.157 0.092 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 62 Average Difference: 0.641 +/- 2.863 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 73 Average Difference: 0.067 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.997 ppm Count: 64 Average Difference: 0.092 +/- 1.001 ppm DATA CS_STAT_INFO CA RMS: 1.128 ppm Count: 63 Average Difference: -0.178 +/- 1.123 ppm DATA CS_STAT_INFO CB RMS: 1.407 ppm Count: 55 Average Difference: -0.122 +/- 1.415 ppm DATA CS_STAT_INFO HN RMS: 0.652 ppm Count: 62 Average Difference: -0.016 +/- 0.657 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.691 -0.307 RESID 2 (E): C 174.000 174.000 174.229 -0.229 RESID 2 (E): CB 26.750 26.750 33.905 -7.155 RESID 3 (Q): N 116.986 116.986 119.080 -2.094 RESID 3 (Q): HA 5.164 5.164 4.788 0.376 RESID 3 (Q): C 175.957 175.957 173.856 2.101 RESID 3 (Q): CA 54.114 54.114 55.010 -0.896 RESID 3 (Q): CB 31.857 31.857 32.944 -1.087 RESID 3 (Q): H 8.207 8.207 8.603 -0.396 RESID 4 (G): N 108.379 108.379 111.188 -2.809 RESID 4 (G): C 172.211 172.211 172.076 0.135 RESID 4 (G): CA 45.669 45.669 45.948 -0.279 RESID 4 (G): H 8.672 8.672 8.604 0.068 RESID 5 (T): N 114.215 114.215 115.319 -1.104 RESID 5 (T): HA 5.236 5.236 4.897 0.339 RESID 5 (T): C 174.086 174.086 173.294 0.792 RESID 5 (T): CA 59.981 59.981 61.834 -1.853 RESID 5 (T): CB 71.675 71.675 72.772 -1.097 RESID 5 (T): H 8.544 8.544 8.523 0.021 RESID 6 (V): N 125.567 125.567 125.896 -0.329 RESID 6 (V): HA 3.553 3.553 3.907 -0.354 RESID 6 (V): C 175.510 175.510 175.644 -0.134 RESID 6 (V): CA 64.827 64.827 63.553 1.274 RESID 6 (V): CB 31.691 31.691 30.977 0.714 RESID 6 (V): H 8.859 8.859 8.830 0.029 RESID 7 (K): N 135.119 135.119 129.571 5.548 RESID 7 (K): HA 4.285 4.285 4.247 0.038 RESID 7 (K): C 176.029 176.029 176.325 -0.296 RESID 7 (K): CA 58.549 58.549 59.218 -0.668 RESID 7 (K): CB 34.865 34.865 33.842 1.023 RESID 7 (K): H 9.279 9.279 8.853 0.426 RESID 8 (W): N 111.492 111.492 116.643 -5.151 RESID 8 (W): HA 4.615 4.615 4.850 -0.235 RESID 8 (W): C 173.607 173.607 173.908 -0.301 RESID 8 (W): CA 56.060 56.060 57.637 -1.577 RESID 8 (W): CB 31.013 31.013 32.620 -1.607 RESID 8 (W): H 7.437 7.437 7.933 -0.496 RESID 9 (F): N 120.978 120.978 118.550 2.428 RESID 9 (F): HA 4.232 4.232 4.818 -0.586 RESID 9 (F): C 172.478 172.478 173.270 -0.792 RESID 9 (F): CA 59.188 59.188 55.286 3.902 RESID 9 (F): CB 42.218 42.218 39.460 2.758 RESID 9 (F): H 9.254 9.254 7.111 2.143 RESID 10 (N): N 127.135 127.135 121.986 5.149 RESID 10 (N): HA 4.813 4.813 4.021 0.792 RESID 10 (N): C 174.155 174.155 175.501 -1.346 RESID 10 (N): CA 51.532 51.532 52.186 -0.654 RESID 10 (N): CB 39.340 39.340 36.939 2.401 RESID 10 (N): H 8.220 8.220 8.496 -0.276 RESID 11 (A): N 128.688 128.688 125.787 2.901 RESID 11 (A): HA 4.059 4.059 4.083 -0.024 RESID 11 (A): C 178.815 178.815 178.387 0.428 RESID 11 (A): CA 54.572 54.572 54.278 0.294 RESID 11 (A): CB 18.704 18.704 18.565 0.139 RESID 11 (A): H 9.043 9.043 7.546 1.497 RESID 12 (E): N 117.999 117.999 117.638 0.361 RESID 12 (E): HA 4.033 4.033 4.134 -0.101 RESID 12 (E): C 178.348 178.348 177.822 0.526 RESID 12 (E): CA 59.047 59.047 58.861 0.186 RESID 12 (E): CB 29.281 29.281 29.749 -0.468 RESID 12 (E): H 8.121 8.121 8.310 -0.189 RESID 13 (K): N 116.143 116.143 115.714 0.429 RESID 13 (K): HA 4.236 4.236 4.523 -0.287 RESID 13 (K): C 177.411 177.411 176.851 0.560 RESID 13 (K): CA 56.407 56.407 55.755 0.652 RESID 13 (K): CB 33.883 33.883 33.686 0.197 RESID 13 (K): H 7.562 7.562 7.631 -0.069 RESID 14 (G): N 107.674 107.674 108.379 -0.705 RESID 14 (G): C 172.411 172.411 173.146 -0.735 RESID 14 (G): CA 46.460 46.460 45.646 0.814 RESID 14 (G): H 8.178 8.178 7.967 0.211 RESID 15 (F): N 112.634 112.634 118.311 -5.677 RESID 15 (F): HA 5.044 5.044 5.601 -0.557 RESID 15 (F): C 171.846 171.846 174.271 -2.425 RESID 15 (F): CA 55.320 55.320 56.907 -1.587 RESID 15 (F): CB 41.882 41.882 43.455 -1.573 RESID 15 (F): H 6.655 6.655 7.891 -1.236 RESID 16 (G): N 105.546 105.546 105.061 0.485 RESID 16 (G): C 170.465 170.465 171.940 -1.475 RESID 16 (G): CA 45.210 45.210 45.139 0.071 RESID 16 (G): H 8.018 8.018 8.252 -0.234 RESID 17 (F): N 114.706 114.706 118.518 -3.812 RESID 17 (F): HA 5.169 5.169 5.661 -0.492 RESID 17 (F): C 174.567 174.567 175.290 -0.723 RESID 17 (F): CA 56.740 56.740 56.257 0.483 RESID 17 (F): CB 45.922 45.922 42.833 3.089 RESID 17 (F): H 7.746 7.746 8.944 -1.198 RESID 18 (I): N 122.670 122.670 122.517 0.153 RESID 18 (I): HA 4.135 4.135 4.596 -0.461 RESID 18 (I): C 174.418 174.418 174.500 -0.082 RESID 18 (I): CA 59.917 59.917 60.040 -0.123 RESID 18 (I): CB 41.519 41.519 41.142 0.377 RESID 18 (I): H 9.414 9.414 8.914 0.500 RESID 19 (E): N 126.801 126.801 124.481 2.320 RESID 19 (E): HA 4.930 4.930 4.714 0.216 RESID 19 (E): C 175.136 175.136 175.361 -0.225 RESID 19 (E): CA 55.031 55.031 54.616 0.415 RESID 19 (E): CB 32.398 32.398 31.323 1.075 RESID 19 (E): H 9.271 9.271 9.115 0.156 RESID 20 (R): N 123.599 123.599 124.333 -0.734 RESID 20 (R): HA 4.169 4.169 4.711 -0.542 RESID 20 (R): C 176.313 176.313 177.910 -1.597 RESID 20 (R): CA 55.071 55.071 54.937 0.134 RESID 20 (R): CB 33.049 33.049 32.733 0.316 RESID 20 (R): H 9.427 9.427 8.552 0.875 RESID 21 (E): N 121.362 121.362 121.487 -0.125 RESID 21 (E): HA 4.123 4.123 4.215 -0.092 RESID 21 (E): C 177.242 177.242 176.974 0.268 RESID 21 (E): CA 58.758 58.758 58.603 0.155 RESID 21 (E): CB 29.867 29.867 29.120 0.747 RESID 21 (E): H 9.065 9.065 8.536 0.529 RESID 22 (N): N 115.125 115.125 117.475 -2.350 RESID 22 (N): HA 4.757 4.757 4.815 -0.058 RESID 22 (N): C 174.890 174.890 173.942 0.948 RESID 22 (N): CA 53.260 53.260 52.605 0.655 RESID 22 (N): CB 39.030 39.030 39.239 -0.209 RESID 22 (N): H 8.280 8.280 8.242 0.038 RESID 23 (G): N 107.628 107.628 106.955 0.673 RESID 23 (G): C 173.040 173.040 172.648 0.392 RESID 23 (G): CA 44.629 44.629 44.815 -0.186 RESID 23 (G): H 7.875 7.875 7.274 0.601 RESID 24 (D): N 119.673 119.673 122.220 -2.547 RESID 24 (D): HA 4.626 4.626 4.550 0.076 RESID 24 (D): C 175.861 175.861 174.308 1.553 RESID 24 (D): CA 54.066 54.066 53.295 0.771 RESID 24 (D): CB 41.687 41.687 39.528 2.159 RESID 24 (D): H 8.388 8.388 8.521 -0.133 RESID 25 (D): N 120.475 120.475 120.728 -0.253 RESID 25 (D): HA 5.033 5.033 4.693 0.340 RESID 25 (D): C 176.182 176.182 174.359 1.823 RESID 25 (D): CA 54.860 54.860 54.202 0.658 RESID 25 (D): CB 42.299 42.299 42.449 -0.150 RESID 25 (D): H 8.615 8.615 7.796 0.819 RESID 26 (V): N 120.104 120.104 121.705 -1.601 RESID 26 (V): HA 4.342 4.342 4.440 -0.098 RESID 26 (V): C 174.564 174.564 174.255 0.309 RESID 26 (V): CA 60.578 60.578 60.464 0.114 RESID 26 (V): CB 34.855 34.855 35.277 -0.422 RESID 26 (V): H 9.290 9.290 8.210 1.080 RESID 27 (F): N 130.351 130.351 126.008 4.343 RESID 27 (F): HA 3.737 3.737 5.034 -1.297 RESID 27 (F): C 172.750 172.750 175.307 -2.557 RESID 27 (F): CA 58.906 58.906 57.850 1.056 RESID 27 (F): CB 40.230 40.230 39.177 1.053 RESID 27 (F): H 8.356 8.356 8.730 -0.374 RESID 28 (V): N 124.583 124.583 123.090 1.493 RESID 28 (V): HA 4.406 4.406 4.419 -0.013 RESID 28 (V): C 170.415 170.415 174.214 -3.799 RESID 28 (V): CA 57.733 57.733 60.708 -2.975 RESID 28 (V): CB 34.375 34.375 35.313 -0.938 RESID 28 (V): H 7.738 7.738 8.669 -0.931 RESID 29 (H): N 127.671 127.671 126.751 0.920 RESID 29 (H): HA 4.762 4.762 4.771 -0.009 RESID 29 (H): C 177.292 177.292 175.897 1.395 RESID 29 (H): CA 55.860 55.860 54.456 1.404 RESID 29 (H): CB 33.550 33.550 32.818 0.732 RESID 29 (H): H 8.644 8.644 8.487 0.157 RESID 30 (F): N 123.263 123.263 120.829 2.434 RESID 30 (F): HA 4.031 4.031 4.438 -0.407 RESID 30 (F): C 176.013 176.013 175.859 0.154 RESID 30 (F): CA 59.970 59.970 58.550 1.419 RESID 30 (F): CB 37.320 37.320 37.535 -0.215 RESID 30 (F): H 8.293 8.293 8.063 0.230 RESID 31 (S): N 117.100 117.100 116.315 0.785 RESID 31 (S): HA 3.864 3.864 4.276 -0.412 RESID 31 (S): C 175.135 175.135 175.334 -0.199 RESID 31 (S): CA 59.831 59.831 59.433 0.398 RESID 31 (S): CB 62.609 62.609 63.280 -0.671 RESID 31 (S): H 7.604 7.604 7.797 -0.193 RESID 32 (A): N 124.110 124.110 123.643 0.467 RESID 32 (A): HA 4.473 4.473 4.631 -0.158 RESID 32 (A): C 177.521 177.521 176.129 1.392 RESID 32 (A): CA 52.214 52.214 52.161 0.053 RESID 32 (A): CB 20.954 20.954 19.974 0.980 RESID 32 (A): H 8.034 8.034 7.736 0.298 RESID 33 (I): N 119.895 119.895 120.126 -0.231 RESID 33 (I): HA 3.870 3.870 4.340 -0.470 RESID 33 (I): C 175.648 175.648 176.250 -0.602 RESID 33 (I): CA 62.335 62.335 61.087 1.248 RESID 33 (I): CB 37.897 37.897 39.189 -1.292 RESID 33 (I): H 7.420 7.420 7.274 0.146 RESID 34 (Q): N 127.419 127.419 126.699 0.720 RESID 34 (Q): HA 4.329 4.329 4.587 -0.258 RESID 34 (Q): C 176.188 176.188 176.031 0.157 RESID 34 (Q): CA 55.470 55.470 53.869 1.601 RESID 34 (Q): CB 29.679 29.679 29.708 -0.029 RESID 34 (Q): H 8.756 8.756 8.651 0.105 RESID 35 (G): N 110.056 110.056 108.480 1.576 RESID 35 (G): C 173.464 173.464 173.608 -0.144 RESID 35 (G): CA 44.582 44.582 45.145 -0.563 RESID 35 (G): H 8.413 8.413 8.500 -0.087 RESID 36 (D): N 119.951 119.951 124.476 -4.525 RESID 36 (D): HA 4.760 4.760 4.684 0.076 RESID 36 (D): C 176.683 176.683 176.948 -0.265 RESID 36 (D): CA 53.892 53.892 53.268 0.624 RESID 36 (D): CB 41.969 41.969 41.553 0.416 RESID 36 (D): H 8.318 8.318 8.034 0.284 RESID 37 (G): N 108.637 108.637 107.781 0.856 RESID 37 (G): C 173.823 173.823 174.295 -0.472 RESID 37 (G): CA 44.777 44.777 44.483 0.293 RESID 37 (G): H 8.328 8.328 8.232 0.096 RESID 38 (F): N 120.574 120.574 123.813 -3.239 RESID 38 (F): HA 4.437 4.437 4.637 -0.200 RESID 38 (F): C 176.130 176.130 175.505 0.625 RESID 38 (F): CA 57.899 57.899 57.378 0.521 RESID 38 (F): CB 38.978 38.978 39.233 -0.255 RESID 38 (F): H 8.159 8.159 7.754 0.405 RESID 39 (K): N 125.210 125.210 121.745 3.465 RESID 39 (K): HA 4.219 4.219 4.433 -0.214 RESID 39 (K): C 174.139 174.139 175.778 -1.639 RESID 39 (K): CA 55.616 55.616 56.413 -0.797 RESID 39 (K): CB 32.390 32.390 32.628 -0.238 RESID 39 (K): H 8.281 8.281 8.698 -0.417 RESID 40 (S): N 113.646 113.646 114.785 -1.139 RESID 40 (S): HA 3.924 3.924 4.583 -0.659 RESID 40 (S): C 171.892 171.892 172.732 -0.840 RESID 40 (S): CA 56.418 56.418 56.973 -0.555 RESID 40 (S): CB 64.238 64.238 65.052 -0.814 RESID 40 (S): H 7.550 7.550 7.596 -0.046 RESID 41 (L): N 119.035 119.035 122.074 -3.039 RESID 41 (L): HA 4.387 4.387 4.305 0.082 RESID 41 (L): C 174.127 174.127 175.109 -0.982 RESID 41 (L): CA 52.783 52.783 53.437 -0.654 RESID 41 (L): CB 45.968 45.968 42.758 3.210 RESID 41 (L): H 5.975 5.975 7.984 -2.009 RESID 42 (D): N 119.827 119.827 121.238 -1.411 RESID 42 (D): HA 4.833 4.833 4.566 0.267 RESID 42 (D): C 175.645 175.645 175.427 0.218 RESID 42 (D): CA 52.608 52.608 52.890 -0.282 RESID 42 (D): CB 42.801 42.801 43.228 -0.427 RESID 42 (D): H 8.264 8.264 8.250 0.014 RESID 43 (E): N 120.722 120.722 123.407 -2.685 RESID 43 (E): HA 3.546 3.546 4.281 -0.735 RESID 43 (E): C 177.348 177.348 177.289 0.059 RESID 43 (E): CA 58.276 58.276 57.346 0.930 RESID 43 (E): CB 29.379 29.379 28.784 0.595 RESID 43 (E): H 8.676 8.676 9.134 -0.458 RESID 44 (G): N 113.780 113.780 115.224 -1.444 RESID 44 (G): C 173.863 173.863 173.922 -0.059 RESID 44 (G): CA 44.865 44.865 44.749 0.116 RESID 44 (G): H 9.052 9.052 9.140 -0.088 RESID 45 (Q): N 120.501 120.501 118.948 1.553 RESID 45 (Q): HA 4.161 4.161 4.429 -0.268 RESID 45 (Q): C 175.485 175.485 174.579 0.906 RESID 45 (Q): CA 55.902 55.902 55.022 0.880 RESID 45 (Q): CB 30.492 30.492 29.483 1.009 RESID 45 (Q): H 7.693 7.693 7.670 0.023 RESID 46 (A): N 130.602 130.602 125.205 5.397 RESID 46 (A): HA 4.979 4.979 4.926 0.053 RESID 46 (A): C 178.200 178.200 176.379 1.821 RESID 46 (A): CA 52.299 52.299 50.843 1.456 RESID 46 (A): CB 18.947 18.947 20.403 -1.456 RESID 46 (A): H 8.924 8.924 8.471 0.453 RESID 47 (V): N 115.106 115.106 117.129 -2.023 RESID 47 (V): HA 5.420 5.420 4.706 0.714 RESID 47 (V): C 175.545 175.545 174.798 0.747 RESID 47 (V): CA 58.798 58.798 60.547 -1.749 RESID 47 (V): CB 37.068 37.068 35.598 1.470 RESID 47 (V): H 8.705 8.705 8.462 0.243 RESID 48 (T): N 112.990 112.990 118.996 -6.006 RESID 48 (T): HA 5.432 5.432 4.625 0.807 RESID 48 (T): C 173.871 173.871 173.068 0.803 RESID 48 (T): CA 59.986 59.986 63.617 -3.631 RESID 48 (T): CB 71.181 71.181 69.283 1.898 RESID 48 (T): H 9.050 9.050 8.562 0.488 RESID 49 (F): N 115.845 115.845 127.352 -11.507 RESID 49 (F): HA 5.027 5.027 5.562 -0.535 RESID 49 (F): C 171.959 171.959 172.767 -0.808 RESID 49 (F): CA 56.433 56.433 56.579 -0.146 RESID 49 (F): CB 39.766 39.766 43.633 -3.867 RESID 49 (F): H 8.148 8.148 8.535 -0.387 RESID 50 (D): N 118.155 118.155 123.938 -5.783 RESID 50 (D): HA 5.211 5.211 4.703 0.508 RESID 50 (D): C 175.646 175.646 172.846 2.800 RESID 50 (D): CA 52.596 52.596 51.723 0.873 RESID 50 (D): CB 43.925 43.925 44.309 -0.384 RESID 50 (D): H 8.865 8.865 7.987 0.878 RESID 51 (V): N 120.517 120.517 122.294 -1.777 RESID 51 (V): HA 4.779 4.779 4.238 0.541 RESID 51 (V): C 175.099 175.099 174.226 0.873 RESID 51 (V): CA 61.697 61.697 59.407 2.290 RESID 51 (V): CB 33.946 33.946 34.205 -0.259 RESID 51 (V): H 8.723 8.723 8.147 0.576 RESID 52 (E): N 127.198 127.198 128.043 -0.845 RESID 52 (E): HA 4.735 4.735 4.731 0.004 RESID 52 (E): C 175.139 175.139 175.468 -0.329 RESID 52 (E): CA 53.902 53.902 54.308 -0.406 RESID 52 (E): CB 32.655 32.655 32.264 0.391 RESID 52 (E): H 9.129 9.129 8.627 0.502 RESID 53 (E): N 123.170 123.170 122.936 0.234 RESID 53 (E): HA 4.328 4.328 4.280 0.048 RESID 53 (E): C 176.524 176.524 176.064 0.460 RESID 53 (E): CA 56.380 56.380 57.303 -0.923 RESID 53 (E): CB 29.500 29.500 30.592 -1.092 RESID 53 (E): H 8.726 8.726 8.818 -0.092 RESID 54 (G): N 112.491 112.491 110.236 2.255 RESID 54 (G): C 174.781 174.781 173.864 0.917 RESID 54 (G): CA 44.306 44.306 44.319 -0.013 RESID 54 (G): H 7.941 7.941 8.212 -0.271 RESID 55 (Q): N 122.070 122.070 120.207 1.863 RESID 55 (Q): HA 4.412 4.412 4.135 0.277 RESID 55 (Q): C 175.828 175.828 176.103 -0.275 RESID 55 (Q): CA 56.220 56.220 56.874 -0.654 RESID 55 (Q): CB 30.320 30.320 27.862 2.458 RESID 55 (Q): H 8.370 8.370 8.534 -0.164 RESID 56 (R): N 116.689 116.689 119.279 -2.590 RESID 56 (R): HA 4.328 4.328 4.033 0.295 RESID 56 (R): C 175.537 175.537 175.596 -0.059 RESID 56 (R): CA 55.414 55.414 56.430 -1.016 RESID 56 (R): CB 29.717 29.717 28.699 1.018 RESID 56 (R): H 8.518 8.518 8.780 -0.262 RESID 57 (G): N 108.606 108.606 106.525 2.081 RESID 57 (G): C 171.735 171.735 171.748 -0.013 RESID 57 (G): CA 44.524 44.524 44.891 -0.367 RESID 57 (G): H 7.475 7.475 7.583 -0.108 RESID 58 (P): HA 4.777 4.777 4.955 -0.178 RESID 58 (P): C 176.667 176.667 175.883 0.784 RESID 58 (P): CA 63.276 63.276 62.552 0.724 RESID 58 (P): CB 32.565 32.565 33.065 -0.500 RESID 59 (Q): N 121.103 121.103 120.642 0.461 RESID 59 (Q): HA 5.293 5.293 5.462 -0.169 RESID 59 (Q): C 173.637 173.637 174.949 -1.312 RESID 59 (Q): CA 53.776 53.776 53.143 0.633 RESID 59 (Q): CB 32.282 32.282 32.481 -0.199 RESID 59 (Q): H 9.155 9.155 8.900 0.255 RESID 60 (A): N 123.710 123.710 123.230 0.480 RESID 60 (A): HA 4.925 4.925 4.975 -0.050 RESID 60 (A): C 176.239 176.239 176.474 -0.235 RESID 60 (A): CA 51.002 51.002 52.340 -1.339 RESID 60 (A): CB 20.531 20.531 19.652 0.878 RESID 60 (A): H 8.811 8.811 8.181 0.630 RESID 61 (A): N 123.711 123.711 127.274 -3.563 RESID 61 (A): HA 4.693 4.693 4.588 0.105 RESID 61 (A): C 175.918 175.918 175.682 0.236 RESID 61 (A): CA 50.312 50.312 51.207 -0.895 RESID 61 (A): CB 23.027 23.027 21.504 1.523 RESID 61 (A): H 9.201 9.201 8.585 0.616 RESID 62 (N): N 118.664 118.664 119.586 -0.922 RESID 62 (N): HA 4.247 4.247 4.342 -0.095 RESID 62 (N): C 173.741 173.741 173.746 -0.005 RESID 62 (N): CA 53.826 53.826 53.943 -0.117 RESID 62 (N): CB 37.320 37.320 37.180 0.140 RESID 62 (N): H 9.337 9.337 8.877 0.460 RESID 63 (V): N 117.105 117.105 122.663 -5.558 RESID 63 (V): HA 4.456 4.456 4.533 -0.077 RESID 63 (V): C 175.457 175.457 174.989 0.468 RESID 63 (V): CA 62.869 62.869 62.431 0.438 RESID 63 (V): CB 31.536 31.536 31.737 -0.201 RESID 63 (V): H 8.090 8.090 8.453 -0.363 RESID 64 (Q): N 126.653 126.653 128.131 -1.478 RESID 64 (Q): HA 4.790 4.790 4.659 0.131 RESID 64 (Q): C 175.304 175.304 174.377 0.927 RESID 64 (Q): CA 53.742 53.742 54.221 -0.479 RESID 64 (Q): CB 32.370 32.370 32.466 -0.096 RESID 64 (Q): H 9.052 9.052 8.976 0.076 RESID 65 (K): N 122.351 122.351 125.843 -3.492 RESID 65 (K): HA 4.273 4.273 4.156 0.117 RESID 65 (K): C 175.514 175.514 176.131 -0.617 RESID 65 (K): CA 57.989 57.989 56.950 1.039 RESID 65 (K): CB 32.708 32.708 32.823 -0.115 RESID 65 (K): H 8.628 8.628 8.669 -0.041 N HA C CA CB H RESID 3 (Q): -2.094 0.376 2.101 -0.896 -1.087 -0.396 RESID 4 (G): -2.809 ----- 0.135 -0.279 ----- 0.068 RESID 5 (T): -1.104 0.339 0.792 -1.853 -1.097 0.021 RESID 6 (V): -0.329 -0.354 -0.134 1.274 0.714 0.029 RESID 7 (K): 5.548 0.038 -0.296 -0.668 1.023 0.426 RESID 8 (W): -5.151 -0.235 -0.301 -1.577 -1.607 -0.496 RESID 9 (F): 2.428 -0.586 -0.792 3.902 2.758 2.143 RESID 10 (N): 5.149 0.792 -1.346 -0.654 2.401 -0.276 RESID 11 (A): 2.901 -0.024 0.428 0.294 0.139 1.497 RESID 12 (E): 0.361 -0.101 0.526 0.186 -0.468 -0.189 RESID 13 (K): 0.429 -0.287 0.560 0.652 0.197 -0.069 RESID 14 (G): -0.705 ----- -0.735 0.814 ----- 0.211 RESID 15 (F): -5.677 -0.557 -2.425 -1.587 -1.573 -1.236 RESID 16 (G): 0.485 ----- -1.475 0.071 ----- -0.234 RESID 17 (F): -3.812 -0.492 -0.723 0.483 3.089 -1.198 RESID 18 (I): 0.153 -0.461 -0.082 -0.123 0.377 0.500 RESID 19 (E): 2.320 0.216 -0.225 0.415 1.075 0.156 RESID 20 (R): -0.734 -0.542 -1.597 0.134 0.316 0.875 RESID 21 (E): -0.125 -0.092 0.268 0.155 0.747 0.529 RESID 22 (N): -2.350 -0.058 0.948 0.655 -0.209 0.038 RESID 23 (G): 0.673 ----- 0.392 -0.186 ----- 0.601 RESID 24 (D): -2.547 0.076 1.553 0.771 2.159 -0.133 RESID 25 (D): -0.253 0.340 1.823 0.658 -0.150 0.819 RESID 26 (V): -1.601 -0.098 0.309 0.114 -0.422 1.080 RESID 27 (F): 4.343 -1.297 -2.557 1.056 1.053 -0.374 RESID 28 (V): 1.493 -0.013 -3.799 -2.975 -0.938 -0.931 RESID 29 (H): 0.920 -0.009 1.395 1.404 0.732 0.157 RESID 30 (F): 2.434 -0.407 0.154 1.419 -0.215 0.230 RESID 31 (S): 0.785 -0.412 -0.199 0.398 -0.671 -0.193 RESID 32 (A): 0.467 -0.158 1.392 0.053 0.980 0.298 RESID 33 (I): -0.231 -0.470 -0.602 1.248 -1.292 0.146 RESID 34 (Q): 0.720 -0.258 0.157 1.601 -0.029 0.105 RESID 35 (G): 1.576 ----- -0.144 -0.563 ----- -0.087 RESID 36 (D): -4.525 0.076 -0.265 0.624 0.416 0.284 RESID 37 (G): 0.856 ----- -0.472 0.293 ----- 0.096 RESID 38 (F): -3.239 -0.200 0.625 0.521 -0.255 0.405 RESID 39 (K): 3.465 -0.214 -1.639 -0.797 -0.238 -0.417 RESID 40 (S): -1.139 -0.659 -0.840 -0.555 -0.814 -0.046 RESID 41 (L): -3.039 0.082 -0.982 -0.654 3.210 -2.009 RESID 42 (D): -1.411 0.267 0.218 -0.282 -0.427 0.014 RESID 43 (E): -2.685 -0.735 0.059 0.930 0.595 -0.458 RESID 44 (G): -1.444 ----- -0.059 0.116 ----- -0.088 RESID 45 (Q): 1.553 -0.268 0.906 0.880 1.009 0.023 RESID 46 (A): 5.397 0.053 1.821 1.456 -1.456 0.453 RESID 47 (V): -2.023 0.714 0.747 -1.749 1.470 0.243 RESID 48 (T): -6.006 0.807 0.803 -3.631 1.898 0.488 RESID 49 (F): -11.507 -0.535 -0.808 -0.146 -3.867 -0.387 RESID 50 (D): -5.783 0.508 2.800 0.873 -0.384 0.878 RESID 51 (V): -1.777 0.541 0.873 2.290 -0.259 0.576 RESID 52 (E): -0.845 0.004 -0.329 -0.406 0.391 0.502 RESID 53 (E): 0.234 0.048 0.460 -0.923 -1.092 -0.092 RESID 54 (G): 2.255 ----- 0.917 -0.013 ----- -0.271 RESID 55 (Q): 1.863 0.277 -0.275 -0.654 2.458 -0.164 RESID 56 (R): -2.590 0.295 -0.059 -1.016 1.018 -0.262 RESID 57 (G): 2.081 ----- -0.013 -0.367 ----- -0.108 RESID 58 (P): ----- -0.178 0.784 0.724 -0.500 ----- RESID 59 (Q): 0.461 -0.169 -1.312 0.633 -0.199 0.255 RESID 60 (A): 0.480 -0.050 -0.235 -1.339 0.878 0.630 RESID 61 (A): -3.563 0.105 0.236 -0.895 1.523 0.616 RESID 62 (N): -0.922 -0.095 -0.005 -0.117 0.140 0.460 RESID 63 (V): -5.558 -0.077 0.468 0.438 -0.201 -0.363 RESID 64 (Q): -1.478 0.131 0.927 -0.479 -0.096 0.076 RESID 65 (K): -3.492 0.117 -0.617 1.039 -0.115 -0.041 DATA CS_STAT_INFO N RMS: 3.106 ppm Count: 62 Average Difference: 0.657 +/- 3.061 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 73 Average Difference: 0.017 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 64 Average Difference: -0.000 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.159 ppm Count: 63 Average Difference: -0.051 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 1.616 ppm Count: 55 Average Difference: -0.108 +/- 1.627 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 62 Average Difference: -0.087 +/- 0.614 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.589 -0.205 RESID 2 (E): C 174.000 174.000 175.586 -1.586 RESID 2 (E): CB 26.750 26.750 27.932 -1.182 RESID 3 (Q): N 116.986 116.986 126.108 -9.122 RESID 3 (Q): HA 5.164 5.164 4.904 0.260 RESID 3 (Q): C 175.957 175.957 175.334 0.623 RESID 3 (Q): CA 54.114 54.114 55.150 -1.036 RESID 3 (Q): CB 31.857 31.857 30.559 1.298 RESID 3 (Q): H 8.207 8.207 8.013 0.194 RESID 4 (G): N 108.379 108.379 113.935 -5.556 RESID 4 (G): C 172.211 172.211 172.172 0.039 RESID 4 (G): CA 45.669 45.669 45.840 -0.171 RESID 4 (G): H 8.672 8.672 9.295 -0.623 RESID 5 (T): N 114.215 114.215 116.238 -2.023 RESID 5 (T): HA 5.236 5.236 5.283 -0.047 RESID 5 (T): C 174.086 174.086 174.281 -0.195 RESID 5 (T): CA 59.981 59.981 61.366 -1.385 RESID 5 (T): CB 71.675 71.675 71.651 0.024 RESID 5 (T): H 8.544 8.544 7.968 0.576 RESID 6 (V): N 125.567 125.567 127.323 -1.756 RESID 6 (V): HA 3.553 3.553 3.938 -0.385 RESID 6 (V): C 175.510 175.510 176.125 -0.615 RESID 6 (V): CA 64.827 64.827 63.822 1.005 RESID 6 (V): CB 31.691 31.691 30.914 0.777 RESID 6 (V): H 8.859 8.859 8.795 0.064 RESID 7 (K): N 135.119 135.119 130.071 5.048 RESID 7 (K): HA 4.285 4.285 4.269 0.016 RESID 7 (K): C 176.029 176.029 176.310 -0.281 RESID 7 (K): CA 58.549 58.549 59.344 -0.795 RESID 7 (K): CB 34.865 34.865 33.721 1.145 RESID 7 (K): H 9.279 9.279 8.587 0.692 RESID 8 (W): N 111.492 111.492 119.070 -7.578 RESID 8 (W): HA 4.615 4.615 4.842 -0.227 RESID 8 (W): C 173.607 173.607 173.742 -0.135 RESID 8 (W): CA 56.060 56.060 57.436 -1.376 RESID 8 (W): CB 31.013 31.013 31.690 -0.677 RESID 8 (W): H 7.437 7.437 8.026 -0.589 RESID 9 (F): N 120.978 120.978 123.383 -2.405 RESID 9 (F): HA 4.232 4.232 4.850 -0.618 RESID 9 (F): C 172.478 172.478 173.492 -1.014 RESID 9 (F): CA 59.188 59.188 53.967 5.221 RESID 9 (F): CB 42.218 42.218 39.214 3.004 RESID 9 (F): H 9.254 9.254 8.283 0.971 RESID 10 (N): N 127.135 127.135 121.774 5.361 RESID 10 (N): HA 4.813 4.813 3.680 1.133 RESID 10 (N): C 174.155 174.155 174.954 -0.799 RESID 10 (N): CA 51.532 51.532 51.281 0.251 RESID 10 (N): CB 39.340 39.340 36.763 2.577 RESID 10 (N): H 8.220 8.220 8.347 -0.127 RESID 11 (A): N 128.688 128.688 126.688 2.000 RESID 11 (A): HA 4.059 4.059 4.036 0.023 RESID 11 (A): C 178.815 178.815 178.566 0.249 RESID 11 (A): CA 54.572 54.572 53.819 0.753 RESID 11 (A): CB 18.704 18.704 18.562 0.142 RESID 11 (A): H 9.043 9.043 7.718 1.325 RESID 12 (E): N 117.999 117.999 118.550 -0.551 RESID 12 (E): HA 4.033 4.033 4.066 -0.033 RESID 12 (E): C 178.348 178.348 177.452 0.896 RESID 12 (E): CA 59.047 59.047 58.364 0.683 RESID 12 (E): CB 29.281 29.281 29.764 -0.483 RESID 12 (E): H 8.121 8.121 8.403 -0.282 RESID 13 (K): N 116.143 116.143 115.329 0.814 RESID 13 (K): HA 4.236 4.236 4.442 -0.206 RESID 13 (K): C 177.411 177.411 176.143 1.268 RESID 13 (K): CA 56.407 56.407 55.968 0.439 RESID 13 (K): CB 33.883 33.883 34.331 -0.448 RESID 13 (K): H 7.562 7.562 7.390 0.172 RESID 14 (G): N 107.674 107.674 108.151 -0.477 RESID 14 (G): C 172.411 172.411 172.951 -0.540 RESID 14 (G): CA 46.460 46.460 45.162 1.298 RESID 14 (G): H 8.178 8.178 7.960 0.218 RESID 15 (F): N 112.634 112.634 118.425 -5.791 RESID 15 (F): HA 5.044 5.044 5.140 -0.096 RESID 15 (F): C 171.846 171.846 174.082 -2.236 RESID 15 (F): CA 55.320 55.320 56.681 -1.361 RESID 15 (F): CB 41.882 41.882 42.489 -0.607 RESID 15 (F): H 6.655 6.655 7.840 -1.185 RESID 16 (G): N 105.546 105.546 105.171 0.375 RESID 16 (G): C 170.465 170.465 171.506 -1.041 RESID 16 (G): CA 45.210 45.210 45.246 -0.036 RESID 16 (G): H 8.018 8.018 7.991 0.027 RESID 17 (F): N 114.706 114.706 118.486 -3.780 RESID 17 (F): HA 5.169 5.169 5.739 -0.571 RESID 17 (F): C 174.567 174.567 174.696 -0.129 RESID 17 (F): CA 56.740 56.740 56.001 0.739 RESID 17 (F): CB 45.922 45.922 43.540 2.382 RESID 17 (F): H 7.746 7.746 9.145 -1.399 RESID 18 (I): N 122.670 122.670 121.360 1.310 RESID 18 (I): HA 4.135 4.135 4.723 -0.588 RESID 18 (I): C 174.418 174.418 174.948 -0.530 RESID 18 (I): CA 59.917 59.917 58.669 1.248 RESID 18 (I): CB 41.519 41.519 40.083 1.436 RESID 18 (I): H 9.414 9.414 8.552 0.862 RESID 19 (E): N 126.801 126.801 125.796 1.005 RESID 19 (E): HA 4.930 4.930 4.603 0.327 RESID 19 (E): C 175.136 175.136 175.211 -0.075 RESID 19 (E): CA 55.031 55.031 55.771 -0.740 RESID 19 (E): CB 32.398 32.398 31.931 0.467 RESID 19 (E): H 9.271 9.271 8.688 0.583 RESID 20 (R): N 123.599 123.599 126.164 -2.565 RESID 20 (R): HA 4.169 4.169 4.793 -0.624 RESID 20 (R): C 176.313 176.313 176.601 -0.288 RESID 20 (R): CA 55.071 55.071 53.632 1.439 RESID 20 (R): CB 33.049 33.049 32.681 0.368 RESID 20 (R): H 9.427 9.427 8.361 1.066 RESID 21 (E): N 121.362 121.362 121.357 0.005 RESID 21 (E): HA 4.123 4.123 4.152 -0.029 RESID 21 (E): C 177.242 177.242 177.326 -0.084 RESID 21 (E): CA 58.758 58.758 58.794 -0.036 RESID 21 (E): CB 29.867 29.867 29.812 0.055 RESID 21 (E): H 9.065 9.065 8.824 0.241 RESID 22 (N): N 115.125 115.125 117.032 -1.907 RESID 22 (N): HA 4.757 4.757 4.731 0.026 RESID 22 (N): C 174.890 174.890 174.663 0.227 RESID 22 (N): CA 53.260 53.260 53.239 0.021 RESID 22 (N): CB 39.030 39.030 39.596 -0.566 RESID 22 (N): H 8.280 8.280 8.538 -0.258 RESID 23 (G): N 107.628 107.628 107.573 0.055 RESID 23 (G): C 173.040 173.040 172.094 0.946 RESID 23 (G): CA 44.629 44.629 44.106 0.523 RESID 23 (G): H 7.875 7.875 7.812 0.063 RESID 24 (D): N 119.673 119.673 119.750 -0.077 RESID 24 (D): HA 4.626 4.626 4.633 -0.007 RESID 24 (D): C 175.861 175.861 175.136 0.725 RESID 24 (D): CA 54.066 54.066 53.373 0.693 RESID 24 (D): CB 41.687 41.687 43.115 -1.428 RESID 24 (D): H 8.388 8.388 8.324 0.064 RESID 25 (D): N 120.475 120.475 118.211 2.264 RESID 25 (D): HA 5.033 5.033 4.298 0.735 RESID 25 (D): C 176.182 176.182 175.357 0.825 RESID 25 (D): CA 54.860 54.860 55.212 -0.352 RESID 25 (D): CB 42.299 42.299 39.724 2.575 RESID 25 (D): H 8.615 8.615 8.470 0.144 RESID 26 (V): N 120.104 120.104 118.493 1.611 RESID 26 (V): HA 4.342 4.342 3.883 0.459 RESID 26 (V): C 174.564 174.564 176.086 -1.522 RESID 26 (V): CA 60.578 60.578 62.102 -1.524 RESID 26 (V): CB 34.855 34.855 32.795 2.060 RESID 26 (V): H 9.290 9.290 8.201 1.089 RESID 27 (F): N 130.351 130.351 127.274 3.077 RESID 27 (F): HA 3.737 3.737 4.356 -0.619 RESID 27 (F): C 172.750 172.750 175.525 -2.775 RESID 27 (F): CA 58.906 58.906 58.702 0.204 RESID 27 (F): CB 40.230 40.230 38.041 2.189 RESID 27 (F): H 8.356 8.356 8.339 0.017 RESID 28 (V): N 124.583 124.583 123.657 0.926 RESID 28 (V): HA 4.406 4.406 4.377 0.029 RESID 28 (V): C 170.415 170.415 174.849 -4.434 RESID 28 (V): CA 57.733 57.733 61.312 -3.579 RESID 28 (V): CB 34.375 34.375 33.011 1.364 RESID 28 (V): H 7.738 7.738 8.620 -0.882 RESID 29 (H): N 127.671 127.671 121.488 6.183 RESID 29 (H): HA 4.762 4.762 5.184 -0.422 RESID 29 (H): C 177.292 177.292 174.917 2.375 RESID 29 (H): CA 55.860 55.860 53.614 2.246 RESID 29 (H): CB 33.550 33.550 32.906 0.645 RESID 29 (H): H 8.644 8.644 8.644 -0.000 RESID 30 (F): N 123.263 123.263 121.994 1.269 RESID 30 (F): HA 4.031 4.031 4.255 -0.224 RESID 30 (F): C 176.013 176.013 176.578 -0.565 RESID 30 (F): CA 59.970 59.970 60.859 -0.889 RESID 30 (F): CB 37.320 37.320 39.340 -2.020 RESID 30 (F): H 8.293 8.293 9.407 -1.114 RESID 31 (S): N 117.100 117.100 115.527 1.573 RESID 31 (S): HA 3.864 3.864 4.115 -0.251 RESID 31 (S): C 175.135 175.135 175.170 -0.035 RESID 31 (S): CA 59.831 59.831 59.710 0.121 RESID 31 (S): CB 62.609 62.609 62.706 -0.097 RESID 31 (S): H 7.604 7.604 8.299 -0.695 RESID 32 (A): N 124.110 124.110 122.028 2.082 RESID 32 (A): HA 4.473 4.473 4.372 0.101 RESID 32 (A): C 177.521 177.521 176.649 0.872 RESID 32 (A): CA 52.214 52.214 51.719 0.495 RESID 32 (A): CB 20.954 20.954 19.830 1.124 RESID 32 (A): H 8.034 8.034 7.514 0.520 RESID 33 (I): N 119.895 119.895 120.065 -0.170 RESID 33 (I): HA 3.870 3.870 3.898 -0.028 RESID 33 (I): C 175.648 175.648 175.295 0.353 RESID 33 (I): CA 62.335 62.335 60.759 1.576 RESID 33 (I): CB 37.897 37.897 37.022 0.875 RESID 33 (I): H 7.420 7.420 7.116 0.304 RESID 34 (Q): N 127.419 127.419 124.564 2.855 RESID 34 (Q): HA 4.329 4.329 4.492 -0.163 RESID 34 (Q): C 176.188 176.188 175.498 0.690 RESID 34 (Q): CA 55.470 55.470 54.192 1.278 RESID 34 (Q): CB 29.679 29.679 30.337 -0.658 RESID 34 (Q): H 8.756 8.756 8.051 0.705 RESID 35 (G): N 110.056 110.056 107.871 2.185 RESID 35 (G): C 173.464 173.464 173.526 -0.062 RESID 35 (G): CA 44.582 44.582 44.776 -0.194 RESID 35 (G): H 8.413 8.413 8.500 -0.087 RESID 36 (D): N 119.951 119.951 126.421 -6.470 RESID 36 (D): HA 4.760 4.760 4.679 0.081 RESID 36 (D): C 176.683 176.683 177.036 -0.353 RESID 36 (D): CA 53.892 53.892 53.090 0.802 RESID 36 (D): CB 41.969 41.969 40.758 1.210 RESID 36 (D): H 8.318 8.318 7.760 0.558 RESID 37 (G): N 108.637 108.637 113.466 -4.829 RESID 37 (G): C 173.823 173.823 173.679 0.144 RESID 37 (G): CA 44.777 44.777 45.970 -1.193 RESID 37 (G): H 8.328 8.328 8.403 -0.075 RESID 38 (F): N 120.574 120.574 119.351 1.223 RESID 38 (F): HA 4.437 4.437 4.887 -0.450 RESID 38 (F): C 176.130 176.130 174.577 1.553 RESID 38 (F): CA 57.899 57.899 55.838 2.061 RESID 38 (F): CB 38.978 38.978 41.694 -2.716 RESID 38 (F): H 8.159 8.159 7.706 0.453 RESID 39 (K): N 125.210 125.210 117.947 7.263 RESID 39 (K): HA 4.219 4.219 4.611 -0.392 RESID 39 (K): C 174.139 174.139 175.726 -1.587 RESID 39 (K): CA 55.616 55.616 55.613 0.003 RESID 39 (K): CB 32.390 32.390 32.800 -0.410 RESID 39 (K): H 8.281 8.281 8.604 -0.323 RESID 40 (S): N 113.646 113.646 115.938 -2.292 RESID 40 (S): HA 3.924 3.924 4.574 -0.650 RESID 40 (S): C 171.892 171.892 173.302 -1.410 RESID 40 (S): CA 56.418 56.418 57.600 -1.182 RESID 40 (S): CB 64.238 64.238 64.536 -0.298 RESID 40 (S): H 7.550 7.550 7.718 -0.168 RESID 41 (L): N 119.035 119.035 124.573 -5.538 RESID 41 (L): HA 4.387 4.387 4.447 -0.060 RESID 41 (L): C 174.127 174.127 175.610 -1.483 RESID 41 (L): CA 52.783 52.783 53.489 -0.705 RESID 41 (L): CB 45.968 45.968 43.311 2.657 RESID 41 (L): H 5.975 5.975 8.181 -2.206 RESID 42 (D): N 119.827 119.827 121.453 -1.626 RESID 42 (D): HA 4.833 4.833 4.578 0.255 RESID 42 (D): C 175.645 175.645 175.630 0.015 RESID 42 (D): CA 52.608 52.608 52.952 -0.344 RESID 42 (D): CB 42.801 42.801 42.210 0.591 RESID 42 (D): H 8.264 8.264 8.437 -0.173 RESID 43 (E): N 120.722 120.722 123.496 -2.774 RESID 43 (E): HA 3.546 3.546 4.207 -0.661 RESID 43 (E): C 177.348 177.348 177.296 0.052 RESID 43 (E): CA 58.276 58.276 56.876 1.400 RESID 43 (E): CB 29.379 29.379 29.012 0.367 RESID 43 (E): H 8.676 8.676 9.083 -0.407 RESID 44 (G): N 113.780 113.780 113.481 0.299 RESID 44 (G): C 173.863 173.863 173.913 -0.050 RESID 44 (G): CA 44.865 44.865 44.868 -0.003 RESID 44 (G): H 9.052 9.052 8.955 0.097 RESID 45 (Q): N 120.501 120.501 118.946 1.555 RESID 45 (Q): HA 4.161 4.161 4.452 -0.291 RESID 45 (Q): C 175.485 175.485 174.557 0.928 RESID 45 (Q): CA 55.902 55.902 54.949 0.953 RESID 45 (Q): CB 30.492 30.492 29.957 0.534 RESID 45 (Q): H 7.693 7.693 7.716 -0.023 RESID 46 (A): N 130.602 130.602 125.198 5.404 RESID 46 (A): HA 4.979 4.979 5.286 -0.307 RESID 46 (A): C 178.200 178.200 176.483 1.717 RESID 46 (A): CA 52.299 52.299 50.975 1.324 RESID 46 (A): CB 18.947 18.947 19.652 -0.705 RESID 46 (A): H 8.924 8.924 8.510 0.414 RESID 47 (V): N 115.106 115.106 119.327 -4.221 RESID 47 (V): HA 5.420 5.420 4.579 0.841 RESID 47 (V): C 175.545 175.545 174.264 1.281 RESID 47 (V): CA 58.798 58.798 60.149 -1.351 RESID 47 (V): CB 37.068 37.068 35.068 2.000 RESID 47 (V): H 8.705 8.705 8.977 -0.272 RESID 48 (T): N 112.990 112.990 115.488 -2.498 RESID 48 (T): HA 5.432 5.432 5.211 0.221 RESID 48 (T): C 173.871 173.871 173.135 0.736 RESID 48 (T): CA 59.986 59.986 61.289 -1.303 RESID 48 (T): CB 71.181 71.181 71.530 -0.349 RESID 48 (T): H 9.050 9.050 8.662 0.388 RESID 49 (F): N 115.845 115.845 122.095 -6.250 RESID 49 (F): HA 5.027 5.027 5.437 -0.410 RESID 49 (F): C 171.959 171.959 174.504 -2.545 RESID 49 (F): CA 56.433 56.433 56.858 -0.424 RESID 49 (F): CB 39.766 39.766 43.835 -4.069 RESID 49 (F): H 8.148 8.148 9.096 -0.948 RESID 50 (D): N 118.155 118.155 120.688 -2.533 RESID 50 (D): HA 5.211 5.211 4.884 0.327 RESID 50 (D): C 175.646 175.646 174.552 1.094 RESID 50 (D): CA 52.596 52.596 52.928 -0.332 RESID 50 (D): CB 43.925 43.925 44.044 -0.119 RESID 50 (D): H 8.865 8.865 8.940 -0.075 RESID 51 (V): N 120.517 120.517 123.123 -2.606 RESID 51 (V): HA 4.779 4.779 4.835 -0.056 RESID 51 (V): C 175.099 175.099 175.069 0.030 RESID 51 (V): CA 61.697 61.697 60.441 1.256 RESID 51 (V): CB 33.946 33.946 34.341 -0.395 RESID 51 (V): H 8.723 8.723 8.491 0.232 RESID 52 (E): N 127.198 127.198 129.768 -2.570 RESID 52 (E): HA 4.735 4.735 4.721 0.014 RESID 52 (E): C 175.139 175.139 175.093 0.046 RESID 52 (E): CA 53.902 53.902 54.957 -1.055 RESID 52 (E): CB 32.655 32.655 32.739 -0.084 RESID 52 (E): H 9.129 9.129 9.052 0.077 RESID 53 (E): N 123.170 123.170 124.328 -1.158 RESID 53 (E): HA 4.328 4.328 4.324 0.004 RESID 53 (E): C 176.524 176.524 176.074 0.450 RESID 53 (E): CA 56.380 56.380 56.290 0.090 RESID 53 (E): CB 29.500 29.500 30.431 -0.931 RESID 53 (E): H 8.726 8.726 8.824 -0.098 RESID 54 (G): N 112.491 112.491 112.516 -0.025 RESID 54 (G): C 174.781 174.781 173.909 0.872 RESID 54 (G): CA 44.306 44.306 44.362 -0.056 RESID 54 (G): H 7.941 7.941 7.925 0.016 RESID 55 (Q): N 122.070 122.070 116.976 5.094 RESID 55 (Q): HA 4.412 4.412 4.368 0.044 RESID 55 (Q): C 175.828 175.828 177.133 -1.305 RESID 55 (Q): CA 56.220 56.220 57.098 -0.878 RESID 55 (Q): CB 30.320 30.320 29.024 1.296 RESID 55 (Q): H 8.370 8.370 8.175 0.195 RESID 56 (R): N 116.689 116.689 119.821 -3.132 RESID 56 (R): HA 4.328 4.328 4.390 -0.062 RESID 56 (R): C 175.537 175.537 176.221 -0.684 RESID 56 (R): CA 55.414 55.414 57.417 -2.003 RESID 56 (R): CB 29.717 29.717 31.510 -1.793 RESID 56 (R): H 8.518 8.518 8.241 0.277 RESID 57 (G): N 108.606 108.606 106.416 2.190 RESID 57 (G): C 171.735 171.735 171.975 -0.240 RESID 57 (G): CA 44.524 44.524 44.828 -0.304 RESID 57 (G): H 7.475 7.475 7.627 -0.152 RESID 58 (P): HA 4.777 4.777 4.745 0.032 RESID 58 (P): C 176.667 176.667 175.723 0.944 RESID 58 (P): CA 63.276 63.276 62.753 0.523 RESID 58 (P): CB 32.565 32.565 31.646 0.919 RESID 59 (Q): N 121.103 121.103 124.682 -3.579 RESID 59 (Q): HA 5.293 5.293 5.002 0.291 RESID 59 (Q): C 173.637 173.637 175.113 -1.476 RESID 59 (Q): CA 53.776 53.776 54.531 -0.755 RESID 59 (Q): CB 32.282 32.282 31.500 0.782 RESID 59 (Q): H 9.155 9.155 9.189 -0.034 RESID 60 (A): N 123.710 123.710 127.097 -3.387 RESID 60 (A): HA 4.925 4.925 4.924 0.001 RESID 60 (A): C 176.239 176.239 175.635 0.604 RESID 60 (A): CA 51.002 51.002 51.146 -0.144 RESID 60 (A): CB 20.531 20.531 19.372 1.159 RESID 60 (A): H 8.811 8.811 8.892 -0.081 RESID 61 (A): N 123.711 123.711 127.329 -3.618 RESID 61 (A): HA 4.693 4.693 4.966 -0.273 RESID 61 (A): C 175.918 175.918 175.768 0.150 RESID 61 (A): CA 50.312 50.312 49.853 0.459 RESID 61 (A): CB 23.027 23.027 22.998 0.028 RESID 61 (A): H 9.201 9.201 9.192 0.009 RESID 62 (N): N 118.664 118.664 116.144 2.520 RESID 62 (N): HA 4.247 4.247 4.306 -0.059 RESID 62 (N): C 173.741 173.741 174.385 -0.644 RESID 62 (N): CA 53.826 53.826 54.167 -0.341 RESID 62 (N): CB 37.320 37.320 36.855 0.466 RESID 62 (N): H 9.337 9.337 8.829 0.508 RESID 63 (V): N 117.105 117.105 121.756 -4.651 RESID 63 (V): HA 4.456 4.456 3.351 1.105 RESID 63 (V): C 175.457 175.457 175.223 0.234 RESID 63 (V): CA 62.869 62.869 62.957 -0.088 RESID 63 (V): CB 31.536 31.536 31.314 0.222 RESID 63 (V): H 8.090 8.090 7.843 0.247 RESID 64 (Q): N 126.653 126.653 128.989 -2.336 RESID 64 (Q): HA 4.790 4.790 4.448 0.342 RESID 64 (Q): C 175.304 175.304 174.515 0.789 RESID 64 (Q): CA 53.742 53.742 54.350 -0.608 RESID 64 (Q): CB 32.370 32.370 32.190 0.180 RESID 64 (Q): H 9.052 9.052 8.698 0.354 RESID 65 (K): N 122.351 122.351 125.267 -2.916 RESID 65 (K): HA 4.273 4.273 4.282 -0.009 RESID 65 (K): C 175.514 175.514 175.554 -0.040 RESID 65 (K): CA 57.989 57.989 55.886 2.103 RESID 65 (K): CB 32.708 32.708 33.420 -0.712 RESID 65 (K): H 8.628 8.628 8.517 0.111 N HA C CA CB H RESID 3 (Q): -9.122 0.260 0.623 -1.036 1.298 0.194 RESID 4 (G): -5.556 ----- 0.039 -0.171 ----- -0.623 RESID 5 (T): -2.023 -0.047 -0.195 -1.385 0.024 0.576 RESID 6 (V): -1.756 -0.385 -0.615 1.005 0.777 0.064 RESID 7 (K): 5.048 0.016 -0.281 -0.795 1.145 0.692 RESID 8 (W): -7.578 -0.227 -0.135 -1.376 -0.677 -0.589 RESID 9 (F): -2.405 -0.618 -1.014 5.221 3.004 0.971 RESID 10 (N): 5.361 1.133 -0.799 0.251 2.577 -0.127 RESID 11 (A): 2.000 0.023 0.249 0.753 0.142 1.325 RESID 12 (E): -0.551 -0.033 0.896 0.683 -0.483 -0.282 RESID 13 (K): 0.814 -0.206 1.268 0.439 -0.448 0.172 RESID 14 (G): -0.477 ----- -0.540 1.298 ----- 0.218 RESID 15 (F): -5.791 -0.096 -2.236 -1.361 -0.607 -1.185 RESID 16 (G): 0.375 ----- -1.041 -0.036 ----- 0.027 RESID 17 (F): -3.780 -0.571 -0.129 0.739 2.382 -1.399 RESID 18 (I): 1.310 -0.588 -0.530 1.248 1.436 0.862 RESID 19 (E): 1.005 0.327 -0.075 -0.740 0.467 0.583 RESID 20 (R): -2.565 -0.624 -0.288 1.439 0.368 1.066 RESID 21 (E): 0.005 -0.029 -0.084 -0.036 0.055 0.241 RESID 22 (N): -1.907 0.026 0.227 0.021 -0.566 -0.258 RESID 23 (G): 0.055 ----- 0.946 0.523 ----- 0.063 RESID 24 (D): -0.077 -0.007 0.725 0.693 -1.428 0.064 RESID 25 (D): 2.264 0.735 0.825 -0.352 2.575 0.144 RESID 26 (V): 1.611 0.459 -1.522 -1.524 2.060 1.089 RESID 27 (F): 3.077 -0.619 -2.775 0.204 2.189 0.017 RESID 28 (V): 0.926 0.029 -4.434 -3.579 1.364 -0.882 RESID 29 (H): 6.183 -0.422 2.375 2.246 0.645 -0.000 RESID 30 (F): 1.269 -0.224 -0.565 -0.889 -2.020 -1.114 RESID 31 (S): 1.573 -0.251 -0.035 0.121 -0.097 -0.695 RESID 32 (A): 2.082 0.101 0.872 0.495 1.124 0.520 RESID 33 (I): -0.170 -0.028 0.353 1.576 0.875 0.304 RESID 34 (Q): 2.855 -0.163 0.690 1.278 -0.658 0.705 RESID 35 (G): 2.185 ----- -0.062 -0.194 ----- -0.087 RESID 36 (D): -6.470 0.081 -0.353 0.802 1.210 0.558 RESID 37 (G): -4.829 ----- 0.144 -1.193 ----- -0.075 RESID 38 (F): 1.223 -0.450 1.553 2.061 -2.716 0.453 RESID 39 (K): 7.263 -0.392 -1.587 0.003 -0.410 -0.323 RESID 40 (S): -2.292 -0.650 -1.410 -1.182 -0.298 -0.168 RESID 41 (L): -5.538 -0.060 -1.483 -0.705 2.657 -2.206 RESID 42 (D): -1.626 0.255 0.015 -0.344 0.591 -0.173 RESID 43 (E): -2.774 -0.661 0.052 1.400 0.367 -0.407 RESID 44 (G): 0.299 ----- -0.050 -0.003 ----- 0.097 RESID 45 (Q): 1.555 -0.291 0.928 0.953 0.534 -0.023 RESID 46 (A): 5.404 -0.307 1.717 1.324 -0.705 0.414 RESID 47 (V): -4.221 0.841 1.281 -1.351 2.000 -0.272 RESID 48 (T): -2.498 0.221 0.736 -1.303 -0.349 0.388 RESID 49 (F): -6.250 -0.410 -2.545 -0.424 -4.069 -0.948 RESID 50 (D): -2.533 0.327 1.094 -0.332 -0.119 -0.075 RESID 51 (V): -2.606 -0.056 0.030 1.256 -0.395 0.232 RESID 52 (E): -2.570 0.014 0.046 -1.055 -0.084 0.077 RESID 53 (E): -1.158 0.004 0.450 0.090 -0.931 -0.098 RESID 54 (G): -0.025 ----- 0.872 -0.056 ----- 0.016 RESID 55 (Q): 5.094 0.044 -1.305 -0.878 1.296 0.195 RESID 56 (R): -3.132 -0.062 -0.684 -2.003 -1.793 0.277 RESID 57 (G): 2.190 ----- -0.240 -0.304 ----- -0.152 RESID 58 (P): ----- 0.032 0.944 0.523 0.919 ----- RESID 59 (Q): -3.579 0.291 -1.476 -0.755 0.782 -0.034 RESID 60 (A): -3.387 0.001 0.604 -0.144 1.159 -0.081 RESID 61 (A): -3.618 -0.273 0.150 0.459 0.028 0.009 RESID 62 (N): 2.520 -0.059 -0.644 -0.341 0.466 0.508 RESID 63 (V): -4.651 1.105 0.234 -0.088 0.222 0.247 RESID 64 (Q): -2.336 0.342 0.789 -0.608 0.180 0.354 RESID 65 (K): -2.916 -0.009 -0.040 2.103 -0.712 0.111 DATA CS_STAT_INFO N RMS: 3.556 ppm Count: 62 Average Difference: 0.762 +/- 3.502 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 73 Average Difference: -0.018 +/- 0.417 ppm DATA CS_STAT_INFO C RMS: 1.147 ppm Count: 64 Average Difference: 0.141 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.260 ppm Count: 63 Average Difference: -0.074 +/- 1.268 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 55 Average Difference: -0.294 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 62 Average Difference: -0.025 +/- 0.606 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.355 0.029 RESID 2 (E): C 174.000 174.000 174.196 -0.196 RESID 2 (E): CB 26.750 26.750 27.751 -1.001 RESID 3 (Q): N 116.986 116.986 123.424 -6.438 RESID 3 (Q): HA 5.164 5.164 5.167 -0.003 RESID 3 (Q): C 175.957 175.957 174.659 1.298 RESID 3 (Q): CA 54.114 54.114 54.172 -0.058 RESID 3 (Q): CB 31.857 31.857 32.322 -0.465 RESID 3 (Q): H 8.207 8.207 7.690 0.517 RESID 4 (G): N 108.379 108.379 111.459 -3.080 RESID 4 (G): C 172.211 172.211 172.030 0.181 RESID 4 (G): CA 45.669 45.669 45.763 -0.094 RESID 4 (G): H 8.672 8.672 8.824 -0.152 RESID 5 (T): N 114.215 114.215 117.198 -2.983 RESID 5 (T): HA 5.236 5.236 4.959 0.277 RESID 5 (T): C 174.086 174.086 174.945 -0.859 RESID 5 (T): CA 59.981 59.981 62.745 -2.764 RESID 5 (T): CB 71.675 71.675 69.844 1.831 RESID 5 (T): H 8.544 8.544 8.047 0.497 RESID 6 (V): N 125.567 125.567 128.219 -2.652 RESID 6 (V): HA 3.553 3.553 3.921 -0.368 RESID 6 (V): C 175.510 175.510 176.003 -0.493 RESID 6 (V): CA 64.827 64.827 63.645 1.182 RESID 6 (V): CB 31.691 31.691 30.935 0.756 RESID 6 (V): H 8.859 8.859 9.205 -0.346 RESID 7 (K): N 135.119 135.119 130.139 4.980 RESID 7 (K): HA 4.285 4.285 4.270 0.015 RESID 7 (K): C 176.029 176.029 176.191 -0.162 RESID 7 (K): CA 58.549 58.549 58.909 -0.360 RESID 7 (K): CB 34.865 34.865 33.699 1.166 RESID 7 (K): H 9.279 9.279 8.391 0.888 RESID 8 (W): N 111.492 111.492 118.553 -7.061 RESID 8 (W): HA 4.615 4.615 4.779 -0.164 RESID 8 (W): C 173.607 173.607 173.884 -0.277 RESID 8 (W): CA 56.060 56.060 57.734 -1.674 RESID 8 (W): CB 31.013 31.013 31.250 -0.237 RESID 8 (W): H 7.437 7.437 7.978 -0.541 RESID 9 (F): N 120.978 120.978 123.364 -2.386 RESID 9 (F): HA 4.232 4.232 4.646 -0.414 RESID 9 (F): C 172.478 172.478 173.548 -1.070 RESID 9 (F): CA 59.188 59.188 54.647 4.541 RESID 9 (F): CB 42.218 42.218 39.391 2.827 RESID 9 (F): H 9.254 9.254 8.323 0.930 RESID 10 (N): N 127.135 127.135 122.657 4.478 RESID 10 (N): HA 4.813 4.813 3.492 1.321 RESID 10 (N): C 174.155 174.155 175.500 -1.345 RESID 10 (N): CA 51.532 51.532 51.246 0.286 RESID 10 (N): CB 39.340 39.340 36.371 2.969 RESID 10 (N): H 8.220 8.220 8.506 -0.286 RESID 11 (A): N 128.688 128.688 125.896 2.792 RESID 11 (A): HA 4.059 4.059 4.006 0.053 RESID 11 (A): C 178.815 178.815 178.479 0.336 RESID 11 (A): CA 54.572 54.572 53.892 0.680 RESID 11 (A): CB 18.704 18.704 18.493 0.211 RESID 11 (A): H 9.043 9.043 7.492 1.551 RESID 12 (E): N 117.999 117.999 118.864 -0.865 RESID 12 (E): HA 4.033 4.033 4.070 -0.037 RESID 12 (E): C 178.348 178.348 177.650 0.698 RESID 12 (E): CA 59.047 59.047 58.450 0.597 RESID 12 (E): CB 29.281 29.281 29.791 -0.510 RESID 12 (E): H 8.121 8.121 8.291 -0.170 RESID 13 (K): N 116.143 116.143 115.569 0.574 RESID 13 (K): HA 4.236 4.236 4.393 -0.157 RESID 13 (K): C 177.411 177.411 175.835 1.576 RESID 13 (K): CA 56.407 56.407 55.813 0.594 RESID 13 (K): CB 33.883 33.883 33.975 -0.092 RESID 13 (K): H 7.562 7.562 7.543 0.019 RESID 14 (G): N 107.674 107.674 108.331 -0.657 RESID 14 (G): C 172.411 172.411 173.080 -0.669 RESID 14 (G): CA 46.460 46.460 45.202 1.258 RESID 14 (G): H 8.178 8.178 7.712 0.466 RESID 15 (F): N 112.634 112.634 118.229 -5.595 RESID 15 (F): HA 5.044 5.044 4.842 0.202 RESID 15 (F): C 171.846 171.846 174.033 -2.187 RESID 15 (F): CA 55.320 55.320 56.455 -1.135 RESID 15 (F): CB 41.882 41.882 42.035 -0.153 RESID 15 (F): H 6.655 6.655 7.654 -0.999 RESID 16 (G): N 105.546 105.546 105.117 0.429 RESID 16 (G): C 170.465 170.465 171.667 -1.202 RESID 16 (G): CA 45.210 45.210 44.881 0.329 RESID 16 (G): H 8.018 8.018 7.848 0.170 RESID 17 (F): N 114.706 114.706 118.817 -4.111 RESID 17 (F): HA 5.169 5.169 5.763 -0.594 RESID 17 (F): C 174.567 174.567 174.970 -0.403 RESID 17 (F): CA 56.740 56.740 56.091 0.649 RESID 17 (F): CB 45.922 45.922 43.333 2.589 RESID 17 (F): H 7.746 7.746 8.673 -0.927 RESID 18 (I): N 122.670 122.670 121.211 1.459 RESID 18 (I): HA 4.135 4.135 4.662 -0.527 RESID 18 (I): C 174.418 174.418 174.106 0.312 RESID 18 (I): CA 59.917 59.917 60.274 -0.357 RESID 18 (I): CB 41.519 41.519 42.732 -1.213 RESID 18 (I): H 9.414 9.414 8.657 0.757 RESID 19 (E): N 126.801 126.801 124.842 1.959 RESID 19 (E): HA 4.930 4.930 4.856 0.074 RESID 19 (E): C 175.136 175.136 175.327 -0.191 RESID 19 (E): CA 55.031 55.031 54.807 0.224 RESID 19 (E): CB 32.398 32.398 32.485 -0.087 RESID 19 (E): H 9.271 9.271 8.938 0.333 RESID 20 (R): N 123.599 123.599 126.440 -2.841 RESID 20 (R): HA 4.169 4.169 4.781 -0.612 RESID 20 (R): C 176.313 176.313 177.845 -1.532 RESID 20 (R): CA 55.071 55.071 55.703 -0.632 RESID 20 (R): CB 33.049 33.049 31.460 1.589 RESID 20 (R): H 9.427 9.427 8.487 0.940 RESID 21 (E): N 121.362 121.362 123.152 -1.790 RESID 21 (E): HA 4.123 4.123 4.249 -0.126 RESID 21 (E): C 177.242 177.242 176.815 0.427 RESID 21 (E): CA 58.758 58.758 58.214 0.544 RESID 21 (E): CB 29.867 29.867 29.701 0.166 RESID 21 (E): H 9.065 9.065 8.520 0.545 RESID 22 (N): N 115.125 115.125 117.005 -1.880 RESID 22 (N): HA 4.757 4.757 4.792 -0.035 RESID 22 (N): C 174.890 174.890 174.232 0.658 RESID 22 (N): CA 53.260 53.260 52.859 0.401 RESID 22 (N): CB 39.030 39.030 39.307 -0.277 RESID 22 (N): H 8.280 8.280 8.379 -0.099 RESID 23 (G): N 107.628 107.628 107.652 -0.024 RESID 23 (G): C 173.040 173.040 172.338 0.702 RESID 23 (G): CA 44.629 44.629 44.707 -0.078 RESID 23 (G): H 7.875 7.875 7.239 0.636 RESID 24 (D): N 119.673 119.673 122.549 -2.876 RESID 24 (D): HA 4.626 4.626 4.460 0.166 RESID 24 (D): C 175.861 175.861 176.081 -0.220 RESID 24 (D): CA 54.066 54.066 54.570 -0.504 RESID 24 (D): CB 41.687 41.687 41.695 -0.008 RESID 24 (D): H 8.388 8.388 8.291 0.097 RESID 25 (D): N 120.475 120.475 118.991 1.484 RESID 25 (D): HA 5.033 5.033 4.257 0.776 RESID 25 (D): C 176.182 176.182 174.466 1.716 RESID 25 (D): CA 54.860 54.860 54.959 -0.099 RESID 25 (D): CB 42.299 42.299 40.700 1.599 RESID 25 (D): H 8.615 8.615 8.414 0.201 RESID 26 (V): N 120.104 120.104 121.219 -1.115 RESID 26 (V): HA 4.342 4.342 4.163 0.179 RESID 26 (V): C 174.564 174.564 174.927 -0.363 RESID 26 (V): CA 60.578 60.578 60.685 -0.108 RESID 26 (V): CB 34.855 34.855 34.434 0.421 RESID 26 (V): H 9.290 9.290 8.452 0.838 RESID 27 (F): N 130.351 130.351 126.236 4.115 RESID 27 (F): HA 3.737 3.737 4.748 -1.011 RESID 27 (F): C 172.750 172.750 175.651 -2.901 RESID 27 (F): CA 58.906 58.906 57.528 1.378 RESID 27 (F): CB 40.230 40.230 38.436 1.794 RESID 27 (F): H 8.356 8.356 8.336 0.020 RESID 28 (V): N 124.583 124.583 125.091 -0.508 RESID 28 (V): HA 4.406 4.406 4.067 0.339 RESID 28 (V): C 170.415 170.415 175.016 -4.601 RESID 28 (V): CA 57.733 57.733 62.310 -4.577 RESID 28 (V): CB 34.375 34.375 32.194 2.181 RESID 28 (V): H 7.738 7.738 8.797 -1.059 RESID 29 (H): N 127.671 127.671 124.962 2.709 RESID 29 (H): HA 4.762 4.762 5.162 -0.400 RESID 29 (H): C 177.292 177.292 176.899 0.393 RESID 29 (H): CA 55.860 55.860 54.667 1.193 RESID 29 (H): CB 33.550 33.550 33.655 -0.105 RESID 29 (H): H 8.644 8.644 7.929 0.715 RESID 30 (F): N 123.263 123.263 119.398 3.865 RESID 30 (F): HA 4.031 4.031 4.426 -0.395 RESID 30 (F): C 176.013 176.013 175.694 0.319 RESID 30 (F): CA 59.970 59.970 60.167 -0.197 RESID 30 (F): CB 37.320 37.320 38.325 -1.005 RESID 30 (F): H 8.293 8.293 9.137 -0.844 RESID 31 (S): N 117.100 117.100 114.350 2.750 RESID 31 (S): HA 3.864 3.864 4.085 -0.221 RESID 31 (S): C 175.135 175.135 175.692 -0.557 RESID 31 (S): CA 59.831 59.831 59.209 0.622 RESID 31 (S): CB 62.609 62.609 62.379 0.230 RESID 31 (S): H 7.604 7.604 7.526 0.078 RESID 32 (A): N 124.110 124.110 124.852 -0.742 RESID 32 (A): HA 4.473 4.473 4.363 0.110 RESID 32 (A): C 177.521 177.521 177.098 0.423 RESID 32 (A): CA 52.214 52.214 52.790 -0.576 RESID 32 (A): CB 20.954 20.954 19.139 1.815 RESID 32 (A): H 8.034 8.034 7.724 0.310 RESID 33 (I): N 119.895 119.895 119.786 0.109 RESID 33 (I): HA 3.870 3.870 3.816 0.054 RESID 33 (I): C 175.648 175.648 175.163 0.485 RESID 33 (I): CA 62.335 62.335 61.729 0.606 RESID 33 (I): CB 37.897 37.897 38.414 -0.517 RESID 33 (I): H 7.420 7.420 7.471 -0.051 RESID 34 (Q): N 127.419 127.419 126.282 1.137 RESID 34 (Q): HA 4.329 4.329 4.531 -0.202 RESID 34 (Q): C 176.188 176.188 176.133 0.055 RESID 34 (Q): CA 55.470 55.470 54.293 1.177 RESID 34 (Q): CB 29.679 29.679 30.129 -0.450 RESID 34 (Q): H 8.756 8.756 8.132 0.624 RESID 35 (G): N 110.056 110.056 107.782 2.274 RESID 35 (G): C 173.464 173.464 175.219 -1.755 RESID 35 (G): CA 44.582 44.582 45.001 -0.419 RESID 35 (G): H 8.413 8.413 8.449 -0.036 RESID 36 (D): N 119.951 119.951 117.756 2.195 RESID 36 (D): HA 4.760 4.760 4.398 0.362 RESID 36 (D): C 176.683 176.683 176.166 0.517 RESID 36 (D): CA 53.892 53.892 56.119 -2.227 RESID 36 (D): CB 41.969 41.969 40.607 1.362 RESID 36 (D): H 8.318 8.318 8.700 -0.382 RESID 37 (G): N 108.637 108.637 105.592 3.045 RESID 37 (G): C 173.823 173.823 173.647 0.176 RESID 37 (G): CA 44.777 44.777 44.472 0.305 RESID 37 (G): H 8.328 8.328 8.101 0.227 RESID 38 (F): N 120.574 120.574 120.091 0.483 RESID 38 (F): HA 4.437 4.437 4.716 -0.279 RESID 38 (F): C 176.130 176.130 174.378 1.752 RESID 38 (F): CA 57.899 57.899 57.286 0.613 RESID 38 (F): CB 38.978 38.978 41.092 -2.114 RESID 38 (F): H 8.159 8.159 7.761 0.398 RESID 39 (K): N 125.210 125.210 118.075 7.135 RESID 39 (K): HA 4.219 4.219 4.275 -0.056 RESID 39 (K): C 174.139 174.139 175.287 -1.148 RESID 39 (K): CA 55.616 55.616 56.529 -0.913 RESID 39 (K): CB 32.390 32.390 33.254 -0.864 RESID 39 (K): H 8.281 8.281 8.423 -0.142 RESID 40 (S): N 113.646 113.646 116.716 -3.070 RESID 40 (S): HA 3.924 3.924 4.035 -0.111 RESID 40 (S): C 171.892 171.892 173.822 -1.930 RESID 40 (S): CA 56.418 56.418 57.827 -1.409 RESID 40 (S): CB 64.238 64.238 63.749 0.489 RESID 40 (S): H 7.550 7.550 7.957 -0.407 RESID 41 (L): N 119.035 119.035 125.567 -6.532 RESID 41 (L): HA 4.387 4.387 4.380 0.007 RESID 41 (L): C 174.127 174.127 175.798 -1.671 RESID 41 (L): CA 52.783 52.783 53.766 -0.983 RESID 41 (L): CB 45.968 45.968 43.960 2.008 RESID 41 (L): H 5.975 5.975 7.670 -1.695 RESID 42 (D): N 119.827 119.827 122.205 -2.378 RESID 42 (D): HA 4.833 4.833 4.757 0.076 RESID 42 (D): C 175.645 175.645 175.572 0.073 RESID 42 (D): CA 52.608 52.608 54.137 -1.529 RESID 42 (D): CB 42.801 42.801 41.908 0.893 RESID 42 (D): H 8.264 8.264 8.534 -0.270 RESID 43 (E): N 120.722 120.722 125.343 -4.621 RESID 43 (E): HA 3.546 3.546 4.372 -0.826 RESID 43 (E): C 177.348 177.348 177.327 0.021 RESID 43 (E): CA 58.276 58.276 56.403 1.873 RESID 43 (E): CB 29.379 29.379 28.520 0.859 RESID 43 (E): H 8.676 8.676 8.976 -0.300 RESID 44 (G): N 113.780 113.780 114.785 -1.005 RESID 44 (G): C 173.863 173.863 173.828 0.035 RESID 44 (G): CA 44.865 44.865 44.879 -0.014 RESID 44 (G): H 9.052 9.052 9.170 -0.118 RESID 45 (Q): N 120.501 120.501 118.663 1.838 RESID 45 (Q): HA 4.161 4.161 4.524 -0.363 RESID 45 (Q): C 175.485 175.485 174.322 1.163 RESID 45 (Q): CA 55.902 55.902 54.823 1.079 RESID 45 (Q): CB 30.492 30.492 30.135 0.357 RESID 45 (Q): H 7.693 7.693 7.683 0.010 RESID 46 (A): N 130.602 130.602 124.419 6.183 RESID 46 (A): HA 4.979 4.979 5.327 -0.348 RESID 46 (A): C 178.200 178.200 176.430 1.770 RESID 46 (A): CA 52.299 52.299 50.844 1.455 RESID 46 (A): CB 18.947 18.947 20.151 -1.204 RESID 46 (A): H 8.924 8.924 8.535 0.389 RESID 47 (V): N 115.106 115.106 118.583 -3.477 RESID 47 (V): HA 5.420 5.420 4.605 0.815 RESID 47 (V): C 175.545 175.545 174.398 1.147 RESID 47 (V): CA 58.798 58.798 60.354 -1.556 RESID 47 (V): CB 37.068 37.068 35.419 1.649 RESID 47 (V): H 8.705 8.705 9.030 -0.325 RESID 48 (T): N 112.990 112.990 117.469 -4.479 RESID 48 (T): HA 5.432 5.432 5.091 0.341 RESID 48 (T): C 173.871 173.871 173.665 0.206 RESID 48 (T): CA 59.986 59.986 61.725 -1.739 RESID 48 (T): CB 71.181 71.181 70.334 0.847 RESID 48 (T): H 9.050 9.050 8.292 0.758 RESID 49 (F): N 115.845 115.845 121.348 -5.503 RESID 49 (F): HA 5.027 5.027 5.479 -0.452 RESID 49 (F): C 171.959 171.959 172.795 -0.836 RESID 49 (F): CA 56.433 56.433 55.824 0.609 RESID 49 (F): CB 39.766 39.766 41.646 -1.880 RESID 49 (F): H 8.148 8.148 8.860 -0.712 RESID 50 (D): N 118.155 118.155 117.008 1.147 RESID 50 (D): HA 5.211 5.211 4.837 0.374 RESID 50 (D): C 175.646 175.646 174.076 1.570 RESID 50 (D): CA 52.596 52.596 52.553 0.043 RESID 50 (D): CB 43.925 43.925 44.519 -0.594 RESID 50 (D): H 8.865 8.865 8.664 0.201 RESID 51 (V): N 120.517 120.517 120.117 0.400 RESID 51 (V): HA 4.779 4.779 4.845 -0.066 RESID 51 (V): C 175.099 175.099 174.924 0.175 RESID 51 (V): CA 61.697 61.697 59.836 1.861 RESID 51 (V): CB 33.946 33.946 35.331 -1.385 RESID 51 (V): H 8.723 8.723 8.438 0.285 RESID 52 (E): N 127.198 127.198 128.953 -1.755 RESID 52 (E): HA 4.735 4.735 4.604 0.131 RESID 52 (E): C 175.139 175.139 175.354 -0.215 RESID 52 (E): CA 53.902 53.902 54.925 -1.023 RESID 52 (E): CB 32.655 32.655 30.412 2.243 RESID 52 (E): H 9.129 9.129 9.179 -0.050 RESID 53 (E): N 123.170 123.170 125.536 -2.366 RESID 53 (E): HA 4.328 4.328 4.392 -0.064 RESID 53 (E): C 176.524 176.524 176.227 0.297 RESID 53 (E): CA 56.380 56.380 56.541 -0.161 RESID 53 (E): CB 29.500 29.500 30.345 -0.845 RESID 53 (E): H 8.726 8.726 8.831 -0.105 RESID 54 (G): N 112.491 112.491 112.663 -0.172 RESID 54 (G): C 174.781 174.781 173.560 1.221 RESID 54 (G): CA 44.306 44.306 44.875 -0.569 RESID 54 (G): H 7.941 7.941 8.201 -0.260 RESID 55 (Q): N 122.070 122.070 118.045 4.025 RESID 55 (Q): HA 4.412 4.412 4.341 0.071 RESID 55 (Q): C 175.828 175.828 175.991 -0.163 RESID 55 (Q): CA 56.220 56.220 56.376 -0.156 RESID 55 (Q): CB 30.320 30.320 29.093 1.227 RESID 55 (Q): H 8.370 8.370 8.134 0.236 RESID 56 (R): N 116.689 116.689 118.419 -1.730 RESID 56 (R): HA 4.328 4.328 4.422 -0.094 RESID 56 (R): C 175.537 175.537 174.992 0.545 RESID 56 (R): CA 55.414 55.414 56.513 -1.099 RESID 56 (R): CB 29.717 29.717 30.875 -1.159 RESID 56 (R): H 8.518 8.518 7.978 0.540 RESID 57 (G): N 108.606 108.606 108.389 0.217 RESID 57 (G): C 171.735 171.735 172.000 -0.265 RESID 57 (G): CA 44.524 44.524 44.475 0.049 RESID 57 (G): H 7.475 7.475 8.124 -0.649 RESID 58 (P): HA 4.777 4.777 4.985 -0.208 RESID 58 (P): C 176.667 176.667 175.585 1.082 RESID 58 (P): CA 63.276 63.276 62.231 1.045 RESID 58 (P): CB 32.565 32.565 32.419 0.146 RESID 59 (Q): N 121.103 121.103 124.020 -2.917 RESID 59 (Q): HA 5.293 5.293 5.365 -0.072 RESID 59 (Q): C 173.637 173.637 175.525 -1.888 RESID 59 (Q): CA 53.776 53.776 54.246 -0.470 RESID 59 (Q): CB 32.282 32.282 31.430 0.852 RESID 59 (Q): H 9.155 9.155 9.012 0.143 RESID 60 (A): N 123.710 123.710 126.918 -3.208 RESID 60 (A): HA 4.925 4.925 4.661 0.264 RESID 60 (A): C 176.239 176.239 175.557 0.682 RESID 60 (A): CA 51.002 51.002 51.519 -0.517 RESID 60 (A): CB 20.531 20.531 19.773 0.758 RESID 60 (A): H 8.811 8.811 8.899 -0.088 RESID 61 (A): N 123.711 123.711 124.692 -0.981 RESID 61 (A): HA 4.693 4.693 4.569 0.124 RESID 61 (A): C 175.918 175.918 175.345 0.573 RESID 61 (A): CA 50.312 50.312 50.860 -0.548 RESID 61 (A): CB 23.027 23.027 22.878 0.149 RESID 61 (A): H 9.201 9.201 8.816 0.385 RESID 62 (N): N 118.664 118.664 120.931 -2.267 RESID 62 (N): HA 4.247 4.247 4.275 -0.028 RESID 62 (N): C 173.741 173.741 173.626 0.115 RESID 62 (N): CA 53.826 53.826 53.947 -0.121 RESID 62 (N): CB 37.320 37.320 38.058 -0.738 RESID 62 (N): H 9.337 9.337 8.441 0.896 RESID 63 (V): N 117.105 117.105 123.692 -6.587 RESID 63 (V): HA 4.456 4.456 4.449 0.007 RESID 63 (V): C 175.457 175.457 174.975 0.482 RESID 63 (V): CA 62.869 62.869 61.629 1.240 RESID 63 (V): CB 31.536 31.536 32.884 -1.348 RESID 63 (V): H 8.090 8.090 8.008 0.082 RESID 64 (Q): N 126.653 126.653 128.652 -1.999 RESID 64 (Q): HA 4.790 4.790 4.470 0.320 RESID 64 (Q): C 175.304 175.304 174.881 0.423 RESID 64 (Q): CA 53.742 53.742 54.614 -0.872 RESID 64 (Q): CB 32.370 32.370 32.092 0.278 RESID 64 (Q): H 9.052 9.052 9.132 -0.080 RESID 65 (K): N 122.351 122.351 126.046 -3.695 RESID 65 (K): HA 4.273 4.273 4.107 0.166 RESID 65 (K): C 175.514 175.514 175.965 -0.451 RESID 65 (K): CA 57.989 57.989 56.511 1.478 RESID 65 (K): CB 32.708 32.708 32.324 0.384 RESID 65 (K): H 8.628 8.628 8.576 0.052 N HA C CA CB H RESID 3 (Q): -6.438 -0.003 1.298 -0.058 -0.465 0.517 RESID 4 (G): -3.080 ----- 0.181 -0.094 ----- -0.152 RESID 5 (T): -2.983 0.277 -0.859 -2.764 1.831 0.497 RESID 6 (V): -2.652 -0.368 -0.493 1.182 0.756 -0.346 RESID 7 (K): 4.980 0.015 -0.162 -0.360 1.166 0.888 RESID 8 (W): -7.061 -0.164 -0.277 -1.674 -0.237 -0.541 RESID 9 (F): -2.386 -0.414 -1.070 4.541 2.827 0.930 RESID 10 (N): 4.478 1.321 -1.345 0.286 2.969 -0.286 RESID 11 (A): 2.792 0.053 0.336 0.680 0.211 1.551 RESID 12 (E): -0.865 -0.037 0.698 0.597 -0.510 -0.170 RESID 13 (K): 0.574 -0.157 1.576 0.594 -0.092 0.019 RESID 14 (G): -0.657 ----- -0.669 1.258 ----- 0.466 RESID 15 (F): -5.595 0.202 -2.187 -1.135 -0.153 -0.999 RESID 16 (G): 0.429 ----- -1.202 0.329 ----- 0.170 RESID 17 (F): -4.111 -0.594 -0.403 0.649 2.589 -0.927 RESID 18 (I): 1.459 -0.527 0.312 -0.357 -1.213 0.757 RESID 19 (E): 1.959 0.074 -0.191 0.224 -0.087 0.333 RESID 20 (R): -2.841 -0.612 -1.532 -0.632 1.589 0.940 RESID 21 (E): -1.790 -0.126 0.427 0.544 0.166 0.545 RESID 22 (N): -1.880 -0.035 0.658 0.401 -0.277 -0.099 RESID 23 (G): -0.024 ----- 0.702 -0.078 ----- 0.636 RESID 24 (D): -2.876 0.166 -0.220 -0.504 -0.008 0.097 RESID 25 (D): 1.484 0.776 1.716 -0.099 1.599 0.201 RESID 26 (V): -1.115 0.179 -0.363 -0.108 0.421 0.838 RESID 27 (F): 4.115 -1.011 -2.901 1.378 1.794 0.020 RESID 28 (V): -0.508 0.339 -4.601 -4.577 2.181 -1.059 RESID 29 (H): 2.709 -0.400 0.393 1.193 -0.105 0.715 RESID 30 (F): 3.865 -0.395 0.319 -0.197 -1.005 -0.844 RESID 31 (S): 2.750 -0.221 -0.557 0.622 0.230 0.078 RESID 32 (A): -0.742 0.110 0.423 -0.576 1.815 0.310 RESID 33 (I): 0.109 0.054 0.485 0.606 -0.517 -0.051 RESID 34 (Q): 1.137 -0.202 0.055 1.177 -0.450 0.624 RESID 35 (G): 2.274 ----- -1.755 -0.419 ----- -0.036 RESID 36 (D): 2.195 0.362 0.517 -2.227 1.362 -0.382 RESID 37 (G): 3.045 ----- 0.176 0.305 ----- 0.227 RESID 38 (F): 0.483 -0.279 1.752 0.613 -2.114 0.398 RESID 39 (K): 7.135 -0.056 -1.148 -0.913 -0.864 -0.142 RESID 40 (S): -3.070 -0.111 -1.930 -1.409 0.489 -0.407 RESID 41 (L): -6.532 0.007 -1.671 -0.983 2.008 -1.695 RESID 42 (D): -2.378 0.076 0.073 -1.529 0.893 -0.270 RESID 43 (E): -4.621 -0.826 0.021 1.873 0.859 -0.300 RESID 44 (G): -1.005 ----- 0.035 -0.014 ----- -0.118 RESID 45 (Q): 1.838 -0.363 1.163 1.079 0.357 0.010 RESID 46 (A): 6.183 -0.348 1.770 1.455 -1.204 0.389 RESID 47 (V): -3.477 0.815 1.147 -1.556 1.649 -0.325 RESID 48 (T): -4.479 0.341 0.206 -1.739 0.847 0.758 RESID 49 (F): -5.503 -0.452 -0.836 0.609 -1.880 -0.712 RESID 50 (D): 1.147 0.374 1.570 0.043 -0.594 0.201 RESID 51 (V): 0.400 -0.066 0.175 1.861 -1.385 0.285 RESID 52 (E): -1.755 0.131 -0.215 -1.023 2.243 -0.050 RESID 53 (E): -2.366 -0.064 0.297 -0.161 -0.845 -0.105 RESID 54 (G): -0.172 ----- 1.221 -0.569 ----- -0.260 RESID 55 (Q): 4.025 0.071 -0.163 -0.156 1.227 0.236 RESID 56 (R): -1.730 -0.094 0.545 -1.099 -1.159 0.540 RESID 57 (G): 0.217 ----- -0.265 0.049 ----- -0.649 RESID 58 (P): ----- -0.208 1.082 1.045 0.146 ----- RESID 59 (Q): -2.917 -0.072 -1.888 -0.470 0.852 0.143 RESID 60 (A): -3.208 0.264 0.682 -0.517 0.758 -0.088 RESID 61 (A): -0.981 0.124 0.573 -0.548 0.149 0.385 RESID 62 (N): -2.267 -0.028 0.115 -0.121 -0.738 0.896 RESID 63 (V): -6.587 0.007 0.482 1.240 -1.348 0.082 RESID 64 (Q): -1.999 0.320 0.423 -0.872 0.278 -0.080 RESID 65 (K): -3.695 0.166 -0.451 1.478 0.384 0.052 DATA CS_STAT_INFO N RMS: 3.303 ppm Count: 62 Average Difference: 0.719 +/- 3.250 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 73 Average Difference: -0.018 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 64 Average Difference: 0.093 +/- 1.154 ppm DATA CS_STAT_INFO CA RMS: 1.273 ppm Count: 63 Average Difference: 0.026 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 1.252 ppm Count: 55 Average Difference: -0.334 +/- 1.218 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 62 Average Difference: -0.075 +/- 0.567 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.601 -0.217 RESID 2 (E): C 174.000 174.000 175.111 -1.111 RESID 2 (E): CB 26.750 26.750 29.352 -2.602 RESID 3 (Q): N 116.986 116.986 126.529 -9.543 RESID 3 (Q): HA 5.164 5.164 5.266 -0.102 RESID 3 (Q): C 175.957 175.957 174.967 0.990 RESID 3 (Q): CA 54.114 54.114 54.790 -0.676 RESID 3 (Q): CB 31.857 31.857 30.680 1.177 RESID 3 (Q): H 8.207 8.207 8.754 -0.547 RESID 4 (G): N 108.379 108.379 112.426 -4.047 RESID 4 (G): C 172.211 172.211 172.774 -0.563 RESID 4 (G): CA 45.669 45.669 44.509 1.160 RESID 4 (G): H 8.672 8.672 9.015 -0.343 RESID 5 (T): N 114.215 114.215 117.509 -3.294 RESID 5 (T): HA 5.236 5.236 4.939 0.297 RESID 5 (T): C 174.086 174.086 174.740 -0.654 RESID 5 (T): CA 59.981 59.981 62.340 -2.359 RESID 5 (T): CB 71.675 71.675 69.426 2.249 RESID 5 (T): H 8.544 8.544 7.914 0.630 RESID 6 (V): N 125.567 125.567 127.652 -2.085 RESID 6 (V): HA 3.553 3.553 3.816 -0.263 RESID 6 (V): C 175.510 175.510 176.202 -0.692 RESID 6 (V): CA 64.827 64.827 63.545 1.282 RESID 6 (V): CB 31.691 31.691 31.232 0.459 RESID 6 (V): H 8.859 8.859 8.890 -0.031 RESID 7 (K): N 135.119 135.119 130.117 5.002 RESID 7 (K): HA 4.285 4.285 4.347 -0.062 RESID 7 (K): C 176.029 176.029 176.312 -0.283 RESID 7 (K): CA 58.549 58.549 58.353 0.196 RESID 7 (K): CB 34.865 34.865 33.796 1.069 RESID 7 (K): H 9.279 9.279 8.873 0.406 RESID 8 (W): N 111.492 111.492 117.962 -6.470 RESID 8 (W): HA 4.615 4.615 4.844 -0.229 RESID 8 (W): C 173.607 173.607 173.816 -0.209 RESID 8 (W): CA 56.060 56.060 57.739 -1.679 RESID 8 (W): CB 31.013 31.013 31.764 -0.751 RESID 8 (W): H 7.437 7.437 7.932 -0.495 RESID 9 (F): N 120.978 120.978 121.472 -0.494 RESID 9 (F): HA 4.232 4.232 4.810 -0.578 RESID 9 (F): C 172.478 172.478 173.971 -1.493 RESID 9 (F): CA 59.188 59.188 54.104 5.084 RESID 9 (F): CB 42.218 42.218 38.444 3.774 RESID 9 (F): H 9.254 9.254 7.752 1.502 RESID 10 (N): N 127.135 127.135 122.823 4.312 RESID 10 (N): HA 4.813 4.813 4.280 0.533 RESID 10 (N): C 174.155 174.155 175.438 -1.283 RESID 10 (N): CA 51.532 51.532 52.163 -0.631 RESID 10 (N): CB 39.340 39.340 36.773 2.567 RESID 10 (N): H 8.220 8.220 8.652 -0.432 RESID 11 (A): N 128.688 128.688 125.284 3.404 RESID 11 (A): HA 4.059 4.059 4.058 0.001 RESID 11 (A): C 178.815 178.815 178.335 0.480 RESID 11 (A): CA 54.572 54.572 54.141 0.431 RESID 11 (A): CB 18.704 18.704 18.662 0.042 RESID 11 (A): H 9.043 9.043 7.514 1.529 RESID 12 (E): N 117.999 117.999 117.372 0.627 RESID 12 (E): HA 4.033 4.033 4.129 -0.096 RESID 12 (E): C 178.348 178.348 177.643 0.705 RESID 12 (E): CA 59.047 59.047 58.533 0.514 RESID 12 (E): CB 29.281 29.281 29.233 0.048 RESID 12 (E): H 8.121 8.121 8.582 -0.461 RESID 13 (K): N 116.143 116.143 115.991 0.152 RESID 13 (K): HA 4.236 4.236 4.496 -0.260 RESID 13 (K): C 177.411 177.411 176.631 0.780 RESID 13 (K): CA 56.407 56.407 56.011 0.396 RESID 13 (K): CB 33.883 33.883 34.052 -0.169 RESID 13 (K): H 7.562 7.562 7.603 -0.041 RESID 14 (G): N 107.674 107.674 107.849 -0.175 RESID 14 (G): C 172.411 172.411 173.100 -0.689 RESID 14 (G): CA 46.460 46.460 45.051 1.409 RESID 14 (G): H 8.178 8.178 7.890 0.288 RESID 15 (F): N 112.634 112.634 118.432 -5.798 RESID 15 (F): HA 5.044 5.044 5.399 -0.355 RESID 15 (F): C 171.846 171.846 174.155 -2.309 RESID 15 (F): CA 55.320 55.320 56.483 -1.163 RESID 15 (F): CB 41.882 41.882 42.798 -0.916 RESID 15 (F): H 6.655 6.655 7.772 -1.117 RESID 16 (G): N 105.546 105.546 105.383 0.163 RESID 16 (G): C 170.465 170.465 171.769 -1.304 RESID 16 (G): CA 45.210 45.210 45.063 0.146 RESID 16 (G): H 8.018 8.018 8.231 -0.213 RESID 17 (F): N 114.706 114.706 120.300 -5.594 RESID 17 (F): HA 5.169 5.169 5.698 -0.529 RESID 17 (F): C 174.567 174.567 175.170 -0.603 RESID 17 (F): CA 56.740 56.740 55.782 0.959 RESID 17 (F): CB 45.922 45.922 42.429 3.493 RESID 17 (F): H 7.746 7.746 9.084 -1.338 RESID 18 (I): N 122.670 122.670 121.231 1.439 RESID 18 (I): HA 4.135 4.135 4.645 -0.510 RESID 18 (I): C 174.418 174.418 173.943 0.475 RESID 18 (I): CA 59.917 59.917 60.227 -0.310 RESID 18 (I): CB 41.519 41.519 42.492 -0.973 RESID 18 (I): H 9.414 9.414 8.631 0.783 RESID 19 (E): N 126.801 126.801 125.766 1.035 RESID 19 (E): HA 4.930 4.930 4.593 0.337 RESID 19 (E): C 175.136 175.136 174.940 0.196 RESID 19 (E): CA 55.031 55.031 55.307 -0.276 RESID 19 (E): CB 32.398 32.398 31.723 0.675 RESID 19 (E): H 9.271 9.271 8.470 0.801 RESID 20 (R): N 123.599 123.599 125.563 -1.964 RESID 20 (R): HA 4.169 4.169 4.637 -0.468 RESID 20 (R): C 176.313 176.313 176.614 -0.301 RESID 20 (R): CA 55.071 55.071 53.363 1.708 RESID 20 (R): CB 33.049 33.049 32.065 0.984 RESID 20 (R): H 9.427 9.427 8.204 1.223 RESID 21 (E): N 121.362 121.362 121.344 0.018 RESID 21 (E): HA 4.123 4.123 4.181 -0.058 RESID 21 (E): C 177.242 177.242 177.456 -0.214 RESID 21 (E): CA 58.758 58.758 58.617 0.141 RESID 21 (E): CB 29.867 29.867 29.884 -0.017 RESID 21 (E): H 9.065 9.065 8.723 0.342 RESID 22 (N): N 115.125 115.125 117.034 -1.909 RESID 22 (N): HA 4.757 4.757 4.712 0.045 RESID 22 (N): C 174.890 174.890 174.387 0.503 RESID 22 (N): CA 53.260 53.260 53.274 -0.014 RESID 22 (N): CB 39.030 39.030 39.593 -0.563 RESID 22 (N): H 8.280 8.280 8.526 -0.246 RESID 23 (G): N 107.628 107.628 107.987 -0.359 RESID 23 (G): C 173.040 173.040 172.255 0.785 RESID 23 (G): CA 44.629 44.629 44.462 0.167 RESID 23 (G): H 7.875 7.875 7.805 0.070 RESID 24 (D): N 119.673 119.673 122.773 -3.100 RESID 24 (D): HA 4.626 4.626 4.561 0.065 RESID 24 (D): C 175.861 175.861 175.693 0.168 RESID 24 (D): CA 54.066 54.066 52.860 1.206 RESID 24 (D): CB 41.687 41.687 43.016 -1.329 RESID 24 (D): H 8.388 8.388 8.184 0.204 RESID 25 (D): N 120.475 120.475 117.489 2.986 RESID 25 (D): HA 5.033 5.033 4.100 0.933 RESID 25 (D): C 176.182 176.182 175.077 1.105 RESID 25 (D): CA 54.860 54.860 54.745 0.116 RESID 25 (D): CB 42.299 42.299 40.264 2.035 RESID 25 (D): H 8.615 8.615 8.436 0.179 RESID 26 (V): N 120.104 120.104 118.308 1.796 RESID 26 (V): HA 4.342 4.342 3.993 0.349 RESID 26 (V): C 174.564 174.564 175.608 -1.044 RESID 26 (V): CA 60.578 60.578 62.132 -1.554 RESID 26 (V): CB 34.855 34.855 32.331 2.524 RESID 26 (V): H 9.290 9.290 7.722 1.568 RESID 27 (F): N 130.351 130.351 127.432 2.919 RESID 27 (F): HA 3.737 3.737 5.004 -1.267 RESID 27 (F): C 172.750 172.750 175.905 -3.155 RESID 27 (F): CA 58.906 58.906 57.314 1.592 RESID 27 (F): CB 40.230 40.230 39.336 0.894 RESID 27 (F): H 8.356 8.356 8.024 0.332 RESID 28 (V): N 124.583 124.583 118.207 6.376 RESID 28 (V): HA 4.406 4.406 5.195 -0.789 RESID 28 (V): C 170.415 170.415 174.877 -4.462 RESID 28 (V): CA 57.733 57.733 59.721 -1.988 RESID 28 (V): CB 34.375 34.375 34.515 -0.140 RESID 28 (V): H 7.738 7.738 8.956 -1.218 RESID 29 (H): N 127.671 127.671 119.156 8.515 RESID 29 (H): HA 4.762 4.762 5.211 -0.449 RESID 29 (H): C 177.292 177.292 175.301 1.991 RESID 29 (H): CA 55.860 55.860 53.665 2.195 RESID 29 (H): CB 33.550 33.550 32.451 1.099 RESID 29 (H): H 8.644 8.644 8.038 0.606 RESID 30 (F): N 123.263 123.263 124.059 -0.796 RESID 30 (F): HA 4.031 4.031 4.180 -0.149 RESID 30 (F): C 176.013 176.013 176.826 -0.813 RESID 30 (F): CA 59.970 59.970 61.558 -1.588 RESID 30 (F): CB 37.320 37.320 39.467 -2.147 RESID 30 (F): H 8.293 8.293 9.027 -0.734 RESID 31 (S): N 117.100 117.100 113.477 3.623 RESID 31 (S): HA 3.864 3.864 4.123 -0.259 RESID 31 (S): C 175.135 175.135 175.050 0.085 RESID 31 (S): CA 59.831 59.831 60.067 -0.236 RESID 31 (S): CB 62.609 62.609 63.018 -0.409 RESID 31 (S): H 7.604 7.604 8.728 -1.124 RESID 32 (A): N 124.110 124.110 123.295 0.815 RESID 32 (A): HA 4.473 4.473 4.315 0.158 RESID 32 (A): C 177.521 177.521 176.294 1.227 RESID 32 (A): CA 52.214 52.214 52.228 -0.014 RESID 32 (A): CB 20.954 20.954 19.564 1.390 RESID 32 (A): H 8.034 8.034 7.604 0.430 RESID 33 (I): N 119.895 119.895 119.679 0.216 RESID 33 (I): HA 3.870 3.870 3.836 0.034 RESID 33 (I): C 175.648 175.648 175.562 0.086 RESID 33 (I): CA 62.335 62.335 60.893 1.442 RESID 33 (I): CB 37.897 37.897 38.581 -0.684 RESID 33 (I): H 7.420 7.420 7.196 0.224 RESID 34 (Q): N 127.419 127.419 126.483 0.936 RESID 34 (Q): HA 4.329 4.329 4.303 0.026 RESID 34 (Q): C 176.188 176.188 175.517 0.671 RESID 34 (Q): CA 55.470 55.470 55.091 0.379 RESID 34 (Q): CB 29.679 29.679 30.070 -0.391 RESID 34 (Q): H 8.756 8.756 8.156 0.600 RESID 35 (G): N 110.056 110.056 108.726 1.330 RESID 35 (G): C 173.464 173.464 173.809 -0.345 RESID 35 (G): CA 44.582 44.582 44.154 0.428 RESID 35 (G): H 8.413 8.413 8.354 0.059 RESID 36 (D): N 119.951 119.951 118.357 1.594 RESID 36 (D): HA 4.760 4.760 4.435 0.325 RESID 36 (D): C 176.683 176.683 176.997 -0.314 RESID 36 (D): CA 53.892 53.892 53.604 0.288 RESID 36 (D): CB 41.969 41.969 40.878 1.091 RESID 36 (D): H 8.318 8.318 8.318 -0.000 RESID 37 (G): N 108.637 108.637 113.548 -4.911 RESID 37 (G): C 173.823 173.823 173.796 0.027 RESID 37 (G): CA 44.777 44.777 45.128 -0.351 RESID 37 (G): H 8.328 8.328 8.424 -0.096 RESID 38 (F): N 120.574 120.574 123.520 -2.946 RESID 38 (F): HA 4.437 4.437 4.786 -0.349 RESID 38 (F): C 176.130 176.130 174.039 2.091 RESID 38 (F): CA 57.899 57.899 57.400 0.499 RESID 38 (F): CB 38.978 38.978 41.434 -2.456 RESID 38 (F): H 8.159 8.159 7.921 0.238 RESID 39 (K): N 125.210 125.210 118.932 6.278 RESID 39 (K): HA 4.219 4.219 4.565 -0.346 RESID 39 (K): C 174.139 174.139 175.009 -0.870 RESID 39 (K): CA 55.616 55.616 55.636 -0.020 RESID 39 (K): CB 32.390 32.390 33.827 -1.437 RESID 39 (K): H 8.281 8.281 8.600 -0.319 RESID 40 (S): N 113.646 113.646 115.261 -1.615 RESID 40 (S): HA 3.924 3.924 4.584 -0.660 RESID 40 (S): C 171.892 171.892 173.330 -1.438 RESID 40 (S): CA 56.418 56.418 57.382 -0.964 RESID 40 (S): CB 64.238 64.238 65.811 -1.573 RESID 40 (S): H 7.550 7.550 7.899 -0.349 RESID 41 (L): N 119.035 119.035 122.849 -3.814 RESID 41 (L): HA 4.387 4.387 4.359 0.028 RESID 41 (L): C 174.127 174.127 175.321 -1.194 RESID 41 (L): CA 52.783 52.783 53.621 -0.838 RESID 41 (L): CB 45.968 45.968 43.505 2.463 RESID 41 (L): H 5.975 5.975 7.904 -1.929 RESID 42 (D): N 119.827 119.827 123.531 -3.704 RESID 42 (D): HA 4.833 4.833 4.712 0.121 RESID 42 (D): C 175.645 175.645 176.034 -0.389 RESID 42 (D): CA 52.608 52.608 54.054 -1.446 RESID 42 (D): CB 42.801 42.801 41.847 0.954 RESID 42 (D): H 8.264 8.264 8.542 -0.278 RESID 43 (E): N 120.722 120.722 125.102 -4.380 RESID 43 (E): HA 3.546 3.546 4.229 -0.683 RESID 43 (E): C 177.348 177.348 176.961 0.387 RESID 43 (E): CA 58.276 58.276 57.191 1.085 RESID 43 (E): CB 29.379 29.379 28.379 1.000 RESID 43 (E): H 8.676 8.676 9.060 -0.384 RESID 44 (G): N 113.780 113.780 115.268 -1.488 RESID 44 (G): C 173.863 173.863 173.875 -0.012 RESID 44 (G): CA 44.865 44.865 44.864 0.001 RESID 44 (G): H 9.052 9.052 8.909 0.143 RESID 45 (Q): N 120.501 120.501 119.198 1.303 RESID 45 (Q): HA 4.161 4.161 4.474 -0.313 RESID 45 (Q): C 175.485 175.485 174.566 0.919 RESID 45 (Q): CA 55.902 55.902 54.989 0.913 RESID 45 (Q): CB 30.492 30.492 30.118 0.374 RESID 45 (Q): H 7.693 7.693 7.734 -0.041 RESID 46 (A): N 130.602 130.602 124.206 6.396 RESID 46 (A): HA 4.979 4.979 5.349 -0.370 RESID 46 (A): C 178.200 178.200 176.802 1.398 RESID 46 (A): CA 52.299 52.299 50.693 1.606 RESID 46 (A): CB 18.947 18.947 19.907 -0.960 RESID 46 (A): H 8.924 8.924 8.423 0.501 RESID 47 (V): N 115.106 115.106 116.894 -1.788 RESID 47 (V): HA 5.420 5.420 4.626 0.794 RESID 47 (V): C 175.545 175.545 174.672 0.873 RESID 47 (V): CA 58.798 58.798 59.912 -1.114 RESID 47 (V): CB 37.068 37.068 35.492 1.576 RESID 47 (V): H 8.705 8.705 9.123 -0.418 RESID 48 (T): N 112.990 112.990 116.652 -3.662 RESID 48 (T): HA 5.432 5.432 5.129 0.303 RESID 48 (T): C 173.871 173.871 173.620 0.251 RESID 48 (T): CA 59.986 59.986 61.902 -1.916 RESID 48 (T): CB 71.181 71.181 70.089 1.092 RESID 48 (T): H 9.050 9.050 8.682 0.368 RESID 49 (F): N 115.845 115.845 124.509 -8.664 RESID 49 (F): HA 5.027 5.027 5.473 -0.446 RESID 49 (F): C 171.959 171.959 173.880 -1.921 RESID 49 (F): CA 56.433 56.433 56.568 -0.135 RESID 49 (F): CB 39.766 39.766 44.177 -4.411 RESID 49 (F): H 8.148 8.148 9.445 -1.297 RESID 50 (D): N 118.155 118.155 121.739 -3.584 RESID 50 (D): HA 5.211 5.211 5.148 0.063 RESID 50 (D): C 175.646 175.646 174.733 0.913 RESID 50 (D): CA 52.596 52.596 52.665 -0.069 RESID 50 (D): CB 43.925 43.925 42.766 1.159 RESID 50 (D): H 8.865 8.865 8.994 -0.129 RESID 51 (V): N 120.517 120.517 125.480 -4.963 RESID 51 (V): HA 4.779 4.779 4.378 0.401 RESID 51 (V): C 175.099 175.099 175.289 -0.190 RESID 51 (V): CA 61.697 61.697 61.946 -0.249 RESID 51 (V): CB 33.946 33.946 33.126 0.820 RESID 51 (V): H 8.723 8.723 8.714 0.009 RESID 52 (E): N 127.198 127.198 128.090 -0.892 RESID 52 (E): HA 4.735 4.735 4.699 0.036 RESID 52 (E): C 175.139 175.139 174.972 0.167 RESID 52 (E): CA 53.902 53.902 55.086 -1.184 RESID 52 (E): CB 32.655 32.655 32.609 0.045 RESID 52 (E): H 9.129 9.129 9.131 -0.002 RESID 53 (E): N 123.170 123.170 125.388 -2.218 RESID 53 (E): HA 4.328 4.328 4.341 -0.013 RESID 53 (E): C 176.524 176.524 176.229 0.295 RESID 53 (E): CA 56.380 56.380 57.095 -0.715 RESID 53 (E): CB 29.500 29.500 29.603 -0.103 RESID 53 (E): H 8.726 8.726 8.894 -0.168 RESID 54 (G): N 112.491 112.491 112.851 -0.360 RESID 54 (G): C 174.781 174.781 174.500 0.281 RESID 54 (G): CA 44.306 44.306 44.559 -0.253 RESID 54 (G): H 7.941 7.941 8.754 -0.813 RESID 55 (Q): N 122.070 122.070 119.915 2.155 RESID 55 (Q): HA 4.412 4.412 4.304 0.108 RESID 55 (Q): C 175.828 175.828 175.756 0.072 RESID 55 (Q): CA 56.220 56.220 56.615 -0.395 RESID 55 (Q): CB 30.320 30.320 27.007 3.313 RESID 55 (Q): H 8.370 8.370 8.732 -0.362 RESID 56 (R): N 116.689 116.689 115.242 1.447 RESID 56 (R): HA 4.328 4.328 4.439 -0.111 RESID 56 (R): C 175.537 175.537 175.686 -0.149 RESID 56 (R): CA 55.414 55.414 56.301 -0.887 RESID 56 (R): CB 29.717 29.717 30.823 -1.106 RESID 56 (R): H 8.518 8.518 8.472 0.046 RESID 57 (G): N 108.606 108.606 108.678 -0.072 RESID 57 (G): C 171.735 171.735 171.460 0.275 RESID 57 (G): CA 44.524 44.524 45.362 -0.838 RESID 57 (G): H 7.475 7.475 7.818 -0.343 RESID 58 (P): HA 4.777 4.777 4.718 0.059 RESID 58 (P): C 176.667 176.667 175.404 1.263 RESID 58 (P): CA 63.276 63.276 62.891 0.385 RESID 58 (P): CB 32.565 32.565 31.095 1.470 RESID 59 (Q): N 121.103 121.103 125.055 -3.952 RESID 59 (Q): HA 5.293 5.293 5.144 0.149 RESID 59 (Q): C 173.637 173.637 175.110 -1.473 RESID 59 (Q): CA 53.776 53.776 54.625 -0.849 RESID 59 (Q): CB 32.282 32.282 32.111 0.171 RESID 59 (Q): H 9.155 9.155 9.014 0.141 RESID 60 (A): N 123.710 123.710 127.272 -3.562 RESID 60 (A): HA 4.925 4.925 4.754 0.171 RESID 60 (A): C 176.239 176.239 175.301 0.938 RESID 60 (A): CA 51.002 51.002 50.954 0.048 RESID 60 (A): CB 20.531 20.531 20.496 0.035 RESID 60 (A): H 8.811 8.811 9.192 -0.381 RESID 61 (A): N 123.711 123.711 125.804 -2.093 RESID 61 (A): HA 4.693 4.693 4.685 0.008 RESID 61 (A): C 175.918 175.918 175.485 0.433 RESID 61 (A): CA 50.312 50.312 50.280 0.032 RESID 61 (A): CB 23.027 23.027 22.604 0.423 RESID 61 (A): H 9.201 9.201 8.721 0.480 RESID 62 (N): N 118.664 118.664 114.995 3.669 RESID 62 (N): HA 4.247 4.247 4.229 0.018 RESID 62 (N): C 173.741 173.741 173.684 0.057 RESID 62 (N): CA 53.826 53.826 54.101 -0.275 RESID 62 (N): CB 37.320 37.320 36.559 0.761 RESID 62 (N): H 9.337 9.337 8.520 0.817 RESID 63 (V): N 117.105 117.105 121.156 -4.051 RESID 63 (V): HA 4.456 4.456 3.629 0.827 RESID 63 (V): C 175.457 175.457 175.070 0.387 RESID 63 (V): CA 62.869 62.869 61.413 1.456 RESID 63 (V): CB 31.536 31.536 32.122 -0.586 RESID 63 (V): H 8.090 8.090 7.639 0.451 RESID 64 (Q): N 126.653 126.653 128.382 -1.729 RESID 64 (Q): HA 4.790 4.790 4.536 0.254 RESID 64 (Q): C 175.304 175.304 173.987 1.317 RESID 64 (Q): CA 53.742 53.742 54.098 -0.356 RESID 64 (Q): CB 32.370 32.370 32.929 -0.559 RESID 64 (Q): H 9.052 9.052 8.744 0.308 RESID 65 (K): N 122.351 122.351 126.325 -3.974 RESID 65 (K): HA 4.273 4.273 4.207 0.066 RESID 65 (K): C 175.514 175.514 175.778 -0.264 RESID 65 (K): CA 57.989 57.989 56.227 1.762 RESID 65 (K): CB 32.708 32.708 32.786 -0.078 RESID 65 (K): H 8.628 8.628 8.600 0.028 N HA C CA CB H RESID 3 (Q): -9.543 -0.102 0.990 -0.676 1.177 -0.547 RESID 4 (G): -4.047 ----- -0.563 1.160 ----- -0.343 RESID 5 (T): -3.294 0.297 -0.654 -2.359 2.249 0.630 RESID 6 (V): -2.085 -0.263 -0.692 1.282 0.459 -0.031 RESID 7 (K): 5.002 -0.062 -0.283 0.196 1.069 0.406 RESID 8 (W): -6.470 -0.229 -0.209 -1.679 -0.751 -0.495 RESID 9 (F): -0.494 -0.578 -1.493 5.084 3.774 1.502 RESID 10 (N): 4.312 0.533 -1.283 -0.631 2.567 -0.432 RESID 11 (A): 3.404 0.001 0.480 0.431 0.042 1.529 RESID 12 (E): 0.627 -0.096 0.705 0.514 0.048 -0.461 RESID 13 (K): 0.152 -0.260 0.780 0.396 -0.169 -0.041 RESID 14 (G): -0.175 ----- -0.689 1.409 ----- 0.288 RESID 15 (F): -5.798 -0.355 -2.309 -1.163 -0.916 -1.117 RESID 16 (G): 0.163 ----- -1.304 0.146 ----- -0.213 RESID 17 (F): -5.594 -0.529 -0.603 0.959 3.493 -1.338 RESID 18 (I): 1.439 -0.510 0.475 -0.310 -0.973 0.783 RESID 19 (E): 1.035 0.337 0.196 -0.276 0.675 0.801 RESID 20 (R): -1.964 -0.468 -0.301 1.708 0.984 1.223 RESID 21 (E): 0.018 -0.058 -0.214 0.141 -0.017 0.342 RESID 22 (N): -1.909 0.045 0.503 -0.014 -0.563 -0.246 RESID 23 (G): -0.359 ----- 0.785 0.167 ----- 0.070 RESID 24 (D): -3.100 0.065 0.168 1.206 -1.329 0.204 RESID 25 (D): 2.986 0.933 1.105 0.116 2.035 0.179 RESID 26 (V): 1.796 0.349 -1.044 -1.554 2.524 1.568 RESID 27 (F): 2.919 -1.267 -3.155 1.592 0.894 0.332 RESID 28 (V): 6.376 -0.789 -4.462 -1.988 -0.140 -1.218 RESID 29 (H): 8.515 -0.449 1.991 2.195 1.099 0.606 RESID 30 (F): -0.796 -0.149 -0.813 -1.588 -2.147 -0.734 RESID 31 (S): 3.623 -0.259 0.085 -0.236 -0.409 -1.124 RESID 32 (A): 0.815 0.158 1.227 -0.014 1.390 0.430 RESID 33 (I): 0.216 0.034 0.086 1.442 -0.684 0.224 RESID 34 (Q): 0.936 0.026 0.671 0.379 -0.391 0.600 RESID 35 (G): 1.330 ----- -0.345 0.428 ----- 0.059 RESID 36 (D): 1.594 0.325 -0.314 0.288 1.091 -0.000 RESID 37 (G): -4.911 ----- 0.027 -0.351 ----- -0.096 RESID 38 (F): -2.946 -0.349 2.091 0.499 -2.456 0.238 RESID 39 (K): 6.278 -0.346 -0.870 -0.020 -1.437 -0.319 RESID 40 (S): -1.615 -0.660 -1.438 -0.964 -1.573 -0.349 RESID 41 (L): -3.814 0.028 -1.194 -0.838 2.463 -1.929 RESID 42 (D): -3.704 0.121 -0.389 -1.446 0.954 -0.278 RESID 43 (E): -4.380 -0.683 0.387 1.085 1.000 -0.384 RESID 44 (G): -1.488 ----- -0.012 0.001 ----- 0.143 RESID 45 (Q): 1.303 -0.313 0.919 0.913 0.374 -0.041 RESID 46 (A): 6.396 -0.370 1.398 1.606 -0.960 0.501 RESID 47 (V): -1.788 0.794 0.873 -1.114 1.576 -0.418 RESID 48 (T): -3.662 0.303 0.251 -1.916 1.092 0.368 RESID 49 (F): -8.664 -0.446 -1.921 -0.135 -4.411 -1.297 RESID 50 (D): -3.584 0.063 0.913 -0.069 1.159 -0.129 RESID 51 (V): -4.963 0.401 -0.190 -0.249 0.820 0.009 RESID 52 (E): -0.892 0.036 0.167 -1.184 0.045 -0.002 RESID 53 (E): -2.218 -0.013 0.295 -0.715 -0.103 -0.168 RESID 54 (G): -0.360 ----- 0.281 -0.253 ----- -0.813 RESID 55 (Q): 2.155 0.108 0.072 -0.395 3.313 -0.362 RESID 56 (R): 1.447 -0.111 -0.149 -0.887 -1.106 0.046 RESID 57 (G): -0.072 ----- 0.275 -0.838 ----- -0.343 RESID 58 (P): ----- 0.059 1.263 0.385 1.470 ----- RESID 59 (Q): -3.952 0.149 -1.473 -0.849 0.171 0.141 RESID 60 (A): -3.562 0.171 0.938 0.048 0.035 -0.381 RESID 61 (A): -2.093 0.008 0.433 0.032 0.423 0.480 RESID 62 (N): 3.669 0.018 0.057 -0.275 0.761 0.817 RESID 63 (V): -4.051 0.827 0.387 1.456 -0.586 0.451 RESID 64 (Q): -1.729 0.254 1.317 -0.356 -0.559 0.308 RESID 65 (K): -3.974 0.066 -0.264 1.762 -0.078 0.028 DATA CS_STAT_INFO N RMS: 3.701 ppm Count: 62 Average Difference: 0.735 +/- 3.657 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 73 Average Difference: 0.009 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.126 ppm Count: 64 Average Difference: 0.112 +/- 1.129 ppm DATA CS_STAT_INFO CA RMS: 1.195 ppm Count: 63 Average Difference: -0.058 +/- 1.203 ppm DATA CS_STAT_INFO CB RMS: 1.567 ppm Count: 55 Average Difference: -0.307 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 62 Average Difference: 0.006 +/- 0.678 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.858 -0.474 RESID 2 (E): C 174.000 174.000 174.019 -0.019 RESID 2 (E): CB 26.750 26.750 34.485 -7.735 RESID 3 (Q): N 116.986 116.986 120.659 -3.673 RESID 3 (Q): HA 5.164 5.164 5.061 0.103 RESID 3 (Q): C 175.957 175.957 174.083 1.874 RESID 3 (Q): CA 54.114 54.114 54.438 -0.324 RESID 3 (Q): CB 31.857 31.857 33.085 -1.228 RESID 3 (Q): H 8.207 8.207 8.596 -0.389 RESID 4 (G): N 108.379 108.379 110.677 -2.298 RESID 4 (G): C 172.211 172.211 171.945 0.266 RESID 4 (G): CA 45.669 45.669 46.095 -0.426 RESID 4 (G): H 8.672 8.672 8.726 -0.054 RESID 5 (T): N 114.215 114.215 115.960 -1.745 RESID 5 (T): HA 5.236 5.236 5.009 0.227 RESID 5 (T): C 174.086 174.086 173.860 0.226 RESID 5 (T): CA 59.981 59.981 61.974 -1.993 RESID 5 (T): CB 71.675 71.675 72.451 -0.776 RESID 5 (T): H 8.544 8.544 8.704 -0.160 RESID 6 (V): N 125.567 125.567 126.109 -0.542 RESID 6 (V): HA 3.553 3.553 3.962 -0.409 RESID 6 (V): C 175.510 175.510 175.947 -0.437 RESID 6 (V): CA 64.827 64.827 64.019 0.809 RESID 6 (V): CB 31.691 31.691 31.557 0.134 RESID 6 (V): H 8.859 8.859 8.858 0.001 RESID 7 (K): N 135.119 135.119 129.626 5.493 RESID 7 (K): HA 4.285 4.285 4.313 -0.028 RESID 7 (K): C 176.029 176.029 176.307 -0.278 RESID 7 (K): CA 58.549 58.549 59.121 -0.572 RESID 7 (K): CB 34.865 34.865 33.836 1.029 RESID 7 (K): H 9.279 9.279 8.610 0.669 RESID 8 (W): N 111.492 111.492 117.883 -6.391 RESID 8 (W): HA 4.615 4.615 4.652 -0.037 RESID 8 (W): C 173.607 173.607 173.629 -0.022 RESID 8 (W): CA 56.060 56.060 57.839 -1.779 RESID 8 (W): CB 31.013 31.013 31.190 -0.177 RESID 8 (W): H 7.437 7.437 8.185 -0.748 RESID 9 (F): N 120.978 120.978 126.667 -5.689 RESID 9 (F): HA 4.232 4.232 4.579 -0.347 RESID 9 (F): C 172.478 172.478 173.559 -1.081 RESID 9 (F): CA 59.188 59.188 55.318 3.870 RESID 9 (F): CB 42.218 42.218 40.529 1.689 RESID 9 (F): H 9.254 9.254 8.682 0.572 RESID 10 (N): N 127.135 127.135 125.231 1.904 RESID 10 (N): HA 4.813 4.813 3.447 1.366 RESID 10 (N): C 174.155 174.155 175.252 -1.097 RESID 10 (N): CA 51.532 51.532 52.223 -0.691 RESID 10 (N): CB 39.340 39.340 36.627 2.713 RESID 10 (N): H 8.220 8.220 7.979 0.241 RESID 11 (A): N 128.688 128.688 125.829 2.859 RESID 11 (A): HA 4.059 4.059 4.019 0.040 RESID 11 (A): C 178.815 178.815 178.454 0.361 RESID 11 (A): CA 54.572 54.572 54.122 0.450 RESID 11 (A): CB 18.704 18.704 18.848 -0.144 RESID 11 (A): H 9.043 9.043 7.740 1.303 RESID 12 (E): N 117.999 117.999 117.657 0.342 RESID 12 (E): HA 4.033 4.033 4.130 -0.097 RESID 12 (E): C 178.348 178.348 177.770 0.578 RESID 12 (E): CA 59.047 59.047 58.744 0.303 RESID 12 (E): CB 29.281 29.281 29.479 -0.198 RESID 12 (E): H 8.121 8.121 8.314 -0.193 RESID 13 (K): N 116.143 116.143 115.738 0.405 RESID 13 (K): HA 4.236 4.236 4.472 -0.236 RESID 13 (K): C 177.411 177.411 177.057 0.354 RESID 13 (K): CA 56.407 56.407 55.675 0.732 RESID 13 (K): CB 33.883 33.883 33.533 0.350 RESID 13 (K): H 7.562 7.562 7.623 -0.061 RESID 14 (G): N 107.674 107.674 107.910 -0.236 RESID 14 (G): C 172.411 172.411 172.403 0.008 RESID 14 (G): CA 46.460 46.460 45.053 1.407 RESID 14 (G): H 8.178 8.178 7.921 0.257 RESID 15 (F): N 112.634 112.634 117.756 -5.122 RESID 15 (F): HA 5.044 5.044 4.786 0.258 RESID 15 (F): C 171.846 171.846 173.548 -1.702 RESID 15 (F): CA 55.320 55.320 56.088 -0.768 RESID 15 (F): CB 41.882 41.882 42.718 -0.836 RESID 15 (F): H 6.655 6.655 7.164 -0.509 RESID 16 (G): N 105.546 105.546 105.060 0.486 RESID 16 (G): C 170.465 170.465 171.705 -1.240 RESID 16 (G): CA 45.210 45.210 45.102 0.108 RESID 16 (G): H 8.018 8.018 7.974 0.044 RESID 17 (F): N 114.706 114.706 118.965 -4.259 RESID 17 (F): HA 5.169 5.169 5.395 -0.226 RESID 17 (F): C 174.567 174.567 174.941 -0.374 RESID 17 (F): CA 56.740 56.740 56.629 0.111 RESID 17 (F): CB 45.922 45.922 42.652 3.270 RESID 17 (F): H 7.746 7.746 8.948 -1.202 RESID 18 (I): N 122.670 122.670 121.453 1.217 RESID 18 (I): HA 4.135 4.135 4.608 -0.473 RESID 18 (I): C 174.418 174.418 173.948 0.470 RESID 18 (I): CA 59.917 59.917 60.133 -0.216 RESID 18 (I): CB 41.519 41.519 42.450 -0.931 RESID 18 (I): H 9.414 9.414 8.960 0.454 RESID 19 (E): N 126.801 126.801 124.481 2.320 RESID 19 (E): HA 4.930 4.930 4.658 0.272 RESID 19 (E): C 175.136 175.136 175.131 0.005 RESID 19 (E): CA 55.031 55.031 55.041 -0.010 RESID 19 (E): CB 32.398 32.398 32.708 -0.310 RESID 19 (E): H 9.271 9.271 9.059 0.212 RESID 20 (R): N 123.599 123.599 123.933 -0.334 RESID 20 (R): HA 4.169 4.169 5.025 -0.856 RESID 20 (R): C 176.313 176.313 177.780 -1.467 RESID 20 (R): CA 55.071 55.071 54.347 0.724 RESID 20 (R): CB 33.049 33.049 33.368 -0.319 RESID 20 (R): H 9.427 9.427 9.088 0.339 RESID 21 (E): N 121.362 121.362 120.076 1.286 RESID 21 (E): HA 4.123 4.123 4.193 -0.070 RESID 21 (E): C 177.242 177.242 177.095 0.147 RESID 21 (E): CA 58.758 58.758 58.605 0.152 RESID 21 (E): CB 29.867 29.867 29.335 0.532 RESID 21 (E): H 9.065 9.065 8.520 0.545 RESID 22 (N): N 115.125 115.125 114.740 0.385 RESID 22 (N): HA 4.757 4.757 4.860 -0.103 RESID 22 (N): C 174.890 174.890 174.723 0.167 RESID 22 (N): CA 53.260 53.260 53.147 0.113 RESID 22 (N): CB 39.030 39.030 39.019 0.011 RESID 22 (N): H 8.280 8.280 8.192 0.088 RESID 23 (G): N 107.628 107.628 108.604 -0.976 RESID 23 (G): C 173.040 173.040 172.148 0.892 RESID 23 (G): CA 44.629 44.629 44.778 -0.149 RESID 23 (G): H 7.875 7.875 7.690 0.185 RESID 24 (D): N 119.673 119.673 119.164 0.509 RESID 24 (D): HA 4.626 4.626 4.627 -0.001 RESID 24 (D): C 175.861 175.861 174.627 1.234 RESID 24 (D): CA 54.066 54.066 52.920 1.146 RESID 24 (D): CB 41.687 41.687 39.339 2.348 RESID 24 (D): H 8.388 8.388 8.441 -0.053 RESID 25 (D): N 120.475 120.475 119.280 1.195 RESID 25 (D): HA 5.033 5.033 4.606 0.427 RESID 25 (D): C 176.182 176.182 174.685 1.497 RESID 25 (D): CA 54.860 54.860 53.072 1.788 RESID 25 (D): CB 42.299 42.299 41.222 1.077 RESID 25 (D): H 8.615 8.615 7.720 0.895 RESID 26 (V): N 120.104 120.104 119.658 0.446 RESID 26 (V): HA 4.342 4.342 4.387 -0.045 RESID 26 (V): C 174.564 174.564 173.810 0.754 RESID 26 (V): CA 60.578 60.578 60.939 -0.361 RESID 26 (V): CB 34.855 34.855 34.161 0.694 RESID 26 (V): H 9.290 9.290 8.055 1.235 RESID 27 (F): N 130.351 130.351 127.559 2.792 RESID 27 (F): HA 3.737 3.737 4.955 -1.218 RESID 27 (F): C 172.750 172.750 174.933 -2.183 RESID 27 (F): CA 58.906 58.906 56.960 1.946 RESID 27 (F): CB 40.230 40.230 39.562 0.668 RESID 27 (F): H 8.356 8.356 9.298 -0.942 RESID 28 (V): N 124.583 124.583 123.862 0.721 RESID 28 (V): HA 4.406 4.406 4.420 -0.014 RESID 28 (V): C 170.415 170.415 174.090 -3.675 RESID 28 (V): CA 57.733 57.733 59.594 -1.861 RESID 28 (V): CB 34.375 34.375 34.845 -0.470 RESID 28 (V): H 7.738 7.738 8.473 -0.735 RESID 29 (H): N 127.671 127.671 119.900 7.771 RESID 29 (H): HA 4.762 4.762 4.897 -0.135 RESID 29 (H): C 177.292 177.292 176.025 1.267 RESID 29 (H): CA 55.860 55.860 54.451 1.409 RESID 29 (H): CB 33.550 33.550 32.257 1.293 RESID 29 (H): H 8.644 8.644 8.143 0.501 RESID 30 (F): N 123.263 123.263 119.549 3.714 RESID 30 (F): HA 4.031 4.031 4.256 -0.225 RESID 30 (F): C 176.013 176.013 177.669 -1.656 RESID 30 (F): CA 59.970 59.970 61.877 -1.907 RESID 30 (F): CB 37.320 37.320 38.834 -1.514 RESID 30 (F): H 8.293 8.293 8.929 -0.636 RESID 31 (S): N 117.100 117.100 114.288 2.812 RESID 31 (S): HA 3.864 3.864 4.268 -0.404 RESID 31 (S): C 175.135 175.135 175.269 -0.134 RESID 31 (S): CA 59.831 59.831 59.852 -0.021 RESID 31 (S): CB 62.609 62.609 62.537 0.072 RESID 31 (S): H 7.604 7.604 8.467 -0.863 RESID 32 (A): N 124.110 124.110 122.536 1.574 RESID 32 (A): HA 4.473 4.473 4.500 -0.027 RESID 32 (A): C 177.521 177.521 176.781 0.740 RESID 32 (A): CA 52.214 52.214 52.342 -0.128 RESID 32 (A): CB 20.954 20.954 20.153 0.801 RESID 32 (A): H 8.034 8.034 7.574 0.460 RESID 33 (I): N 119.895 119.895 120.992 -1.097 RESID 33 (I): HA 3.870 3.870 4.025 -0.155 RESID 33 (I): C 175.648 175.648 174.992 0.656 RESID 33 (I): CA 62.335 62.335 61.835 0.500 RESID 33 (I): CB 37.897 37.897 38.764 -0.867 RESID 33 (I): H 7.420 7.420 7.580 -0.160 RESID 34 (Q): N 127.419 127.419 126.418 1.001 RESID 34 (Q): HA 4.329 4.329 4.488 -0.159 RESID 34 (Q): C 176.188 176.188 175.946 0.242 RESID 34 (Q): CA 55.470 55.470 53.910 1.560 RESID 34 (Q): CB 29.679 29.679 30.016 -0.337 RESID 34 (Q): H 8.756 8.756 8.074 0.682 RESID 35 (G): N 110.056 110.056 108.702 1.354 RESID 35 (G): C 173.464 173.464 173.511 -0.047 RESID 35 (G): CA 44.582 44.582 45.293 -0.711 RESID 35 (G): H 8.413 8.413 8.457 -0.044 RESID 36 (D): N 119.951 119.951 124.404 -4.453 RESID 36 (D): HA 4.760 4.760 4.671 0.089 RESID 36 (D): C 176.683 176.683 176.733 -0.050 RESID 36 (D): CA 53.892 53.892 53.690 0.202 RESID 36 (D): CB 41.969 41.969 41.864 0.105 RESID 36 (D): H 8.318 8.318 8.025 0.293 RESID 37 (G): N 108.637 108.637 107.548 1.089 RESID 37 (G): C 173.823 173.823 174.221 -0.398 RESID 37 (G): CA 44.777 44.777 44.340 0.437 RESID 37 (G): H 8.328 8.328 8.176 0.152 RESID 38 (F): N 120.574 120.574 120.001 0.573 RESID 38 (F): HA 4.437 4.437 4.862 -0.425 RESID 38 (F): C 176.130 176.130 174.671 1.459 RESID 38 (F): CA 57.899 57.899 56.014 1.885 RESID 38 (F): CB 38.978 38.978 40.953 -1.976 RESID 38 (F): H 8.159 8.159 7.620 0.539 RESID 39 (K): N 125.210 125.210 118.112 7.098 RESID 39 (K): HA 4.219 4.219 4.523 -0.304 RESID 39 (K): C 174.139 174.139 175.780 -1.641 RESID 39 (K): CA 55.616 55.616 55.482 0.134 RESID 39 (K): CB 32.390 32.390 32.117 0.272 RESID 39 (K): H 8.281 8.281 8.551 -0.270 RESID 40 (S): N 113.646 113.646 112.180 1.466 RESID 40 (S): HA 3.924 3.924 4.192 -0.268 RESID 40 (S): C 171.892 171.892 172.762 -0.870 RESID 40 (S): CA 56.418 56.418 56.275 0.143 RESID 40 (S): CB 64.238 64.238 65.518 -1.280 RESID 40 (S): H 7.550 7.550 7.368 0.182 RESID 41 (L): N 119.035 119.035 122.194 -3.159 RESID 41 (L): HA 4.387 4.387 4.406 -0.019 RESID 41 (L): C 174.127 174.127 175.586 -1.459 RESID 41 (L): CA 52.783 52.783 53.845 -1.062 RESID 41 (L): CB 45.968 45.968 43.502 2.466 RESID 41 (L): H 5.975 5.975 7.667 -1.692 RESID 42 (D): N 119.827 119.827 122.776 -2.949 RESID 42 (D): HA 4.833 4.833 4.757 0.076 RESID 42 (D): C 175.645 175.645 175.810 -0.165 RESID 42 (D): CA 52.608 52.608 53.679 -1.071 RESID 42 (D): CB 42.801 42.801 43.147 -0.346 RESID 42 (D): H 8.264 8.264 8.577 -0.313 RESID 43 (E): N 120.722 120.722 124.201 -3.479 RESID 43 (E): HA 3.546 3.546 4.153 -0.607 RESID 43 (E): C 177.348 177.348 177.356 -0.008 RESID 43 (E): CA 58.276 58.276 57.092 1.184 RESID 43 (E): CB 29.379 29.379 28.903 0.476 RESID 43 (E): H 8.676 8.676 8.926 -0.250 RESID 44 (G): N 113.780 113.780 114.717 -0.937 RESID 44 (G): C 173.863 173.863 173.878 -0.015 RESID 44 (G): CA 44.865 44.865 44.877 -0.012 RESID 44 (G): H 9.052 9.052 8.894 0.158 RESID 45 (Q): N 120.501 120.501 119.999 0.502 RESID 45 (Q): HA 4.161 4.161 4.439 -0.278 RESID 45 (Q): C 175.485 175.485 174.515 0.970 RESID 45 (Q): CA 55.902 55.902 55.253 0.649 RESID 45 (Q): CB 30.492 30.492 29.596 0.896 RESID 45 (Q): H 7.693 7.693 7.683 0.010 RESID 46 (A): N 130.602 130.602 126.861 3.741 RESID 46 (A): HA 4.979 4.979 5.096 -0.117 RESID 46 (A): C 178.200 178.200 176.325 1.875 RESID 46 (A): CA 52.299 52.299 50.798 1.501 RESID 46 (A): CB 18.947 18.947 20.366 -1.419 RESID 46 (A): H 8.924 8.924 8.553 0.371 RESID 47 (V): N 115.106 115.106 117.036 -1.930 RESID 47 (V): HA 5.420 5.420 4.707 0.713 RESID 47 (V): C 175.545 175.545 174.318 1.227 RESID 47 (V): CA 58.798 58.798 59.788 -0.990 RESID 47 (V): CB 37.068 37.068 35.217 1.851 RESID 47 (V): H 8.705 8.705 8.561 0.144 RESID 48 (T): N 112.990 112.990 116.376 -3.386 RESID 48 (T): HA 5.432 5.432 5.066 0.366 RESID 48 (T): C 173.871 173.871 172.881 0.990 RESID 48 (T): CA 59.986 59.986 62.091 -2.105 RESID 48 (T): CB 71.181 71.181 70.528 0.653 RESID 48 (T): H 9.050 9.050 8.839 0.211 RESID 49 (F): N 115.845 115.845 125.106 -9.261 RESID 49 (F): HA 5.027 5.027 5.340 -0.313 RESID 49 (F): C 171.959 171.959 173.477 -1.518 RESID 49 (F): CA 56.433 56.433 55.969 0.464 RESID 49 (F): CB 39.766 39.766 44.073 -4.307 RESID 49 (F): H 8.148 8.148 9.461 -1.313 RESID 50 (D): N 118.155 118.155 122.829 -4.674 RESID 50 (D): HA 5.211 5.211 5.041 0.170 RESID 50 (D): C 175.646 175.646 174.455 1.191 RESID 50 (D): CA 52.596 52.596 53.190 -0.594 RESID 50 (D): CB 43.925 43.925 44.204 -0.279 RESID 50 (D): H 8.865 8.865 8.878 -0.013 RESID 51 (V): N 120.517 120.517 121.361 -0.844 RESID 51 (V): HA 4.779 4.779 4.502 0.277 RESID 51 (V): C 175.099 175.099 174.264 0.835 RESID 51 (V): CA 61.697 61.697 61.013 0.684 RESID 51 (V): CB 33.946 33.946 34.627 -0.681 RESID 51 (V): H 8.723 8.723 8.267 0.456 RESID 52 (E): N 127.198 127.198 128.747 -1.549 RESID 52 (E): HA 4.735 4.735 4.678 0.058 RESID 52 (E): C 175.139 175.139 175.314 -0.175 RESID 52 (E): CA 53.902 53.902 54.417 -0.515 RESID 52 (E): CB 32.655 32.655 31.000 1.655 RESID 52 (E): H 9.129 9.129 9.090 0.039 RESID 53 (E): N 123.170 123.170 125.384 -2.214 RESID 53 (E): HA 4.328 4.328 4.149 0.179 RESID 53 (E): C 176.524 176.524 176.599 -0.075 RESID 53 (E): CA 56.380 56.380 56.838 -0.458 RESID 53 (E): CB 29.500 29.500 29.907 -0.407 RESID 53 (E): H 8.726 8.726 8.855 -0.129 RESID 54 (G): N 112.491 112.491 112.832 -0.341 RESID 54 (G): C 174.781 174.781 174.614 0.167 RESID 54 (G): CA 44.306 44.306 44.523 -0.217 RESID 54 (G): H 7.941 7.941 8.471 -0.530 RESID 55 (Q): N 122.070 122.070 118.147 3.923 RESID 55 (Q): HA 4.412 4.412 4.160 0.252 RESID 55 (Q): C 175.828 175.828 176.696 -0.868 RESID 55 (Q): CA 56.220 56.220 57.365 -1.145 RESID 55 (Q): CB 30.320 30.320 28.973 1.347 RESID 55 (Q): H 8.370 8.370 8.321 0.049 RESID 56 (R): N 116.689 116.689 116.424 0.265 RESID 56 (R): HA 4.328 4.328 4.507 -0.179 RESID 56 (R): C 175.537 175.537 174.750 0.787 RESID 56 (R): CA 55.414 55.414 55.575 -0.161 RESID 56 (R): CB 29.717 29.717 30.613 -0.896 RESID 56 (R): H 8.518 8.518 7.745 0.773 RESID 57 (G): N 108.606 108.606 109.040 -0.434 RESID 57 (G): C 171.735 171.735 171.233 0.502 RESID 57 (G): CA 44.524 44.524 44.169 0.355 RESID 57 (G): H 7.475 7.475 7.764 -0.289 RESID 58 (P): HA 4.777 4.777 4.580 0.197 RESID 58 (P): C 176.667 176.667 175.595 1.072 RESID 58 (P): CA 63.276 63.276 62.645 0.631 RESID 58 (P): CB 32.565 32.565 31.530 1.035 RESID 59 (Q): N 121.103 121.103 125.137 -4.034 RESID 59 (Q): HA 5.293 5.293 5.163 0.130 RESID 59 (Q): C 173.637 173.637 175.111 -1.474 RESID 59 (Q): CA 53.776 53.776 54.632 -0.856 RESID 59 (Q): CB 32.282 32.282 31.674 0.608 RESID 59 (Q): H 9.155 9.155 8.211 0.944 RESID 60 (A): N 123.710 123.710 126.537 -2.827 RESID 60 (A): HA 4.925 4.925 4.910 0.015 RESID 60 (A): C 176.239 176.239 175.150 1.089 RESID 60 (A): CA 51.002 51.002 50.226 0.776 RESID 60 (A): CB 20.531 20.531 20.242 0.289 RESID 60 (A): H 8.811 8.811 8.890 -0.079 RESID 61 (A): N 123.711 123.711 123.985 -0.274 RESID 61 (A): HA 4.693 4.693 4.848 -0.155 RESID 61 (A): C 175.918 175.918 175.680 0.238 RESID 61 (A): CA 50.312 50.312 50.971 -0.659 RESID 61 (A): CB 23.027 23.027 22.978 0.049 RESID 61 (A): H 9.201 9.201 8.858 0.343 RESID 62 (N): N 118.664 118.664 116.747 1.917 RESID 62 (N): HA 4.247 4.247 4.341 -0.094 RESID 62 (N): C 173.741 173.741 174.135 -0.394 RESID 62 (N): CA 53.826 53.826 54.215 -0.390 RESID 62 (N): CB 37.320 37.320 37.038 0.282 RESID 62 (N): H 9.337 9.337 8.932 0.405 RESID 63 (V): N 117.105 117.105 121.045 -3.940 RESID 63 (V): HA 4.456 4.456 3.494 0.962 RESID 63 (V): C 175.457 175.457 175.362 0.095 RESID 63 (V): CA 62.869 62.869 62.407 0.462 RESID 63 (V): CB 31.536 31.536 32.234 -0.698 RESID 63 (V): H 8.090 8.090 7.798 0.292 RESID 64 (Q): N 126.653 126.653 127.687 -1.034 RESID 64 (Q): HA 4.790 4.790 4.563 0.227 RESID 64 (Q): C 175.304 175.304 174.003 1.301 RESID 64 (Q): CA 53.742 53.742 54.180 -0.438 RESID 64 (Q): CB 32.370 32.370 32.612 -0.242 RESID 64 (Q): H 9.052 9.052 8.870 0.182 RESID 65 (K): N 122.351 122.351 126.430 -4.079 RESID 65 (K): HA 4.273 4.273 4.212 0.061 RESID 65 (K): C 175.514 175.514 175.670 -0.156 RESID 65 (K): CA 57.989 57.989 56.074 1.915 RESID 65 (K): CB 32.708 32.708 32.745 -0.037 RESID 65 (K): H 8.628 8.628 8.627 0.001 N HA C CA CB H RESID 3 (Q): -3.673 0.103 1.874 -0.324 -1.228 -0.389 RESID 4 (G): -2.298 ----- 0.266 -0.426 ----- -0.054 RESID 5 (T): -1.745 0.227 0.226 -1.993 -0.776 -0.160 RESID 6 (V): -0.542 -0.409 -0.437 0.809 0.134 0.001 RESID 7 (K): 5.493 -0.028 -0.278 -0.572 1.029 0.669 RESID 8 (W): -6.391 -0.037 -0.022 -1.779 -0.177 -0.748 RESID 9 (F): -5.689 -0.347 -1.081 3.870 1.689 0.572 RESID 10 (N): 1.904 1.366 -1.097 -0.691 2.713 0.241 RESID 11 (A): 2.859 0.040 0.361 0.450 -0.144 1.303 RESID 12 (E): 0.342 -0.097 0.578 0.303 -0.198 -0.193 RESID 13 (K): 0.405 -0.236 0.354 0.732 0.350 -0.061 RESID 14 (G): -0.236 ----- 0.008 1.407 ----- 0.257 RESID 15 (F): -5.122 0.258 -1.702 -0.768 -0.836 -0.509 RESID 16 (G): 0.486 ----- -1.240 0.108 ----- 0.044 RESID 17 (F): -4.259 -0.226 -0.374 0.111 3.270 -1.202 RESID 18 (I): 1.217 -0.473 0.470 -0.216 -0.931 0.454 RESID 19 (E): 2.320 0.272 0.005 -0.010 -0.310 0.212 RESID 20 (R): -0.334 -0.856 -1.467 0.724 -0.319 0.339 RESID 21 (E): 1.286 -0.070 0.147 0.152 0.532 0.545 RESID 22 (N): 0.385 -0.103 0.167 0.113 0.011 0.088 RESID 23 (G): -0.976 ----- 0.892 -0.149 ----- 0.185 RESID 24 (D): 0.509 -0.001 1.234 1.146 2.348 -0.053 RESID 25 (D): 1.195 0.427 1.497 1.788 1.077 0.895 RESID 26 (V): 0.446 -0.045 0.754 -0.361 0.694 1.235 RESID 27 (F): 2.792 -1.218 -2.183 1.946 0.668 -0.942 RESID 28 (V): 0.721 -0.014 -3.675 -1.861 -0.470 -0.735 RESID 29 (H): 7.771 -0.135 1.267 1.409 1.293 0.501 RESID 30 (F): 3.714 -0.225 -1.656 -1.907 -1.514 -0.636 RESID 31 (S): 2.812 -0.404 -0.134 -0.021 0.072 -0.863 RESID 32 (A): 1.574 -0.027 0.740 -0.128 0.801 0.460 RESID 33 (I): -1.097 -0.155 0.656 0.500 -0.867 -0.160 RESID 34 (Q): 1.001 -0.159 0.242 1.560 -0.337 0.682 RESID 35 (G): 1.354 ----- -0.047 -0.711 ----- -0.044 RESID 36 (D): -4.453 0.089 -0.050 0.202 0.105 0.293 RESID 37 (G): 1.089 ----- -0.398 0.437 ----- 0.152 RESID 38 (F): 0.573 -0.425 1.459 1.885 -1.976 0.539 RESID 39 (K): 7.098 -0.304 -1.641 0.134 0.272 -0.270 RESID 40 (S): 1.466 -0.268 -0.870 0.143 -1.280 0.182 RESID 41 (L): -3.159 -0.019 -1.459 -1.062 2.466 -1.692 RESID 42 (D): -2.949 0.076 -0.165 -1.071 -0.346 -0.313 RESID 43 (E): -3.479 -0.607 -0.008 1.184 0.476 -0.250 RESID 44 (G): -0.937 ----- -0.015 -0.012 ----- 0.158 RESID 45 (Q): 0.502 -0.278 0.970 0.649 0.896 0.010 RESID 46 (A): 3.741 -0.117 1.875 1.501 -1.419 0.371 RESID 47 (V): -1.930 0.713 1.227 -0.990 1.851 0.144 RESID 48 (T): -3.386 0.366 0.990 -2.105 0.653 0.211 RESID 49 (F): -9.261 -0.313 -1.518 0.464 -4.307 -1.313 RESID 50 (D): -4.674 0.170 1.191 -0.594 -0.279 -0.013 RESID 51 (V): -0.844 0.277 0.835 0.684 -0.681 0.456 RESID 52 (E): -1.549 0.058 -0.175 -0.515 1.655 0.039 RESID 53 (E): -2.214 0.179 -0.075 -0.458 -0.407 -0.129 RESID 54 (G): -0.341 ----- 0.167 -0.217 ----- -0.530 RESID 55 (Q): 3.923 0.252 -0.868 -1.145 1.347 0.049 RESID 56 (R): 0.265 -0.179 0.787 -0.161 -0.896 0.773 RESID 57 (G): -0.434 ----- 0.502 0.355 ----- -0.289 RESID 58 (P): ----- 0.197 1.072 0.631 1.035 ----- RESID 59 (Q): -4.034 0.130 -1.474 -0.856 0.608 0.944 RESID 60 (A): -2.827 0.015 1.089 0.776 0.289 -0.079 RESID 61 (A): -0.274 -0.155 0.238 -0.659 0.049 0.343 RESID 62 (N): 1.917 -0.094 -0.394 -0.390 0.282 0.405 RESID 63 (V): -3.940 0.962 0.095 0.462 -0.698 0.292 RESID 64 (Q): -1.034 0.227 1.301 -0.438 -0.242 0.182 RESID 65 (K): -4.079 0.061 -0.156 1.915 -0.037 0.001 DATA CS_STAT_INFO N RMS: 3.158 ppm Count: 62 Average Difference: 0.435 +/- 3.154 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 73 Average Difference: -0.039 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 64 Average Difference: -0.013 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 1.081 ppm Count: 63 Average Difference: -0.095 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 1.624 ppm Count: 55 Average Difference: -0.005 +/- 1.638 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 62 Average Difference: -0.042 +/- 0.566 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.615 -0.231 RESID 2 (E): C 174.000 174.000 173.467 0.533 RESID 2 (E): CB 26.750 26.750 33.952 -7.202 RESID 3 (Q): N 116.986 116.986 123.936 -6.950 RESID 3 (Q): HA 5.164 5.164 4.839 0.325 RESID 3 (Q): C 175.957 175.957 175.210 0.747 RESID 3 (Q): CA 54.114 54.114 55.736 -1.621 RESID 3 (Q): CB 31.857 31.857 30.157 1.700 RESID 3 (Q): H 8.207 8.207 8.657 -0.450 RESID 4 (G): N 108.379 108.379 113.710 -5.331 RESID 4 (G): C 172.211 172.211 172.575 -0.364 RESID 4 (G): CA 45.669 45.669 43.820 1.849 RESID 4 (G): H 8.672 8.672 9.223 -0.551 RESID 5 (T): N 114.215 114.215 117.899 -3.684 RESID 5 (T): HA 5.236 5.236 5.061 0.175 RESID 5 (T): C 174.086 174.086 174.318 -0.232 RESID 5 (T): CA 59.981 59.981 61.733 -1.752 RESID 5 (T): CB 71.675 71.675 71.099 0.576 RESID 5 (T): H 8.544 8.544 8.807 -0.263 RESID 6 (V): N 125.567 125.567 128.383 -2.816 RESID 6 (V): HA 3.553 3.553 3.856 -0.303 RESID 6 (V): C 175.510 175.510 175.389 0.121 RESID 6 (V): CA 64.827 64.827 64.356 0.471 RESID 6 (V): CB 31.691 31.691 31.296 0.395 RESID 6 (V): H 8.859 8.859 8.828 0.031 RESID 7 (K): N 135.119 135.119 129.949 5.170 RESID 7 (K): HA 4.285 4.285 4.568 -0.283 RESID 7 (K): C 176.029 176.029 176.036 -0.007 RESID 7 (K): CA 58.549 58.549 58.013 0.536 RESID 7 (K): CB 34.865 34.865 34.785 0.080 RESID 7 (K): H 9.279 9.279 8.438 0.841 RESID 8 (W): N 111.492 111.492 118.962 -7.470 RESID 8 (W): HA 4.615 4.615 4.788 -0.173 RESID 8 (W): C 173.607 173.607 173.163 0.444 RESID 8 (W): CA 56.060 56.060 57.253 -1.193 RESID 8 (W): CB 31.013 31.013 31.745 -0.733 RESID 8 (W): H 7.437 7.437 7.888 -0.451 RESID 9 (F): N 120.978 120.978 123.890 -2.912 RESID 9 (F): HA 4.232 4.232 4.546 -0.314 RESID 9 (F): C 172.478 172.478 174.787 -2.309 RESID 9 (F): CA 59.188 59.188 56.307 2.881 RESID 9 (F): CB 42.218 42.218 39.985 2.233 RESID 9 (F): H 9.254 9.254 8.175 1.079 RESID 10 (N): N 127.135 127.135 124.088 3.047 RESID 10 (N): HA 4.813 4.813 4.763 0.050 RESID 10 (N): C 174.155 174.155 175.396 -1.241 RESID 10 (N): CA 51.532 51.532 52.843 -1.311 RESID 10 (N): CB 39.340 39.340 37.334 2.006 RESID 10 (N): H 8.220 8.220 8.886 -0.666 RESID 11 (A): N 128.688 128.688 125.818 2.870 RESID 11 (A): HA 4.059 4.059 4.244 -0.185 RESID 11 (A): C 178.815 178.815 178.367 0.448 RESID 11 (A): CA 54.572 54.572 54.026 0.545 RESID 11 (A): CB 18.704 18.704 18.735 -0.031 RESID 11 (A): H 9.043 9.043 7.994 1.049 RESID 12 (E): N 117.999 117.999 118.052 -0.053 RESID 12 (E): HA 4.033 4.033 4.167 -0.134 RESID 12 (E): C 178.348 178.348 177.831 0.517 RESID 12 (E): CA 59.047 59.047 58.695 0.352 RESID 12 (E): CB 29.281 29.281 29.620 -0.339 RESID 12 (E): H 8.121 8.121 8.586 -0.465 RESID 13 (K): N 116.143 116.143 116.017 0.126 RESID 13 (K): HA 4.236 4.236 4.533 -0.297 RESID 13 (K): C 177.411 177.411 176.468 0.943 RESID 13 (K): CA 56.407 56.407 56.096 0.311 RESID 13 (K): CB 33.883 33.883 33.929 -0.046 RESID 13 (K): H 7.562 7.562 7.723 -0.161 RESID 14 (G): N 107.674 107.674 108.214 -0.540 RESID 14 (G): C 172.411 172.411 173.090 -0.679 RESID 14 (G): CA 46.460 46.460 45.313 1.147 RESID 14 (G): H 8.178 8.178 7.938 0.240 RESID 15 (F): N 112.634 112.634 118.481 -5.847 RESID 15 (F): HA 5.044 5.044 5.035 0.009 RESID 15 (F): C 171.846 171.846 174.034 -2.188 RESID 15 (F): CA 55.320 55.320 56.732 -1.412 RESID 15 (F): CB 41.882 41.882 42.716 -0.834 RESID 15 (F): H 6.655 6.655 7.748 -1.093 RESID 16 (G): N 105.546 105.546 104.817 0.729 RESID 16 (G): C 170.465 170.465 171.488 -1.023 RESID 16 (G): CA 45.210 45.210 45.008 0.202 RESID 16 (G): H 8.018 8.018 8.024 -0.006 RESID 17 (F): N 114.706 114.706 118.403 -3.697 RESID 17 (F): HA 5.169 5.169 5.464 -0.295 RESID 17 (F): C 174.567 174.567 174.730 -0.163 RESID 17 (F): CA 56.740 56.740 56.146 0.594 RESID 17 (F): CB 45.922 45.922 42.908 3.014 RESID 17 (F): H 7.746 7.746 8.773 -1.027 RESID 18 (I): N 122.670 122.670 120.926 1.744 RESID 18 (I): HA 4.135 4.135 4.655 -0.520 RESID 18 (I): C 174.418 174.418 174.229 0.189 RESID 18 (I): CA 59.917 59.917 60.090 -0.173 RESID 18 (I): CB 41.519 41.519 42.830 -1.311 RESID 18 (I): H 9.414 9.414 8.967 0.447 RESID 19 (E): N 126.801 126.801 124.573 2.228 RESID 19 (E): HA 4.930 4.930 4.680 0.250 RESID 19 (E): C 175.136 175.136 175.100 0.036 RESID 19 (E): CA 55.031 55.031 55.207 -0.176 RESID 19 (E): CB 32.398 32.398 32.656 -0.258 RESID 19 (E): H 9.271 9.271 8.984 0.287 RESID 20 (R): N 123.599 123.599 123.135 0.464 RESID 20 (R): HA 4.169 4.169 4.691 -0.522 RESID 20 (R): C 176.313 176.313 176.386 -0.073 RESID 20 (R): CA 55.071 55.071 54.777 0.294 RESID 20 (R): CB 33.049 33.049 32.297 0.752 RESID 20 (R): H 9.427 9.427 8.187 1.240 RESID 21 (E): N 121.362 121.362 119.990 1.372 RESID 21 (E): HA 4.123 4.123 4.274 -0.151 RESID 21 (E): C 177.242 177.242 177.690 -0.448 RESID 21 (E): CA 58.758 58.758 58.389 0.368 RESID 21 (E): CB 29.867 29.867 30.162 -0.294 RESID 21 (E): H 9.065 9.065 8.582 0.483 RESID 22 (N): N 115.125 115.125 116.521 -1.396 RESID 22 (N): HA 4.757 4.757 4.807 -0.050 RESID 22 (N): C 174.890 174.890 174.769 0.121 RESID 22 (N): CA 53.260 53.260 53.061 0.199 RESID 22 (N): CB 39.030 39.030 39.941 -0.911 RESID 22 (N): H 8.280 8.280 8.335 -0.055 RESID 23 (G): N 107.628 107.628 107.655 -0.027 RESID 23 (G): C 173.040 173.040 171.458 1.582 RESID 23 (G): CA 44.629 44.629 44.917 -0.288 RESID 23 (G): H 7.875 7.875 7.718 0.157 RESID 24 (D): N 119.673 119.673 118.553 1.120 RESID 24 (D): HA 4.626 4.626 4.847 -0.221 RESID 24 (D): C 175.861 175.861 175.175 0.686 RESID 24 (D): CA 54.066 54.066 52.671 1.395 RESID 24 (D): CB 41.687 41.687 43.808 -2.121 RESID 24 (D): H 8.388 8.388 8.132 0.256 RESID 25 (D): N 120.475 120.475 120.739 -0.264 RESID 25 (D): HA 5.033 5.033 4.148 0.885 RESID 25 (D): C 176.182 176.182 174.848 1.334 RESID 25 (D): CA 54.860 54.860 55.427 -0.567 RESID 25 (D): CB 42.299 42.299 40.109 2.190 RESID 25 (D): H 8.615 8.615 9.328 -0.713 RESID 26 (V): N 120.104 120.104 119.611 0.493 RESID 26 (V): HA 4.342 4.342 4.099 0.243 RESID 26 (V): C 174.564 174.564 175.452 -0.888 RESID 26 (V): CA 60.578 60.578 60.735 -0.157 RESID 26 (V): CB 34.855 34.855 32.912 1.943 RESID 26 (V): H 9.290 9.290 8.276 1.014 RESID 27 (F): N 130.351 130.351 126.615 3.736 RESID 27 (F): HA 3.737 3.737 4.794 -1.057 RESID 27 (F): C 172.750 172.750 174.891 -2.141 RESID 27 (F): CA 58.906 58.906 57.920 0.985 RESID 27 (F): CB 40.230 40.230 39.222 1.008 RESID 27 (F): H 8.356 8.356 8.675 -0.319 RESID 28 (V): N 124.583 124.583 122.430 2.153 RESID 28 (V): HA 4.406 4.406 4.191 0.215 RESID 28 (V): C 170.415 170.415 173.754 -3.339 RESID 28 (V): CA 57.733 57.733 59.235 -1.502 RESID 28 (V): CB 34.375 34.375 34.887 -0.512 RESID 28 (V): H 7.738 7.738 8.331 -0.593 RESID 29 (H): N 127.671 127.671 121.277 6.394 RESID 29 (H): HA 4.762 4.762 4.923 -0.161 RESID 29 (H): C 177.292 177.292 175.783 1.509 RESID 29 (H): CA 55.860 55.860 54.244 1.616 RESID 29 (H): CB 33.550 33.550 32.223 1.327 RESID 29 (H): H 8.644 8.644 7.843 0.801 RESID 30 (F): N 123.263 123.263 118.925 4.338 RESID 30 (F): HA 4.031 4.031 4.384 -0.353 RESID 30 (F): C 176.013 176.013 177.279 -1.266 RESID 30 (F): CA 59.970 59.970 60.714 -0.744 RESID 30 (F): CB 37.320 37.320 38.648 -1.328 RESID 30 (F): H 8.293 8.293 9.243 -0.950 RESID 31 (S): N 117.100 117.100 115.328 1.772 RESID 31 (S): HA 3.864 3.864 4.334 -0.470 RESID 31 (S): C 175.135 175.135 175.321 -0.186 RESID 31 (S): CA 59.831 59.831 60.858 -1.028 RESID 31 (S): CB 62.609 62.609 62.940 -0.331 RESID 31 (S): H 7.604 7.604 8.609 -1.005 RESID 32 (A): N 124.110 124.110 123.198 0.912 RESID 32 (A): HA 4.473 4.473 4.595 -0.122 RESID 32 (A): C 177.521 177.521 176.242 1.279 RESID 32 (A): CA 52.214 52.214 52.637 -0.423 RESID 32 (A): CB 20.954 20.954 19.842 1.112 RESID 32 (A): H 8.034 8.034 8.010 0.024 RESID 33 (I): N 119.895 119.895 120.032 -0.137 RESID 33 (I): HA 3.870 3.870 3.895 -0.025 RESID 33 (I): C 175.648 175.648 175.884 -0.236 RESID 33 (I): CA 62.335 62.335 61.653 0.682 RESID 33 (I): CB 37.897 37.897 38.536 -0.639 RESID 33 (I): H 7.420 7.420 7.153 0.267 RESID 34 (Q): N 127.419 127.419 127.807 -0.388 RESID 34 (Q): HA 4.329 4.329 4.365 -0.036 RESID 34 (Q): C 176.188 176.188 175.378 0.810 RESID 34 (Q): CA 55.470 55.470 55.236 0.235 RESID 34 (Q): CB 29.679 29.679 29.517 0.162 RESID 34 (Q): H 8.756 8.756 8.039 0.717 RESID 35 (G): N 110.056 110.056 108.310 1.746 RESID 35 (G): C 173.464 173.464 173.768 -0.304 RESID 35 (G): CA 44.582 44.582 44.507 0.076 RESID 35 (G): H 8.413 8.413 8.311 0.102 RESID 36 (D): N 119.951 119.951 121.645 -1.694 RESID 36 (D): HA 4.760 4.760 4.630 0.130 RESID 36 (D): C 176.683 176.683 176.467 0.216 RESID 36 (D): CA 53.892 53.892 55.652 -1.760 RESID 36 (D): CB 41.969 41.969 41.065 0.904 RESID 36 (D): H 8.318 8.318 8.300 0.018 RESID 37 (G): N 108.637 108.637 113.197 -4.560 RESID 37 (G): C 173.823 173.823 173.239 0.584 RESID 37 (G): CA 44.777 44.777 45.111 -0.334 RESID 37 (G): H 8.328 8.328 8.745 -0.417 RESID 38 (F): N 120.574 120.574 121.981 -1.407 RESID 38 (F): HA 4.437 4.437 4.810 -0.373 RESID 38 (F): C 176.130 176.130 174.314 1.816 RESID 38 (F): CA 57.899 57.899 56.818 1.081 RESID 38 (F): CB 38.978 38.978 40.949 -1.970 RESID 38 (F): H 8.159 8.159 8.151 0.008 RESID 39 (K): N 125.210 125.210 122.301 2.909 RESID 39 (K): HA 4.219 4.219 4.234 -0.015 RESID 39 (K): C 174.139 174.139 175.310 -1.171 RESID 39 (K): CA 55.616 55.616 55.445 0.171 RESID 39 (K): CB 32.390 32.390 32.303 0.087 RESID 39 (K): H 8.281 8.281 8.141 0.140 RESID 40 (S): N 113.646 113.646 115.165 -1.519 RESID 40 (S): HA 3.924 3.924 4.253 -0.329 RESID 40 (S): C 171.892 171.892 172.824 -0.932 RESID 40 (S): CA 56.418 56.418 57.045 -0.627 RESID 40 (S): CB 64.238 64.238 64.385 -0.147 RESID 40 (S): H 7.550 7.550 7.074 0.476 RESID 41 (L): N 119.035 119.035 125.093 -6.058 RESID 41 (L): HA 4.387 4.387 4.313 0.074 RESID 41 (L): C 174.127 174.127 175.410 -1.283 RESID 41 (L): CA 52.783 52.783 53.800 -1.017 RESID 41 (L): CB 45.968 45.968 44.158 1.810 RESID 41 (L): H 5.975 5.975 7.950 -1.975 RESID 42 (D): N 119.827 119.827 123.050 -3.223 RESID 42 (D): HA 4.833 4.833 4.851 -0.018 RESID 42 (D): C 175.645 175.645 175.549 0.096 RESID 42 (D): CA 52.608 52.608 53.500 -0.892 RESID 42 (D): CB 42.801 42.801 43.079 -0.278 RESID 42 (D): H 8.264 8.264 8.635 -0.371 RESID 43 (E): N 120.722 120.722 122.957 -2.235 RESID 43 (E): HA 3.546 3.546 4.184 -0.638 RESID 43 (E): C 177.348 177.348 177.706 -0.358 RESID 43 (E): CA 58.276 58.276 56.960 1.316 RESID 43 (E): CB 29.379 29.379 28.879 0.500 RESID 43 (E): H 8.676 8.676 8.886 -0.210 RESID 44 (G): N 113.780 113.780 113.483 0.297 RESID 44 (G): C 173.863 173.863 173.974 -0.111 RESID 44 (G): CA 44.865 44.865 44.992 -0.127 RESID 44 (G): H 9.052 9.052 9.127 -0.075 RESID 45 (Q): N 120.501 120.501 119.181 1.320 RESID 45 (Q): HA 4.161 4.161 4.552 -0.391 RESID 45 (Q): C 175.485 175.485 174.352 1.133 RESID 45 (Q): CA 55.902 55.902 54.867 1.035 RESID 45 (Q): CB 30.492 30.492 30.303 0.189 RESID 45 (Q): H 7.693 7.693 7.711 -0.018 RESID 46 (A): N 130.602 130.602 124.514 6.088 RESID 46 (A): HA 4.979 4.979 5.454 -0.475 RESID 46 (A): C 178.200 178.200 176.496 1.704 RESID 46 (A): CA 52.299 52.299 50.285 2.014 RESID 46 (A): CB 18.947 18.947 20.751 -1.804 RESID 46 (A): H 8.924 8.924 8.475 0.449 RESID 47 (V): N 115.106 115.106 115.974 -0.868 RESID 47 (V): HA 5.420 5.420 4.642 0.778 RESID 47 (V): C 175.545 175.545 174.582 0.963 RESID 47 (V): CA 58.798 58.798 59.973 -1.175 RESID 47 (V): CB 37.068 37.068 35.354 1.714 RESID 47 (V): H 8.705 8.705 9.005 -0.300 RESID 48 (T): N 112.990 112.990 117.776 -4.786 RESID 48 (T): HA 5.432 5.432 4.626 0.806 RESID 48 (T): C 173.871 173.871 173.063 0.808 RESID 48 (T): CA 59.986 59.986 63.484 -3.498 RESID 48 (T): CB 71.181 71.181 69.574 1.607 RESID 48 (T): H 9.050 9.050 8.507 0.543 RESID 49 (F): N 115.845 115.845 126.525 -10.680 RESID 49 (F): HA 5.027 5.027 5.567 -0.540 RESID 49 (F): C 171.959 171.959 173.496 -1.537 RESID 49 (F): CA 56.433 56.433 54.612 1.821 RESID 49 (F): CB 39.766 39.766 44.038 -4.272 RESID 49 (F): H 8.148 8.148 9.296 -1.148 RESID 50 (D): N 118.155 118.155 125.765 -7.610 RESID 50 (D): HA 5.211 5.211 5.101 0.110 RESID 50 (D): C 175.646 175.646 174.094 1.552 RESID 50 (D): CA 52.596 52.596 52.687 -0.091 RESID 50 (D): CB 43.925 43.925 42.124 1.801 RESID 50 (D): H 8.865 8.865 8.978 -0.113 RESID 51 (V): N 120.517 120.517 125.195 -4.678 RESID 51 (V): HA 4.779 4.779 4.337 0.442 RESID 51 (V): C 175.099 175.099 174.818 0.281 RESID 51 (V): CA 61.697 61.697 60.004 1.693 RESID 51 (V): CB 33.946 33.946 34.019 -0.073 RESID 51 (V): H 8.723 8.723 8.295 0.428 RESID 52 (E): N 127.198 127.198 126.991 0.207 RESID 52 (E): HA 4.735 4.735 4.675 0.060 RESID 52 (E): C 175.139 175.139 174.735 0.404 RESID 52 (E): CA 53.902 53.902 54.236 -0.334 RESID 52 (E): CB 32.655 32.655 33.567 -0.912 RESID 52 (E): H 9.129 9.129 9.027 0.102 RESID 53 (E): N 123.170 123.170 121.935 1.235 RESID 53 (E): HA 4.328 4.328 4.572 -0.244 RESID 53 (E): C 176.524 176.524 176.079 0.445 RESID 53 (E): CA 56.380 56.380 55.663 0.717 RESID 53 (E): CB 29.500 29.500 30.147 -0.647 RESID 53 (E): H 8.726 8.726 8.672 0.054 RESID 54 (G): N 112.491 112.491 111.988 0.503 RESID 54 (G): C 174.781 174.781 173.745 1.036 RESID 54 (G): CA 44.306 44.306 44.361 -0.055 RESID 54 (G): H 7.941 7.941 8.118 -0.177 RESID 55 (Q): N 122.070 122.070 121.456 0.614 RESID 55 (Q): HA 4.412 4.412 4.142 0.270 RESID 55 (Q): C 175.828 175.828 176.617 -0.789 RESID 55 (Q): CA 56.220 56.220 57.197 -0.977 RESID 55 (Q): CB 30.320 30.320 27.834 2.486 RESID 55 (Q): H 8.370 8.370 8.473 -0.103 RESID 56 (R): N 116.689 116.689 122.178 -5.489 RESID 56 (R): HA 4.328 4.328 3.955 0.373 RESID 56 (R): C 175.537 175.537 175.124 0.413 RESID 56 (R): CA 55.414 55.414 57.525 -2.111 RESID 56 (R): CB 29.717 29.717 29.429 0.288 RESID 56 (R): H 8.518 8.518 8.533 -0.015 RESID 57 (G): N 108.606 108.606 108.135 0.471 RESID 57 (G): C 171.735 171.735 171.936 -0.201 RESID 57 (G): CA 44.524 44.524 43.279 1.245 RESID 57 (G): H 7.475 7.475 7.736 -0.261 RESID 58 (P): HA 4.777 4.777 4.739 0.038 RESID 58 (P): C 176.667 176.667 175.655 1.012 RESID 58 (P): CA 63.276 63.276 62.666 0.610 RESID 58 (P): CB 32.565 32.565 32.047 0.518 RESID 59 (Q): N 121.103 121.103 122.797 -1.694 RESID 59 (Q): HA 5.293 5.293 5.347 -0.054 RESID 59 (Q): C 173.637 173.637 174.052 -0.415 RESID 59 (Q): CA 53.776 53.776 53.321 0.455 RESID 59 (Q): CB 32.282 32.282 33.099 -0.817 RESID 59 (Q): H 9.155 9.155 9.029 0.126 RESID 60 (A): N 123.710 123.710 124.869 -1.159 RESID 60 (A): HA 4.925 4.925 5.006 -0.081 RESID 60 (A): C 176.239 176.239 174.847 1.392 RESID 60 (A): CA 51.002 51.002 50.017 0.985 RESID 60 (A): CB 20.531 20.531 21.768 -1.237 RESID 60 (A): H 8.811 8.811 8.058 0.753 RESID 61 (A): N 123.711 123.711 123.429 0.282 RESID 61 (A): HA 4.693 4.693 4.880 -0.187 RESID 61 (A): C 175.918 175.918 175.649 0.269 RESID 61 (A): CA 50.312 50.312 50.701 -0.389 RESID 61 (A): CB 23.027 23.027 22.993 0.034 RESID 61 (A): H 9.201 9.201 8.910 0.291 RESID 62 (N): N 118.664 118.664 116.161 2.503 RESID 62 (N): HA 4.247 4.247 4.432 -0.185 RESID 62 (N): C 173.741 173.741 174.089 -0.348 RESID 62 (N): CA 53.826 53.826 54.284 -0.458 RESID 62 (N): CB 37.320 37.320 36.833 0.487 RESID 62 (N): H 9.337 9.337 9.014 0.323 RESID 63 (V): N 117.105 117.105 121.716 -4.611 RESID 63 (V): HA 4.456 4.456 4.110 0.346 RESID 63 (V): C 175.457 175.457 175.167 0.290 RESID 63 (V): CA 62.869 62.869 61.499 1.370 RESID 63 (V): CB 31.536 31.536 32.375 -0.839 RESID 63 (V): H 8.090 8.090 8.054 0.036 RESID 64 (Q): N 126.653 126.653 128.895 -2.242 RESID 64 (Q): HA 4.790 4.790 4.561 0.229 RESID 64 (Q): C 175.304 175.304 174.257 1.047 RESID 64 (Q): CA 53.742 53.742 54.439 -0.697 RESID 64 (Q): CB 32.370 32.370 31.885 0.485 RESID 64 (Q): H 9.052 9.052 8.894 0.158 RESID 65 (K): N 122.351 122.351 127.631 -5.280 RESID 65 (K): HA 4.273 4.273 4.236 0.037 RESID 65 (K): C 175.514 175.514 175.793 -0.279 RESID 65 (K): CA 57.989 57.989 56.341 1.648 RESID 65 (K): CB 32.708 32.708 32.785 -0.077 RESID 65 (K): H 8.628 8.628 8.732 -0.104 N HA C CA CB H RESID 3 (Q): -6.950 0.325 0.747 -1.621 1.700 -0.450 RESID 4 (G): -5.331 ----- -0.364 1.849 ----- -0.551 RESID 5 (T): -3.684 0.175 -0.232 -1.752 0.576 -0.263 RESID 6 (V): -2.816 -0.303 0.121 0.471 0.395 0.031 RESID 7 (K): 5.170 -0.283 -0.007 0.536 0.080 0.841 RESID 8 (W): -7.470 -0.173 0.444 -1.193 -0.733 -0.451 RESID 9 (F): -2.912 -0.314 -2.309 2.881 2.233 1.079 RESID 10 (N): 3.047 0.050 -1.241 -1.311 2.006 -0.666 RESID 11 (A): 2.870 -0.185 0.448 0.545 -0.031 1.049 RESID 12 (E): -0.053 -0.134 0.517 0.352 -0.339 -0.465 RESID 13 (K): 0.126 -0.297 0.943 0.311 -0.046 -0.161 RESID 14 (G): -0.540 ----- -0.679 1.147 ----- 0.240 RESID 15 (F): -5.847 0.009 -2.188 -1.412 -0.834 -1.093 RESID 16 (G): 0.729 ----- -1.023 0.202 ----- -0.006 RESID 17 (F): -3.697 -0.295 -0.163 0.594 3.014 -1.027 RESID 18 (I): 1.744 -0.520 0.189 -0.173 -1.311 0.447 RESID 19 (E): 2.228 0.250 0.036 -0.176 -0.258 0.287 RESID 20 (R): 0.464 -0.522 -0.073 0.294 0.752 1.240 RESID 21 (E): 1.372 -0.151 -0.448 0.368 -0.294 0.483 RESID 22 (N): -1.396 -0.050 0.121 0.199 -0.911 -0.055 RESID 23 (G): -0.027 ----- 1.582 -0.288 ----- 0.157 RESID 24 (D): 1.120 -0.221 0.686 1.395 -2.121 0.256 RESID 25 (D): -0.264 0.885 1.334 -0.567 2.190 -0.713 RESID 26 (V): 0.493 0.243 -0.888 -0.157 1.943 1.014 RESID 27 (F): 3.736 -1.057 -2.141 0.985 1.008 -0.319 RESID 28 (V): 2.153 0.215 -3.339 -1.502 -0.512 -0.593 RESID 29 (H): 6.394 -0.161 1.509 1.616 1.327 0.801 RESID 30 (F): 4.338 -0.353 -1.266 -0.744 -1.328 -0.950 RESID 31 (S): 1.772 -0.470 -0.186 -1.028 -0.331 -1.005 RESID 32 (A): 0.912 -0.122 1.279 -0.423 1.112 0.024 RESID 33 (I): -0.137 -0.025 -0.236 0.682 -0.639 0.267 RESID 34 (Q): -0.388 -0.036 0.810 0.235 0.162 0.717 RESID 35 (G): 1.746 ----- -0.304 0.076 ----- 0.102 RESID 36 (D): -1.694 0.130 0.216 -1.760 0.904 0.018 RESID 37 (G): -4.560 ----- 0.584 -0.334 ----- -0.417 RESID 38 (F): -1.407 -0.373 1.816 1.081 -1.970 0.008 RESID 39 (K): 2.909 -0.015 -1.171 0.171 0.087 0.140 RESID 40 (S): -1.519 -0.329 -0.932 -0.627 -0.147 0.476 RESID 41 (L): -6.058 0.074 -1.283 -1.017 1.810 -1.975 RESID 42 (D): -3.223 -0.018 0.096 -0.892 -0.278 -0.371 RESID 43 (E): -2.235 -0.638 -0.358 1.316 0.500 -0.210 RESID 44 (G): 0.297 ----- -0.111 -0.127 ----- -0.075 RESID 45 (Q): 1.320 -0.391 1.133 1.035 0.189 -0.018 RESID 46 (A): 6.088 -0.475 1.704 2.014 -1.804 0.449 RESID 47 (V): -0.868 0.778 0.963 -1.175 1.714 -0.300 RESID 48 (T): -4.786 0.806 0.808 -3.498 1.607 0.543 RESID 49 (F): -10.680 -0.540 -1.537 1.821 -4.272 -1.148 RESID 50 (D): -7.610 0.110 1.552 -0.091 1.801 -0.113 RESID 51 (V): -4.678 0.442 0.281 1.693 -0.073 0.428 RESID 52 (E): 0.207 0.060 0.404 -0.334 -0.912 0.102 RESID 53 (E): 1.235 -0.244 0.445 0.717 -0.647 0.054 RESID 54 (G): 0.503 ----- 1.036 -0.055 ----- -0.177 RESID 55 (Q): 0.614 0.270 -0.789 -0.977 2.486 -0.103 RESID 56 (R): -5.489 0.373 0.413 -2.111 0.288 -0.015 RESID 57 (G): 0.471 ----- -0.201 1.245 ----- -0.261 RESID 58 (P): ----- 0.038 1.012 0.610 0.518 ----- RESID 59 (Q): -1.694 -0.054 -0.415 0.455 -0.817 0.126 RESID 60 (A): -1.159 -0.081 1.392 0.985 -1.237 0.753 RESID 61 (A): 0.282 -0.187 0.269 -0.389 0.034 0.291 RESID 62 (N): 2.503 -0.185 -0.348 -0.458 0.487 0.323 RESID 63 (V): -4.611 0.346 0.290 1.370 -0.839 0.036 RESID 64 (Q): -2.242 0.229 1.047 -0.697 0.485 0.158 RESID 65 (K): -5.280 0.037 -0.279 1.648 -0.077 -0.104 DATA CS_STAT_INFO N RMS: 3.585 ppm Count: 62 Average Difference: 0.878 +/- 3.504 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 73 Average Difference: 0.022 +/- 0.354 ppm DATA CS_STAT_INFO C RMS: 1.037 ppm Count: 64 Average Difference: -0.035 +/- 1.045 ppm DATA CS_STAT_INFO CA RMS: 1.155 ppm Count: 63 Average Difference: -0.064 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 1.637 ppm Count: 55 Average Difference: -0.026 +/- 1.652 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 62 Average Difference: 0.018 +/- 0.594 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.767 -0.383 RESID 2 (E): C 174.000 174.000 174.430 -0.430 RESID 2 (E): CB 26.750 26.750 34.095 -7.345 RESID 3 (Q): N 116.986 116.986 123.290 -6.304 RESID 3 (Q): HA 5.164 5.164 4.897 0.267 RESID 3 (Q): C 175.957 175.957 175.347 0.610 RESID 3 (Q): CA 54.114 54.114 54.801 -0.687 RESID 3 (Q): CB 31.857 31.857 29.658 2.199 RESID 3 (Q): H 8.207 8.207 8.669 -0.462 RESID 4 (G): N 108.379 108.379 114.347 -5.968 RESID 4 (G): C 172.211 172.211 172.501 -0.290 RESID 4 (G): CA 45.669 45.669 44.728 0.941 RESID 4 (G): H 8.672 8.672 8.947 -0.275 RESID 5 (T): N 114.215 114.215 116.853 -2.638 RESID 5 (T): HA 5.236 5.236 5.289 -0.053 RESID 5 (T): C 174.086 174.086 174.420 -0.334 RESID 5 (T): CA 59.981 59.981 61.431 -1.450 RESID 5 (T): CB 71.675 71.675 71.059 0.616 RESID 5 (T): H 8.544 8.544 7.955 0.589 RESID 6 (V): N 125.567 125.567 127.249 -1.682 RESID 6 (V): HA 3.553 3.553 3.856 -0.303 RESID 6 (V): C 175.510 175.510 175.940 -0.430 RESID 6 (V): CA 64.827 64.827 63.378 1.449 RESID 6 (V): CB 31.691 31.691 31.181 0.510 RESID 6 (V): H 8.859 8.859 8.610 0.249 RESID 7 (K): N 135.119 135.119 129.758 5.361 RESID 7 (K): HA 4.285 4.285 4.289 -0.004 RESID 7 (K): C 176.029 176.029 176.207 -0.178 RESID 7 (K): CA 58.549 58.549 58.987 -0.438 RESID 7 (K): CB 34.865 34.865 34.103 0.762 RESID 7 (K): H 9.279 9.279 8.881 0.398 RESID 8 (W): N 111.492 111.492 118.931 -7.439 RESID 8 (W): HA 4.615 4.615 4.790 -0.175 RESID 8 (W): C 173.607 173.607 173.652 -0.045 RESID 8 (W): CA 56.060 56.060 57.504 -1.444 RESID 8 (W): CB 31.013 31.013 31.044 -0.031 RESID 8 (W): H 7.437 7.437 7.903 -0.466 RESID 9 (F): N 120.978 120.978 122.971 -1.993 RESID 9 (F): HA 4.232 4.232 5.235 -1.003 RESID 9 (F): C 172.478 172.478 174.336 -1.858 RESID 9 (F): CA 59.188 59.188 54.108 5.080 RESID 9 (F): CB 42.218 42.218 38.412 3.806 RESID 9 (F): H 9.254 9.254 8.466 0.788 RESID 10 (N): N 127.135 127.135 123.254 3.881 RESID 10 (N): HA 4.813 4.813 2.843 1.970 RESID 10 (N): C 174.155 174.155 176.197 -2.042 RESID 10 (N): CA 51.532 51.532 53.112 -1.581 RESID 10 (N): CB 39.340 39.340 37.370 1.970 RESID 10 (N): H 8.220 8.220 8.520 -0.300 RESID 11 (A): N 128.688 128.688 127.003 1.685 RESID 11 (A): HA 4.059 4.059 3.955 0.104 RESID 11 (A): C 178.815 178.815 178.434 0.381 RESID 11 (A): CA 54.572 54.572 54.342 0.230 RESID 11 (A): CB 18.704 18.704 18.218 0.486 RESID 11 (A): H 9.043 9.043 7.802 1.241 RESID 12 (E): N 117.999 117.999 118.015 -0.016 RESID 12 (E): HA 4.033 4.033 4.140 -0.107 RESID 12 (E): C 178.348 178.348 177.671 0.677 RESID 12 (E): CA 59.047 59.047 58.061 0.986 RESID 12 (E): CB 29.281 29.281 29.406 -0.125 RESID 12 (E): H 8.121 8.121 8.520 -0.399 RESID 13 (K): N 116.143 116.143 115.328 0.815 RESID 13 (K): HA 4.236 4.236 4.536 -0.300 RESID 13 (K): C 177.411 177.411 176.560 0.851 RESID 13 (K): CA 56.407 56.407 55.974 0.434 RESID 13 (K): CB 33.883 33.883 34.541 -0.658 RESID 13 (K): H 7.562 7.562 8.118 -0.556 RESID 14 (G): N 107.674 107.674 109.553 -1.879 RESID 14 (G): C 172.411 172.411 172.982 -0.571 RESID 14 (G): CA 46.460 46.460 45.425 1.036 RESID 14 (G): H 8.178 8.178 7.965 0.213 RESID 15 (F): N 112.634 112.634 118.796 -6.162 RESID 15 (F): HA 5.044 5.044 4.708 0.336 RESID 15 (F): C 171.846 171.846 174.587 -2.741 RESID 15 (F): CA 55.320 55.320 57.204 -1.884 RESID 15 (F): CB 41.882 41.882 42.078 -0.196 RESID 15 (F): H 6.655 6.655 7.685 -1.030 RESID 16 (G): N 105.546 105.546 109.782 -4.236 RESID 16 (G): C 170.465 170.465 172.524 -2.059 RESID 16 (G): CA 45.210 45.210 43.790 1.420 RESID 16 (G): H 8.018 8.018 8.703 -0.685 RESID 17 (F): N 114.706 114.706 121.787 -7.081 RESID 17 (F): HA 5.169 5.169 5.589 -0.420 RESID 17 (F): C 174.567 174.567 175.105 -0.538 RESID 17 (F): CA 56.740 56.740 56.444 0.296 RESID 17 (F): CB 45.922 45.922 43.464 2.458 RESID 17 (F): H 7.746 7.746 9.041 -1.295 RESID 18 (I): N 122.670 122.670 121.467 1.203 RESID 18 (I): HA 4.135 4.135 4.483 -0.348 RESID 18 (I): C 174.418 174.418 174.545 -0.127 RESID 18 (I): CA 59.917 59.917 60.188 -0.271 RESID 18 (I): CB 41.519 41.519 40.823 0.696 RESID 18 (I): H 9.414 9.414 8.570 0.844 RESID 19 (E): N 126.801 126.801 125.495 1.306 RESID 19 (E): HA 4.930 4.930 4.610 0.320 RESID 19 (E): C 175.136 175.136 175.106 0.030 RESID 19 (E): CA 55.031 55.031 55.607 -0.576 RESID 19 (E): CB 32.398 32.398 31.694 0.704 RESID 19 (E): H 9.271 9.271 8.848 0.423 RESID 20 (R): N 123.599 123.599 124.921 -1.322 RESID 20 (R): HA 4.169 4.169 4.789 -0.620 RESID 20 (R): C 176.313 176.313 177.697 -1.384 RESID 20 (R): CA 55.071 55.071 53.643 1.428 RESID 20 (R): CB 33.049 33.049 33.276 -0.227 RESID 20 (R): H 9.427 9.427 8.856 0.571 RESID 21 (E): N 121.362 121.362 121.433 -0.071 RESID 21 (E): HA 4.123 4.123 4.153 -0.030 RESID 21 (E): C 177.242 177.242 177.181 0.061 RESID 21 (E): CA 58.758 58.758 58.927 -0.169 RESID 21 (E): CB 29.867 29.867 29.551 0.316 RESID 21 (E): H 9.065 9.065 9.045 0.020 RESID 22 (N): N 115.125 115.125 115.338 -0.213 RESID 22 (N): HA 4.757 4.757 4.883 -0.126 RESID 22 (N): C 174.890 174.890 174.707 0.183 RESID 22 (N): CA 53.260 53.260 52.809 0.451 RESID 22 (N): CB 39.030 39.030 38.526 0.504 RESID 22 (N): H 8.280 8.280 8.188 0.092 RESID 23 (G): N 107.628 107.628 108.027 -0.399 RESID 23 (G): C 173.040 173.040 171.899 1.141 RESID 23 (G): CA 44.629 44.629 44.722 -0.093 RESID 23 (G): H 7.875 7.875 7.450 0.425 RESID 24 (D): N 119.673 119.673 119.059 0.614 RESID 24 (D): HA 4.626 4.626 5.041 -0.415 RESID 24 (D): C 175.861 175.861 174.780 1.081 RESID 24 (D): CA 54.066 54.066 52.727 1.339 RESID 24 (D): CB 41.687 41.687 41.337 0.350 RESID 24 (D): H 8.388 8.388 8.492 -0.104 RESID 25 (D): N 120.475 120.475 117.223 3.252 RESID 25 (D): HA 5.033 5.033 4.603 0.430 RESID 25 (D): C 176.182 176.182 175.303 0.879 RESID 25 (D): CA 54.860 54.860 53.458 1.402 RESID 25 (D): CB 42.299 42.299 40.430 1.869 RESID 25 (D): H 8.615 8.615 7.924 0.691 RESID 26 (V): N 120.104 120.104 120.868 -0.764 RESID 26 (V): HA 4.342 4.342 4.222 0.120 RESID 26 (V): C 174.564 174.564 175.082 -0.518 RESID 26 (V): CA 60.578 60.578 62.559 -1.981 RESID 26 (V): CB 34.855 34.855 31.787 3.068 RESID 26 (V): H 9.290 9.290 7.638 1.652 RESID 27 (F): N 130.351 130.351 128.637 1.714 RESID 27 (F): HA 3.737 3.737 4.330 -0.593 RESID 27 (F): C 172.750 172.750 175.426 -2.676 RESID 27 (F): CA 58.906 58.906 57.862 1.044 RESID 27 (F): CB 40.230 40.230 38.768 1.462 RESID 27 (F): H 8.356 8.356 9.335 -0.979 RESID 28 (V): N 124.583 124.583 125.096 -0.513 RESID 28 (V): HA 4.406 4.406 4.005 0.401 RESID 28 (V): C 170.415 170.415 175.154 -4.739 RESID 28 (V): CA 57.733 57.733 61.914 -4.181 RESID 28 (V): CB 34.375 34.375 31.543 2.832 RESID 28 (V): H 7.738 7.738 8.727 -0.989 RESID 29 (H): N 127.671 127.671 124.996 2.675 RESID 29 (H): HA 4.762 4.762 5.111 -0.349 RESID 29 (H): C 177.292 177.292 175.676 1.616 RESID 29 (H): CA 55.860 55.860 53.860 2.000 RESID 29 (H): CB 33.550 33.550 31.872 1.678 RESID 29 (H): H 8.644 8.644 7.496 1.148 RESID 30 (F): N 123.263 123.263 120.824 2.439 RESID 30 (F): HA 4.031 4.031 4.566 -0.535 RESID 30 (F): C 176.013 176.013 176.037 -0.024 RESID 30 (F): CA 59.970 59.970 58.467 1.503 RESID 30 (F): CB 37.320 37.320 37.913 -0.592 RESID 30 (F): H 8.293 8.293 8.614 -0.321 RESID 31 (S): N 117.100 117.100 115.048 2.052 RESID 31 (S): HA 3.864 3.864 4.396 -0.532 RESID 31 (S): C 175.135 175.135 174.685 0.450 RESID 31 (S): CA 59.831 59.831 58.973 0.858 RESID 31 (S): CB 62.609 62.609 62.736 -0.127 RESID 31 (S): H 7.604 7.604 8.001 -0.397 RESID 32 (A): N 124.110 124.110 123.697 0.413 RESID 32 (A): HA 4.473 4.473 4.673 -0.200 RESID 32 (A): C 177.521 177.521 175.207 2.314 RESID 32 (A): CA 52.214 52.214 51.248 0.966 RESID 32 (A): CB 20.954 20.954 20.349 0.606 RESID 32 (A): H 8.034 8.034 7.897 0.137 RESID 33 (I): N 119.895 119.895 120.341 -0.446 RESID 33 (I): HA 3.870 3.870 4.176 -0.306 RESID 33 (I): C 175.648 175.648 174.295 1.353 RESID 33 (I): CA 62.335 62.335 60.600 1.735 RESID 33 (I): CB 37.897 37.897 39.145 -1.248 RESID 33 (I): H 7.420 7.420 7.304 0.116 RESID 34 (Q): N 127.419 127.419 127.684 -0.265 RESID 34 (Q): HA 4.329 4.329 4.552 -0.223 RESID 34 (Q): C 176.188 176.188 174.258 1.930 RESID 34 (Q): CA 55.470 55.470 54.852 0.618 RESID 34 (Q): CB 29.679 29.679 30.864 -1.185 RESID 34 (Q): H 8.756 8.756 8.072 0.684 RESID 35 (G): N 110.056 110.056 110.330 -0.274 RESID 35 (G): C 173.464 173.464 173.415 0.049 RESID 35 (G): CA 44.582 44.582 44.531 0.051 RESID 35 (G): H 8.413 8.413 8.203 0.210 RESID 36 (D): N 119.951 119.951 119.892 0.059 RESID 36 (D): HA 4.760 4.760 4.545 0.215 RESID 36 (D): C 176.683 176.683 176.951 -0.268 RESID 36 (D): CA 53.892 53.892 55.092 -1.200 RESID 36 (D): CB 41.969 41.969 41.646 0.323 RESID 36 (D): H 8.318 8.318 8.432 -0.114 RESID 37 (G): N 108.637 108.637 106.580 2.057 RESID 37 (G): C 173.823 173.823 173.201 0.622 RESID 37 (G): CA 44.777 44.777 44.813 -0.036 RESID 37 (G): H 8.328 8.328 8.250 0.078 RESID 38 (F): N 120.574 120.574 118.859 1.715 RESID 38 (F): HA 4.437 4.437 4.916 -0.479 RESID 38 (F): C 176.130 176.130 174.776 1.354 RESID 38 (F): CA 57.899 57.899 56.813 1.086 RESID 38 (F): CB 38.978 38.978 42.294 -3.316 RESID 38 (F): H 8.159 8.159 7.497 0.662 RESID 39 (K): N 125.210 125.210 119.738 5.472 RESID 39 (K): HA 4.219 4.219 4.558 -0.339 RESID 39 (K): C 174.139 174.139 175.417 -1.278 RESID 39 (K): CA 55.616 55.616 55.710 -0.094 RESID 39 (K): CB 32.390 32.390 32.721 -0.331 RESID 39 (K): H 8.281 8.281 8.664 -0.383 RESID 40 (S): N 113.646 113.646 115.115 -1.469 RESID 40 (S): HA 3.924 3.924 4.315 -0.391 RESID 40 (S): C 171.892 171.892 173.378 -1.486 RESID 40 (S): CA 56.418 56.418 56.789 -0.371 RESID 40 (S): CB 64.238 64.238 65.260 -1.022 RESID 40 (S): H 7.550 7.550 7.751 -0.201 RESID 41 (L): N 119.035 119.035 122.120 -3.085 RESID 41 (L): HA 4.387 4.387 4.420 -0.033 RESID 41 (L): C 174.127 174.127 175.580 -1.453 RESID 41 (L): CA 52.783 52.783 53.656 -0.873 RESID 41 (L): CB 45.968 45.968 44.292 1.676 RESID 41 (L): H 5.975 5.975 7.640 -1.665 RESID 42 (D): N 119.827 119.827 122.391 -2.564 RESID 42 (D): HA 4.833 4.833 4.757 0.076 RESID 42 (D): C 175.645 175.645 175.859 -0.214 RESID 42 (D): CA 52.608 52.608 54.216 -1.608 RESID 42 (D): CB 42.801 42.801 42.159 0.642 RESID 42 (D): H 8.264 8.264 8.530 -0.266 RESID 43 (E): N 120.722 120.722 124.125 -3.403 RESID 43 (E): HA 3.546 3.546 4.350 -0.804 RESID 43 (E): C 177.348 177.348 177.463 -0.115 RESID 43 (E): CA 58.276 58.276 56.854 1.422 RESID 43 (E): CB 29.379 29.379 28.319 1.060 RESID 43 (E): H 8.676 8.676 8.935 -0.259 RESID 44 (G): N 113.780 113.780 114.577 -0.797 RESID 44 (G): C 173.863 173.863 173.956 -0.093 RESID 44 (G): CA 44.865 44.865 44.825 0.040 RESID 44 (G): H 9.052 9.052 8.982 0.070 RESID 45 (Q): N 120.501 120.501 119.239 1.262 RESID 45 (Q): HA 4.161 4.161 4.432 -0.271 RESID 45 (Q): C 175.485 175.485 174.567 0.918 RESID 45 (Q): CA 55.902 55.902 55.150 0.752 RESID 45 (Q): CB 30.492 30.492 29.831 0.661 RESID 45 (Q): H 7.693 7.693 7.715 -0.022 RESID 46 (A): N 130.602 130.602 125.843 4.759 RESID 46 (A): HA 4.979 4.979 5.356 -0.377 RESID 46 (A): C 178.200 178.200 176.820 1.380 RESID 46 (A): CA 52.299 52.299 50.797 1.502 RESID 46 (A): CB 18.947 18.947 19.724 -0.776 RESID 46 (A): H 8.924 8.924 8.506 0.418 RESID 47 (V): N 115.106 115.106 118.178 -3.072 RESID 47 (V): HA 5.420 5.420 4.708 0.712 RESID 47 (V): C 175.545 175.545 174.548 0.997 RESID 47 (V): CA 58.798 58.798 60.105 -1.307 RESID 47 (V): CB 37.068 37.068 35.417 1.651 RESID 47 (V): H 8.705 8.705 9.041 -0.336 RESID 48 (T): N 112.990 112.990 116.914 -3.924 RESID 48 (T): HA 5.432 5.432 5.412 0.020 RESID 48 (T): C 173.871 173.871 173.596 0.275 RESID 48 (T): CA 59.986 59.986 61.808 -1.822 RESID 48 (T): CB 71.181 71.181 70.373 0.809 RESID 48 (T): H 9.050 9.050 8.727 0.323 RESID 49 (F): N 115.845 115.845 124.571 -8.726 RESID 49 (F): HA 5.027 5.027 5.355 -0.328 RESID 49 (F): C 171.959 171.959 174.159 -2.200 RESID 49 (F): CA 56.433 56.433 56.670 -0.237 RESID 49 (F): CB 39.766 39.766 43.747 -3.981 RESID 49 (F): H 8.148 8.148 9.349 -1.201 RESID 50 (D): N 118.155 118.155 124.050 -5.895 RESID 50 (D): HA 5.211 5.211 4.853 0.358 RESID 50 (D): C 175.646 175.646 174.864 0.782 RESID 50 (D): CA 52.596 52.596 53.347 -0.751 RESID 50 (D): CB 43.925 43.925 41.943 1.982 RESID 50 (D): H 8.865 8.865 8.847 0.018 RESID 51 (V): N 120.517 120.517 126.867 -6.350 RESID 51 (V): HA 4.779 4.779 4.577 0.202 RESID 51 (V): C 175.099 175.099 175.292 -0.193 RESID 51 (V): CA 61.697 61.697 61.605 0.092 RESID 51 (V): CB 33.946 33.946 33.677 0.269 RESID 51 (V): H 8.723 8.723 8.242 0.481 RESID 52 (E): N 127.198 127.198 129.208 -2.010 RESID 52 (E): HA 4.735 4.735 4.750 -0.016 RESID 52 (E): C 175.139 175.139 175.142 -0.003 RESID 52 (E): CA 53.902 53.902 54.422 -0.520 RESID 52 (E): CB 32.655 32.655 33.117 -0.462 RESID 52 (E): H 9.129 9.129 9.189 -0.060 RESID 53 (E): N 123.170 123.170 123.012 0.158 RESID 53 (E): HA 4.328 4.328 4.497 -0.169 RESID 53 (E): C 176.524 176.524 176.361 0.163 RESID 53 (E): CA 56.380 56.380 55.709 0.671 RESID 53 (E): CB 29.500 29.500 30.127 -0.627 RESID 53 (E): H 8.726 8.726 8.785 -0.059 RESID 54 (G): N 112.491 112.491 111.635 0.856 RESID 54 (G): C 174.781 174.781 174.507 0.274 RESID 54 (G): CA 44.306 44.306 44.267 0.039 RESID 54 (G): H 7.941 7.941 8.257 -0.316 RESID 55 (Q): N 122.070 122.070 118.448 3.622 RESID 55 (Q): HA 4.412 4.412 4.197 0.215 RESID 55 (Q): C 175.828 175.828 177.332 -1.504 RESID 55 (Q): CA 56.220 56.220 57.573 -1.353 RESID 55 (Q): CB 30.320 30.320 28.646 1.674 RESID 55 (Q): H 8.370 8.370 8.610 -0.240 RESID 56 (R): N 116.689 116.689 117.531 -0.842 RESID 56 (R): HA 4.328 4.328 4.486 -0.158 RESID 56 (R): C 175.537 175.537 175.882 -0.345 RESID 56 (R): CA 55.414 55.414 55.831 -0.417 RESID 56 (R): CB 29.717 29.717 31.297 -1.580 RESID 56 (R): H 8.518 8.518 8.210 0.308 RESID 57 (G): N 108.606 108.606 107.220 1.386 RESID 57 (G): C 171.735 171.735 172.007 -0.272 RESID 57 (G): CA 44.524 44.524 45.029 -0.505 RESID 57 (G): H 7.475 7.475 7.654 -0.179 RESID 58 (P): HA 4.777 4.777 4.914 -0.137 RESID 58 (P): C 176.667 176.667 175.763 0.904 RESID 58 (P): CA 63.276 63.276 62.795 0.481 RESID 58 (P): CB 32.565 32.565 31.522 1.043 RESID 59 (Q): N 121.103 121.103 123.922 -2.819 RESID 59 (Q): HA 5.293 5.293 5.151 0.142 RESID 59 (Q): C 173.637 173.637 174.636 -0.999 RESID 59 (Q): CA 53.776 53.776 53.420 0.356 RESID 59 (Q): CB 32.282 32.282 31.630 0.652 RESID 59 (Q): H 9.155 9.155 9.113 0.042 RESID 60 (A): N 123.710 123.710 126.103 -2.393 RESID 60 (A): HA 4.925 4.925 4.647 0.278 RESID 60 (A): C 176.239 176.239 175.273 0.966 RESID 60 (A): CA 51.002 51.002 50.638 0.364 RESID 60 (A): CB 20.531 20.531 20.189 0.342 RESID 60 (A): H 8.811 8.811 8.910 -0.099 RESID 61 (A): N 123.711 123.711 125.650 -1.939 RESID 61 (A): HA 4.693 4.693 4.854 -0.161 RESID 61 (A): C 175.918 175.918 175.624 0.294 RESID 61 (A): CA 50.312 50.312 49.867 0.445 RESID 61 (A): CB 23.027 23.027 22.832 0.195 RESID 61 (A): H 9.201 9.201 8.701 0.500 RESID 62 (N): N 118.664 118.664 115.854 2.810 RESID 62 (N): HA 4.247 4.247 4.291 -0.044 RESID 62 (N): C 173.741 173.741 174.002 -0.261 RESID 62 (N): CA 53.826 53.826 54.014 -0.188 RESID 62 (N): CB 37.320 37.320 37.160 0.160 RESID 62 (N): H 9.337 9.337 8.795 0.542 RESID 63 (V): N 117.105 117.105 121.594 -4.489 RESID 63 (V): HA 4.456 4.456 3.222 1.234 RESID 63 (V): C 175.457 175.457 175.295 0.162 RESID 63 (V): CA 62.869 62.869 63.156 -0.287 RESID 63 (V): CB 31.536 31.536 31.448 0.088 RESID 63 (V): H 8.090 8.090 7.743 0.347 RESID 64 (Q): N 126.653 126.653 128.586 -1.933 RESID 64 (Q): HA 4.790 4.790 4.523 0.267 RESID 64 (Q): C 175.304 175.304 174.083 1.221 RESID 64 (Q): CA 53.742 53.742 53.949 -0.207 RESID 64 (Q): CB 32.370 32.370 32.569 -0.199 RESID 64 (Q): H 9.052 9.052 8.663 0.389 RESID 65 (K): N 122.351 122.351 126.870 -4.519 RESID 65 (K): HA 4.273 4.273 4.233 0.040 RESID 65 (K): C 175.514 175.514 175.159 0.355 RESID 65 (K): CA 57.989 57.989 55.662 2.327 RESID 65 (K): CB 32.708 32.708 32.640 0.068 RESID 65 (K): H 8.628 8.628 8.619 0.009 N HA C CA CB H RESID 3 (Q): -6.304 0.267 0.610 -0.687 2.199 -0.462 RESID 4 (G): -5.968 ----- -0.290 0.941 ----- -0.275 RESID 5 (T): -2.638 -0.053 -0.334 -1.450 0.616 0.589 RESID 6 (V): -1.682 -0.303 -0.430 1.449 0.510 0.249 RESID 7 (K): 5.361 -0.004 -0.178 -0.438 0.762 0.398 RESID 8 (W): -7.439 -0.175 -0.045 -1.444 -0.031 -0.466 RESID 9 (F): -1.993 -1.003 -1.858 5.080 3.806 0.788 RESID 10 (N): 3.881 1.970 -2.042 -1.581 1.970 -0.300 RESID 11 (A): 1.685 0.104 0.381 0.230 0.486 1.241 RESID 12 (E): -0.016 -0.107 0.677 0.986 -0.125 -0.399 RESID 13 (K): 0.815 -0.300 0.851 0.434 -0.658 -0.556 RESID 14 (G): -1.879 ----- -0.571 1.036 ----- 0.213 RESID 15 (F): -6.162 0.336 -2.741 -1.884 -0.196 -1.030 RESID 16 (G): -4.236 ----- -2.059 1.420 ----- -0.685 RESID 17 (F): -7.081 -0.420 -0.538 0.296 2.458 -1.295 RESID 18 (I): 1.203 -0.348 -0.127 -0.271 0.696 0.844 RESID 19 (E): 1.306 0.320 0.030 -0.576 0.704 0.423 RESID 20 (R): -1.322 -0.620 -1.384 1.428 -0.227 0.571 RESID 21 (E): -0.071 -0.030 0.061 -0.169 0.316 0.020 RESID 22 (N): -0.213 -0.126 0.183 0.451 0.504 0.092 RESID 23 (G): -0.399 ----- 1.141 -0.093 ----- 0.425 RESID 24 (D): 0.614 -0.415 1.081 1.339 0.350 -0.104 RESID 25 (D): 3.252 0.430 0.879 1.402 1.869 0.691 RESID 26 (V): -0.764 0.120 -0.518 -1.981 3.068 1.652 RESID 27 (F): 1.714 -0.593 -2.676 1.044 1.462 -0.979 RESID 28 (V): -0.513 0.401 -4.739 -4.181 2.832 -0.989 RESID 29 (H): 2.675 -0.349 1.616 2.000 1.678 1.148 RESID 30 (F): 2.439 -0.535 -0.024 1.503 -0.592 -0.321 RESID 31 (S): 2.052 -0.532 0.450 0.858 -0.127 -0.397 RESID 32 (A): 0.413 -0.200 2.314 0.966 0.606 0.137 RESID 33 (I): -0.446 -0.306 1.353 1.735 -1.248 0.116 RESID 34 (Q): -0.265 -0.223 1.930 0.618 -1.185 0.684 RESID 35 (G): -0.274 ----- 0.049 0.051 ----- 0.210 RESID 36 (D): 0.059 0.215 -0.268 -1.200 0.323 -0.114 RESID 37 (G): 2.057 ----- 0.622 -0.036 ----- 0.078 RESID 38 (F): 1.715 -0.479 1.354 1.086 -3.316 0.662 RESID 39 (K): 5.472 -0.339 -1.278 -0.094 -0.331 -0.383 RESID 40 (S): -1.469 -0.391 -1.486 -0.371 -1.022 -0.201 RESID 41 (L): -3.085 -0.033 -1.453 -0.873 1.676 -1.665 RESID 42 (D): -2.564 0.076 -0.214 -1.608 0.642 -0.266 RESID 43 (E): -3.403 -0.804 -0.115 1.422 1.060 -0.259 RESID 44 (G): -0.797 ----- -0.093 0.040 ----- 0.070 RESID 45 (Q): 1.262 -0.271 0.918 0.752 0.661 -0.022 RESID 46 (A): 4.759 -0.377 1.380 1.502 -0.776 0.418 RESID 47 (V): -3.072 0.712 0.997 -1.307 1.651 -0.336 RESID 48 (T): -3.924 0.020 0.275 -1.822 0.809 0.323 RESID 49 (F): -8.726 -0.328 -2.200 -0.237 -3.981 -1.201 RESID 50 (D): -5.895 0.358 0.782 -0.751 1.982 0.018 RESID 51 (V): -6.350 0.202 -0.193 0.092 0.269 0.481 RESID 52 (E): -2.010 -0.016 -0.003 -0.520 -0.462 -0.060 RESID 53 (E): 0.158 -0.169 0.163 0.671 -0.627 -0.059 RESID 54 (G): 0.856 ----- 0.274 0.039 ----- -0.316 RESID 55 (Q): 3.622 0.215 -1.504 -1.353 1.674 -0.240 RESID 56 (R): -0.842 -0.158 -0.345 -0.417 -1.580 0.308 RESID 57 (G): 1.386 ----- -0.272 -0.505 ----- -0.179 RESID 58 (P): ----- -0.137 0.904 0.481 1.043 ----- RESID 59 (Q): -2.819 0.142 -0.999 0.356 0.652 0.042 RESID 60 (A): -2.393 0.278 0.966 0.364 0.342 -0.099 RESID 61 (A): -1.939 -0.161 0.294 0.445 0.195 0.500 RESID 62 (N): 2.810 -0.044 -0.261 -0.188 0.160 0.542 RESID 63 (V): -4.489 1.234 0.162 -0.287 0.088 0.347 RESID 64 (Q): -1.933 0.267 1.221 -0.207 -0.199 0.389 RESID 65 (K): -4.519 0.040 0.355 2.327 0.068 0.009 DATA CS_STAT_INFO N RMS: 3.353 ppm Count: 62 Average Difference: 0.941 +/- 3.245 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 73 Average Difference: 0.027 +/- 0.464 ppm DATA CS_STAT_INFO C RMS: 1.224 ppm Count: 64 Average Difference: 0.116 +/- 1.228 ppm DATA CS_STAT_INFO CA RMS: 1.323 ppm Count: 63 Average Difference: -0.132 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 1.731 ppm Count: 55 Average Difference: -0.294 +/- 1.721 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 62 Average Difference: -0.016 +/- 0.607 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.526 -0.142 RESID 2 (E): C 174.000 174.000 174.532 -0.532 RESID 2 (E): CB 26.750 26.750 30.205 -3.455 RESID 3 (Q): N 116.986 116.986 125.456 -8.470 RESID 3 (Q): HA 5.164 5.164 4.976 0.188 RESID 3 (Q): C 175.957 175.957 175.062 0.895 RESID 3 (Q): CA 54.114 54.114 54.347 -0.233 RESID 3 (Q): CB 31.857 31.857 31.733 0.124 RESID 3 (Q): H 8.207 8.207 8.460 -0.253 RESID 4 (G): N 108.379 108.379 114.603 -6.224 RESID 4 (G): C 172.211 172.211 172.255 -0.044 RESID 4 (G): CA 45.669 45.669 44.892 0.776 RESID 4 (G): H 8.672 8.672 9.189 -0.517 RESID 5 (T): N 114.215 114.215 117.275 -3.060 RESID 5 (T): HA 5.236 5.236 4.964 0.272 RESID 5 (T): C 174.086 174.086 175.323 -1.237 RESID 5 (T): CA 59.981 59.981 63.260 -3.279 RESID 5 (T): CB 71.675 71.675 70.053 1.622 RESID 5 (T): H 8.544 8.544 8.297 0.247 RESID 6 (V): N 125.567 125.567 127.475 -1.908 RESID 6 (V): HA 3.553 3.553 3.839 -0.286 RESID 6 (V): C 175.510 175.510 175.892 -0.382 RESID 6 (V): CA 64.827 64.827 64.190 0.637 RESID 6 (V): CB 31.691 31.691 31.678 0.013 RESID 6 (V): H 8.859 8.859 9.073 -0.214 RESID 7 (K): N 135.119 135.119 129.845 5.274 RESID 7 (K): HA 4.285 4.285 4.327 -0.042 RESID 7 (K): C 176.029 176.029 176.465 -0.436 RESID 7 (K): CA 58.549 58.549 58.772 -0.223 RESID 7 (K): CB 34.865 34.865 33.588 1.277 RESID 7 (K): H 9.279 9.279 8.872 0.407 RESID 8 (W): N 111.492 111.492 117.028 -5.536 RESID 8 (W): HA 4.615 4.615 4.683 -0.068 RESID 8 (W): C 173.607 173.607 173.817 -0.210 RESID 8 (W): CA 56.060 56.060 57.873 -1.813 RESID 8 (W): CB 31.013 31.013 31.829 -0.817 RESID 8 (W): H 7.437 7.437 7.916 -0.479 RESID 9 (F): N 120.978 120.978 126.198 -5.220 RESID 9 (F): HA 4.232 4.232 4.735 -0.503 RESID 9 (F): C 172.478 172.478 174.094 -1.616 RESID 9 (F): CA 59.188 59.188 55.824 3.364 RESID 9 (F): CB 42.218 42.218 39.904 2.314 RESID 9 (F): H 9.254 9.254 8.418 0.836 RESID 10 (N): N 127.135 127.135 126.206 0.929 RESID 10 (N): HA 4.813 4.813 4.879 -0.066 RESID 10 (N): C 174.155 174.155 175.480 -1.325 RESID 10 (N): CA 51.532 51.532 51.920 -0.388 RESID 10 (N): CB 39.340 39.340 36.682 2.658 RESID 10 (N): H 8.220 8.220 8.331 -0.111 RESID 11 (A): N 128.688 128.688 125.335 3.353 RESID 11 (A): HA 4.059 4.059 3.934 0.125 RESID 11 (A): C 178.815 178.815 178.672 0.143 RESID 11 (A): CA 54.572 54.572 54.384 0.188 RESID 11 (A): CB 18.704 18.704 18.756 -0.052 RESID 11 (A): H 9.043 9.043 7.831 1.212 RESID 12 (E): N 117.999 117.999 117.934 0.065 RESID 12 (E): HA 4.033 4.033 4.138 -0.105 RESID 12 (E): C 178.348 178.348 177.940 0.408 RESID 12 (E): CA 59.047 59.047 58.989 0.058 RESID 12 (E): CB 29.281 29.281 29.677 -0.396 RESID 12 (E): H 8.121 8.121 8.508 -0.387 RESID 13 (K): N 116.143 116.143 116.199 -0.056 RESID 13 (K): HA 4.236 4.236 4.407 -0.171 RESID 13 (K): C 177.411 177.411 177.094 0.317 RESID 13 (K): CA 56.407 56.407 55.916 0.491 RESID 13 (K): CB 33.883 33.883 33.409 0.474 RESID 13 (K): H 7.562 7.562 7.601 -0.039 RESID 14 (G): N 107.674 107.674 108.128 -0.454 RESID 14 (G): C 172.411 172.411 172.911 -0.500 RESID 14 (G): CA 46.460 46.460 45.210 1.250 RESID 14 (G): H 8.178 8.178 7.940 0.238 RESID 15 (F): N 112.634 112.634 117.705 -5.071 RESID 15 (F): HA 5.044 5.044 4.938 0.106 RESID 15 (F): C 171.846 171.846 173.367 -1.521 RESID 15 (F): CA 55.320 55.320 56.508 -1.188 RESID 15 (F): CB 41.882 41.882 42.641 -0.759 RESID 15 (F): H 6.655 6.655 7.534 -0.879 RESID 16 (G): N 105.546 105.546 104.836 0.710 RESID 16 (G): C 170.465 170.465 171.923 -1.458 RESID 16 (G): CA 45.210 45.210 44.699 0.511 RESID 16 (G): H 8.018 8.018 7.928 0.090 RESID 17 (F): N 114.706 114.706 119.450 -4.744 RESID 17 (F): HA 5.169 5.169 5.536 -0.367 RESID 17 (F): C 174.567 174.567 175.408 -0.841 RESID 17 (F): CA 56.740 56.740 56.338 0.402 RESID 17 (F): CB 45.922 45.922 42.170 3.752 RESID 17 (F): H 7.746 7.746 9.052 -1.306 RESID 18 (I): N 122.670 122.670 120.538 2.132 RESID 18 (I): HA 4.135 4.135 4.538 -0.403 RESID 18 (I): C 174.418 174.418 174.145 0.273 RESID 18 (I): CA 59.917 59.917 59.863 0.054 RESID 18 (I): CB 41.519 41.519 42.661 -1.143 RESID 18 (I): H 9.414 9.414 9.051 0.363 RESID 19 (E): N 126.801 126.801 122.922 3.879 RESID 19 (E): HA 4.930 4.930 4.645 0.285 RESID 19 (E): C 175.136 175.136 175.105 0.031 RESID 19 (E): CA 55.031 55.031 55.002 0.029 RESID 19 (E): CB 32.398 32.398 32.515 -0.117 RESID 19 (E): H 9.271 9.271 8.723 0.548 RESID 20 (R): N 123.599 123.599 124.504 -0.905 RESID 20 (R): HA 4.169 4.169 4.815 -0.646 RESID 20 (R): C 176.313 176.313 177.423 -1.110 RESID 20 (R): CA 55.071 55.071 54.889 0.182 RESID 20 (R): CB 33.049 33.049 33.725 -0.676 RESID 20 (R): H 9.427 9.427 8.586 0.841 RESID 21 (E): N 121.362 121.362 122.227 -0.865 RESID 21 (E): HA 4.123 4.123 4.106 0.017 RESID 21 (E): C 177.242 177.242 177.030 0.212 RESID 21 (E): CA 58.758 58.758 59.067 -0.309 RESID 21 (E): CB 29.867 29.867 29.586 0.281 RESID 21 (E): H 9.065 9.065 9.008 0.057 RESID 22 (N): N 115.125 115.125 114.981 0.144 RESID 22 (N): HA 4.757 4.757 4.848 -0.091 RESID 22 (N): C 174.890 174.890 174.400 0.490 RESID 22 (N): CA 53.260 53.260 53.020 0.240 RESID 22 (N): CB 39.030 39.030 38.887 0.143 RESID 22 (N): H 8.280 8.280 8.267 0.013 RESID 23 (G): N 107.628 107.628 107.911 -0.283 RESID 23 (G): C 173.040 173.040 172.233 0.807 RESID 23 (G): CA 44.629 44.629 44.558 0.071 RESID 23 (G): H 7.875 7.875 7.633 0.242 RESID 24 (D): N 119.673 119.673 119.590 0.083 RESID 24 (D): HA 4.626 4.626 4.791 -0.165 RESID 24 (D): C 175.861 175.861 174.853 1.008 RESID 24 (D): CA 54.066 54.066 52.912 1.154 RESID 24 (D): CB 41.687 41.687 39.510 2.177 RESID 24 (D): H 8.388 8.388 8.604 -0.216 RESID 25 (D): N 120.475 120.475 120.272 0.203 RESID 25 (D): HA 5.033 5.033 4.640 0.393 RESID 25 (D): C 176.182 176.182 175.307 0.875 RESID 25 (D): CA 54.860 54.860 53.990 0.870 RESID 25 (D): CB 42.299 42.299 41.955 0.345 RESID 25 (D): H 8.615 8.615 7.803 0.812 RESID 26 (V): N 120.104 120.104 121.466 -1.362 RESID 26 (V): HA 4.342 4.342 4.388 -0.046 RESID 26 (V): C 174.564 174.564 174.901 -0.337 RESID 26 (V): CA 60.578 60.578 62.372 -1.794 RESID 26 (V): CB 34.855 34.855 32.434 2.421 RESID 26 (V): H 9.290 9.290 7.795 1.495 RESID 27 (F): N 130.351 130.351 127.859 2.492 RESID 27 (F): HA 3.737 3.737 5.201 -1.464 RESID 27 (F): C 172.750 172.750 175.677 -2.927 RESID 27 (F): CA 58.906 58.906 57.039 1.867 RESID 27 (F): CB 40.230 40.230 39.722 0.508 RESID 27 (F): H 8.356 8.356 9.163 -0.807 RESID 28 (V): N 124.583 124.583 124.407 0.176 RESID 28 (V): HA 4.406 4.406 4.309 0.097 RESID 28 (V): C 170.415 170.415 174.529 -4.114 RESID 28 (V): CA 57.733 57.733 60.262 -2.529 RESID 28 (V): CB 34.375 34.375 33.817 0.558 RESID 28 (V): H 7.738 7.738 8.730 -0.992 RESID 29 (H): N 127.671 127.671 122.382 5.289 RESID 29 (H): HA 4.762 4.762 5.017 -0.255 RESID 29 (H): C 177.292 177.292 176.237 1.055 RESID 29 (H): CA 55.860 55.860 53.782 2.078 RESID 29 (H): CB 33.550 33.550 32.235 1.315 RESID 29 (H): H 8.644 8.644 7.738 0.906 RESID 30 (F): N 123.263 123.263 118.991 4.272 RESID 30 (F): HA 4.031 4.031 4.279 -0.248 RESID 30 (F): C 176.013 176.013 177.573 -1.560 RESID 30 (F): CA 59.970 59.970 62.011 -2.041 RESID 30 (F): CB 37.320 37.320 38.892 -1.572 RESID 30 (F): H 8.293 8.293 9.292 -0.999 RESID 31 (S): N 117.100 117.100 115.469 1.631 RESID 31 (S): HA 3.864 3.864 4.236 -0.372 RESID 31 (S): C 175.135 175.135 175.355 -0.220 RESID 31 (S): CA 59.831 59.831 61.159 -1.328 RESID 31 (S): CB 62.609 62.609 62.918 -0.309 RESID 31 (S): H 7.604 7.604 8.081 -0.477 RESID 32 (A): N 124.110 124.110 122.398 1.712 RESID 32 (A): HA 4.473 4.473 4.296 0.177 RESID 32 (A): C 177.521 177.521 177.054 0.467 RESID 32 (A): CA 52.214 52.214 52.699 -0.485 RESID 32 (A): CB 20.954 20.954 19.277 1.677 RESID 32 (A): H 8.034 8.034 7.445 0.589 RESID 33 (I): N 119.895 119.895 119.939 -0.044 RESID 33 (I): HA 3.870 3.870 3.844 0.026 RESID 33 (I): C 175.648 175.648 175.348 0.300 RESID 33 (I): CA 62.335 62.335 62.578 -0.243 RESID 33 (I): CB 37.897 37.897 38.118 -0.221 RESID 33 (I): H 7.420 7.420 7.136 0.284 RESID 34 (Q): N 127.419 127.419 125.754 1.665 RESID 34 (Q): HA 4.329 4.329 4.603 -0.274 RESID 34 (Q): C 176.188 176.188 175.432 0.756 RESID 34 (Q): CA 55.470 55.470 54.065 1.405 RESID 34 (Q): CB 29.679 29.679 29.896 -0.217 RESID 34 (Q): H 8.756 8.756 8.017 0.739 RESID 35 (G): N 110.056 110.056 106.142 3.914 RESID 35 (G): C 173.464 173.464 174.787 -1.323 RESID 35 (G): CA 44.582 44.582 44.891 -0.309 RESID 35 (G): H 8.413 8.413 8.415 -0.002 RESID 36 (D): N 119.951 119.951 118.741 1.210 RESID 36 (D): HA 4.760 4.760 4.390 0.370 RESID 36 (D): C 176.683 176.683 176.682 0.001 RESID 36 (D): CA 53.892 53.892 56.014 -2.122 RESID 36 (D): CB 41.969 41.969 39.694 2.275 RESID 36 (D): H 8.318 8.318 8.442 -0.124 RESID 37 (G): N 108.637 108.637 108.904 -0.267 RESID 37 (G): C 173.823 173.823 173.594 0.229 RESID 37 (G): CA 44.777 44.777 45.444 -0.667 RESID 37 (G): H 8.328 8.328 7.952 0.376 RESID 38 (F): N 120.574 120.574 117.817 2.757 RESID 38 (F): HA 4.437 4.437 4.840 -0.403 RESID 38 (F): C 176.130 176.130 174.981 1.149 RESID 38 (F): CA 57.899 57.899 55.855 2.044 RESID 38 (F): CB 38.978 38.978 42.642 -3.664 RESID 38 (F): H 8.159 8.159 7.653 0.506 RESID 39 (K): N 125.210 125.210 119.412 5.798 RESID 39 (K): HA 4.219 4.219 4.563 -0.344 RESID 39 (K): C 174.139 174.139 175.803 -1.664 RESID 39 (K): CA 55.616 55.616 56.288 -0.672 RESID 39 (K): CB 32.390 32.390 32.339 0.051 RESID 39 (K): H 8.281 8.281 8.550 -0.269 RESID 40 (S): N 113.646 113.646 113.534 0.112 RESID 40 (S): HA 3.924 3.924 3.991 -0.067 RESID 40 (S): C 171.892 171.892 173.087 -1.195 RESID 40 (S): CA 56.418 56.418 57.139 -0.721 RESID 40 (S): CB 64.238 64.238 63.955 0.283 RESID 40 (S): H 7.550 7.550 7.480 0.070 RESID 41 (L): N 119.035 119.035 121.915 -2.880 RESID 41 (L): HA 4.387 4.387 4.291 0.096 RESID 41 (L): C 174.127 174.127 175.957 -1.830 RESID 41 (L): CA 52.783 52.783 53.874 -1.091 RESID 41 (L): CB 45.968 45.968 44.376 1.592 RESID 41 (L): H 5.975 5.975 7.306 -1.331 RESID 42 (D): N 119.827 119.827 125.888 -6.061 RESID 42 (D): HA 4.833 4.833 4.546 0.287 RESID 42 (D): C 175.645 175.645 175.497 0.148 RESID 42 (D): CA 52.608 52.608 53.986 -1.378 RESID 42 (D): CB 42.801 42.801 42.083 0.718 RESID 42 (D): H 8.264 8.264 8.596 -0.332 RESID 43 (E): N 120.722 120.722 123.940 -3.218 RESID 43 (E): HA 3.546 3.546 4.132 -0.586 RESID 43 (E): C 177.348 177.348 177.396 -0.048 RESID 43 (E): CA 58.276 58.276 57.406 0.870 RESID 43 (E): CB 29.379 29.379 28.618 0.761 RESID 43 (E): H 8.676 8.676 8.791 -0.115 RESID 44 (G): N 113.780 113.780 114.335 -0.555 RESID 44 (G): C 173.863 173.863 173.941 -0.078 RESID 44 (G): CA 44.865 44.865 44.832 0.033 RESID 44 (G): H 9.052 9.052 8.887 0.165 RESID 45 (Q): N 120.501 120.501 118.716 1.785 RESID 45 (Q): HA 4.161 4.161 4.505 -0.344 RESID 45 (Q): C 175.485 175.485 174.337 1.148 RESID 45 (Q): CA 55.902 55.902 54.846 1.056 RESID 45 (Q): CB 30.492 30.492 30.192 0.301 RESID 45 (Q): H 7.693 7.693 7.675 0.018 RESID 46 (A): N 130.602 130.602 125.101 5.501 RESID 46 (A): HA 4.979 4.979 5.236 -0.257 RESID 46 (A): C 178.200 178.200 176.254 1.946 RESID 46 (A): CA 52.299 52.299 50.600 1.699 RESID 46 (A): CB 18.947 18.947 19.698 -0.751 RESID 46 (A): H 8.924 8.924 8.489 0.435 RESID 47 (V): N 115.106 115.106 118.137 -3.031 RESID 47 (V): HA 5.420 5.420 4.863 0.557 RESID 47 (V): C 175.545 175.545 174.943 0.602 RESID 47 (V): CA 58.798 58.798 59.680 -0.882 RESID 47 (V): CB 37.068 37.068 35.042 2.026 RESID 47 (V): H 8.705 8.705 9.127 -0.422 RESID 48 (T): N 112.990 112.990 119.031 -6.041 RESID 48 (T): HA 5.432 5.432 5.274 0.158 RESID 48 (T): C 173.871 173.871 174.606 -0.735 RESID 48 (T): CA 59.986 59.986 61.901 -1.915 RESID 48 (T): CB 71.181 71.181 70.040 1.141 RESID 48 (T): H 9.050 9.050 8.523 0.527 RESID 49 (F): N 115.845 115.845 119.003 -3.158 RESID 49 (F): HA 5.027 5.027 5.346 -0.319 RESID 49 (F): C 171.959 171.959 172.798 -0.839 RESID 49 (F): CA 56.433 56.433 56.327 0.106 RESID 49 (F): CB 39.766 39.766 41.232 -1.466 RESID 49 (F): H 8.148 8.148 8.758 -0.610 RESID 50 (D): N 118.155 118.155 119.601 -1.446 RESID 50 (D): HA 5.211 5.211 4.886 0.325 RESID 50 (D): C 175.646 175.646 174.646 1.000 RESID 50 (D): CA 52.596 52.596 52.704 -0.108 RESID 50 (D): CB 43.925 43.925 43.557 0.367 RESID 50 (D): H 8.865 8.865 8.394 0.471 RESID 51 (V): N 120.517 120.517 125.179 -4.662 RESID 51 (V): HA 4.779 4.779 4.643 0.136 RESID 51 (V): C 175.099 175.099 175.100 -0.001 RESID 51 (V): CA 61.697 61.697 61.239 0.458 RESID 51 (V): CB 33.946 33.946 33.419 0.527 RESID 51 (V): H 8.723 8.723 8.579 0.144 RESID 52 (E): N 127.198 127.198 129.855 -2.657 RESID 52 (E): HA 4.735 4.735 4.699 0.036 RESID 52 (E): C 175.139 175.139 175.365 -0.226 RESID 52 (E): CA 53.902 53.902 54.883 -0.981 RESID 52 (E): CB 32.655 32.655 31.499 1.156 RESID 52 (E): H 9.129 9.129 9.428 -0.299 RESID 53 (E): N 123.170 123.170 126.734 -3.564 RESID 53 (E): HA 4.328 4.328 4.241 0.087 RESID 53 (E): C 176.524 176.524 176.565 -0.041 RESID 53 (E): CA 56.380 56.380 56.581 -0.201 RESID 53 (E): CB 29.500 29.500 29.706 -0.206 RESID 53 (E): H 8.726 8.726 9.009 -0.283 RESID 54 (G): N 112.491 112.491 112.269 0.222 RESID 54 (G): C 174.781 174.781 174.326 0.455 RESID 54 (G): CA 44.306 44.306 44.390 -0.084 RESID 54 (G): H 7.941 7.941 8.603 -0.662 RESID 55 (Q): N 122.070 122.070 118.246 3.824 RESID 55 (Q): HA 4.412 4.412 4.105 0.307 RESID 55 (Q): C 175.828 175.828 176.944 -1.116 RESID 55 (Q): CA 56.220 56.220 58.283 -2.063 RESID 55 (Q): CB 30.320 30.320 29.021 1.299 RESID 55 (Q): H 8.370 8.370 8.661 -0.291 RESID 56 (R): N 116.689 116.689 116.988 -0.299 RESID 56 (R): HA 4.328 4.328 4.498 -0.170 RESID 56 (R): C 175.537 175.537 174.965 0.572 RESID 56 (R): CA 55.414 55.414 55.891 -0.477 RESID 56 (R): CB 29.717 29.717 30.245 -0.528 RESID 56 (R): H 8.518 8.518 8.106 0.412 RESID 57 (G): N 108.606 108.606 109.376 -0.770 RESID 57 (G): C 171.735 171.735 171.681 0.054 RESID 57 (G): CA 44.524 44.524 44.941 -0.417 RESID 57 (G): H 7.475 7.475 7.897 -0.422 RESID 58 (P): HA 4.777 4.777 5.294 -0.517 RESID 58 (P): C 176.667 176.667 175.830 0.837 RESID 58 (P): CA 63.276 63.276 62.121 1.155 RESID 58 (P): CB 32.565 32.565 32.682 -0.117 RESID 59 (Q): N 121.103 121.103 122.348 -1.245 RESID 59 (Q): HA 5.293 5.293 5.395 -0.102 RESID 59 (Q): C 173.637 173.637 174.218 -0.581 RESID 59 (Q): CA 53.776 53.776 53.170 0.605 RESID 59 (Q): CB 32.282 32.282 33.043 -0.761 RESID 59 (Q): H 9.155 9.155 9.369 -0.214 RESID 60 (A): N 123.710 123.710 122.692 1.018 RESID 60 (A): HA 4.925 4.925 5.333 -0.408 RESID 60 (A): C 176.239 176.239 175.598 0.641 RESID 60 (A): CA 51.002 51.002 50.306 0.696 RESID 60 (A): CB 20.531 20.531 20.776 -0.245 RESID 60 (A): H 8.811 8.811 8.803 0.008 RESID 61 (A): N 123.711 123.711 126.336 -2.625 RESID 61 (A): HA 4.693 4.693 4.713 -0.020 RESID 61 (A): C 175.918 175.918 176.781 -0.863 RESID 61 (A): CA 50.312 50.312 49.839 0.473 RESID 61 (A): CB 23.027 23.027 21.571 1.456 RESID 61 (A): H 9.201 9.201 9.094 0.107 RESID 62 (N): N 118.664 118.664 116.539 2.125 RESID 62 (N): HA 4.247 4.247 4.455 -0.208 RESID 62 (N): C 173.741 173.741 174.865 -1.124 RESID 62 (N): CA 53.826 53.826 53.589 0.237 RESID 62 (N): CB 37.320 37.320 38.278 -0.958 RESID 62 (N): H 9.337 9.337 8.633 0.704 RESID 63 (V): N 117.105 117.105 122.500 -5.395 RESID 63 (V): HA 4.456 4.456 4.487 -0.031 RESID 63 (V): C 175.457 175.457 175.525 -0.068 RESID 63 (V): CA 62.869 62.869 62.219 0.650 RESID 63 (V): CB 31.536 31.536 32.948 -1.412 RESID 63 (V): H 8.090 8.090 7.941 0.149 RESID 64 (Q): N 126.653 126.653 127.230 -0.577 RESID 64 (Q): HA 4.790 4.790 4.598 0.192 RESID 64 (Q): C 175.304 175.304 174.913 0.391 RESID 64 (Q): CA 53.742 53.742 54.536 -0.794 RESID 64 (Q): CB 32.370 32.370 32.046 0.324 RESID 64 (Q): H 9.052 9.052 9.143 -0.091 RESID 65 (K): N 122.351 122.351 124.668 -2.317 RESID 65 (K): HA 4.273 4.273 4.407 -0.134 RESID 65 (K): C 175.514 175.514 175.778 -0.264 RESID 65 (K): CA 57.989 57.989 55.990 1.999 RESID 65 (K): CB 32.708 32.708 33.374 -0.666 RESID 65 (K): H 8.628 8.628 8.569 0.059 N HA C CA CB H RESID 3 (Q): -8.470 0.188 0.895 -0.233 0.124 -0.253 RESID 4 (G): -6.224 ----- -0.044 0.776 ----- -0.517 RESID 5 (T): -3.060 0.272 -1.237 -3.279 1.622 0.247 RESID 6 (V): -1.908 -0.286 -0.382 0.637 0.013 -0.214 RESID 7 (K): 5.274 -0.042 -0.436 -0.223 1.277 0.407 RESID 8 (W): -5.536 -0.068 -0.210 -1.813 -0.817 -0.479 RESID 9 (F): -5.220 -0.503 -1.616 3.364 2.314 0.836 RESID 10 (N): 0.929 -0.066 -1.325 -0.388 2.658 -0.111 RESID 11 (A): 3.353 0.125 0.143 0.188 -0.052 1.212 RESID 12 (E): 0.065 -0.105 0.408 0.058 -0.396 -0.387 RESID 13 (K): -0.056 -0.171 0.317 0.491 0.474 -0.039 RESID 14 (G): -0.454 ----- -0.500 1.250 ----- 0.238 RESID 15 (F): -5.071 0.106 -1.521 -1.188 -0.759 -0.879 RESID 16 (G): 0.710 ----- -1.458 0.511 ----- 0.090 RESID 17 (F): -4.744 -0.367 -0.841 0.402 3.752 -1.306 RESID 18 (I): 2.132 -0.403 0.273 0.054 -1.143 0.363 RESID 19 (E): 3.879 0.285 0.031 0.029 -0.117 0.548 RESID 20 (R): -0.905 -0.646 -1.110 0.182 -0.676 0.841 RESID 21 (E): -0.865 0.017 0.212 -0.309 0.281 0.057 RESID 22 (N): 0.144 -0.091 0.490 0.240 0.143 0.013 RESID 23 (G): -0.283 ----- 0.807 0.071 ----- 0.242 RESID 24 (D): 0.083 -0.165 1.008 1.154 2.177 -0.216 RESID 25 (D): 0.203 0.393 0.875 0.870 0.345 0.812 RESID 26 (V): -1.362 -0.046 -0.337 -1.794 2.421 1.495 RESID 27 (F): 2.492 -1.464 -2.927 1.867 0.508 -0.807 RESID 28 (V): 0.176 0.097 -4.114 -2.529 0.558 -0.992 RESID 29 (H): 5.289 -0.255 1.055 2.078 1.315 0.906 RESID 30 (F): 4.272 -0.248 -1.560 -2.041 -1.572 -0.999 RESID 31 (S): 1.631 -0.372 -0.220 -1.328 -0.309 -0.477 RESID 32 (A): 1.712 0.177 0.467 -0.485 1.677 0.589 RESID 33 (I): -0.044 0.026 0.300 -0.243 -0.221 0.284 RESID 34 (Q): 1.665 -0.274 0.756 1.405 -0.217 0.739 RESID 35 (G): 3.914 ----- -1.323 -0.309 ----- -0.002 RESID 36 (D): 1.210 0.370 0.001 -2.122 2.275 -0.124 RESID 37 (G): -0.267 ----- 0.229 -0.667 ----- 0.376 RESID 38 (F): 2.757 -0.403 1.149 2.044 -3.664 0.506 RESID 39 (K): 5.798 -0.344 -1.664 -0.672 0.051 -0.269 RESID 40 (S): 0.112 -0.067 -1.195 -0.721 0.283 0.070 RESID 41 (L): -2.880 0.096 -1.830 -1.091 1.592 -1.331 RESID 42 (D): -6.061 0.287 0.148 -1.378 0.718 -0.332 RESID 43 (E): -3.218 -0.586 -0.048 0.870 0.761 -0.115 RESID 44 (G): -0.555 ----- -0.078 0.033 ----- 0.165 RESID 45 (Q): 1.785 -0.344 1.148 1.056 0.301 0.018 RESID 46 (A): 5.501 -0.257 1.946 1.699 -0.751 0.435 RESID 47 (V): -3.031 0.557 0.602 -0.882 2.026 -0.422 RESID 48 (T): -6.041 0.158 -0.735 -1.915 1.141 0.527 RESID 49 (F): -3.158 -0.319 -0.839 0.106 -1.466 -0.610 RESID 50 (D): -1.446 0.325 1.000 -0.108 0.367 0.471 RESID 51 (V): -4.662 0.136 -0.001 0.458 0.527 0.144 RESID 52 (E): -2.657 0.036 -0.226 -0.981 1.156 -0.299 RESID 53 (E): -3.564 0.087 -0.041 -0.201 -0.206 -0.283 RESID 54 (G): 0.222 ----- 0.455 -0.084 ----- -0.662 RESID 55 (Q): 3.824 0.307 -1.116 -2.063 1.299 -0.291 RESID 56 (R): -0.299 -0.170 0.572 -0.477 -0.528 0.412 RESID 57 (G): -0.770 ----- 0.054 -0.417 ----- -0.422 RESID 58 (P): ----- -0.517 0.837 1.155 -0.117 ----- RESID 59 (Q): -1.245 -0.102 -0.581 0.605 -0.761 -0.214 RESID 60 (A): 1.018 -0.408 0.641 0.696 -0.245 0.008 RESID 61 (A): -2.625 -0.020 -0.863 0.473 1.456 0.107 RESID 62 (N): 2.125 -0.208 -1.124 0.237 -0.958 0.704 RESID 63 (V): -5.395 -0.031 -0.068 0.650 -1.412 0.149 RESID 64 (Q): -0.577 0.192 0.391 -0.794 0.324 -0.091 RESID 65 (K): -2.317 -0.134 -0.264 1.999 -0.666 0.059 DATA CS_STAT_INFO N RMS: 3.275 ppm Count: 62 Average Difference: 0.527 +/- 3.258 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 73 Average Difference: 0.042 +/- 0.344 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 64 Average Difference: 0.237 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.222 ppm Count: 63 Average Difference: 0.048 +/- 1.231 ppm DATA CS_STAT_INFO CB RMS: 1.383 ppm Count: 55 Average Difference: -0.280 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 62 Average Difference: -0.015 +/- 0.570 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.384 4.384 4.491 -0.107 RESID 2 (E): C 174.000 174.000 175.273 -1.273 RESID 2 (E): CB 26.750 26.750 27.968 -1.218 RESID 3 (Q): N 116.986 116.986 126.399 -9.413 RESID 3 (Q): HA 5.164 5.164 5.049 0.115 RESID 3 (Q): C 175.957 175.957 174.852 1.105 RESID 3 (Q): CA 54.114 54.114 54.935 -0.821 RESID 3 (Q): CB 31.857 31.857 31.131 0.726 RESID 3 (Q): H 8.207 8.207 8.169 0.038 RESID 4 (G): N 108.379 108.379 111.533 -3.154 RESID 4 (G): C 172.211 172.211 172.433 -0.222 RESID 4 (G): CA 45.669 45.669 44.806 0.863 RESID 4 (G): H 8.672 8.672 9.207 -0.535 RESID 5 (T): N 114.215 114.215 117.784 -3.569 RESID 5 (T): HA 5.236 5.236 4.774 0.462 RESID 5 (T): C 174.086 174.086 174.446 -0.360 RESID 5 (T): CA 59.981 59.981 62.847 -2.866 RESID 5 (T): CB 71.675 71.675 69.907 1.768 RESID 5 (T): H 8.544 8.544 8.113 0.431 RESID 6 (V): N 125.567 125.567 128.554 -2.987 RESID 6 (V): HA 3.553 3.553 4.106 -0.553 RESID 6 (V): C 175.510 175.510 175.832 -0.322 RESID 6 (V): CA 64.827 64.827 63.356 1.471 RESID 6 (V): CB 31.691 31.691 30.645 1.046 RESID 6 (V): H 8.859 8.859 9.009 -0.150 RESID 7 (K): N 135.119 135.119 129.653 5.466 RESID 7 (K): HA 4.285 4.285 4.265 0.020 RESID 7 (K): C 176.029 176.029 176.197 -0.168 RESID 7 (K): CA 58.549 58.549 59.016 -0.467 RESID 7 (K): CB 34.865 34.865 33.632 1.233 RESID 7 (K): H 9.279 9.279 8.539 0.740 RESID 8 (W): N 111.492 111.492 117.406 -5.914 RESID 8 (W): HA 4.615 4.615 4.821 -0.206 RESID 8 (W): C 173.607 173.607 173.687 -0.080 RESID 8 (W): CA 56.060 56.060 57.180 -1.120 RESID 8 (W): CB 31.013 31.013 32.727 -1.714 RESID 8 (W): H 7.437 7.437 8.014 -0.577 RESID 9 (F): N 120.978 120.978 125.152 -4.174 RESID 9 (F): HA 4.232 4.232 4.673 -0.441 RESID 9 (F): C 172.478 172.478 173.622 -1.144 RESID 9 (F): CA 59.188 59.188 55.958 3.231 RESID 9 (F): CB 42.218 42.218 40.740 1.478 RESID 9 (F): H 9.254 9.254 8.160 1.094 RESID 10 (N): N 127.135 127.135 125.599 1.536 RESID 10 (N): HA 4.813 4.813 4.069 0.744 RESID 10 (N): C 174.155 174.155 175.047 -0.892 RESID 10 (N): CA 51.532 51.532 51.121 0.411 RESID 10 (N): CB 39.340 39.340 36.218 3.122 RESID 10 (N): H 8.220 8.220 8.245 -0.025 RESID 11 (A): N 128.688 128.688 124.630 4.058 RESID 11 (A): HA 4.059 4.059 3.645 0.414 RESID 11 (A): C 178.815 178.815 178.684 0.131 RESID 11 (A): CA 54.572 54.572 54.557 0.015 RESID 11 (A): CB 18.704 18.704 18.770 -0.066 RESID 11 (A): H 9.043 9.043 7.440 1.603 RESID 12 (E): N 117.999 117.999 117.604 0.395 RESID 12 (E): HA 4.033 4.033 4.002 0.031 RESID 12 (E): C 178.348 178.348 177.793 0.555 RESID 12 (E): CA 59.047 59.047 58.732 0.315 RESID 12 (E): CB 29.281 29.281 29.408 -0.127 RESID 12 (E): H 8.121 8.121 8.369 -0.248 RESID 13 (K): N 116.143 116.143 116.388 -0.245 RESID 13 (K): HA 4.236 4.236 4.244 -0.008 RESID 13 (K): C 177.411 177.411 177.152 0.259 RESID 13 (K): CA 56.407 56.407 56.005 0.402 RESID 13 (K): CB 33.883 33.883 33.132 0.751 RESID 13 (K): H 7.562 7.562 7.421 0.141 RESID 14 (G): N 107.674 107.674 107.102 0.572 RESID 14 (G): C 172.411 172.411 172.743 -0.332 RESID 14 (G): CA 46.460 46.460 44.784 1.676 RESID 14 (G): H 8.178 8.178 7.647 0.531 RESID 15 (F): N 112.634 112.634 117.940 -5.306 RESID 15 (F): HA 5.044 5.044 5.502 -0.458 RESID 15 (F): C 171.846 171.846 173.711 -1.865 RESID 15 (F): CA 55.320 55.320 56.083 -0.763 RESID 15 (F): CB 41.882 41.882 43.157 -1.276 RESID 15 (F): H 6.655 6.655 7.555 -0.900 RESID 16 (G): N 105.546 105.546 105.056 0.490 RESID 16 (G): C 170.465 170.465 171.979 -1.514 RESID 16 (G): CA 45.210 45.210 44.559 0.651 RESID 16 (G): H 8.018 8.018 7.904 0.114 RESID 17 (F): N 114.706 114.706 119.136 -4.430 RESID 17 (F): HA 5.169 5.169 5.447 -0.278 RESID 17 (F): C 174.567 174.567 174.924 -0.357 RESID 17 (F): CA 56.740 56.740 56.498 0.242 RESID 17 (F): CB 45.922 45.922 43.087 2.835 RESID 17 (F): H 7.746 7.746 9.222 -1.476 RESID 18 (I): N 122.670 122.670 122.076 0.594 RESID 18 (I): HA 4.135 4.135 4.828 -0.693 RESID 18 (I): C 174.418 174.418 174.547 -0.129 RESID 18 (I): CA 59.917 59.917 59.840 0.077 RESID 18 (I): CB 41.519 41.519 42.466 -0.947 RESID 18 (I): H 9.414 9.414 8.531 0.883 RESID 19 (E): N 126.801 126.801 124.551 2.250 RESID 19 (E): HA 4.930 4.930 4.654 0.276 RESID 19 (E): C 175.136 175.136 175.217 -0.081 RESID 19 (E): CA 55.031 55.031 55.432 -0.401 RESID 19 (E): CB 32.398 32.398 30.809 1.589 RESID 19 (E): H 9.271 9.271 8.709 0.562 RESID 20 (R): N 123.599 123.599 125.143 -1.544 RESID 20 (R): HA 4.169 4.169 4.773 -0.604 RESID 20 (R): C 176.313 176.313 177.319 -1.006 RESID 20 (R): CA 55.071 55.071 53.193 1.878 RESID 20 (R): CB 33.049 33.049 32.846 0.203 RESID 20 (R): H 9.427 9.427 8.702 0.725 RESID 21 (E): N 121.362 121.362 121.119 0.243 RESID 21 (E): HA 4.123 4.123 4.171 -0.048 RESID 21 (E): C 177.242 177.242 177.556 -0.314 RESID 21 (E): CA 58.758 58.758 58.642 0.116 RESID 21 (E): CB 29.867 29.867 29.810 0.057 RESID 21 (E): H 9.065 9.065 8.614 0.451 RESID 22 (N): N 115.125 115.125 115.978 -0.853 RESID 22 (N): HA 4.757 4.757 4.709 0.048 RESID 22 (N): C 174.890 174.890 174.023 0.867 RESID 22 (N): CA 53.260 53.260 53.221 0.039 RESID 22 (N): CB 39.030 39.030 39.226 -0.196 RESID 22 (N): H 8.280 8.280 8.227 0.053 RESID 23 (G): N 107.628 107.628 106.579 1.049 RESID 23 (G): C 173.040 173.040 172.215 0.825 RESID 23 (G): CA 44.629 44.629 44.710 -0.081 RESID 23 (G): H 7.875 7.875 7.175 0.700 RESID 24 (D): N 119.673 119.673 119.608 0.065 RESID 24 (D): HA 4.626 4.626 4.886 -0.260 RESID 24 (D): C 175.861 175.861 175.275 0.586 RESID 24 (D): CA 54.066 54.066 52.781 1.285 RESID 24 (D): CB 41.687 41.687 40.180 1.507 RESID 24 (D): H 8.388 8.388 8.464 -0.076 RESID 25 (D): N 120.475 120.475 117.597 2.878 RESID 25 (D): HA 5.033 5.033 4.513 0.520 RESID 25 (D): C 176.182 176.182 175.692 0.490 RESID 25 (D): CA 54.860 54.860 52.698 2.162 RESID 25 (D): CB 42.299 42.299 40.826 1.473 RESID 25 (D): H 8.615 8.615 7.527 1.089 RESID 26 (V): N 120.104 120.104 121.459 -1.355 RESID 26 (V): HA 4.342 4.342 4.245 0.097 RESID 26 (V): C 174.564 174.564 175.125 -0.561 RESID 26 (V): CA 60.578 60.578 61.964 -1.386 RESID 26 (V): CB 34.855 34.855 30.533 4.322 RESID 26 (V): H 9.290 9.290 7.550 1.740 RESID 27 (F): N 130.351 130.351 128.677 1.674 RESID 27 (F): HA 3.737 3.737 4.592 -0.855 RESID 27 (F): C 172.750 172.750 175.524 -2.774 RESID 27 (F): CA 58.906 58.906 57.608 1.298 RESID 27 (F): CB 40.230 40.230 38.590 1.639 RESID 27 (F): H 8.356 8.356 7.957 0.399 RESID 28 (V): N 124.583 124.583 124.263 0.320 RESID 28 (V): HA 4.406 4.406 3.989 0.417 RESID 28 (V): C 170.415 170.415 175.406 -4.991 RESID 28 (V): CA 57.733 57.733 62.111 -4.378 RESID 28 (V): CB 34.375 34.375 32.756 1.619 RESID 28 (V): H 7.738 7.738 8.781 -1.043 RESID 29 (H): N 127.671 127.671 125.275 2.396 RESID 29 (H): HA 4.762 4.762 5.015 -0.253 RESID 29 (H): C 177.292 177.292 177.298 -0.006 RESID 29 (H): CA 55.860 55.860 55.382 0.478 RESID 29 (H): CB 33.550 33.550 30.816 2.735 RESID 29 (H): H 8.644 8.644 8.246 0.398 RESID 30 (F): N 123.263 123.263 126.053 -2.790 RESID 30 (F): HA 4.031 4.031 4.337 -0.306 RESID 30 (F): C 176.013 176.013 176.883 -0.870 RESID 30 (F): CA 59.970 59.970 60.735 -0.765 RESID 30 (F): CB 37.320 37.320 38.294 -0.974 RESID 30 (F): H 8.293 8.293 8.566 -0.273 RESID 31 (S): N 117.100 117.100 114.078 3.022 RESID 31 (S): HA 3.864 3.864 3.836 0.028 RESID 31 (S): C 175.135 175.135 174.879 0.256 RESID 31 (S): CA 59.831 59.831 58.523 1.308 RESID 31 (S): CB 62.609 62.609 62.318 0.291 RESID 31 (S): H 7.604 7.604 7.837 -0.233 RESID 32 (A): N 124.110 124.110 122.268 1.842 RESID 32 (A): HA 4.473 4.473 4.507 -0.034 RESID 32 (A): C 177.521 177.521 176.885 0.636 RESID 32 (A): CA 52.214 52.214 52.180 0.034 RESID 32 (A): CB 20.954 20.954 20.040 0.914 RESID 32 (A): H 8.034 8.034 7.689 0.345 RESID 33 (I): N 119.895 119.895 121.097 -1.202 RESID 33 (I): HA 3.870 3.870 4.040 -0.170 RESID 33 (I): C 175.648 175.648 175.302 0.346 RESID 33 (I): CA 62.335 62.335 61.182 1.153 RESID 33 (I): CB 37.897 37.897 38.615 -0.718 RESID 33 (I): H 7.420 7.420 7.320 0.100 RESID 34 (Q): N 127.419 127.419 126.517 0.902 RESID 34 (Q): HA 4.329 4.329 4.367 -0.038 RESID 34 (Q): C 176.188 176.188 175.409 0.779 RESID 34 (Q): CA 55.470 55.470 55.697 -0.227 RESID 34 (Q): CB 29.679 29.679 29.109 0.570 RESID 34 (Q): H 8.756 8.756 8.508 0.248 RESID 35 (G): N 110.056 110.056 112.398 -2.342 RESID 35 (G): C 173.464 173.464 174.617 -1.153 RESID 35 (G): CA 44.582 44.582 44.501 0.081 RESID 35 (G): H 8.413 8.413 8.634 -0.221 RESID 36 (D): N 119.951 119.951 119.891 0.060 RESID 36 (D): HA 4.760 4.760 4.293 0.467 RESID 36 (D): C 176.683 176.683 177.299 -0.616 RESID 36 (D): CA 53.892 53.892 56.280 -2.388 RESID 36 (D): CB 41.969 41.969 39.749 2.220 RESID 36 (D): H 8.318 8.318 8.560 -0.242 RESID 37 (G): N 108.637 108.637 108.578 0.059 RESID 37 (G): C 173.823 173.823 174.380 -0.557 RESID 37 (G): CA 44.777 44.777 45.373 -0.596 RESID 37 (G): H 8.328 8.328 8.125 0.203 RESID 38 (F): N 120.574 120.574 120.709 -0.135 RESID 38 (F): HA 4.437 4.437 4.729 -0.292 RESID 38 (F): C 176.130 176.130 174.972 1.158 RESID 38 (F): CA 57.899 57.899 56.818 1.081 RESID 38 (F): CB 38.978 38.978 41.697 -2.719 RESID 38 (F): H 8.159 8.159 7.567 0.592 RESID 39 (K): N 125.210 125.210 122.831 2.379 RESID 39 (K): HA 4.219 4.219 4.516 -0.296 RESID 39 (K): C 174.139 174.139 175.762 -1.623 RESID 39 (K): CA 55.616 55.616 56.641 -1.025 RESID 39 (K): CB 32.390 32.390 32.863 -0.473 RESID 39 (K): H 8.281 8.281 8.743 -0.462 RESID 40 (S): N 113.646 113.646 113.594 0.052 RESID 40 (S): HA 3.924 3.924 4.427 -0.503 RESID 40 (S): C 171.892 171.892 172.350 -0.458 RESID 40 (S): CA 56.418 56.418 57.362 -0.944 RESID 40 (S): CB 64.238 64.238 64.446 -0.208 RESID 40 (S): H 7.550 7.550 7.453 0.097 RESID 41 (L): N 119.035 119.035 123.606 -4.571 RESID 41 (L): HA 4.387 4.387 4.263 0.124 RESID 41 (L): C 174.127 174.127 175.362 -1.235 RESID 41 (L): CA 52.783 52.783 53.573 -0.790 RESID 41 (L): CB 45.968 45.968 43.733 2.235 RESID 41 (L): H 5.975 5.975 7.411 -1.436 RESID 42 (D): N 119.827 119.827 122.691 -2.864 RESID 42 (D): HA 4.833 4.833 4.592 0.241 RESID 42 (D): C 175.645 175.645 175.878 -0.233 RESID 42 (D): CA 52.608 52.608 54.125 -1.517 RESID 42 (D): CB 42.801 42.801 42.040 0.761 RESID 42 (D): H 8.264 8.264 8.438 -0.174 RESID 43 (E): N 120.722 120.722 124.771 -4.049 RESID 43 (E): HA 3.546 3.546 4.061 -0.515 RESID 43 (E): C 177.348 177.348 177.523 -0.175 RESID 43 (E): CA 58.276 58.276 56.804 1.472 RESID 43 (E): CB 29.379 29.379 29.030 0.349 RESID 43 (E): H 8.676 8.676 8.788 -0.112 RESID 44 (G): N 113.780 113.780 113.524 0.256 RESID 44 (G): C 173.863 173.863 173.911 -0.048 RESID 44 (G): CA 44.865 44.865 44.903 -0.038 RESID 44 (G): H 9.052 9.052 9.187 -0.135 RESID 45 (Q): N 120.501 120.501 119.493 1.008 RESID 45 (Q): HA 4.161 4.161 4.473 -0.312 RESID 45 (Q): C 175.485 175.485 174.417 1.068 RESID 45 (Q): CA 55.902 55.902 54.868 1.034 RESID 45 (Q): CB 30.492 30.492 30.139 0.353 RESID 45 (Q): H 7.693 7.693 7.664 0.029 RESID 46 (A): N 130.602 130.602 124.938 5.664 RESID 46 (A): HA 4.979 4.979 5.174 -0.195 RESID 46 (A): C 178.200 178.200 176.640 1.560 RESID 46 (A): CA 52.299 52.299 50.826 1.473 RESID 46 (A): CB 18.947 18.947 19.965 -1.018 RESID 46 (A): H 8.924 8.924 8.444 0.480 RESID 47 (V): N 115.106 115.106 118.354 -3.248 RESID 47 (V): HA 5.420 5.420 4.643 0.777 RESID 47 (V): C 175.545 175.545 174.339 1.206 RESID 47 (V): CA 58.798 58.798 59.902 -1.104 RESID 47 (V): CB 37.068 37.068 35.135 1.933 RESID 47 (V): H 8.705 8.705 9.107 -0.402 RESID 48 (T): N 112.990 112.990 117.523 -4.533 RESID 48 (T): HA 5.432 5.432 4.974 0.458 RESID 48 (T): C 173.871 173.871 173.621 0.250 RESID 48 (T): CA 59.986 59.986 61.771 -1.785 RESID 48 (T): CB 71.181 71.181 70.402 0.779 RESID 48 (T): H 9.050 9.050 8.711 0.339 RESID 49 (F): N 115.845 115.845 122.372 -6.527 RESID 49 (F): HA 5.027 5.027 5.617 -0.590 RESID 49 (F): C 171.959 171.959 174.122 -2.163 RESID 49 (F): CA 56.433 56.433 56.670 -0.237 RESID 49 (F): CB 39.766 39.766 44.292 -4.526 RESID 49 (F): H 8.148 8.148 9.086 -0.938 RESID 50 (D): N 118.155 118.155 119.845 -1.690 RESID 50 (D): HA 5.211 5.211 5.332 -0.121 RESID 50 (D): C 175.646 175.646 174.842 0.804 RESID 50 (D): CA 52.596 52.596 52.419 0.178 RESID 50 (D): CB 43.925 43.925 43.852 0.073 RESID 50 (D): H 8.865 8.865 8.901 -0.036 RESID 51 (V): N 120.517 120.517 124.267 -3.750 RESID 51 (V): HA 4.779 4.779 4.307 0.472 RESID 51 (V): C 175.099 175.099 174.854 0.245 RESID 51 (V): CA 61.697 61.697 61.566 0.131 RESID 51 (V): CB 33.946 33.946 33.536 0.410 RESID 51 (V): H 8.723 8.723 8.718 0.005 RESID 52 (E): N 127.198 127.198 127.151 0.047 RESID 52 (E): HA 4.735 4.735 4.757 -0.022 RESID 52 (E): C 175.139 175.139 174.535 0.604 RESID 52 (E): CA 53.902 53.902 54.589 -0.687 RESID 52 (E): CB 32.655 32.655 33.044 -0.389 RESID 52 (E): H 9.129 9.129 9.123 0.006 RESID 53 (E): N 123.170 123.170 122.641 0.529 RESID 53 (E): HA 4.328 4.328 4.447 -0.119 RESID 53 (E): C 176.524 176.524 176.425 0.099 RESID 53 (E): CA 56.380 56.380 56.200 0.180 RESID 53 (E): CB 29.500 29.500 30.707 -1.207 RESID 53 (E): H 8.726 8.726 8.785 -0.059 RESID 54 (G): N 112.491 112.491 112.738 -0.247 RESID 54 (G): C 174.781 174.781 174.087 0.694 RESID 54 (G): CA 44.306 44.306 44.188 0.118 RESID 54 (G): H 7.941 7.941 8.481 -0.540 RESID 55 (Q): N 122.070 122.070 117.246 4.824 RESID 55 (Q): HA 4.412 4.412 4.281 0.131 RESID 55 (Q): C 175.828 175.828 176.272 -0.444 RESID 55 (Q): CA 56.220 56.220 57.667 -1.447 RESID 55 (Q): CB 30.320 30.320 28.216 2.104 RESID 55 (Q): H 8.370 8.370 8.541 -0.171 RESID 56 (R): N 116.689 116.689 118.895 -2.206 RESID 56 (R): HA 4.328 4.328 4.588 -0.260 RESID 56 (R): C 175.537 175.537 176.112 -0.575 RESID 56 (R): CA 55.414 55.414 56.210 -0.796 RESID 56 (R): CB 29.717 29.717 31.588 -1.871 RESID 56 (R): H 8.518 8.518 8.238 0.280 RESID 57 (G): N 108.606 108.606 106.889 1.717 RESID 57 (G): C 171.735 171.735 171.815 -0.080 RESID 57 (G): CA 44.524 44.524 45.255 -0.731 RESID 57 (G): H 7.475 7.475 8.018 -0.543 RESID 58 (P): HA 4.777 4.777 4.669 0.108 RESID 58 (P): C 176.667 176.667 175.582 1.085 RESID 58 (P): CA 63.276 63.276 62.789 0.487 RESID 58 (P): CB 32.565 32.565 31.038 1.527 RESID 59 (Q): N 121.103 121.103 122.453 -1.350 RESID 59 (Q): HA 5.293 5.293 4.964 0.329 RESID 59 (Q): C 173.637 173.637 173.735 -0.098 RESID 59 (Q): CA 53.776 53.776 53.468 0.308 RESID 59 (Q): CB 32.282 32.282 33.505 -1.223 RESID 59 (Q): H 9.155 9.155 8.854 0.301 RESID 60 (A): N 123.710 123.710 122.015 1.695 RESID 60 (A): HA 4.925 4.925 5.473 -0.548 RESID 60 (A): C 176.239 176.239 175.444 0.795 RESID 60 (A): CA 51.002 51.002 50.114 0.888 RESID 60 (A): CB 20.531 20.531 22.271 -1.740 RESID 60 (A): H 8.811 8.811 9.004 -0.193 RESID 61 (A): N 123.711 123.711 125.123 -1.412 RESID 61 (A): HA 4.693 4.693 5.126 -0.433 RESID 61 (A): C 175.918 175.918 175.559 0.359 RESID 61 (A): CA 50.312 50.312 50.512 -0.200 RESID 61 (A): CB 23.027 23.027 23.036 -0.009 RESID 61 (A): H 9.201 9.201 9.284 -0.083 RESID 62 (N): N 118.664 118.664 116.512 2.152 RESID 62 (N): HA 4.247 4.247 4.309 -0.062 RESID 62 (N): C 173.741 173.741 173.870 -0.129 RESID 62 (N): CA 53.826 53.826 54.112 -0.286 RESID 62 (N): CB 37.320 37.320 37.196 0.124 RESID 62 (N): H 9.337 9.337 8.736 0.601 RESID 63 (V): N 117.105 117.105 121.485 -4.380 RESID 63 (V): HA 4.456 4.456 3.555 0.901 RESID 63 (V): C 175.457 175.457 175.293 0.164 RESID 63 (V): CA 62.869 62.869 61.746 1.123 RESID 63 (V): CB 31.536 31.536 32.376 -0.840 RESID 63 (V): H 8.090 8.090 7.868 0.222 RESID 64 (Q): N 126.653 126.653 128.133 -1.480 RESID 64 (Q): HA 4.790 4.790 4.545 0.245 RESID 64 (Q): C 175.304 175.304 173.989 1.315 RESID 64 (Q): CA 53.742 53.742 54.179 -0.437 RESID 64 (Q): CB 32.370 32.370 32.541 -0.171 RESID 64 (Q): H 9.052 9.052 8.747 0.305 RESID 65 (K): N 122.351 122.351 126.938 -4.587 RESID 65 (K): HA 4.273 4.273 4.212 0.061 RESID 65 (K): C 175.514 175.514 175.202 0.312 RESID 65 (K): CA 57.989 57.989 55.518 2.471 RESID 65 (K): CB 32.708 32.708 32.652 0.056 RESID 65 (K): H 8.628 8.628 8.604 0.024 N HA C CA CB H RESID 3 (Q): -9.413 0.115 1.105 -0.821 0.726 0.038 RESID 4 (G): -3.154 ----- -0.222 0.863 ----- -0.535 RESID 5 (T): -3.569 0.462 -0.360 -2.866 1.768 0.431 RESID 6 (V): -2.987 -0.553 -0.322 1.471 1.046 -0.150 RESID 7 (K): 5.466 0.020 -0.168 -0.467 1.233 0.740 RESID 8 (W): -5.914 -0.206 -0.080 -1.120 -1.714 -0.577 RESID 9 (F): -4.174 -0.441 -1.144 3.231 1.478 1.094 RESID 10 (N): 1.536 0.744 -0.892 0.411 3.122 -0.025 RESID 11 (A): 4.058 0.414 0.131 0.015 -0.066 1.603 RESID 12 (E): 0.395 0.031 0.555 0.315 -0.127 -0.248 RESID 13 (K): -0.245 -0.008 0.259 0.402 0.751 0.141 RESID 14 (G): 0.572 ----- -0.332 1.676 ----- 0.531 RESID 15 (F): -5.306 -0.458 -1.865 -0.763 -1.276 -0.900 RESID 16 (G): 0.490 ----- -1.514 0.651 ----- 0.114 RESID 17 (F): -4.430 -0.278 -0.357 0.242 2.835 -1.476 RESID 18 (I): 0.594 -0.693 -0.129 0.077 -0.947 0.883 RESID 19 (E): 2.250 0.276 -0.081 -0.401 1.589 0.562 RESID 20 (R): -1.544 -0.604 -1.006 1.878 0.203 0.725 RESID 21 (E): 0.243 -0.048 -0.314 0.116 0.057 0.451 RESID 22 (N): -0.853 0.048 0.867 0.039 -0.196 0.053 RESID 23 (G): 1.049 ----- 0.825 -0.081 ----- 0.700 RESID 24 (D): 0.065 -0.260 0.586 1.285 1.507 -0.076 RESID 25 (D): 2.878 0.520 0.490 2.162 1.473 1.089 RESID 26 (V): -1.355 0.097 -0.561 -1.386 4.322 1.740 RESID 27 (F): 1.674 -0.855 -2.774 1.298 1.639 0.399 RESID 28 (V): 0.320 0.417 -4.991 -4.378 1.619 -1.043 RESID 29 (H): 2.396 -0.253 -0.006 0.478 2.735 0.398 RESID 30 (F): -2.790 -0.306 -0.870 -0.765 -0.974 -0.273 RESID 31 (S): 3.022 0.028 0.256 1.308 0.291 -0.233 RESID 32 (A): 1.842 -0.034 0.636 0.034 0.914 0.345 RESID 33 (I): -1.202 -0.170 0.346 1.153 -0.718 0.100 RESID 34 (Q): 0.902 -0.038 0.779 -0.227 0.570 0.248 RESID 35 (G): -2.342 ----- -1.153 0.081 ----- -0.221 RESID 36 (D): 0.060 0.467 -0.616 -2.388 2.220 -0.242 RESID 37 (G): 0.059 ----- -0.557 -0.596 ----- 0.203 RESID 38 (F): -0.135 -0.292 1.158 1.081 -2.719 0.592 RESID 39 (K): 2.379 -0.296 -1.623 -1.025 -0.473 -0.462 RESID 40 (S): 0.052 -0.503 -0.458 -0.944 -0.208 0.097 RESID 41 (L): -4.571 0.124 -1.235 -0.790 2.235 -1.436 RESID 42 (D): -2.864 0.241 -0.233 -1.517 0.761 -0.174 RESID 43 (E): -4.049 -0.515 -0.175 1.472 0.349 -0.112 RESID 44 (G): 0.256 ----- -0.048 -0.038 ----- -0.135 RESID 45 (Q): 1.008 -0.312 1.068 1.034 0.353 0.029 RESID 46 (A): 5.664 -0.195 1.560 1.473 -1.018 0.480 RESID 47 (V): -3.248 0.777 1.206 -1.104 1.933 -0.402 RESID 48 (T): -4.533 0.458 0.250 -1.785 0.779 0.339 RESID 49 (F): -6.527 -0.590 -2.163 -0.237 -4.526 -0.938 RESID 50 (D): -1.690 -0.121 0.804 0.178 0.073 -0.036 RESID 51 (V): -3.750 0.472 0.245 0.131 0.410 0.005 RESID 52 (E): 0.047 -0.022 0.604 -0.687 -0.389 0.006 RESID 53 (E): 0.529 -0.119 0.099 0.180 -1.207 -0.059 RESID 54 (G): -0.247 ----- 0.694 0.118 ----- -0.540 RESID 55 (Q): 4.824 0.131 -0.444 -1.447 2.104 -0.171 RESID 56 (R): -2.206 -0.260 -0.575 -0.796 -1.871 0.280 RESID 57 (G): 1.717 ----- -0.080 -0.731 ----- -0.543 RESID 58 (P): ----- 0.108 1.085 0.487 1.527 ----- RESID 59 (Q): -1.350 0.329 -0.098 0.308 -1.223 0.301 RESID 60 (A): 1.695 -0.548 0.795 0.888 -1.740 -0.193 RESID 61 (A): -1.412 -0.433 0.359 -0.200 -0.009 -0.083 RESID 62 (N): 2.152 -0.062 -0.129 -0.286 0.124 0.601 RESID 63 (V): -4.380 0.901 0.164 1.123 -0.840 0.222 RESID 64 (Q): -1.480 0.245 1.315 -0.437 -0.171 0.305 RESID 65 (K): -4.587 0.061 0.312 2.471 0.056 0.024 DATA CS_STAT_INFO N RMS: 3.076 ppm Count: 62 Average Difference: 0.744 +/- 3.009 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 73 Average Difference: -0.004 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 1.069 ppm Count: 64 Average Difference: 0.161 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 63 Average Difference: -0.029 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 55 Average Difference: -0.349 +/- 1.551 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 62 Average Difference: -0.074 +/- 0.601 ppm