For BMRB entry 25790: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.421 0.026 RESID 2 (Q): C 176.144 176.144 175.443 0.701 RESID 2 (Q): CA 56.209 56.209 55.969 0.240 RESID 2 (Q): CB 29.459 29.459 29.186 0.273 RESID 3 (Q): N 122.052 122.052 125.571 -3.519 RESID 3 (Q): HA 4.323 4.323 4.404 -0.081 RESID 3 (Q): C 176.988 176.988 177.078 -0.090 RESID 3 (Q): CA 57.403 57.403 55.727 1.676 RESID 3 (Q): CB 29.239 29.239 28.971 0.268 RESID 3 (Q): H 8.780 8.780 8.995 -0.215 RESID 4 (K): N 121.855 121.855 118.968 2.887 RESID 4 (K): HA 4.004 4.004 4.133 -0.129 RESID 4 (K): C 177.638 177.638 178.870 -1.232 RESID 4 (K): CA 60.239 60.239 59.340 0.899 RESID 4 (K): CB 32.699 32.699 32.130 0.569 RESID 4 (K): H 8.528 8.528 8.399 0.129 RESID 5 (Q): N 116.397 116.397 117.193 -0.796 RESID 5 (Q): HA 3.941 3.941 4.039 -0.098 RESID 5 (Q): C 178.761 178.761 177.969 0.792 RESID 5 (Q): CA 59.349 59.349 58.315 1.034 RESID 5 (Q): CB 27.950 27.950 27.649 0.301 RESID 5 (Q): H 8.223 8.223 8.487 -0.264 RESID 6 (Q): N 119.262 119.262 118.953 0.309 RESID 6 (Q): HA 4.128 4.128 4.097 0.031 RESID 6 (Q): C 179.018 179.018 178.484 0.534 RESID 6 (Q): CA 59.089 59.089 58.546 0.543 RESID 6 (Q): CB 28.710 28.710 28.421 0.289 RESID 6 (Q): H 7.848 7.848 7.816 0.032 RESID 7 (I): N 121.296 121.296 120.139 1.157 RESID 7 (I): HA 3.583 3.583 3.718 -0.135 RESID 7 (I): C 177.833 177.833 177.949 -0.116 RESID 7 (I): CA 65.129 65.129 65.099 0.030 RESID 7 (I): CB 38.206 38.206 37.713 0.493 RESID 7 (I): H 8.095 8.095 7.590 0.505 RESID 8 (M): N 117.603 117.603 118.823 -1.220 RESID 8 (M): HA 3.985 3.985 4.048 -0.063 RESID 8 (M): C 177.355 177.355 178.470 -1.115 RESID 8 (M): CA 59.932 59.932 59.372 0.560 RESID 8 (M): CB 32.721 32.721 32.063 0.658 RESID 8 (M): H 8.672 8.672 7.501 1.171 RESID 9 (A): N 118.774 118.774 121.678 -2.904 RESID 9 (A): HA 4.046 4.046 4.036 0.010 RESID 9 (A): C 180.546 180.546 179.221 1.325 RESID 9 (A): CA 55.385 55.385 55.027 0.358 RESID 9 (A): CB 17.898 17.898 17.935 -0.037 RESID 9 (A): H 7.795 7.795 7.907 -0.112 RESID 10 (A): N 120.854 120.854 121.853 -0.999 RESID 10 (A): HA 4.205 4.205 3.983 0.222 RESID 10 (A): C 181.200 181.200 179.500 1.700 RESID 10 (A): CA 55.012 55.012 54.844 0.168 RESID 10 (A): CB 19.261 19.261 18.472 0.789 RESID 10 (A): H 7.438 7.438 7.830 -0.392 RESID 11 (L): N 120.775 120.775 118.521 2.254 RESID 11 (L): HA 3.748 3.748 3.731 0.017 RESID 11 (L): C 179.041 179.041 179.138 -0.097 RESID 11 (L): CA 58.346 58.346 57.741 0.605 RESID 11 (L): CB 39.977 39.977 41.257 -1.280 RESID 11 (L): H 8.757 8.757 8.419 0.338 RESID 12 (N): N 116.313 116.313 118.665 -2.352 RESID 12 (N): HA 4.564 4.564 4.393 0.171 RESID 12 (N): C 178.900 178.900 177.588 1.312 RESID 12 (N): CA 54.065 54.065 56.776 -2.711 RESID 12 (N): CB 36.993 36.993 38.671 -1.678 RESID 12 (N): H 8.850 8.850 8.188 0.662 RESID 13 (S): N 114.747 114.747 115.394 -0.647 RESID 13 (S): HA 4.370 4.370 4.143 0.227 RESID 13 (S): C 176.515 176.515 176.223 0.292 RESID 13 (S): CA 61.141 61.141 61.025 0.116 RESID 13 (S): CB 63.044 63.044 63.100 -0.056 RESID 13 (S): H 7.672 7.672 7.691 -0.019 RESID 14 (Q): N 119.954 119.954 117.989 1.965 RESID 14 (Q): HA 4.218 4.218 4.144 0.074 RESID 14 (Q): C 178.208 178.208 177.486 0.722 RESID 14 (Q): CA 57.749 57.749 57.780 -0.031 RESID 14 (Q): CB 28.700 28.700 29.198 -0.498 RESID 14 (Q): H 7.573 7.573 7.702 -0.129 RESID 15 (T): N 107.493 107.493 107.460 0.033 RESID 15 (T): HA 3.899 3.899 4.311 -0.412 RESID 15 (T): C 174.683 174.683 174.994 -0.311 RESID 15 (T): CA 61.551 61.551 60.915 0.636 RESID 15 (T): CB 69.226 69.226 69.751 -0.525 RESID 15 (T): H 7.741 7.741 7.825 -0.084 RESID 16 (A): N 124.034 124.034 126.413 -2.379 RESID 16 (A): HA 4.135 4.135 4.015 0.120 RESID 16 (A): C 179.899 179.899 178.499 1.400 RESID 16 (A): CA 56.207 56.207 55.802 0.405 RESID 16 (A): CB 18.724 18.724 17.936 0.788 RESID 16 (A): H 6.873 6.873 7.634 -0.761 RESID 17 (V): N 117.150 117.150 118.508 -1.358 RESID 17 (V): HA 3.714 3.714 3.808 -0.094 RESID 17 (V): C 178.537 178.537 177.430 1.107 RESID 17 (V): CA 66.508 66.508 64.831 1.677 RESID 17 (V): CB 31.693 31.693 31.026 0.667 RESID 17 (V): H 8.162 8.162 8.387 -0.225 RESID 18 (Q): N 119.489 119.489 120.641 -1.152 RESID 18 (Q): HA 4.057 4.057 4.024 0.033 RESID 18 (Q): C 180.429 180.429 178.546 1.883 RESID 18 (Q): CA 59.699 59.699 59.237 0.462 RESID 18 (Q): CB 29.186 29.186 28.357 0.829 RESID 18 (Q): H 8.451 8.451 8.113 0.338 RESID 19 (F): N 117.940 117.940 117.695 0.245 RESID 19 (F): HA 4.830 4.830 4.602 0.228 RESID 19 (F): C 177.858 177.858 177.900 -0.042 RESID 19 (F): CA 57.029 57.029 57.881 -0.852 RESID 19 (F): CB 35.905 35.905 38.551 -2.646 RESID 19 (F): H 8.924 8.924 8.461 0.463 RESID 20 (Q): N 120.297 120.297 121.394 -1.097 RESID 20 (Q): HA 4.106 4.106 3.941 0.165 RESID 20 (Q): C 178.986 178.986 178.183 0.803 RESID 20 (Q): CA 59.563 59.563 59.830 -0.267 RESID 20 (Q): CB 27.895 27.895 28.604 -0.709 RESID 20 (Q): H 8.264 8.264 8.284 -0.020 RESID 21 (Q): N 118.595 118.595 117.588 1.007 RESID 21 (Q): HA 4.082 4.082 4.069 0.013 RESID 21 (Q): C 178.806 178.806 178.626 0.180 RESID 21 (Q): CA 59.170 59.170 58.752 0.418 RESID 21 (Q): CB 28.196 28.196 28.514 -0.318 RESID 21 (Q): H 8.527 8.527 8.077 0.450 RESID 22 (Y): N 119.594 119.594 120.657 -1.063 RESID 22 (Y): HA 4.247 4.247 4.124 0.123 RESID 22 (Y): C 177.789 177.789 176.923 0.866 RESID 22 (Y): CA 61.712 61.712 60.878 0.834 RESID 22 (Y): CB 38.724 38.724 38.356 0.368 RESID 22 (Y): H 7.843 7.843 7.564 0.279 RESID 23 (A): N 120.663 120.663 121.022 -0.359 RESID 23 (A): HA 3.857 3.857 3.683 0.174 RESID 23 (A): C 179.319 179.319 179.084 0.235 RESID 23 (A): CA 55.589 55.589 54.831 0.758 RESID 23 (A): CB 18.482 18.482 17.991 0.491 RESID 23 (A): H 8.612 8.612 8.635 -0.023 RESID 24 (A): N 119.002 119.002 119.518 -0.516 RESID 24 (A): HA 3.938 3.938 4.063 -0.125 RESID 24 (A): C 178.987 178.987 178.723 0.264 RESID 24 (A): CA 54.317 54.317 54.308 0.009 RESID 24 (A): CB 17.891 17.891 18.465 -0.574 RESID 24 (A): H 8.168 8.168 8.115 0.053 RESID 25 (Q): N 115.599 115.599 116.480 -0.881 RESID 25 (Q): HA 4.004 4.004 4.040 -0.036 RESID 25 (Q): C 177.818 177.818 177.507 0.311 RESID 25 (Q): CA 57.454 57.454 58.114 -0.660 RESID 25 (Q): CB 28.455 28.455 28.706 -0.251 RESID 25 (Q): H 7.300 7.300 7.490 -0.190 RESID 26 (Q): N 116.989 116.989 116.886 0.103 RESID 26 (Q): HA 3.704 3.704 3.958 -0.254 RESID 26 (Q): C 175.979 175.979 176.099 -0.120 RESID 26 (Q): CA 56.788 56.788 57.012 -0.224 RESID 26 (Q): CB 29.080 29.080 29.806 -0.726 RESID 26 (Q): H 7.401 7.401 7.219 0.182 RESID 27 (Y): N 114.712 114.712 117.841 -3.129 RESID 27 (Y): HA 5.078 5.078 4.975 0.103 RESID 27 (Y): C 172.931 172.931 173.699 -0.768 RESID 27 (Y): CA 55.167 55.167 54.108 1.059 RESID 27 (Y): CB 39.660 39.660 38.057 1.603 RESID 27 (Y): H 7.675 7.675 8.282 -0.607 RESID 28 (P): HA 4.362 4.362 4.468 -0.106 RESID 28 (P): C 179.333 179.333 177.876 1.457 RESID 28 (P): CA 64.394 64.394 63.969 0.425 RESID 28 (P): CB 31.254 31.254 32.488 -1.234 RESID 29 (G): N 110.091 110.091 112.484 -2.393 RESID 29 (G): C 173.218 173.218 174.348 -1.130 RESID 29 (G): CA 45.912 45.912 45.215 0.697 RESID 29 (G): H 8.826 8.826 8.696 0.130 RESID 30 (N): N 118.603 118.603 121.304 -2.701 RESID 30 (N): HA 4.999 4.999 5.021 -0.022 RESID 30 (N): C 173.977 173.977 174.396 -0.419 RESID 30 (N): CA 51.185 51.185 51.910 -0.725 RESID 30 (N): CB 38.426 38.426 38.642 -0.216 RESID 30 (N): H 7.293 7.293 7.801 -0.508 RESID 31 (Y): N 125.240 125.240 125.779 -0.539 RESID 31 (Y): HA 3.898 3.898 4.271 -0.373 RESID 31 (Y): C 177.343 177.343 176.509 0.834 RESID 31 (Y): CA 61.811 61.811 62.292 -0.481 RESID 31 (Y): CB 38.357 38.357 38.877 -0.520 RESID 31 (Y): H 8.509 8.509 8.310 0.199 RESID 32 (E): N 118.993 118.993 117.493 1.500 RESID 32 (E): HA 3.900 3.900 3.732 0.168 RESID 32 (E): C 179.549 179.549 178.779 0.770 RESID 32 (E): CA 60.112 60.112 59.303 0.809 RESID 32 (E): CB 29.168 29.168 28.220 0.948 RESID 32 (E): H 8.714 8.714 8.893 -0.179 RESID 33 (Q): N 117.037 117.037 118.992 -1.955 RESID 33 (Q): HA 3.733 3.733 3.989 -0.256 RESID 33 (Q): C 179.119 179.119 178.779 0.340 RESID 33 (Q): CA 57.702 57.702 58.407 -0.706 RESID 33 (Q): CB 27.626 27.626 28.043 -0.417 RESID 33 (Q): H 7.536 7.536 7.691 -0.155 RESID 34 (Q): N 117.723 117.723 119.692 -1.969 RESID 34 (Q): HA 3.811 3.811 4.071 -0.260 RESID 34 (Q): C 177.634 177.634 178.585 -0.951 RESID 34 (Q): CA 60.165 60.165 59.654 0.511 RESID 34 (Q): CB 27.501 27.501 28.501 -1.000 RESID 34 (Q): H 7.968 7.968 8.468 -0.500 RESID 35 (Q): N 115.293 115.293 118.474 -3.181 RESID 35 (Q): HA 3.791 3.791 4.042 -0.251 RESID 35 (Q): C 178.757 178.757 178.636 0.121 RESID 35 (Q): CA 58.610 58.610 58.200 0.410 RESID 35 (Q): CB 28.205 28.205 28.213 -0.008 RESID 35 (Q): H 7.870 7.870 7.608 0.262 RESID 36 (I): N 120.769 120.769 120.908 -0.139 RESID 36 (I): HA 3.564 3.564 3.678 -0.114 RESID 36 (I): C 178.273 178.273 178.150 0.123 RESID 36 (I): CA 65.236 65.236 65.112 0.123 RESID 36 (I): CB 38.373 38.373 37.764 0.609 RESID 36 (I): H 7.503 7.503 7.576 -0.073 RESID 37 (L): N 121.056 121.056 122.039 -0.983 RESID 37 (L): HA 4.309 4.309 4.114 0.195 RESID 37 (L): C 178.348 178.348 178.479 -0.131 RESID 37 (L): CA 57.734 57.734 58.128 -0.394 RESID 37 (L): CB 41.516 41.516 41.950 -0.434 RESID 37 (L): H 7.678 7.678 8.253 -0.575 RESID 38 (I): N 119.334 119.334 118.872 0.462 RESID 38 (I): HA 3.341 3.341 3.490 -0.149 RESID 38 (I): C 177.371 177.371 177.859 -0.488 RESID 38 (I): CA 67.085 67.085 65.650 1.435 RESID 38 (I): CB 38.349 38.349 37.552 0.797 RESID 38 (I): H 8.702 8.702 7.964 0.738 RESID 39 (R): N 117.798 117.798 120.260 -2.462 RESID 39 (R): HA 4.215 4.215 4.098 0.117 RESID 39 (R): C 179.555 179.555 178.702 0.853 RESID 39 (R): CA 59.459 59.459 59.669 -0.210 RESID 39 (R): CB 29.752 29.752 30.005 -0.253 RESID 39 (R): H 7.739 7.739 8.084 -0.345 RESID 40 (Q): N 119.432 119.432 119.161 0.271 RESID 40 (Q): HA 4.137 4.137 4.125 0.012 RESID 40 (Q): C 179.522 179.522 178.438 1.084 RESID 40 (Q): CA 59.260 59.260 58.784 0.476 RESID 40 (Q): CB 28.358 28.358 28.693 -0.335 RESID 40 (Q): H 7.811 7.811 7.570 0.241 RESID 41 (L): N 121.592 121.592 120.466 1.126 RESID 41 (L): HA 3.687 3.687 3.723 -0.036 RESID 41 (L): C 178.974 178.974 179.100 -0.126 RESID 41 (L): CA 57.963 57.963 57.770 0.193 RESID 41 (L): CB 39.852 39.852 41.081 -1.229 RESID 41 (L): H 8.648 8.648 8.181 0.467 RESID 42 (Q): N 119.054 119.054 117.763 1.291 RESID 42 (Q): HA 4.544 4.544 4.197 0.347 RESID 42 (Q): C 180.176 180.176 178.573 1.603 RESID 42 (Q): CA 59.234 59.234 59.386 -0.152 RESID 42 (Q): CB 27.920 27.920 28.623 -0.704 RESID 42 (Q): H 8.641 8.641 8.440 0.201 RESID 43 (E): N 121.517 121.517 120.427 1.090 RESID 43 (E): HA 4.236 4.236 4.039 0.197 RESID 43 (E): C 179.721 179.721 178.803 0.918 RESID 43 (E): CA 59.667 59.667 59.253 0.414 RESID 43 (E): CB 29.258 29.258 29.587 -0.329 RESID 43 (E): H 8.111 8.111 7.692 0.419 RESID 44 (Q): N 119.240 119.240 119.215 0.025 RESID 44 (Q): HA 4.116 4.116 4.209 -0.093 RESID 44 (Q): C 179.012 179.012 178.108 0.904 RESID 44 (Q): CA 59.149 59.149 58.716 0.433 RESID 44 (Q): CB 28.854 28.854 28.850 0.004 RESID 44 (Q): H 8.372 8.372 8.148 0.224 RESID 45 (H): N 121.705 121.705 119.709 1.996 RESID 45 (H): HA 4.280 4.280 4.381 -0.101 RESID 45 (H): C 176.395 176.395 177.220 -0.825 RESID 45 (H): CA 60.359 60.359 59.805 0.554 RESID 45 (H): CB 32.325 32.325 30.240 2.085 RESID 45 (H): H 9.472 9.472 8.434 1.038 RESID 46 (Y): N 119.039 119.039 120.060 -1.021 RESID 46 (Y): HA 3.849 3.849 4.277 -0.428 RESID 46 (Y): C 176.664 176.664 177.945 -1.281 RESID 46 (Y): CA 62.251 62.251 62.459 -0.208 RESID 46 (Y): CB 37.672 37.672 38.419 -0.747 RESID 46 (Y): H 8.253 8.253 8.324 -0.071 RESID 47 (Q): N 116.407 116.407 117.911 -1.504 RESID 47 (Q): HA 3.784 3.784 3.937 -0.153 RESID 47 (Q): C 179.048 179.048 178.098 0.950 RESID 47 (Q): CA 58.949 58.949 59.067 -0.118 RESID 47 (Q): CB 28.181 28.181 28.372 -0.191 RESID 47 (Q): H 7.814 7.814 7.850 -0.036 RESID 48 (Q): N 119.803 119.803 120.056 -0.253 RESID 48 (Q): HA 3.977 3.977 3.969 0.008 RESID 48 (Q): C 177.741 177.741 178.231 -0.490 RESID 48 (Q): CA 58.314 58.314 58.891 -0.577 RESID 48 (Q): CB 28.328 28.328 28.613 -0.285 RESID 48 (Q): H 8.645 8.645 7.624 1.021 RESID 49 (Y): N 121.342 121.342 121.193 0.149 RESID 49 (Y): HA 3.640 3.640 4.150 -0.510 RESID 49 (Y): C 176.021 176.021 177.879 -1.858 RESID 49 (Y): CA 62.109 62.109 61.686 0.423 RESID 49 (Y): CB 38.907 38.907 38.328 0.579 RESID 49 (Y): H 9.105 9.105 8.570 0.535 RESID 50 (M): N 115.522 115.522 118.153 -2.631 RESID 50 (M): HA 4.040 4.040 3.997 0.043 RESID 50 (M): C 179.841 179.841 178.405 1.436 RESID 50 (M): CA 56.623 56.623 58.732 -2.109 RESID 50 (M): CB 30.099 30.099 32.475 -2.376 RESID 50 (M): H 8.060 8.060 8.083 -0.023 RESID 51 (Q): N 118.942 118.942 117.878 1.064 RESID 51 (Q): HA 4.065 4.065 3.986 0.079 RESID 51 (Q): C 178.707 178.707 178.579 0.128 RESID 51 (Q): CA 58.941 58.941 58.969 -0.028 RESID 51 (Q): CB 28.489 28.489 28.194 0.295 RESID 51 (Q): H 7.830 7.830 7.863 -0.033 RESID 52 (Q): N 119.210 119.210 120.386 -1.176 RESID 52 (Q): HA 4.057 4.057 4.039 0.018 RESID 52 (Q): C 178.738 178.738 178.426 0.312 RESID 52 (Q): CA 58.749 58.749 58.899 -0.150 RESID 52 (Q): CB 28.403 28.403 28.498 -0.095 RESID 52 (Q): H 8.187 8.187 8.056 0.131 RESID 53 (L): N 121.233 121.233 119.603 1.630 RESID 53 (L): HA 3.841 3.841 3.840 0.001 RESID 53 (L): C 179.191 179.191 178.765 0.426 RESID 53 (L): CA 57.745 57.745 57.515 0.230 RESID 53 (L): CB 41.866 41.866 41.639 0.227 RESID 53 (L): H 8.441 8.441 7.885 0.556 RESID 54 (Y): N 118.505 118.505 119.475 -0.970 RESID 54 (Y): HA 4.318 4.318 3.995 0.323 RESID 54 (Y): C 177.535 177.535 177.160 0.375 RESID 54 (Y): CA 60.477 60.477 62.007 -1.530 RESID 54 (Y): CB 37.786 37.786 38.018 -0.232 RESID 54 (Y): H 7.819 7.819 7.888 -0.069 RESID 55 (Q): N 117.299 117.299 118.112 -0.813 RESID 55 (Q): HA 3.899 3.899 3.618 0.281 RESID 55 (Q): C 179.041 179.041 178.275 0.766 RESID 55 (Q): CA 58.709 58.709 58.504 0.205 RESID 55 (Q): CB 28.215 28.215 28.581 -0.366 RESID 55 (Q): H 7.735 7.735 7.543 0.192 RESID 56 (V): N 120.879 120.879 120.780 0.099 RESID 56 (V): HA 3.792 3.792 3.606 0.186 RESID 56 (V): C 178.262 178.262 178.104 0.158 RESID 56 (V): CA 65.942 65.942 66.270 -0.328 RESID 56 (V): CB 31.879 31.879 30.738 1.141 RESID 56 (V): H 8.014 8.014 8.023 -0.009 RESID 57 (Q): N 120.513 120.513 119.159 1.354 RESID 57 (Q): HA 4.060 4.060 4.005 0.055 RESID 57 (Q): C 178.772 178.772 179.062 -0.290 RESID 57 (Q): CA 58.616 58.616 59.116 -0.500 RESID 57 (Q): CB 27.985 27.985 28.486 -0.501 RESID 57 (Q): H 8.103 8.103 8.122 -0.019 RESID 58 (L): N 121.244 121.244 119.354 1.890 RESID 58 (L): HA 4.005 4.005 3.897 0.108 RESID 58 (L): C 179.134 179.134 178.606 0.528 RESID 58 (L): CA 57.506 57.506 57.274 0.232 RESID 58 (L): CB 41.803 41.803 41.262 0.541 RESID 58 (L): H 8.176 8.176 7.641 0.535 RESID 59 (A): N 121.608 121.608 122.019 -0.411 RESID 59 (A): HA 4.165 4.165 3.845 0.320 RESID 59 (A): C 180.497 180.497 179.860 0.637 RESID 59 (A): CA 54.582 54.582 55.231 -0.649 RESID 59 (A): CB 18.053 18.053 17.969 0.084 RESID 59 (A): H 7.833 7.833 8.194 -0.361 RESID 60 (Q): N 118.335 118.335 117.462 0.873 RESID 60 (Q): HA 4.148 4.148 3.929 0.219 RESID 60 (Q): C 178.334 178.334 178.855 -0.521 RESID 60 (Q): CA 57.977 57.977 58.806 -0.829 RESID 60 (Q): CB 28.435 28.435 28.647 -0.212 RESID 60 (Q): H 8.081 8.081 8.091 -0.010 RESID 61 (Q): N 120.206 120.206 119.000 1.206 RESID 61 (Q): HA 4.162 4.162 3.954 0.208 RESID 61 (Q): C 178.002 178.002 178.499 -0.497 RESID 61 (Q): CA 57.905 57.905 59.069 -1.164 RESID 61 (Q): CB 28.579 28.579 28.694 -0.115 RESID 61 (Q): H 8.111 8.111 7.977 0.134 RESID 62 (Q): N 118.980 118.980 117.761 1.219 RESID 62 (Q): HA 4.129 4.129 4.074 0.055 RESID 62 (Q): C 177.624 177.624 178.172 -0.548 RESID 62 (Q): CA 57.636 57.636 58.490 -0.854 RESID 62 (Q): CB 28.636 28.636 28.144 0.492 RESID 62 (Q): H 8.203 8.203 8.349 -0.146 RESID 63 (A): N 122.712 122.712 122.471 0.241 RESID 63 (A): HA 4.206 4.206 4.129 0.077 RESID 63 (A): C 178.922 178.922 178.453 0.469 RESID 63 (A): CA 53.896 53.896 54.437 -0.541 RESID 63 (A): CB 18.459 18.459 18.099 0.360 RESID 63 (A): H 8.004 8.004 7.911 0.093 RESID 64 (A): N 120.813 120.813 120.040 0.773 RESID 64 (A): HA 4.232 4.232 4.231 0.001 RESID 64 (A): C 178.732 178.732 178.494 0.238 RESID 64 (A): CA 53.516 53.516 53.650 -0.134 RESID 64 (A): CB 18.630 18.630 19.434 -0.804 RESID 64 (A): H 7.837 7.837 7.602 0.235 RESID 65 (L): N 119.196 119.196 118.016 1.180 RESID 65 (L): HA 4.257 4.257 4.314 -0.057 RESID 65 (L): C 178.038 178.038 177.501 0.537 RESID 65 (L): CA 55.822 55.822 55.441 0.381 RESID 65 (L): CB 42.264 42.264 42.825 -0.561 RESID 65 (L): H 7.765 7.765 7.413 0.352 RESID 66 (Q): N 119.365 119.365 114.773 4.592 RESID 66 (Q): HA 4.275 4.275 3.986 0.289 RESID 66 (Q): C 176.120 176.120 175.909 0.211 RESID 66 (Q): CA 56.067 56.067 56.953 -0.886 RESID 66 (Q): CB 29.132 29.132 26.119 3.013 RESID 66 (Q): H 7.967 7.967 8.247 -0.280 RESID 67 (K): N 121.521 121.521 116.416 5.105 RESID 67 (K): HA 4.309 4.309 4.352 -0.043 RESID 67 (K): C 176.437 176.437 175.732 0.705 RESID 67 (K): CA 56.389 56.389 56.297 0.091 RESID 67 (K): CB 33.041 33.041 32.378 0.663 RESID 67 (K): H 8.053 8.053 8.246 -0.193 RESID 68 (Q): N 121.970 121.970 118.533 3.437 RESID 68 (Q): HA 4.339 4.339 4.397 -0.058 RESID 68 (Q): C 175.120 175.120 174.407 0.713 RESID 68 (Q): CA 56.000 56.000 55.053 0.947 RESID 68 (Q): CB 29.498 29.498 31.517 -2.019 RESID 68 (Q): H 8.314 8.314 7.572 0.742 N HA C CA CB H RESID 3 (Q): -3.519 -0.081 -0.090 1.676 0.268 -0.215 RESID 4 (K): 2.887 -0.129 -1.232 0.899 0.569 0.129 RESID 5 (Q): -0.796 -0.098 0.792 1.034 0.301 -0.264 RESID 6 (Q): 0.309 0.031 0.534 0.543 0.289 0.032 RESID 7 (I): 1.157 -0.135 -0.116 0.030 0.493 0.505 RESID 8 (M): -1.220 -0.063 -1.115 0.560 0.658 1.171 RESID 9 (A): -2.904 0.010 1.325 0.358 -0.037 -0.112 RESID 10 (A): -0.999 0.222 1.700 0.168 0.789 -0.392 RESID 11 (L): 2.254 0.017 -0.097 0.605 -1.280 0.338 RESID 12 (N): -2.352 0.171 1.312 -2.711 -1.678 0.662 RESID 13 (S): -0.647 0.227 0.292 0.116 -0.056 -0.019 RESID 14 (Q): 1.965 0.074 0.722 -0.031 -0.498 -0.129 RESID 15 (T): 0.033 -0.412 -0.311 0.636 -0.525 -0.084 RESID 16 (A): -2.379 0.120 1.400 0.405 0.788 -0.761 RESID 17 (V): -1.358 -0.094 1.107 1.677 0.667 -0.225 RESID 18 (Q): -1.152 0.033 1.883 0.462 0.829 0.338 RESID 19 (F): 0.245 0.228 -0.042 -0.852 -2.646 0.463 RESID 20 (Q): -1.097 0.165 0.803 -0.267 -0.709 -0.020 RESID 21 (Q): 1.007 0.013 0.180 0.418 -0.318 0.450 RESID 22 (Y): -1.063 0.123 0.866 0.834 0.368 0.279 RESID 23 (A): -0.359 0.174 0.235 0.758 0.491 -0.023 RESID 24 (A): -0.516 -0.125 0.264 0.009 -0.574 0.053 RESID 25 (Q): -0.881 -0.036 0.311 -0.660 -0.251 -0.190 RESID 26 (Q): 0.103 -0.254 -0.120 -0.224 -0.726 0.182 RESID 27 (Y): -3.129 0.103 -0.768 1.059 1.603 -0.607 RESID 28 (P): ----- -0.106 1.457 0.425 -1.234 ----- RESID 29 (G): -2.393 ----- -1.130 0.697 ----- 0.130 RESID 30 (N): -2.701 -0.022 -0.419 -0.725 -0.216 -0.508 RESID 31 (Y): -0.539 -0.373 0.834 -0.481 -0.520 0.199 RESID 32 (E): 1.500 0.168 0.770 0.809 0.948 -0.179 RESID 33 (Q): -1.955 -0.256 0.340 -0.706 -0.417 -0.155 RESID 34 (Q): -1.969 -0.260 -0.951 0.511 -1.000 -0.500 RESID 35 (Q): -3.181 -0.251 0.121 0.410 -0.008 0.262 RESID 36 (I): -0.139 -0.114 0.123 0.123 0.609 -0.073 RESID 37 (L): -0.983 0.195 -0.131 -0.394 -0.434 -0.575 RESID 38 (I): 0.462 -0.149 -0.488 1.435 0.797 0.738 RESID 39 (R): -2.462 0.117 0.853 -0.210 -0.253 -0.345 RESID 40 (Q): 0.271 0.012 1.084 0.476 -0.335 0.241 RESID 41 (L): 1.126 -0.036 -0.126 0.193 -1.229 0.467 RESID 42 (Q): 1.291 0.347 1.603 -0.152 -0.704 0.201 RESID 43 (E): 1.090 0.197 0.918 0.414 -0.329 0.419 RESID 44 (Q): 0.025 -0.093 0.904 0.433 0.004 0.224 RESID 45 (H): 1.996 -0.101 -0.825 0.554 2.085 1.038 RESID 46 (Y): -1.021 -0.428 -1.281 -0.208 -0.747 -0.071 RESID 47 (Q): -1.504 -0.153 0.950 -0.118 -0.191 -0.036 RESID 48 (Q): -0.253 0.008 -0.490 -0.577 -0.285 1.021 RESID 49 (Y): 0.149 -0.510 -1.858 0.423 0.579 0.535 RESID 50 (M): -2.631 0.043 1.436 -2.109 -2.376 -0.023 RESID 51 (Q): 1.064 0.079 0.128 -0.028 0.295 -0.033 RESID 52 (Q): -1.176 0.018 0.312 -0.150 -0.095 0.131 RESID 53 (L): 1.630 0.001 0.426 0.230 0.227 0.556 RESID 54 (Y): -0.970 0.323 0.375 -1.530 -0.232 -0.069 RESID 55 (Q): -0.813 0.281 0.766 0.205 -0.366 0.192 RESID 56 (V): 0.099 0.186 0.158 -0.328 1.141 -0.009 RESID 57 (Q): 1.354 0.055 -0.290 -0.500 -0.501 -0.019 RESID 58 (L): 1.890 0.108 0.528 0.232 0.541 0.535 RESID 59 (A): -0.411 0.320 0.637 -0.649 0.084 -0.361 RESID 60 (Q): 0.873 0.219 -0.521 -0.829 -0.212 -0.010 RESID 61 (Q): 1.206 0.208 -0.497 -1.164 -0.115 0.134 RESID 62 (Q): 1.219 0.055 -0.548 -0.854 0.492 -0.146 RESID 63 (A): 0.241 0.077 0.469 -0.541 0.360 0.093 RESID 64 (A): 0.773 0.001 0.238 -0.134 -0.804 0.235 RESID 65 (L): 1.180 -0.057 0.537 0.381 -0.561 0.352 RESID 66 (Q): 4.592 0.289 0.211 -0.886 3.013 -0.280 RESID 67 (K): 5.105 -0.043 0.705 0.091 0.663 -0.193 RESID 68 (Q): 3.437 -0.058 0.713 0.947 -2.019 0.742 DATA CS_STAT_INFO N RMS: 1.789 ppm Count: 65 Average Difference: 0.107 +/- 1.800 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 68 Average Difference: -0.018 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 67 Average Difference: -0.277 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 0.774 ppm Count: 67 Average Difference: -0.052 +/- 0.778 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 66 Average Difference: 0.065 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.402 ppm Count: 65 Average Difference: -0.099 +/- 0.393 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.499 -0.052 RESID 2 (Q): C 176.144 176.144 176.211 -0.067 RESID 2 (Q): CA 56.209 56.209 56.123 0.086 RESID 2 (Q): CB 29.459 29.459 29.497 -0.038 RESID 3 (Q): N 122.052 122.052 121.601 0.451 RESID 3 (Q): HA 4.323 4.323 4.376 -0.053 RESID 3 (Q): C 176.988 176.988 175.994 0.994 RESID 3 (Q): CA 57.403 57.403 55.321 2.082 RESID 3 (Q): CB 29.239 29.239 26.985 2.254 RESID 3 (Q): H 8.780 8.780 8.487 0.293 RESID 4 (K): N 121.855 121.855 122.772 -0.917 RESID 4 (K): HA 4.004 4.004 3.977 0.027 RESID 4 (K): C 177.638 177.638 177.882 -0.244 RESID 4 (K): CA 60.239 60.239 59.609 0.630 RESID 4 (K): CB 32.699 32.699 32.251 0.448 RESID 4 (K): H 8.528 8.528 7.984 0.544 RESID 5 (Q): N 116.397 116.397 119.028 -2.631 RESID 5 (Q): HA 3.941 3.941 3.999 -0.058 RESID 5 (Q): C 178.761 178.761 178.223 0.538 RESID 5 (Q): CA 59.349 59.349 58.475 0.874 RESID 5 (Q): CB 27.950 27.950 28.073 -0.123 RESID 5 (Q): H 8.223 8.223 8.301 -0.078 RESID 6 (Q): N 119.262 119.262 118.736 0.526 RESID 6 (Q): HA 4.128 4.128 4.057 0.071 RESID 6 (Q): C 179.018 179.018 178.559 0.459 RESID 6 (Q): CA 59.089 59.089 58.805 0.284 RESID 6 (Q): CB 28.710 28.710 28.267 0.443 RESID 6 (Q): H 7.848 7.848 7.870 -0.022 RESID 7 (I): N 121.296 121.296 120.102 1.194 RESID 7 (I): HA 3.583 3.583 3.664 -0.081 RESID 7 (I): C 177.833 177.833 177.983 -0.150 RESID 7 (I): CA 65.129 65.129 65.011 0.118 RESID 7 (I): CB 38.206 38.206 37.619 0.587 RESID 7 (I): H 8.095 8.095 7.343 0.752 RESID 8 (M): N 117.603 117.603 118.828 -1.225 RESID 8 (M): HA 3.985 3.985 3.949 0.036 RESID 8 (M): C 177.355 177.355 178.237 -0.882 RESID 8 (M): CA 59.932 59.932 59.320 0.612 RESID 8 (M): CB 32.721 32.721 32.077 0.645 RESID 8 (M): H 8.672 8.672 7.612 1.060 RESID 9 (A): N 118.774 118.774 121.596 -2.822 RESID 9 (A): HA 4.046 4.046 3.958 0.088 RESID 9 (A): C 180.546 180.546 179.298 1.248 RESID 9 (A): CA 55.385 55.385 55.096 0.288 RESID 9 (A): CB 17.898 17.898 17.864 0.034 RESID 9 (A): H 7.795 7.795 8.327 -0.532 RESID 10 (A): N 120.854 120.854 121.535 -0.681 RESID 10 (A): HA 4.205 4.205 4.016 0.189 RESID 10 (A): C 181.200 181.200 179.648 1.552 RESID 10 (A): CA 55.012 55.012 54.823 0.189 RESID 10 (A): CB 19.261 19.261 18.247 1.014 RESID 10 (A): H 7.438 7.438 7.724 -0.286 RESID 11 (L): N 120.775 120.775 118.599 2.176 RESID 11 (L): HA 3.748 3.748 3.708 0.040 RESID 11 (L): C 179.041 179.041 179.379 -0.338 RESID 11 (L): CA 58.346 58.346 57.783 0.563 RESID 11 (L): CB 39.977 39.977 41.411 -1.434 RESID 11 (L): H 8.757 8.757 8.241 0.516 RESID 12 (N): N 116.313 116.313 117.955 -1.642 RESID 12 (N): HA 4.564 4.564 4.437 0.127 RESID 12 (N): C 178.900 178.900 177.733 1.167 RESID 12 (N): CA 54.065 54.065 55.525 -1.460 RESID 12 (N): CB 36.993 36.993 37.657 -0.664 RESID 12 (N): H 8.850 8.850 8.588 0.262 RESID 13 (S): N 114.747 114.747 115.564 -0.817 RESID 13 (S): HA 4.370 4.370 4.148 0.222 RESID 13 (S): C 176.515 176.515 176.174 0.341 RESID 13 (S): CA 61.141 61.141 61.264 -0.123 RESID 13 (S): CB 63.044 63.044 62.975 0.069 RESID 13 (S): H 7.672 7.672 7.836 -0.164 RESID 14 (Q): N 119.954 119.954 117.668 2.286 RESID 14 (Q): HA 4.218 4.218 4.154 0.064 RESID 14 (Q): C 178.208 178.208 177.220 0.988 RESID 14 (Q): CA 57.749 57.749 58.008 -0.259 RESID 14 (Q): CB 28.700 28.700 29.245 -0.545 RESID 14 (Q): H 7.573 7.573 7.428 0.145 RESID 15 (T): N 107.493 107.493 107.507 -0.014 RESID 15 (T): HA 3.899 3.899 4.273 -0.374 RESID 15 (T): C 174.683 174.683 175.213 -0.530 RESID 15 (T): CA 61.551 61.551 61.020 0.531 RESID 15 (T): CB 69.226 69.226 69.678 -0.452 RESID 15 (T): H 7.741 7.741 7.298 0.443 RESID 16 (A): N 124.034 124.034 125.933 -1.899 RESID 16 (A): HA 4.135 4.135 3.984 0.151 RESID 16 (A): C 179.899 179.899 178.908 0.991 RESID 16 (A): CA 56.207 56.207 55.556 0.651 RESID 16 (A): CB 18.724 18.724 17.761 0.964 RESID 16 (A): H 6.873 6.873 7.904 -1.031 RESID 17 (V): N 117.150 117.150 118.183 -1.033 RESID 17 (V): HA 3.714 3.714 3.753 -0.039 RESID 17 (V): C 178.537 178.537 177.046 1.491 RESID 17 (V): CA 66.508 66.508 64.541 1.967 RESID 17 (V): CB 31.693 31.693 31.410 0.283 RESID 17 (V): H 8.162 8.162 8.236 -0.074 RESID 18 (Q): N 119.489 119.489 120.613 -1.124 RESID 18 (Q): HA 4.057 4.057 4.058 -0.001 RESID 18 (Q): C 180.429 180.429 178.583 1.846 RESID 18 (Q): CA 59.699 59.699 59.179 0.520 RESID 18 (Q): CB 29.186 29.186 28.455 0.731 RESID 18 (Q): H 8.451 8.451 8.050 0.401 RESID 19 (F): N 117.940 117.940 117.504 0.436 RESID 19 (F): HA 4.830 4.830 4.548 0.282 RESID 19 (F): C 177.858 177.858 178.009 -0.151 RESID 19 (F): CA 57.029 57.029 58.098 -1.069 RESID 19 (F): CB 35.905 35.905 38.281 -2.376 RESID 19 (F): H 8.924 8.924 8.666 0.258 RESID 20 (Q): N 120.297 120.297 121.047 -0.750 RESID 20 (Q): HA 4.106 4.106 3.969 0.137 RESID 20 (Q): C 178.986 178.986 178.175 0.811 RESID 20 (Q): CA 59.563 59.563 59.749 -0.186 RESID 20 (Q): CB 27.895 27.895 28.553 -0.658 RESID 20 (Q): H 8.264 8.264 7.813 0.451 RESID 21 (Q): N 118.595 118.595 118.099 0.496 RESID 21 (Q): HA 4.082 4.082 4.084 -0.002 RESID 21 (Q): C 178.806 178.806 178.575 0.231 RESID 21 (Q): CA 59.170 59.170 58.499 0.670 RESID 21 (Q): CB 28.196 28.196 28.284 -0.088 RESID 21 (Q): H 8.527 8.527 7.943 0.584 RESID 22 (Y): N 119.594 119.594 122.151 -2.557 RESID 22 (Y): HA 4.247 4.247 4.238 0.009 RESID 22 (Y): C 177.789 177.789 177.410 0.379 RESID 22 (Y): CA 61.712 61.712 60.634 1.078 RESID 22 (Y): CB 38.724 38.724 38.333 0.391 RESID 22 (Y): H 7.843 7.843 7.692 0.151 RESID 23 (A): N 120.663 120.663 121.180 -0.517 RESID 23 (A): HA 3.857 3.857 3.634 0.223 RESID 23 (A): C 179.319 179.319 178.651 0.668 RESID 23 (A): CA 55.589 55.589 54.840 0.749 RESID 23 (A): CB 18.482 18.482 18.221 0.261 RESID 23 (A): H 8.612 8.612 8.564 0.048 RESID 24 (A): N 119.002 119.002 120.660 -1.658 RESID 24 (A): HA 3.938 3.938 4.066 -0.128 RESID 24 (A): C 178.987 178.987 178.768 0.219 RESID 24 (A): CA 54.317 54.317 54.294 0.023 RESID 24 (A): CB 17.891 17.891 18.416 -0.525 RESID 24 (A): H 8.168 8.168 8.135 0.033 RESID 25 (Q): N 115.599 115.599 116.579 -0.980 RESID 25 (Q): HA 4.004 4.004 4.037 -0.033 RESID 25 (Q): C 177.818 177.818 178.009 -0.191 RESID 25 (Q): CA 57.454 57.454 58.143 -0.689 RESID 25 (Q): CB 28.455 28.455 28.858 -0.403 RESID 25 (Q): H 7.300 7.300 7.547 -0.247 RESID 26 (Q): N 116.989 116.989 116.825 0.164 RESID 26 (Q): HA 3.704 3.704 3.964 -0.260 RESID 26 (Q): C 175.979 175.979 176.312 -0.333 RESID 26 (Q): CA 56.788 56.788 57.117 -0.329 RESID 26 (Q): CB 29.080 29.080 30.123 -1.043 RESID 26 (Q): H 7.401 7.401 7.273 0.128 RESID 27 (Y): N 114.712 114.712 117.716 -3.004 RESID 27 (Y): HA 5.078 5.078 4.963 0.115 RESID 27 (Y): C 172.931 172.931 173.618 -0.687 RESID 27 (Y): CA 55.167 55.167 54.135 1.032 RESID 27 (Y): CB 39.660 39.660 38.013 1.647 RESID 27 (Y): H 7.675 7.675 8.184 -0.509 RESID 28 (P): HA 4.362 4.362 4.406 -0.044 RESID 28 (P): C 179.333 179.333 177.928 1.405 RESID 28 (P): CA 64.394 64.394 63.970 0.424 RESID 28 (P): CB 31.254 31.254 32.455 -1.201 RESID 29 (G): N 110.091 110.091 112.459 -2.368 RESID 29 (G): C 173.218 173.218 174.252 -1.034 RESID 29 (G): CA 45.912 45.912 45.197 0.715 RESID 29 (G): H 8.826 8.826 8.709 0.117 RESID 30 (N): N 118.603 118.603 121.252 -2.649 RESID 30 (N): HA 4.999 4.999 5.095 -0.096 RESID 30 (N): C 173.977 173.977 174.640 -0.663 RESID 30 (N): CA 51.185 51.185 51.516 -0.330 RESID 30 (N): CB 38.426 38.426 38.833 -0.407 RESID 30 (N): H 7.293 7.293 7.722 -0.429 RESID 31 (Y): N 125.240 125.240 125.655 -0.415 RESID 31 (Y): HA 3.898 3.898 4.290 -0.392 RESID 31 (Y): C 177.343 177.343 176.528 0.815 RESID 31 (Y): CA 61.811 61.811 62.047 -0.236 RESID 31 (Y): CB 38.357 38.357 38.891 -0.534 RESID 31 (Y): H 8.509 8.509 8.512 -0.003 RESID 32 (E): N 118.993 118.993 116.516 2.477 RESID 32 (E): HA 3.900 3.900 3.626 0.274 RESID 32 (E): C 179.549 179.549 178.434 1.115 RESID 32 (E): CA 60.112 60.112 59.326 0.786 RESID 32 (E): CB 29.168 29.168 28.013 1.155 RESID 32 (E): H 8.714 8.714 8.698 0.016 RESID 33 (Q): N 117.037 117.037 118.611 -1.574 RESID 33 (Q): HA 3.733 3.733 3.973 -0.240 RESID 33 (Q): C 179.119 179.119 178.718 0.401 RESID 33 (Q): CA 57.702 57.702 58.362 -0.660 RESID 33 (Q): CB 27.626 27.626 27.525 0.101 RESID 33 (Q): H 7.536 7.536 8.273 -0.737 RESID 34 (Q): N 117.723 117.723 119.420 -1.697 RESID 34 (Q): HA 3.811 3.811 4.121 -0.310 RESID 34 (Q): C 177.634 177.634 178.650 -1.016 RESID 34 (Q): CA 60.165 60.165 59.510 0.655 RESID 34 (Q): CB 27.501 27.501 28.464 -0.963 RESID 34 (Q): H 7.968 7.968 8.419 -0.451 RESID 35 (Q): N 115.293 115.293 118.539 -3.246 RESID 35 (Q): HA 3.791 3.791 4.088 -0.297 RESID 35 (Q): C 178.757 178.757 178.559 0.198 RESID 35 (Q): CA 58.610 58.610 58.090 0.520 RESID 35 (Q): CB 28.205 28.205 28.230 -0.025 RESID 35 (Q): H 7.870 7.870 7.527 0.343 RESID 36 (I): N 120.769 120.769 121.192 -0.423 RESID 36 (I): HA 3.564 3.564 3.658 -0.094 RESID 36 (I): C 178.273 178.273 178.122 0.151 RESID 36 (I): CA 65.236 65.236 65.251 -0.015 RESID 36 (I): CB 38.373 38.373 37.723 0.650 RESID 36 (I): H 7.503 7.503 7.785 -0.282 RESID 37 (L): N 121.056 121.056 121.457 -0.401 RESID 37 (L): HA 4.309 4.309 4.055 0.254 RESID 37 (L): C 178.348 178.348 178.274 0.074 RESID 37 (L): CA 57.734 57.734 58.174 -0.440 RESID 37 (L): CB 41.516 41.516 41.735 -0.219 RESID 37 (L): H 7.678 7.678 7.990 -0.312 RESID 38 (I): N 119.334 119.334 118.971 0.363 RESID 38 (I): HA 3.341 3.341 3.563 -0.222 RESID 38 (I): C 177.371 177.371 178.217 -0.846 RESID 38 (I): CA 67.085 67.085 65.691 1.394 RESID 38 (I): CB 38.349 38.349 37.626 0.723 RESID 38 (I): H 8.702 8.702 7.863 0.839 RESID 39 (R): N 117.798 117.798 119.203 -1.405 RESID 39 (R): HA 4.215 4.215 4.070 0.145 RESID 39 (R): C 179.555 179.555 179.080 0.475 RESID 39 (R): CA 59.459 59.459 59.571 -0.112 RESID 39 (R): CB 29.752 29.752 30.000 -0.248 RESID 39 (R): H 7.739 7.739 8.179 -0.440 RESID 40 (Q): N 119.432 119.432 119.692 -0.260 RESID 40 (Q): HA 4.137 4.137 4.145 -0.008 RESID 40 (Q): C 179.522 179.522 178.509 1.013 RESID 40 (Q): CA 59.260 59.260 58.658 0.602 RESID 40 (Q): CB 28.358 28.358 28.230 0.128 RESID 40 (Q): H 7.811 7.811 7.684 0.127 RESID 41 (L): N 121.592 121.592 119.862 1.730 RESID 41 (L): HA 3.687 3.687 3.854 -0.167 RESID 41 (L): C 178.974 178.974 179.366 -0.392 RESID 41 (L): CA 57.963 57.963 57.747 0.216 RESID 41 (L): CB 39.852 39.852 41.236 -1.385 RESID 41 (L): H 8.648 8.648 8.040 0.608 RESID 42 (Q): N 119.054 119.054 118.027 1.027 RESID 42 (Q): HA 4.544 4.544 4.201 0.343 RESID 42 (Q): C 180.176 180.176 178.595 1.581 RESID 42 (Q): CA 59.234 59.234 59.391 -0.157 RESID 42 (Q): CB 27.920 27.920 28.660 -0.740 RESID 42 (Q): H 8.641 8.641 8.439 0.202 RESID 43 (E): N 121.517 121.517 120.531 0.986 RESID 43 (E): HA 4.236 4.236 4.021 0.215 RESID 43 (E): C 179.721 179.721 178.804 0.917 RESID 43 (E): CA 59.667 59.667 59.598 0.069 RESID 43 (E): CB 29.258 29.258 29.518 -0.260 RESID 43 (E): H 8.111 8.111 8.095 0.016 RESID 44 (Q): N 119.240 119.240 118.092 1.148 RESID 44 (Q): HA 4.116 4.116 4.126 -0.010 RESID 44 (Q): C 179.012 179.012 178.484 0.528 RESID 44 (Q): CA 59.149 59.149 58.240 0.909 RESID 44 (Q): CB 28.854 28.854 28.494 0.360 RESID 44 (Q): H 8.372 8.372 7.688 0.684 RESID 45 (H): N 121.705 121.705 120.596 1.109 RESID 45 (H): HA 4.280 4.280 4.393 -0.113 RESID 45 (H): C 176.395 176.395 177.376 -0.981 RESID 45 (H): CA 60.359 60.359 59.689 0.670 RESID 45 (H): CB 32.325 32.325 30.217 2.108 RESID 45 (H): H 9.472 9.472 8.262 1.210 RESID 46 (Y): N 119.039 119.039 120.821 -1.782 RESID 46 (Y): HA 3.849 3.849 4.314 -0.465 RESID 46 (Y): C 176.664 176.664 177.882 -1.218 RESID 46 (Y): CA 62.251 62.251 61.682 0.569 RESID 46 (Y): CB 37.672 37.672 38.320 -0.648 RESID 46 (Y): H 8.253 8.253 8.325 -0.072 RESID 47 (Q): N 116.407 116.407 117.577 -1.170 RESID 47 (Q): HA 3.784 3.784 3.859 -0.075 RESID 47 (Q): C 179.048 179.048 178.409 0.639 RESID 47 (Q): CA 58.949 58.949 59.819 -0.870 RESID 47 (Q): CB 28.181 28.181 27.994 0.187 RESID 47 (Q): H 7.814 7.814 7.899 -0.085 RESID 48 (Q): N 119.803 119.803 119.439 0.364 RESID 48 (Q): HA 3.977 3.977 4.023 -0.046 RESID 48 (Q): C 177.741 177.741 178.261 -0.520 RESID 48 (Q): CA 58.314 58.314 58.964 -0.650 RESID 48 (Q): CB 28.328 28.328 28.258 0.070 RESID 48 (Q): H 8.645 8.645 7.667 0.978 RESID 49 (Y): N 121.342 121.342 121.041 0.301 RESID 49 (Y): HA 3.640 3.640 4.233 -0.593 RESID 49 (Y): C 176.021 176.021 177.734 -1.713 RESID 49 (Y): CA 62.109 62.109 61.609 0.500 RESID 49 (Y): CB 38.907 38.907 38.420 0.487 RESID 49 (Y): H 9.105 9.105 7.802 1.303 RESID 50 (M): N 115.522 115.522 118.435 -2.913 RESID 50 (M): HA 4.040 4.040 3.867 0.173 RESID 50 (M): C 179.841 179.841 178.143 1.698 RESID 50 (M): CA 56.623 56.623 58.721 -2.098 RESID 50 (M): CB 30.099 30.099 32.264 -2.165 RESID 50 (M): H 8.060 8.060 8.124 -0.064 RESID 51 (Q): N 118.942 118.942 117.539 1.403 RESID 51 (Q): HA 4.065 4.065 3.979 0.086 RESID 51 (Q): C 178.707 178.707 178.408 0.299 RESID 51 (Q): CA 58.941 58.941 58.701 0.240 RESID 51 (Q): CB 28.489 28.489 28.551 -0.062 RESID 51 (Q): H 7.830 7.830 8.007 -0.177 RESID 52 (Q): N 119.210 119.210 120.865 -1.655 RESID 52 (Q): HA 4.057 4.057 4.025 0.032 RESID 52 (Q): C 178.738 178.738 178.309 0.429 RESID 52 (Q): CA 58.749 58.749 58.843 -0.094 RESID 52 (Q): CB 28.403 28.403 28.518 -0.115 RESID 52 (Q): H 8.187 8.187 7.976 0.211 RESID 53 (L): N 121.233 121.233 119.204 2.029 RESID 53 (L): HA 3.841 3.841 3.830 0.011 RESID 53 (L): C 179.191 179.191 178.767 0.424 RESID 53 (L): CA 57.745 57.745 57.886 -0.141 RESID 53 (L): CB 41.866 41.866 41.537 0.329 RESID 53 (L): H 8.441 8.441 7.955 0.486 RESID 54 (Y): N 118.505 118.505 118.642 -0.137 RESID 54 (Y): HA 4.318 4.318 4.012 0.306 RESID 54 (Y): C 177.535 177.535 177.087 0.448 RESID 54 (Y): CA 60.477 60.477 61.591 -1.114 RESID 54 (Y): CB 37.786 37.786 37.803 -0.017 RESID 54 (Y): H 7.819 7.819 7.485 0.334 RESID 55 (Q): N 117.299 117.299 118.197 -0.898 RESID 55 (Q): HA 3.899 3.899 3.517 0.382 RESID 55 (Q): C 179.041 179.041 178.291 0.750 RESID 55 (Q): CA 58.709 58.709 58.519 0.190 RESID 55 (Q): CB 28.215 28.215 28.450 -0.235 RESID 55 (Q): H 7.735 7.735 7.482 0.253 RESID 56 (V): N 120.879 120.879 120.417 0.462 RESID 56 (V): HA 3.792 3.792 3.624 0.168 RESID 56 (V): C 178.262 178.262 178.076 0.186 RESID 56 (V): CA 65.942 65.942 66.222 -0.281 RESID 56 (V): CB 31.879 31.879 30.762 1.117 RESID 56 (V): H 8.014 8.014 8.087 -0.073 RESID 57 (Q): N 120.513 120.513 119.420 1.093 RESID 57 (Q): HA 4.060 4.060 3.986 0.074 RESID 57 (Q): C 178.772 178.772 178.898 -0.126 RESID 57 (Q): CA 58.616 58.616 59.547 -0.931 RESID 57 (Q): CB 27.985 27.985 28.599 -0.614 RESID 57 (Q): H 8.103 8.103 7.972 0.131 RESID 58 (L): N 121.244 121.244 119.420 1.824 RESID 58 (L): HA 4.005 4.005 3.934 0.071 RESID 58 (L): C 179.134 179.134 178.530 0.604 RESID 58 (L): CA 57.506 57.506 57.262 0.244 RESID 58 (L): CB 41.803 41.803 41.307 0.496 RESID 58 (L): H 8.176 8.176 7.888 0.288 RESID 59 (A): N 121.608 121.608 122.139 -0.531 RESID 59 (A): HA 4.165 4.165 3.877 0.288 RESID 59 (A): C 180.497 180.497 179.922 0.575 RESID 59 (A): CA 54.582 54.582 55.234 -0.652 RESID 59 (A): CB 18.053 18.053 17.969 0.084 RESID 59 (A): H 7.833 7.833 8.029 -0.196 RESID 60 (Q): N 118.335 118.335 117.380 0.955 RESID 60 (Q): HA 4.148 4.148 3.951 0.197 RESID 60 (Q): C 178.334 178.334 178.880 -0.546 RESID 60 (Q): CA 57.977 57.977 59.068 -1.091 RESID 60 (Q): CB 28.435 28.435 28.537 -0.102 RESID 60 (Q): H 8.081 8.081 7.939 0.142 RESID 61 (Q): N 120.206 120.206 118.751 1.455 RESID 61 (Q): HA 4.162 4.162 4.006 0.156 RESID 61 (Q): C 178.002 178.002 178.477 -0.475 RESID 61 (Q): CA 57.905 57.905 58.914 -1.009 RESID 61 (Q): CB 28.579 28.579 28.535 0.044 RESID 61 (Q): H 8.111 8.111 7.986 0.125 RESID 62 (Q): N 118.980 118.980 117.907 1.073 RESID 62 (Q): HA 4.129 4.129 4.081 0.048 RESID 62 (Q): C 177.624 177.624 178.137 -0.513 RESID 62 (Q): CA 57.636 57.636 58.474 -0.838 RESID 62 (Q): CB 28.636 28.636 28.101 0.535 RESID 62 (Q): H 8.203 8.203 8.449 -0.246 RESID 63 (A): N 122.712 122.712 122.916 -0.204 RESID 63 (A): HA 4.206 4.206 4.107 0.099 RESID 63 (A): C 178.922 178.922 178.673 0.249 RESID 63 (A): CA 53.896 53.896 54.592 -0.696 RESID 63 (A): CB 18.459 18.459 18.015 0.444 RESID 63 (A): H 8.004 8.004 7.901 0.103 RESID 64 (A): N 120.813 120.813 120.255 0.558 RESID 64 (A): HA 4.232 4.232 4.185 0.047 RESID 64 (A): C 178.732 178.732 178.669 0.063 RESID 64 (A): CA 53.516 53.516 53.772 -0.256 RESID 64 (A): CB 18.630 18.630 19.202 -0.572 RESID 64 (A): H 7.837 7.837 7.616 0.221 RESID 65 (L): N 119.196 119.196 117.893 1.303 RESID 65 (L): HA 4.257 4.257 4.251 0.006 RESID 65 (L): C 178.038 178.038 177.632 0.406 RESID 65 (L): CA 55.822 55.822 55.712 0.110 RESID 65 (L): CB 42.264 42.264 42.770 -0.506 RESID 65 (L): H 7.765 7.765 7.456 0.309 RESID 66 (Q): N 119.365 119.365 114.555 4.810 RESID 66 (Q): HA 4.275 4.275 3.990 0.285 RESID 66 (Q): C 176.120 176.120 175.867 0.253 RESID 66 (Q): CA 56.067 56.067 56.945 -0.878 RESID 66 (Q): CB 29.132 29.132 26.106 3.026 RESID 66 (Q): H 7.967 7.967 8.203 -0.236 RESID 67 (K): N 121.521 121.521 116.697 4.824 RESID 67 (K): HA 4.309 4.309 4.451 -0.142 RESID 67 (K): C 176.437 176.437 176.259 0.178 RESID 67 (K): CA 56.389 56.389 56.171 0.218 RESID 67 (K): CB 33.041 33.041 32.317 0.724 RESID 67 (K): H 8.053 8.053 8.176 -0.123 RESID 68 (Q): N 121.970 121.970 118.738 3.232 RESID 68 (Q): HA 4.339 4.339 4.417 -0.078 RESID 68 (Q): C 175.120 175.120 175.394 -0.274 RESID 68 (Q): CA 56.000 56.000 55.483 0.517 RESID 68 (Q): CB 29.498 29.498 26.910 2.587 RESID 68 (Q): H 8.314 8.314 8.026 0.288 N HA C CA CB H RESID 3 (Q): 0.451 -0.053 0.994 2.082 2.254 0.293 RESID 4 (K): -0.917 0.027 -0.244 0.630 0.448 0.544 RESID 5 (Q): -2.631 -0.058 0.538 0.874 -0.123 -0.078 RESID 6 (Q): 0.526 0.071 0.459 0.284 0.443 -0.022 RESID 7 (I): 1.194 -0.081 -0.150 0.118 0.587 0.752 RESID 8 (M): -1.225 0.036 -0.882 0.612 0.645 1.060 RESID 9 (A): -2.822 0.088 1.248 0.288 0.034 -0.532 RESID 10 (A): -0.681 0.189 1.552 0.189 1.014 -0.286 RESID 11 (L): 2.176 0.040 -0.338 0.563 -1.434 0.516 RESID 12 (N): -1.642 0.127 1.167 -1.460 -0.664 0.262 RESID 13 (S): -0.817 0.222 0.341 -0.123 0.069 -0.164 RESID 14 (Q): 2.286 0.064 0.988 -0.259 -0.545 0.145 RESID 15 (T): -0.014 -0.374 -0.530 0.531 -0.452 0.443 RESID 16 (A): -1.899 0.151 0.991 0.651 0.964 -1.031 RESID 17 (V): -1.033 -0.039 1.491 1.967 0.283 -0.074 RESID 18 (Q): -1.124 -0.001 1.846 0.520 0.731 0.401 RESID 19 (F): 0.436 0.282 -0.151 -1.069 -2.376 0.258 RESID 20 (Q): -0.750 0.137 0.811 -0.186 -0.658 0.451 RESID 21 (Q): 0.496 -0.002 0.231 0.670 -0.088 0.584 RESID 22 (Y): -2.557 0.009 0.379 1.078 0.391 0.151 RESID 23 (A): -0.517 0.223 0.668 0.749 0.261 0.048 RESID 24 (A): -1.658 -0.128 0.219 0.023 -0.525 0.033 RESID 25 (Q): -0.980 -0.033 -0.191 -0.689 -0.403 -0.247 RESID 26 (Q): 0.164 -0.260 -0.333 -0.329 -1.043 0.128 RESID 27 (Y): -3.004 0.115 -0.687 1.032 1.647 -0.509 RESID 28 (P): ----- -0.044 1.405 0.424 -1.201 ----- RESID 29 (G): -2.368 ----- -1.034 0.715 ----- 0.117 RESID 30 (N): -2.649 -0.096 -0.663 -0.330 -0.407 -0.429 RESID 31 (Y): -0.415 -0.392 0.815 -0.236 -0.534 -0.003 RESID 32 (E): 2.477 0.274 1.115 0.786 1.155 0.016 RESID 33 (Q): -1.574 -0.240 0.401 -0.660 0.101 -0.737 RESID 34 (Q): -1.697 -0.310 -1.016 0.655 -0.963 -0.451 RESID 35 (Q): -3.246 -0.297 0.198 0.520 -0.025 0.343 RESID 36 (I): -0.423 -0.094 0.151 -0.015 0.650 -0.282 RESID 37 (L): -0.401 0.254 0.074 -0.440 -0.219 -0.312 RESID 38 (I): 0.363 -0.222 -0.846 1.394 0.723 0.839 RESID 39 (R): -1.405 0.145 0.475 -0.112 -0.248 -0.440 RESID 40 (Q): -0.260 -0.008 1.013 0.602 0.128 0.127 RESID 41 (L): 1.730 -0.167 -0.392 0.216 -1.385 0.608 RESID 42 (Q): 1.027 0.343 1.581 -0.157 -0.740 0.202 RESID 43 (E): 0.986 0.215 0.917 0.069 -0.260 0.016 RESID 44 (Q): 1.148 -0.010 0.528 0.909 0.360 0.684 RESID 45 (H): 1.109 -0.113 -0.981 0.670 2.108 1.210 RESID 46 (Y): -1.782 -0.465 -1.218 0.569 -0.648 -0.072 RESID 47 (Q): -1.170 -0.075 0.639 -0.870 0.187 -0.085 RESID 48 (Q): 0.364 -0.046 -0.520 -0.650 0.070 0.978 RESID 49 (Y): 0.301 -0.593 -1.713 0.500 0.487 1.303 RESID 50 (M): -2.913 0.173 1.698 -2.098 -2.165 -0.064 RESID 51 (Q): 1.403 0.086 0.299 0.240 -0.062 -0.177 RESID 52 (Q): -1.655 0.032 0.429 -0.094 -0.115 0.211 RESID 53 (L): 2.029 0.011 0.424 -0.141 0.329 0.486 RESID 54 (Y): -0.137 0.306 0.448 -1.114 -0.017 0.334 RESID 55 (Q): -0.898 0.382 0.750 0.190 -0.235 0.253 RESID 56 (V): 0.462 0.168 0.186 -0.281 1.117 -0.073 RESID 57 (Q): 1.093 0.074 -0.126 -0.931 -0.614 0.131 RESID 58 (L): 1.824 0.071 0.604 0.244 0.496 0.288 RESID 59 (A): -0.531 0.288 0.575 -0.652 0.084 -0.196 RESID 60 (Q): 0.955 0.197 -0.546 -1.091 -0.102 0.142 RESID 61 (Q): 1.455 0.156 -0.475 -1.009 0.044 0.125 RESID 62 (Q): 1.073 0.048 -0.513 -0.838 0.535 -0.246 RESID 63 (A): -0.204 0.099 0.249 -0.696 0.444 0.103 RESID 64 (A): 0.558 0.047 0.063 -0.256 -0.572 0.221 RESID 65 (L): 1.303 0.006 0.406 0.110 -0.506 0.309 RESID 66 (Q): 4.810 0.285 0.253 -0.878 3.026 -0.236 RESID 67 (K): 4.824 -0.142 0.178 0.218 0.724 -0.123 RESID 68 (Q): 3.232 -0.078 -0.274 0.517 2.587 0.288 DATA CS_STAT_INFO N RMS: 1.734 ppm Count: 65 Average Difference: 0.088 +/- 1.745 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 68 Average Difference: -0.023 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 67 Average Difference: -0.237 +/- 0.764 ppm DATA CS_STAT_INFO CA RMS: 0.758 ppm Count: 67 Average Difference: -0.072 +/- 0.760 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 66 Average Difference: -0.087 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 65 Average Difference: -0.131 +/- 0.439 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.502 -0.055 RESID 2 (Q): C 176.144 176.144 175.050 1.094 RESID 2 (Q): CA 56.209 56.209 55.358 0.851 RESID 2 (Q): CB 29.459 29.459 28.700 0.759 RESID 3 (Q): N 122.052 122.052 119.753 2.299 RESID 3 (Q): HA 4.323 4.323 4.050 0.273 RESID 3 (Q): C 176.988 176.988 176.441 0.547 RESID 3 (Q): CA 57.403 57.403 56.074 1.329 RESID 3 (Q): CB 29.239 29.239 26.859 2.380 RESID 3 (Q): H 8.780 8.780 8.521 0.259 RESID 4 (K): N 121.855 121.855 119.699 2.156 RESID 4 (K): HA 4.004 4.004 3.966 0.038 RESID 4 (K): C 177.638 177.638 177.815 -0.177 RESID 4 (K): CA 60.239 60.239 58.987 1.252 RESID 4 (K): CB 32.699 32.699 32.194 0.505 RESID 4 (K): H 8.528 8.528 8.689 -0.161 RESID 5 (Q): N 116.397 116.397 118.077 -1.680 RESID 5 (Q): HA 3.941 3.941 3.968 -0.027 RESID 5 (Q): C 178.761 178.761 178.584 0.177 RESID 5 (Q): CA 59.349 59.349 58.886 0.463 RESID 5 (Q): CB 27.950 27.950 28.203 -0.254 RESID 5 (Q): H 8.223 8.223 8.405 -0.182 RESID 6 (Q): N 119.262 119.262 119.171 0.091 RESID 6 (Q): HA 4.128 4.128 4.078 0.050 RESID 6 (Q): C 179.018 179.018 178.609 0.409 RESID 6 (Q): CA 59.089 59.089 59.027 0.062 RESID 6 (Q): CB 28.710 28.710 28.562 0.148 RESID 6 (Q): H 7.848 7.848 8.270 -0.422 RESID 7 (I): N 121.296 121.296 120.097 1.199 RESID 7 (I): HA 3.583 3.583 3.738 -0.155 RESID 7 (I): C 177.833 177.833 177.973 -0.140 RESID 7 (I): CA 65.129 65.129 64.975 0.154 RESID 7 (I): CB 38.206 38.206 37.888 0.318 RESID 7 (I): H 8.095 8.095 7.336 0.759 RESID 8 (M): N 117.603 117.603 119.169 -1.566 RESID 8 (M): HA 3.985 3.985 4.113 -0.128 RESID 8 (M): C 177.355 177.355 178.271 -0.916 RESID 8 (M): CA 59.932 59.932 59.620 0.312 RESID 8 (M): CB 32.721 32.721 32.288 0.433 RESID 8 (M): H 8.672 8.672 8.241 0.431 RESID 9 (A): N 118.774 118.774 121.467 -2.693 RESID 9 (A): HA 4.046 4.046 3.975 0.071 RESID 9 (A): C 180.546 180.546 179.139 1.407 RESID 9 (A): CA 55.385 55.385 55.196 0.189 RESID 9 (A): CB 17.898 17.898 17.851 0.047 RESID 9 (A): H 7.795 7.795 8.295 -0.500 RESID 10 (A): N 120.854 120.854 121.719 -0.865 RESID 10 (A): HA 4.205 4.205 3.992 0.213 RESID 10 (A): C 181.200 181.200 179.611 1.589 RESID 10 (A): CA 55.012 55.012 54.778 0.234 RESID 10 (A): CB 19.261 19.261 18.458 0.803 RESID 10 (A): H 7.438 7.438 7.538 -0.100 RESID 11 (L): N 120.775 120.775 118.543 2.232 RESID 11 (L): HA 3.748 3.748 3.685 0.063 RESID 11 (L): C 179.041 179.041 179.091 -0.050 RESID 11 (L): CA 58.346 58.346 57.725 0.621 RESID 11 (L): CB 39.977 39.977 41.410 -1.433 RESID 11 (L): H 8.757 8.757 8.244 0.513 RESID 12 (N): N 116.313 116.313 117.707 -1.394 RESID 12 (N): HA 4.564 4.564 4.463 0.101 RESID 12 (N): C 178.900 178.900 177.955 0.945 RESID 12 (N): CA 54.065 54.065 55.606 -1.541 RESID 12 (N): CB 36.993 36.993 37.854 -0.861 RESID 12 (N): H 8.850 8.850 8.682 0.168 RESID 13 (S): N 114.747 114.747 114.500 0.247 RESID 13 (S): HA 4.370 4.370 4.238 0.132 RESID 13 (S): C 176.515 176.515 175.458 1.057 RESID 13 (S): CA 61.141 61.141 61.203 -0.062 RESID 13 (S): CB 63.044 63.044 62.885 0.159 RESID 13 (S): H 7.672 7.672 7.661 0.011 RESID 14 (Q): N 119.954 119.954 118.381 1.573 RESID 14 (Q): HA 4.218 4.218 4.211 0.007 RESID 14 (Q): C 178.208 178.208 177.482 0.726 RESID 14 (Q): CA 57.749 57.749 57.631 0.118 RESID 14 (Q): CB 28.700 28.700 29.123 -0.423 RESID 14 (Q): H 7.573 7.573 7.545 0.028 RESID 15 (T): N 107.493 107.493 108.574 -1.081 RESID 15 (T): HA 3.899 3.899 4.243 -0.344 RESID 15 (T): C 174.683 174.683 175.300 -0.617 RESID 15 (T): CA 61.551 61.551 61.584 -0.033 RESID 15 (T): CB 69.226 69.226 69.270 -0.044 RESID 15 (T): H 7.741 7.741 7.470 0.271 RESID 16 (A): N 124.034 124.034 125.575 -1.541 RESID 16 (A): HA 4.135 4.135 3.917 0.218 RESID 16 (A): C 179.899 179.899 179.223 0.676 RESID 16 (A): CA 56.207 56.207 55.742 0.465 RESID 16 (A): CB 18.724 18.724 18.040 0.684 RESID 16 (A): H 6.873 6.873 7.565 -0.692 RESID 17 (V): N 117.150 117.150 118.038 -0.888 RESID 17 (V): HA 3.714 3.714 3.834 -0.120 RESID 17 (V): C 178.537 178.537 177.495 1.042 RESID 17 (V): CA 66.508 66.508 65.042 1.466 RESID 17 (V): CB 31.693 31.693 31.646 0.047 RESID 17 (V): H 8.162 8.162 8.001 0.161 RESID 18 (Q): N 119.489 119.489 120.217 -0.728 RESID 18 (Q): HA 4.057 4.057 4.341 -0.284 RESID 18 (Q): C 180.429 180.429 178.391 2.038 RESID 18 (Q): CA 59.699 59.699 58.780 0.919 RESID 18 (Q): CB 29.186 29.186 28.310 0.876 RESID 18 (Q): H 8.451 8.451 8.118 0.333 RESID 19 (F): N 117.940 117.940 119.081 -1.141 RESID 19 (F): HA 4.830 4.830 4.492 0.338 RESID 19 (F): C 177.858 177.858 178.205 -0.347 RESID 19 (F): CA 57.029 57.029 58.877 -1.848 RESID 19 (F): CB 35.905 35.905 38.198 -2.293 RESID 19 (F): H 8.924 8.924 8.885 0.039 RESID 20 (Q): N 120.297 120.297 120.680 -0.383 RESID 20 (Q): HA 4.106 4.106 3.977 0.129 RESID 20 (Q): C 178.986 178.986 178.267 0.719 RESID 20 (Q): CA 59.563 59.563 59.740 -0.177 RESID 20 (Q): CB 27.895 27.895 28.519 -0.624 RESID 20 (Q): H 8.264 8.264 8.224 0.040 RESID 21 (Q): N 118.595 118.595 118.862 -0.267 RESID 21 (Q): HA 4.082 4.082 4.031 0.051 RESID 21 (Q): C 178.806 178.806 178.633 0.173 RESID 21 (Q): CA 59.170 59.170 58.895 0.275 RESID 21 (Q): CB 28.196 28.196 28.786 -0.590 RESID 21 (Q): H 8.527 8.527 8.024 0.503 RESID 22 (Y): N 119.594 119.594 120.902 -1.308 RESID 22 (Y): HA 4.247 4.247 4.119 0.128 RESID 22 (Y): C 177.789 177.789 177.036 0.753 RESID 22 (Y): CA 61.712 61.712 60.918 0.794 RESID 22 (Y): CB 38.724 38.724 38.447 0.277 RESID 22 (Y): H 7.843 7.843 7.821 0.022 RESID 23 (A): N 120.663 120.663 121.032 -0.369 RESID 23 (A): HA 3.857 3.857 3.707 0.150 RESID 23 (A): C 179.319 179.319 178.681 0.638 RESID 23 (A): CA 55.589 55.589 54.863 0.726 RESID 23 (A): CB 18.482 18.482 18.297 0.185 RESID 23 (A): H 8.612 8.612 8.597 0.015 RESID 24 (A): N 119.002 119.002 119.213 -0.211 RESID 24 (A): HA 3.938 3.938 4.173 -0.235 RESID 24 (A): C 178.987 178.987 178.417 0.570 RESID 24 (A): CA 54.317 54.317 53.869 0.448 RESID 24 (A): CB 17.891 17.891 18.518 -0.627 RESID 24 (A): H 8.168 8.168 8.221 -0.053 RESID 25 (Q): N 115.599 115.599 116.166 -0.567 RESID 25 (Q): HA 4.004 4.004 4.066 -0.062 RESID 25 (Q): C 177.818 177.818 177.248 0.570 RESID 25 (Q): CA 57.454 57.454 57.858 -0.404 RESID 25 (Q): CB 28.455 28.455 28.805 -0.350 RESID 25 (Q): H 7.300 7.300 7.515 -0.215 RESID 26 (Q): N 116.989 116.989 116.926 0.063 RESID 26 (Q): HA 3.704 3.704 4.003 -0.299 RESID 26 (Q): C 175.979 175.979 176.207 -0.228 RESID 26 (Q): CA 56.788 56.788 56.672 0.116 RESID 26 (Q): CB 29.080 29.080 30.359 -1.279 RESID 26 (Q): H 7.401 7.401 7.245 0.156 RESID 27 (Y): N 114.712 114.712 118.210 -3.498 RESID 27 (Y): HA 5.078 5.078 4.947 0.131 RESID 27 (Y): C 172.931 172.931 173.626 -0.695 RESID 27 (Y): CA 55.167 55.167 53.898 1.269 RESID 27 (Y): CB 39.660 39.660 37.938 1.722 RESID 27 (Y): H 7.675 7.675 8.249 -0.574 RESID 28 (P): HA 4.362 4.362 4.375 -0.013 RESID 28 (P): C 179.333 179.333 177.905 1.428 RESID 28 (P): CA 64.394 64.394 63.995 0.399 RESID 28 (P): CB 31.254 31.254 32.510 -1.256 RESID 29 (G): N 110.091 110.091 112.780 -2.689 RESID 29 (G): C 173.218 173.218 174.710 -1.492 RESID 29 (G): CA 45.912 45.912 45.387 0.525 RESID 29 (G): H 8.826 8.826 8.726 0.100 RESID 30 (N): N 118.603 118.603 121.967 -3.364 RESID 30 (N): HA 4.999 4.999 4.921 0.078 RESID 30 (N): C 173.977 173.977 174.744 -0.767 RESID 30 (N): CA 51.185 51.185 52.017 -0.832 RESID 30 (N): CB 38.426 38.426 37.809 0.617 RESID 30 (N): H 7.293 7.293 7.764 -0.471 RESID 31 (Y): N 125.240 125.240 126.902 -1.662 RESID 31 (Y): HA 3.898 3.898 4.089 -0.191 RESID 31 (Y): C 177.343 177.343 176.462 0.881 RESID 31 (Y): CA 61.811 61.811 62.770 -0.959 RESID 31 (Y): CB 38.357 38.357 38.863 -0.506 RESID 31 (Y): H 8.509 8.509 7.987 0.522 RESID 32 (E): N 118.993 118.993 116.753 2.240 RESID 32 (E): HA 3.900 3.900 3.804 0.096 RESID 32 (E): C 179.549 179.549 178.549 1.000 RESID 32 (E): CA 60.112 60.112 59.576 0.536 RESID 32 (E): CB 29.168 29.168 28.041 1.127 RESID 32 (E): H 8.714 8.714 8.792 -0.078 RESID 33 (Q): N 117.037 117.037 118.693 -1.656 RESID 33 (Q): HA 3.733 3.733 3.992 -0.259 RESID 33 (Q): C 179.119 179.119 178.800 0.319 RESID 33 (Q): CA 57.702 57.702 58.526 -0.824 RESID 33 (Q): CB 27.626 27.626 27.591 0.035 RESID 33 (Q): H 7.536 7.536 8.308 -0.772 RESID 34 (Q): N 117.723 117.723 119.502 -1.779 RESID 34 (Q): HA 3.811 3.811 4.119 -0.308 RESID 34 (Q): C 177.634 177.634 178.666 -1.032 RESID 34 (Q): CA 60.165 60.165 59.532 0.633 RESID 34 (Q): CB 27.501 27.501 28.477 -0.976 RESID 34 (Q): H 7.968 7.968 8.563 -0.595 RESID 35 (Q): N 115.293 115.293 118.573 -3.280 RESID 35 (Q): HA 3.791 3.791 4.061 -0.270 RESID 35 (Q): C 178.757 178.757 178.643 0.114 RESID 35 (Q): CA 58.610 58.610 58.131 0.479 RESID 35 (Q): CB 28.205 28.205 28.227 -0.022 RESID 35 (Q): H 7.870 7.870 7.664 0.206 RESID 36 (I): N 120.769 120.769 121.248 -0.479 RESID 36 (I): HA 3.564 3.564 3.674 -0.110 RESID 36 (I): C 178.273 178.273 178.146 0.127 RESID 36 (I): CA 65.236 65.236 65.338 -0.102 RESID 36 (I): CB 38.373 38.373 37.779 0.594 RESID 36 (I): H 7.503 7.503 7.916 -0.413 RESID 37 (L): N 121.056 121.056 121.895 -0.839 RESID 37 (L): HA 4.309 4.309 4.393 -0.084 RESID 37 (L): C 178.348 178.348 178.891 -0.543 RESID 37 (L): CA 57.734 57.734 57.871 -0.137 RESID 37 (L): CB 41.516 41.516 41.995 -0.479 RESID 37 (L): H 7.678 7.678 8.168 -0.490 RESID 38 (I): N 119.334 119.334 119.681 -0.347 RESID 38 (I): HA 3.341 3.341 3.522 -0.181 RESID 38 (I): C 177.371 177.371 178.073 -0.702 RESID 38 (I): CA 67.085 67.085 65.994 1.091 RESID 38 (I): CB 38.349 38.349 37.644 0.705 RESID 38 (I): H 8.702 8.702 8.310 0.392 RESID 39 (R): N 117.798 117.798 119.532 -1.734 RESID 39 (R): HA 4.215 4.215 4.321 -0.106 RESID 39 (R): C 179.555 179.555 179.348 0.207 RESID 39 (R): CA 59.459 59.459 59.599 -0.140 RESID 39 (R): CB 29.752 29.752 30.081 -0.329 RESID 39 (R): H 7.739 7.739 8.056 -0.317 RESID 40 (Q): N 119.432 119.432 119.790 -0.358 RESID 40 (Q): HA 4.137 4.137 4.065 0.072 RESID 40 (Q): C 179.522 179.522 178.611 0.911 RESID 40 (Q): CA 59.260 59.260 59.059 0.201 RESID 40 (Q): CB 28.358 28.358 28.606 -0.248 RESID 40 (Q): H 7.811 7.811 7.933 -0.122 RESID 41 (L): N 121.592 121.592 120.398 1.194 RESID 41 (L): HA 3.687 3.687 3.727 -0.040 RESID 41 (L): C 178.974 178.974 179.124 -0.150 RESID 41 (L): CA 57.963 57.963 57.997 -0.034 RESID 41 (L): CB 39.852 39.852 41.190 -1.338 RESID 41 (L): H 8.648 8.648 8.423 0.225 RESID 42 (Q): N 119.054 119.054 117.605 1.449 RESID 42 (Q): HA 4.544 4.544 4.250 0.294 RESID 42 (Q): C 180.176 180.176 178.685 1.491 RESID 42 (Q): CA 59.234 59.234 59.419 -0.184 RESID 42 (Q): CB 27.920 27.920 28.639 -0.719 RESID 42 (Q): H 8.641 8.641 8.533 0.108 RESID 43 (E): N 121.517 121.517 120.071 1.446 RESID 43 (E): HA 4.236 4.236 4.084 0.152 RESID 43 (E): C 179.721 179.721 178.841 0.880 RESID 43 (E): CA 59.667 59.667 59.475 0.192 RESID 43 (E): CB 29.258 29.258 29.491 -0.233 RESID 43 (E): H 8.111 8.111 8.156 -0.045 RESID 44 (Q): N 119.240 119.240 118.717 0.523 RESID 44 (Q): HA 4.116 4.116 4.052 0.064 RESID 44 (Q): C 179.012 179.012 178.818 0.194 RESID 44 (Q): CA 59.149 59.149 58.350 0.799 RESID 44 (Q): CB 28.854 28.854 28.407 0.448 RESID 44 (Q): H 8.372 8.372 8.110 0.262 RESID 45 (H): N 121.705 121.705 117.950 3.755 RESID 45 (H): HA 4.280 4.280 4.545 -0.265 RESID 45 (H): C 176.395 176.395 177.366 -0.971 RESID 45 (H): CA 60.359 60.359 58.469 1.890 RESID 45 (H): CB 32.325 32.325 29.701 2.624 RESID 45 (H): H 9.472 9.472 8.560 0.912 RESID 46 (Y): N 119.039 119.039 122.008 -2.969 RESID 46 (Y): HA 3.849 3.849 4.282 -0.433 RESID 46 (Y): C 176.664 176.664 177.355 -0.691 RESID 46 (Y): CA 62.251 62.251 62.413 -0.161 RESID 46 (Y): CB 37.672 37.672 38.433 -0.761 RESID 46 (Y): H 8.253 8.253 7.832 0.421 RESID 47 (Q): N 116.407 116.407 116.880 -0.473 RESID 47 (Q): HA 3.784 3.784 3.957 -0.173 RESID 47 (Q): C 179.048 179.048 178.279 0.769 RESID 47 (Q): CA 58.949 58.949 58.925 0.024 RESID 47 (Q): CB 28.181 28.181 27.740 0.441 RESID 47 (Q): H 7.814 7.814 7.846 -0.032 RESID 48 (Q): N 119.803 119.803 120.570 -0.767 RESID 48 (Q): HA 3.977 3.977 4.294 -0.317 RESID 48 (Q): C 177.741 177.741 178.533 -0.792 RESID 48 (Q): CA 58.314 58.314 58.774 -0.460 RESID 48 (Q): CB 28.328 28.328 28.782 -0.454 RESID 48 (Q): H 8.645 8.645 7.716 0.929 RESID 49 (Y): N 121.342 121.342 121.411 -0.069 RESID 49 (Y): HA 3.640 3.640 4.271 -0.631 RESID 49 (Y): C 176.021 176.021 177.799 -1.778 RESID 49 (Y): CA 62.109 62.109 61.101 1.008 RESID 49 (Y): CB 38.907 38.907 38.161 0.746 RESID 49 (Y): H 9.105 9.105 8.498 0.607 RESID 50 (M): N 115.522 115.522 118.719 -3.197 RESID 50 (M): HA 4.040 4.040 3.782 0.258 RESID 50 (M): C 179.841 179.841 178.051 1.790 RESID 50 (M): CA 56.623 56.623 58.829 -2.206 RESID 50 (M): CB 30.099 30.099 32.237 -2.138 RESID 50 (M): H 8.060 8.060 8.077 -0.017 RESID 51 (Q): N 118.942 118.942 117.996 0.946 RESID 51 (Q): HA 4.065 4.065 3.924 0.141 RESID 51 (Q): C 178.707 178.707 178.439 0.268 RESID 51 (Q): CA 58.941 58.941 58.940 0.001 RESID 51 (Q): CB 28.489 28.489 28.492 -0.003 RESID 51 (Q): H 7.830 7.830 7.883 -0.053 RESID 52 (Q): N 119.210 119.210 120.790 -1.580 RESID 52 (Q): HA 4.057 4.057 4.273 -0.216 RESID 52 (Q): C 178.738 178.738 178.535 0.203 RESID 52 (Q): CA 58.749 58.749 58.734 0.015 RESID 52 (Q): CB 28.403 28.403 28.692 -0.289 RESID 52 (Q): H 8.187 8.187 8.197 -0.010 RESID 53 (L): N 121.233 121.233 119.588 1.645 RESID 53 (L): HA 3.841 3.841 3.786 0.055 RESID 53 (L): C 179.191 179.191 178.681 0.510 RESID 53 (L): CA 57.745 57.745 57.527 0.218 RESID 53 (L): CB 41.866 41.866 41.569 0.297 RESID 53 (L): H 8.441 8.441 8.148 0.293 RESID 54 (Y): N 118.505 118.505 119.977 -1.472 RESID 54 (Y): HA 4.318 4.318 4.057 0.261 RESID 54 (Y): C 177.535 177.535 177.055 0.480 RESID 54 (Y): CA 60.477 60.477 61.620 -1.143 RESID 54 (Y): CB 37.786 37.786 37.849 -0.063 RESID 54 (Y): H 7.819 7.819 7.703 0.116 RESID 55 (Q): N 117.299 117.299 118.327 -1.028 RESID 55 (Q): HA 3.899 3.899 3.604 0.295 RESID 55 (Q): C 179.041 179.041 178.253 0.788 RESID 55 (Q): CA 58.709 58.709 58.766 -0.057 RESID 55 (Q): CB 28.215 28.215 28.315 -0.100 RESID 55 (Q): H 7.735 7.735 7.593 0.142 RESID 56 (V): N 120.879 120.879 120.252 0.627 RESID 56 (V): HA 3.792 3.792 3.628 0.164 RESID 56 (V): C 178.262 178.262 178.029 0.233 RESID 56 (V): CA 65.942 65.942 66.144 -0.202 RESID 56 (V): CB 31.879 31.879 30.816 1.063 RESID 56 (V): H 8.014 8.014 8.000 0.014 RESID 57 (Q): N 120.513 120.513 119.280 1.233 RESID 57 (Q): HA 4.060 4.060 4.014 0.046 RESID 57 (Q): C 178.772 178.772 178.897 -0.125 RESID 57 (Q): CA 58.616 58.616 59.151 -0.535 RESID 57 (Q): CB 27.985 27.985 28.917 -0.932 RESID 57 (Q): H 8.103 8.103 8.050 0.053 RESID 58 (L): N 121.244 121.244 117.098 4.146 RESID 58 (L): HA 4.005 4.005 4.085 -0.080 RESID 58 (L): C 179.134 179.134 178.129 1.005 RESID 58 (L): CA 57.506 57.506 57.803 -0.297 RESID 58 (L): CB 41.803 41.803 40.916 0.888 RESID 58 (L): H 8.176 8.176 7.996 0.180 RESID 59 (A): N 121.608 121.608 122.777 -1.169 RESID 59 (A): HA 4.165 4.165 3.822 0.343 RESID 59 (A): C 180.497 180.497 179.683 0.814 RESID 59 (A): CA 54.582 54.582 55.145 -0.563 RESID 59 (A): CB 18.053 18.053 18.312 -0.259 RESID 59 (A): H 7.833 7.833 7.952 -0.119 RESID 60 (Q): N 118.335 118.335 117.597 0.738 RESID 60 (Q): HA 4.148 4.148 3.914 0.234 RESID 60 (Q): C 178.334 178.334 178.868 -0.534 RESID 60 (Q): CA 57.977 57.977 58.903 -0.926 RESID 60 (Q): CB 28.435 28.435 28.500 -0.065 RESID 60 (Q): H 8.081 8.081 7.807 0.274 RESID 61 (Q): N 120.206 120.206 118.706 1.500 RESID 61 (Q): HA 4.162 4.162 3.972 0.190 RESID 61 (Q): C 178.002 178.002 178.536 -0.534 RESID 61 (Q): CA 57.905 57.905 58.904 -0.999 RESID 61 (Q): CB 28.579 28.579 28.351 0.228 RESID 61 (Q): H 8.111 8.111 7.733 0.378 RESID 62 (Q): N 118.980 118.980 117.978 1.002 RESID 62 (Q): HA 4.129 4.129 4.081 0.048 RESID 62 (Q): C 177.624 177.624 178.211 -0.587 RESID 62 (Q): CA 57.636 57.636 58.467 -0.831 RESID 62 (Q): CB 28.636 28.636 28.104 0.532 RESID 62 (Q): H 8.203 8.203 8.092 0.111 RESID 63 (A): N 122.712 122.712 122.931 -0.219 RESID 63 (A): HA 4.206 4.206 4.093 0.113 RESID 63 (A): C 178.922 178.922 179.029 -0.107 RESID 63 (A): CA 53.896 53.896 54.485 -0.589 RESID 63 (A): CB 18.459 18.459 18.142 0.317 RESID 63 (A): H 8.004 8.004 8.165 -0.161 RESID 64 (A): N 120.813 120.813 120.348 0.465 RESID 64 (A): HA 4.232 4.232 4.164 0.068 RESID 64 (A): C 178.732 178.732 178.563 0.169 RESID 64 (A): CA 53.516 53.516 53.989 -0.473 RESID 64 (A): CB 18.630 18.630 19.211 -0.581 RESID 64 (A): H 7.837 7.837 7.780 0.057 RESID 65 (L): N 119.196 119.196 117.192 2.004 RESID 65 (L): HA 4.257 4.257 4.294 -0.037 RESID 65 (L): C 178.038 178.038 177.620 0.418 RESID 65 (L): CA 55.822 55.822 55.308 0.514 RESID 65 (L): CB 42.264 42.264 42.630 -0.366 RESID 65 (L): H 7.765 7.765 7.106 0.659 RESID 66 (Q): N 119.365 119.365 114.489 4.876 RESID 66 (Q): HA 4.275 4.275 3.991 0.284 RESID 66 (Q): C 176.120 176.120 175.968 0.152 RESID 66 (Q): CA 56.067 56.067 57.087 -1.020 RESID 66 (Q): CB 29.132 29.132 26.032 3.100 RESID 66 (Q): H 7.967 7.967 8.296 -0.329 RESID 67 (K): N 121.521 121.521 117.471 4.050 RESID 67 (K): HA 4.309 4.309 4.304 0.005 RESID 67 (K): C 176.437 176.437 176.061 0.376 RESID 67 (K): CA 56.389 56.389 56.391 -0.002 RESID 67 (K): CB 33.041 33.041 32.574 0.467 RESID 67 (K): H 8.053 8.053 8.256 -0.203 RESID 68 (Q): N 121.970 121.970 118.857 3.113 RESID 68 (Q): HA 4.339 4.339 4.397 -0.058 RESID 68 (Q): C 175.120 175.120 175.463 -0.343 RESID 68 (Q): CA 56.000 56.000 55.074 0.926 RESID 68 (Q): CB 29.498 29.498 27.762 1.736 RESID 68 (Q): H 8.314 8.314 8.104 0.210 N HA C CA CB H RESID 3 (Q): 2.299 0.273 0.547 1.329 2.380 0.259 RESID 4 (K): 2.156 0.038 -0.177 1.252 0.505 -0.161 RESID 5 (Q): -1.680 -0.027 0.177 0.463 -0.254 -0.182 RESID 6 (Q): 0.091 0.050 0.409 0.062 0.148 -0.422 RESID 7 (I): 1.199 -0.155 -0.140 0.154 0.318 0.759 RESID 8 (M): -1.566 -0.128 -0.916 0.312 0.433 0.431 RESID 9 (A): -2.693 0.071 1.407 0.189 0.047 -0.500 RESID 10 (A): -0.865 0.213 1.589 0.234 0.803 -0.100 RESID 11 (L): 2.232 0.063 -0.050 0.621 -1.433 0.513 RESID 12 (N): -1.394 0.101 0.945 -1.541 -0.861 0.168 RESID 13 (S): 0.247 0.132 1.057 -0.062 0.159 0.011 RESID 14 (Q): 1.573 0.007 0.726 0.118 -0.423 0.028 RESID 15 (T): -1.081 -0.344 -0.617 -0.033 -0.044 0.271 RESID 16 (A): -1.541 0.218 0.676 0.465 0.684 -0.692 RESID 17 (V): -0.888 -0.120 1.042 1.466 0.047 0.161 RESID 18 (Q): -0.728 -0.284 2.038 0.919 0.876 0.333 RESID 19 (F): -1.141 0.338 -0.347 -1.848 -2.293 0.039 RESID 20 (Q): -0.383 0.129 0.719 -0.177 -0.624 0.040 RESID 21 (Q): -0.267 0.051 0.173 0.275 -0.590 0.503 RESID 22 (Y): -1.308 0.128 0.753 0.794 0.277 0.022 RESID 23 (A): -0.369 0.150 0.638 0.726 0.185 0.015 RESID 24 (A): -0.211 -0.235 0.570 0.448 -0.627 -0.053 RESID 25 (Q): -0.567 -0.062 0.570 -0.404 -0.350 -0.215 RESID 26 (Q): 0.063 -0.299 -0.228 0.116 -1.279 0.156 RESID 27 (Y): -3.498 0.131 -0.695 1.269 1.722 -0.574 RESID 28 (P): ----- -0.013 1.428 0.399 -1.256 ----- RESID 29 (G): -2.689 ----- -1.492 0.525 ----- 0.100 RESID 30 (N): -3.364 0.078 -0.767 -0.832 0.617 -0.471 RESID 31 (Y): -1.662 -0.191 0.881 -0.959 -0.506 0.522 RESID 32 (E): 2.240 0.096 1.000 0.536 1.127 -0.078 RESID 33 (Q): -1.656 -0.259 0.319 -0.824 0.035 -0.772 RESID 34 (Q): -1.779 -0.308 -1.032 0.633 -0.976 -0.595 RESID 35 (Q): -3.280 -0.270 0.114 0.479 -0.022 0.206 RESID 36 (I): -0.479 -0.110 0.127 -0.102 0.594 -0.413 RESID 37 (L): -0.839 -0.084 -0.543 -0.137 -0.479 -0.490 RESID 38 (I): -0.347 -0.181 -0.702 1.091 0.705 0.392 RESID 39 (R): -1.734 -0.106 0.207 -0.140 -0.329 -0.317 RESID 40 (Q): -0.358 0.072 0.911 0.201 -0.248 -0.122 RESID 41 (L): 1.194 -0.040 -0.150 -0.034 -1.338 0.225 RESID 42 (Q): 1.449 0.294 1.491 -0.184 -0.719 0.108 RESID 43 (E): 1.446 0.152 0.880 0.192 -0.233 -0.045 RESID 44 (Q): 0.523 0.064 0.194 0.799 0.448 0.262 RESID 45 (H): 3.755 -0.265 -0.971 1.890 2.624 0.912 RESID 46 (Y): -2.969 -0.433 -0.691 -0.161 -0.761 0.421 RESID 47 (Q): -0.473 -0.173 0.769 0.024 0.441 -0.032 RESID 48 (Q): -0.767 -0.317 -0.792 -0.460 -0.454 0.929 RESID 49 (Y): -0.069 -0.631 -1.778 1.008 0.746 0.607 RESID 50 (M): -3.197 0.258 1.790 -2.206 -2.138 -0.017 RESID 51 (Q): 0.946 0.141 0.268 0.001 -0.003 -0.053 RESID 52 (Q): -1.580 -0.216 0.203 0.015 -0.289 -0.010 RESID 53 (L): 1.645 0.055 0.510 0.218 0.297 0.293 RESID 54 (Y): -1.472 0.261 0.480 -1.143 -0.063 0.116 RESID 55 (Q): -1.028 0.295 0.788 -0.057 -0.100 0.142 RESID 56 (V): 0.627 0.164 0.233 -0.202 1.063 0.014 RESID 57 (Q): 1.233 0.046 -0.125 -0.535 -0.932 0.053 RESID 58 (L): 4.146 -0.080 1.005 -0.297 0.888 0.180 RESID 59 (A): -1.169 0.343 0.814 -0.563 -0.259 -0.119 RESID 60 (Q): 0.738 0.234 -0.534 -0.926 -0.065 0.274 RESID 61 (Q): 1.500 0.190 -0.534 -0.999 0.228 0.378 RESID 62 (Q): 1.002 0.048 -0.587 -0.831 0.532 0.111 RESID 63 (A): -0.219 0.113 -0.107 -0.589 0.317 -0.161 RESID 64 (A): 0.465 0.068 0.169 -0.473 -0.581 0.057 RESID 65 (L): 2.004 -0.037 0.418 0.514 -0.366 0.659 RESID 66 (Q): 4.876 0.284 0.152 -1.020 3.100 -0.329 RESID 67 (K): 4.050 0.005 0.376 -0.002 0.467 -0.203 RESID 68 (Q): 3.113 -0.058 -0.343 0.926 1.736 0.210 DATA CS_STAT_INFO N RMS: 1.880 ppm Count: 65 Average Difference: 0.069 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 68 Average Difference: -0.008 +/- 0.209 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 67 Average Difference: -0.244 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 0.771 ppm Count: 67 Average Difference: -0.056 +/- 0.775 ppm DATA CS_STAT_INFO CB RMS: 0.961 ppm Count: 66 Average Difference: -0.067 +/- 0.966 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 65 Average Difference: -0.058 +/- 0.362 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.573 -0.126 RESID 2 (Q): C 176.144 176.144 175.511 0.633 RESID 2 (Q): CA 56.209 56.209 55.824 0.385 RESID 2 (Q): CB 29.459 29.459 29.310 0.149 RESID 3 (Q): N 122.052 122.052 120.391 1.661 RESID 3 (Q): HA 4.323 4.323 4.277 0.046 RESID 3 (Q): C 176.988 176.988 175.600 1.388 RESID 3 (Q): CA 57.403 57.403 56.297 1.106 RESID 3 (Q): CB 29.239 29.239 28.976 0.263 RESID 3 (Q): H 8.780 8.780 8.169 0.611 RESID 4 (K): N 121.855 121.855 123.117 -1.262 RESID 4 (K): HA 4.004 4.004 4.600 -0.596 RESID 4 (K): C 177.638 177.638 178.046 -0.408 RESID 4 (K): CA 60.239 60.239 57.488 2.751 RESID 4 (K): CB 32.699 32.699 33.895 -1.196 RESID 4 (K): H 8.528 8.528 8.632 -0.104 RESID 5 (Q): N 116.397 116.397 120.074 -3.677 RESID 5 (Q): HA 3.941 3.941 3.907 0.034 RESID 5 (Q): C 178.761 178.761 178.100 0.661 RESID 5 (Q): CA 59.349 59.349 59.333 0.016 RESID 5 (Q): CB 27.950 27.950 27.866 0.084 RESID 5 (Q): H 8.223 8.223 8.656 -0.433 RESID 6 (Q): N 119.262 119.262 117.709 1.553 RESID 6 (Q): HA 4.128 4.128 4.069 0.059 RESID 6 (Q): C 179.018 179.018 178.568 0.450 RESID 6 (Q): CA 59.089 59.089 58.831 0.258 RESID 6 (Q): CB 28.710 28.710 28.033 0.677 RESID 6 (Q): H 7.848 7.848 8.763 -0.915 RESID 7 (I): N 121.296 121.296 119.881 1.415 RESID 7 (I): HA 3.583 3.583 3.706 -0.123 RESID 7 (I): C 177.833 177.833 177.912 -0.079 RESID 7 (I): CA 65.129 65.129 64.399 0.730 RESID 7 (I): CB 38.206 38.206 37.909 0.297 RESID 7 (I): H 8.095 8.095 7.502 0.593 RESID 8 (M): N 117.603 117.603 119.215 -1.612 RESID 8 (M): HA 3.985 3.985 3.847 0.138 RESID 8 (M): C 177.355 177.355 178.346 -0.991 RESID 8 (M): CA 59.932 59.932 59.388 0.544 RESID 8 (M): CB 32.721 32.721 32.024 0.697 RESID 8 (M): H 8.672 8.672 7.771 0.901 RESID 9 (A): N 118.774 118.774 121.158 -2.384 RESID 9 (A): HA 4.046 4.046 3.934 0.112 RESID 9 (A): C 180.546 180.546 179.133 1.413 RESID 9 (A): CA 55.385 55.385 55.182 0.203 RESID 9 (A): CB 17.898 17.898 17.862 0.036 RESID 9 (A): H 7.795 7.795 8.457 -0.662 RESID 10 (A): N 120.854 120.854 120.892 -0.038 RESID 10 (A): HA 4.205 4.205 4.030 0.175 RESID 10 (A): C 181.200 181.200 179.684 1.516 RESID 10 (A): CA 55.012 55.012 54.693 0.319 RESID 10 (A): CB 19.261 19.261 18.217 1.044 RESID 10 (A): H 7.438 7.438 7.447 -0.009 RESID 11 (L): N 120.775 120.775 118.688 2.087 RESID 11 (L): HA 3.748 3.748 3.779 -0.031 RESID 11 (L): C 179.041 179.041 178.976 0.065 RESID 11 (L): CA 58.346 58.346 57.664 0.682 RESID 11 (L): CB 39.977 39.977 41.498 -1.521 RESID 11 (L): H 8.757 8.757 7.669 1.088 RESID 12 (N): N 116.313 116.313 117.322 -1.009 RESID 12 (N): HA 4.564 4.564 4.466 0.098 RESID 12 (N): C 178.900 178.900 177.355 1.545 RESID 12 (N): CA 54.065 54.065 56.296 -2.231 RESID 12 (N): CB 36.993 36.993 38.496 -1.503 RESID 12 (N): H 8.850 8.850 8.401 0.449 RESID 13 (S): N 114.747 114.747 114.895 -0.148 RESID 13 (S): HA 4.370 4.370 4.140 0.230 RESID 13 (S): C 176.515 176.515 177.215 -0.700 RESID 13 (S): CA 61.141 61.141 61.333 -0.192 RESID 13 (S): CB 63.044 63.044 63.067 -0.023 RESID 13 (S): H 7.672 7.672 7.616 0.056 RESID 14 (Q): N 119.954 119.954 118.938 1.016 RESID 14 (Q): HA 4.218 4.218 4.090 0.128 RESID 14 (Q): C 178.208 178.208 177.552 0.656 RESID 14 (Q): CA 57.749 57.749 57.955 -0.206 RESID 14 (Q): CB 28.700 28.700 28.675 0.025 RESID 14 (Q): H 7.573 7.573 7.805 -0.232 RESID 15 (T): N 107.493 107.493 106.713 0.780 RESID 15 (T): HA 3.899 3.899 4.252 -0.353 RESID 15 (T): C 174.683 174.683 174.597 0.086 RESID 15 (T): CA 61.551 61.551 60.492 1.059 RESID 15 (T): CB 69.226 69.226 68.989 0.237 RESID 15 (T): H 7.741 7.741 7.393 0.348 RESID 16 (A): N 124.034 124.034 126.250 -2.216 RESID 16 (A): HA 4.135 4.135 3.933 0.202 RESID 16 (A): C 179.899 179.899 178.642 1.257 RESID 16 (A): CA 56.207 56.207 55.516 0.691 RESID 16 (A): CB 18.724 18.724 18.170 0.554 RESID 16 (A): H 6.873 6.873 7.171 -0.298 RESID 17 (V): N 117.150 117.150 118.881 -1.731 RESID 17 (V): HA 3.714 3.714 3.710 0.004 RESID 17 (V): C 178.537 178.537 177.102 1.435 RESID 17 (V): CA 66.508 66.508 64.797 1.711 RESID 17 (V): CB 31.693 31.693 31.377 0.316 RESID 17 (V): H 8.162 8.162 8.293 -0.131 RESID 18 (Q): N 119.489 119.489 120.788 -1.299 RESID 18 (Q): HA 4.057 4.057 4.046 0.011 RESID 18 (Q): C 180.429 180.429 178.478 1.951 RESID 18 (Q): CA 59.699 59.699 59.278 0.421 RESID 18 (Q): CB 29.186 29.186 28.414 0.772 RESID 18 (Q): H 8.451 8.451 8.066 0.385 RESID 19 (F): N 117.940 117.940 117.906 0.034 RESID 19 (F): HA 4.830 4.830 4.460 0.370 RESID 19 (F): C 177.858 177.858 178.187 -0.329 RESID 19 (F): CA 57.029 57.029 58.235 -1.206 RESID 19 (F): CB 35.905 35.905 38.147 -2.242 RESID 19 (F): H 8.924 8.924 8.559 0.365 RESID 20 (Q): N 120.297 120.297 120.781 -0.484 RESID 20 (Q): HA 4.106 4.106 3.963 0.143 RESID 20 (Q): C 178.986 178.986 178.366 0.620 RESID 20 (Q): CA 59.563 59.563 59.695 -0.132 RESID 20 (Q): CB 27.895 27.895 28.646 -0.751 RESID 20 (Q): H 8.264 8.264 8.092 0.172 RESID 21 (Q): N 118.595 118.595 118.342 0.253 RESID 21 (Q): HA 4.082 4.082 4.084 -0.002 RESID 21 (Q): C 178.806 178.806 178.536 0.270 RESID 21 (Q): CA 59.170 59.170 58.676 0.494 RESID 21 (Q): CB 28.196 28.196 28.656 -0.460 RESID 21 (Q): H 8.527 8.527 8.167 0.360 RESID 22 (Y): N 119.594 119.594 121.877 -2.283 RESID 22 (Y): HA 4.247 4.247 4.166 0.081 RESID 22 (Y): C 177.789 177.789 177.145 0.644 RESID 22 (Y): CA 61.712 61.712 61.089 0.623 RESID 22 (Y): CB 38.724 38.724 38.474 0.251 RESID 22 (Y): H 7.843 7.843 8.046 -0.203 RESID 23 (A): N 120.663 120.663 119.689 0.974 RESID 23 (A): HA 3.857 3.857 3.845 0.012 RESID 23 (A): C 179.319 179.319 179.063 0.256 RESID 23 (A): CA 55.589 55.589 54.517 1.072 RESID 23 (A): CB 18.482 18.482 18.304 0.178 RESID 23 (A): H 8.612 8.612 8.399 0.213 RESID 24 (A): N 119.002 119.002 120.546 -1.544 RESID 24 (A): HA 3.938 3.938 4.080 -0.142 RESID 24 (A): C 178.987 178.987 178.615 0.372 RESID 24 (A): CA 54.317 54.317 54.238 0.079 RESID 24 (A): CB 17.891 17.891 18.495 -0.604 RESID 24 (A): H 8.168 8.168 7.720 0.448 RESID 25 (Q): N 115.599 115.599 115.351 0.248 RESID 25 (Q): HA 4.004 4.004 4.095 -0.091 RESID 25 (Q): C 177.818 177.818 177.105 0.713 RESID 25 (Q): CA 57.454 57.454 57.400 0.054 RESID 25 (Q): CB 28.455 28.455 28.860 -0.405 RESID 25 (Q): H 7.300 7.300 7.532 -0.232 RESID 26 (Q): N 116.989 116.989 117.030 -0.041 RESID 26 (Q): HA 3.704 3.704 4.049 -0.345 RESID 26 (Q): C 175.979 175.979 176.037 -0.058 RESID 26 (Q): CA 56.788 56.788 56.633 0.155 RESID 26 (Q): CB 29.080 29.080 31.123 -2.043 RESID 26 (Q): H 7.401 7.401 7.334 0.067 RESID 27 (Y): N 114.712 114.712 118.477 -3.765 RESID 27 (Y): HA 5.078 5.078 4.992 0.086 RESID 27 (Y): C 172.931 172.931 173.695 -0.764 RESID 27 (Y): CA 55.167 55.167 54.028 1.139 RESID 27 (Y): CB 39.660 39.660 37.965 1.695 RESID 27 (Y): H 7.675 7.675 8.310 -0.635 RESID 28 (P): HA 4.362 4.362 4.359 0.003 RESID 28 (P): C 179.333 179.333 177.942 1.391 RESID 28 (P): CA 64.394 64.394 63.937 0.457 RESID 28 (P): CB 31.254 31.254 32.487 -1.233 RESID 29 (G): N 110.091 110.091 112.620 -2.529 RESID 29 (G): C 173.218 173.218 174.309 -1.091 RESID 29 (G): CA 45.912 45.912 45.173 0.739 RESID 29 (G): H 8.826 8.826 8.707 0.119 RESID 30 (N): N 118.603 118.603 121.385 -2.782 RESID 30 (N): HA 4.999 4.999 5.042 -0.043 RESID 30 (N): C 173.977 173.977 174.386 -0.409 RESID 30 (N): CA 51.185 51.185 51.977 -0.792 RESID 30 (N): CB 38.426 38.426 38.678 -0.252 RESID 30 (N): H 7.293 7.293 7.781 -0.488 RESID 31 (Y): N 125.240 125.240 125.644 -0.404 RESID 31 (Y): HA 3.898 3.898 4.329 -0.431 RESID 31 (Y): C 177.343 177.343 176.672 0.671 RESID 31 (Y): CA 61.811 61.811 62.126 -0.315 RESID 31 (Y): CB 38.357 38.357 38.925 -0.568 RESID 31 (Y): H 8.509 8.509 8.372 0.137 RESID 32 (E): N 118.993 118.993 116.599 2.394 RESID 32 (E): HA 3.900 3.900 3.715 0.185 RESID 32 (E): C 179.549 179.549 178.512 1.037 RESID 32 (E): CA 60.112 60.112 59.525 0.587 RESID 32 (E): CB 29.168 29.168 28.027 1.141 RESID 32 (E): H 8.714 8.714 8.760 -0.046 RESID 33 (Q): N 117.037 117.037 118.567 -1.530 RESID 33 (Q): HA 3.733 3.733 4.064 -0.331 RESID 33 (Q): C 179.119 179.119 178.799 0.320 RESID 33 (Q): CA 57.702 57.702 58.450 -0.748 RESID 33 (Q): CB 27.626 27.626 27.698 -0.072 RESID 33 (Q): H 7.536 7.536 8.328 -0.792 RESID 34 (Q): N 117.723 117.723 119.755 -2.032 RESID 34 (Q): HA 3.811 3.811 4.096 -0.285 RESID 34 (Q): C 177.634 177.634 178.644 -1.010 RESID 34 (Q): CA 60.165 60.165 59.593 0.572 RESID 34 (Q): CB 27.501 27.501 28.442 -0.941 RESID 34 (Q): H 7.968 7.968 8.437 -0.469 RESID 35 (Q): N 115.293 115.293 118.537 -3.244 RESID 35 (Q): HA 3.791 3.791 4.060 -0.269 RESID 35 (Q): C 178.757 178.757 178.632 0.125 RESID 35 (Q): CA 58.610 58.610 58.130 0.480 RESID 35 (Q): CB 28.205 28.205 28.197 0.008 RESID 35 (Q): H 7.870 7.870 7.628 0.242 RESID 36 (I): N 120.769 120.769 121.221 -0.452 RESID 36 (I): HA 3.564 3.564 3.678 -0.114 RESID 36 (I): C 178.273 178.273 178.115 0.158 RESID 36 (I): CA 65.236 65.236 65.289 -0.053 RESID 36 (I): CB 38.373 38.373 37.779 0.594 RESID 36 (I): H 7.503 7.503 7.808 -0.305 RESID 37 (L): N 121.056 121.056 121.993 -0.937 RESID 37 (L): HA 4.309 4.309 4.184 0.125 RESID 37 (L): C 178.348 178.348 178.734 -0.386 RESID 37 (L): CA 57.734 57.734 58.007 -0.273 RESID 37 (L): CB 41.516 41.516 41.952 -0.436 RESID 37 (L): H 7.678 7.678 8.351 -0.673 RESID 38 (I): N 119.334 119.334 118.933 0.401 RESID 38 (I): HA 3.341 3.341 3.542 -0.201 RESID 38 (I): C 177.371 177.371 177.772 -0.401 RESID 38 (I): CA 67.085 67.085 65.739 1.346 RESID 38 (I): CB 38.349 38.349 37.570 0.779 RESID 38 (I): H 8.702 8.702 7.959 0.743 RESID 39 (R): N 117.798 117.798 120.226 -2.428 RESID 39 (R): HA 4.215 4.215 3.851 0.364 RESID 39 (R): C 179.555 179.555 178.663 0.892 RESID 39 (R): CA 59.459 59.459 60.262 -0.803 RESID 39 (R): CB 29.752 29.752 30.105 -0.353 RESID 39 (R): H 7.739 7.739 8.217 -0.478 RESID 40 (Q): N 119.432 119.432 118.966 0.466 RESID 40 (Q): HA 4.137 4.137 4.089 0.048 RESID 40 (Q): C 179.522 179.522 178.765 0.757 RESID 40 (Q): CA 59.260 59.260 59.280 -0.020 RESID 40 (Q): CB 28.358 28.358 28.453 -0.095 RESID 40 (Q): H 7.811 7.811 7.837 -0.026 RESID 41 (L): N 121.592 121.592 120.439 1.153 RESID 41 (L): HA 3.687 3.687 3.852 -0.165 RESID 41 (L): C 178.974 178.974 179.666 -0.692 RESID 41 (L): CA 57.963 57.963 57.835 0.128 RESID 41 (L): CB 39.852 39.852 41.004 -1.151 RESID 41 (L): H 8.648 8.648 8.455 0.193 RESID 42 (Q): N 119.054 119.054 118.345 0.709 RESID 42 (Q): HA 4.544 4.544 4.315 0.229 RESID 42 (Q): C 180.176 180.176 178.978 1.198 RESID 42 (Q): CA 59.234 59.234 58.897 0.337 RESID 42 (Q): CB 27.920 27.920 28.299 -0.379 RESID 42 (Q): H 8.641 8.641 8.728 -0.087 RESID 43 (E): N 121.517 121.517 119.778 1.739 RESID 43 (E): HA 4.236 4.236 4.081 0.155 RESID 43 (E): C 179.721 179.721 179.044 0.677 RESID 43 (E): CA 59.667 59.667 59.378 0.289 RESID 43 (E): CB 29.258 29.258 29.359 -0.101 RESID 43 (E): H 8.111 8.111 7.921 0.190 RESID 44 (Q): N 119.240 119.240 119.215 0.025 RESID 44 (Q): HA 4.116 4.116 4.105 0.011 RESID 44 (Q): C 179.012 179.012 178.734 0.278 RESID 44 (Q): CA 59.149 59.149 58.302 0.847 RESID 44 (Q): CB 28.854 28.854 28.456 0.398 RESID 44 (Q): H 8.372 8.372 8.249 0.123 RESID 45 (H): N 121.705 121.705 118.669 3.036 RESID 45 (H): HA 4.280 4.280 4.373 -0.093 RESID 45 (H): C 176.395 176.395 177.672 -1.277 RESID 45 (H): CA 60.359 60.359 60.062 0.297 RESID 45 (H): CB 32.325 32.325 29.987 2.338 RESID 45 (H): H 9.472 9.472 8.478 0.994 RESID 46 (Y): N 119.039 119.039 120.533 -1.494 RESID 46 (Y): HA 3.849 3.849 4.225 -0.376 RESID 46 (Y): C 176.664 176.664 177.312 -0.648 RESID 46 (Y): CA 62.251 62.251 61.347 0.904 RESID 46 (Y): CB 37.672 37.672 38.405 -0.733 RESID 46 (Y): H 8.253 8.253 8.281 -0.028 RESID 47 (Q): N 116.407 116.407 117.336 -0.929 RESID 47 (Q): HA 3.784 3.784 3.891 -0.107 RESID 47 (Q): C 179.048 179.048 178.463 0.585 RESID 47 (Q): CA 58.949 58.949 58.634 0.315 RESID 47 (Q): CB 28.181 28.181 27.635 0.546 RESID 47 (Q): H 7.814 7.814 7.848 -0.034 RESID 48 (Q): N 119.803 119.803 120.604 -0.801 RESID 48 (Q): HA 3.977 3.977 4.249 -0.272 RESID 48 (Q): C 177.741 177.741 178.471 -0.730 RESID 48 (Q): CA 58.314 58.314 59.048 -0.735 RESID 48 (Q): CB 28.328 28.328 28.300 0.027 RESID 48 (Q): H 8.645 8.645 7.832 0.813 RESID 49 (Y): N 121.342 121.342 120.773 0.569 RESID 49 (Y): HA 3.640 3.640 4.109 -0.469 RESID 49 (Y): C 176.021 176.021 177.670 -1.649 RESID 49 (Y): CA 62.109 62.109 61.767 0.341 RESID 49 (Y): CB 38.907 38.907 38.413 0.494 RESID 49 (Y): H 9.105 9.105 7.565 1.540 RESID 50 (M): N 115.522 115.522 118.569 -3.047 RESID 50 (M): HA 4.040 4.040 3.889 0.151 RESID 50 (M): C 179.841 179.841 178.146 1.695 RESID 50 (M): CA 56.623 56.623 58.623 -2.000 RESID 50 (M): CB 30.099 30.099 32.308 -2.209 RESID 50 (M): H 8.060 8.060 7.953 0.107 RESID 51 (Q): N 118.942 118.942 118.084 0.858 RESID 51 (Q): HA 4.065 4.065 3.938 0.127 RESID 51 (Q): C 178.707 178.707 178.460 0.247 RESID 51 (Q): CA 58.941 58.941 58.952 -0.011 RESID 51 (Q): CB 28.489 28.489 28.547 -0.058 RESID 51 (Q): H 7.830 7.830 8.359 -0.529 RESID 52 (Q): N 119.210 119.210 120.390 -1.180 RESID 52 (Q): HA 4.057 4.057 4.056 0.001 RESID 52 (Q): C 178.738 178.738 178.260 0.478 RESID 52 (Q): CA 58.749 58.749 58.357 0.392 RESID 52 (Q): CB 28.403 28.403 28.090 0.313 RESID 52 (Q): H 8.187 8.187 8.104 0.083 RESID 53 (L): N 121.233 121.233 119.513 1.720 RESID 53 (L): HA 3.841 3.841 3.883 -0.042 RESID 53 (L): C 179.191 179.191 178.755 0.436 RESID 53 (L): CA 57.745 57.745 57.484 0.261 RESID 53 (L): CB 41.866 41.866 41.538 0.328 RESID 53 (L): H 8.441 8.441 7.844 0.597 RESID 54 (Y): N 118.505 118.505 120.073 -1.568 RESID 54 (Y): HA 4.318 4.318 4.017 0.301 RESID 54 (Y): C 177.535 177.535 177.290 0.245 RESID 54 (Y): CA 60.477 60.477 61.576 -1.099 RESID 54 (Y): CB 37.786 37.786 37.980 -0.194 RESID 54 (Y): H 7.819 7.819 7.801 0.018 RESID 55 (Q): N 117.299 117.299 118.550 -1.251 RESID 55 (Q): HA 3.899 3.899 3.507 0.392 RESID 55 (Q): C 179.041 179.041 178.246 0.795 RESID 55 (Q): CA 58.709 58.709 58.724 -0.014 RESID 55 (Q): CB 28.215 28.215 28.588 -0.373 RESID 55 (Q): H 7.735 7.735 7.637 0.098 RESID 56 (V): N 120.879 120.879 120.834 0.045 RESID 56 (V): HA 3.792 3.792 3.580 0.212 RESID 56 (V): C 178.262 178.262 178.033 0.229 RESID 56 (V): CA 65.942 65.942 66.637 -0.695 RESID 56 (V): CB 31.879 31.879 31.130 0.749 RESID 56 (V): H 8.014 8.014 7.903 0.111 RESID 57 (Q): N 120.513 120.513 119.200 1.313 RESID 57 (Q): HA 4.060 4.060 4.006 0.054 RESID 57 (Q): C 178.772 178.772 178.923 -0.151 RESID 57 (Q): CA 58.616 58.616 58.880 -0.264 RESID 57 (Q): CB 27.985 27.985 28.681 -0.696 RESID 57 (Q): H 8.103 8.103 7.986 0.117 RESID 58 (L): N 121.244 121.244 119.568 1.676 RESID 58 (L): HA 4.005 4.005 3.915 0.090 RESID 58 (L): C 179.134 179.134 178.606 0.528 RESID 58 (L): CA 57.506 57.506 57.262 0.244 RESID 58 (L): CB 41.803 41.803 41.317 0.486 RESID 58 (L): H 8.176 8.176 8.040 0.136 RESID 59 (A): N 121.608 121.608 121.746 -0.138 RESID 59 (A): HA 4.165 4.165 3.836 0.329 RESID 59 (A): C 180.497 180.497 179.817 0.680 RESID 59 (A): CA 54.582 54.582 55.209 -0.627 RESID 59 (A): CB 18.053 18.053 17.922 0.131 RESID 59 (A): H 7.833 7.833 8.097 -0.264 RESID 60 (Q): N 118.335 118.335 117.702 0.633 RESID 60 (Q): HA 4.148 4.148 3.912 0.236 RESID 60 (Q): C 178.334 178.334 178.837 -0.503 RESID 60 (Q): CA 57.977 57.977 58.904 -0.927 RESID 60 (Q): CB 28.435 28.435 28.614 -0.179 RESID 60 (Q): H 8.081 8.081 7.790 0.291 RESID 61 (Q): N 120.206 120.206 119.229 0.977 RESID 61 (Q): HA 4.162 4.162 3.982 0.180 RESID 61 (Q): C 178.002 178.002 178.636 -0.634 RESID 61 (Q): CA 57.905 57.905 58.873 -0.968 RESID 61 (Q): CB 28.579 28.579 28.526 0.053 RESID 61 (Q): H 8.111 8.111 7.674 0.437 RESID 62 (Q): N 118.980 118.980 118.726 0.254 RESID 62 (Q): HA 4.129 4.129 4.003 0.126 RESID 62 (Q): C 177.624 177.624 178.368 -0.744 RESID 62 (Q): CA 57.636 57.636 58.838 -1.202 RESID 62 (Q): CB 28.636 28.636 28.355 0.281 RESID 62 (Q): H 8.203 8.203 8.366 -0.163 RESID 63 (A): N 122.712 122.712 121.096 1.616 RESID 63 (A): HA 4.206 4.206 4.003 0.203 RESID 63 (A): C 178.922 178.922 178.544 0.378 RESID 63 (A): CA 53.896 53.896 54.694 -0.798 RESID 63 (A): CB 18.459 18.459 18.423 0.036 RESID 63 (A): H 8.004 8.004 7.941 0.063 RESID 64 (A): N 120.813 120.813 120.127 0.686 RESID 64 (A): HA 4.232 4.232 4.229 0.003 RESID 64 (A): C 178.732 178.732 178.676 0.056 RESID 64 (A): CA 53.516 53.516 53.613 -0.097 RESID 64 (A): CB 18.630 18.630 19.381 -0.751 RESID 64 (A): H 7.837 7.837 7.521 0.316 RESID 65 (L): N 119.196 119.196 117.612 1.584 RESID 65 (L): HA 4.257 4.257 4.240 0.017 RESID 65 (L): C 178.038 178.038 177.589 0.449 RESID 65 (L): CA 55.822 55.822 55.664 0.158 RESID 65 (L): CB 42.264 42.264 42.816 -0.553 RESID 65 (L): H 7.765 7.765 7.727 0.038 RESID 66 (Q): N 119.365 119.365 114.576 4.789 RESID 66 (Q): HA 4.275 4.275 3.903 0.372 RESID 66 (Q): C 176.120 176.120 175.415 0.705 RESID 66 (Q): CA 56.067 56.067 56.529 -0.462 RESID 66 (Q): CB 29.132 29.132 26.650 2.482 RESID 66 (Q): H 7.967 7.967 7.821 0.146 RESID 67 (K): N 121.521 121.521 118.925 2.596 RESID 67 (K): HA 4.309 4.309 4.295 0.014 RESID 67 (K): C 176.437 176.437 176.481 -0.044 RESID 67 (K): CA 56.389 56.389 56.362 0.027 RESID 67 (K): CB 33.041 33.041 29.830 3.211 RESID 67 (K): H 8.053 8.053 8.209 -0.156 RESID 68 (Q): N 121.970 121.970 120.509 1.461 RESID 68 (Q): HA 4.339 4.339 4.343 -0.004 RESID 68 (Q): C 175.120 175.120 175.096 0.024 RESID 68 (Q): CA 56.000 56.000 55.446 0.554 RESID 68 (Q): CB 29.498 29.498 29.144 0.354 RESID 68 (Q): H 8.314 8.314 7.875 0.439 N HA C CA CB H RESID 3 (Q): 1.661 0.046 1.388 1.106 0.263 0.611 RESID 4 (K): -1.262 -0.596 -0.408 2.751 -1.196 -0.104 RESID 5 (Q): -3.677 0.034 0.661 0.016 0.084 -0.433 RESID 6 (Q): 1.553 0.059 0.450 0.258 0.677 -0.915 RESID 7 (I): 1.415 -0.123 -0.079 0.730 0.297 0.593 RESID 8 (M): -1.612 0.138 -0.991 0.544 0.697 0.901 RESID 9 (A): -2.384 0.112 1.413 0.203 0.036 -0.662 RESID 10 (A): -0.038 0.175 1.516 0.319 1.044 -0.009 RESID 11 (L): 2.087 -0.031 0.065 0.682 -1.521 1.088 RESID 12 (N): -1.009 0.098 1.545 -2.231 -1.503 0.449 RESID 13 (S): -0.148 0.230 -0.700 -0.192 -0.023 0.056 RESID 14 (Q): 1.016 0.128 0.656 -0.206 0.025 -0.232 RESID 15 (T): 0.780 -0.353 0.086 1.059 0.237 0.348 RESID 16 (A): -2.216 0.202 1.257 0.691 0.554 -0.298 RESID 17 (V): -1.731 0.004 1.435 1.711 0.316 -0.131 RESID 18 (Q): -1.299 0.011 1.951 0.421 0.772 0.385 RESID 19 (F): 0.034 0.370 -0.329 -1.206 -2.242 0.365 RESID 20 (Q): -0.484 0.143 0.620 -0.132 -0.751 0.172 RESID 21 (Q): 0.253 -0.002 0.270 0.494 -0.460 0.360 RESID 22 (Y): -2.283 0.081 0.644 0.623 0.251 -0.203 RESID 23 (A): 0.974 0.012 0.256 1.072 0.178 0.213 RESID 24 (A): -1.544 -0.142 0.372 0.079 -0.604 0.448 RESID 25 (Q): 0.248 -0.091 0.713 0.054 -0.405 -0.232 RESID 26 (Q): -0.041 -0.345 -0.058 0.155 -2.043 0.067 RESID 27 (Y): -3.765 0.086 -0.764 1.139 1.695 -0.635 RESID 28 (P): ----- 0.003 1.391 0.457 -1.233 ----- RESID 29 (G): -2.529 ----- -1.091 0.739 ----- 0.119 RESID 30 (N): -2.782 -0.043 -0.409 -0.792 -0.252 -0.488 RESID 31 (Y): -0.404 -0.431 0.671 -0.315 -0.568 0.137 RESID 32 (E): 2.394 0.185 1.037 0.587 1.141 -0.046 RESID 33 (Q): -1.530 -0.331 0.320 -0.748 -0.072 -0.792 RESID 34 (Q): -2.032 -0.285 -1.010 0.572 -0.941 -0.469 RESID 35 (Q): -3.244 -0.269 0.125 0.480 0.008 0.242 RESID 36 (I): -0.452 -0.114 0.158 -0.053 0.594 -0.305 RESID 37 (L): -0.937 0.125 -0.386 -0.273 -0.436 -0.673 RESID 38 (I): 0.401 -0.201 -0.401 1.346 0.779 0.743 RESID 39 (R): -2.428 0.364 0.892 -0.803 -0.353 -0.478 RESID 40 (Q): 0.466 0.048 0.757 -0.020 -0.095 -0.026 RESID 41 (L): 1.153 -0.165 -0.692 0.128 -1.151 0.193 RESID 42 (Q): 0.709 0.229 1.198 0.337 -0.379 -0.087 RESID 43 (E): 1.739 0.155 0.677 0.289 -0.101 0.190 RESID 44 (Q): 0.025 0.011 0.278 0.847 0.398 0.123 RESID 45 (H): 3.036 -0.093 -1.277 0.297 2.338 0.994 RESID 46 (Y): -1.494 -0.376 -0.648 0.904 -0.733 -0.028 RESID 47 (Q): -0.929 -0.107 0.585 0.315 0.546 -0.034 RESID 48 (Q): -0.801 -0.272 -0.730 -0.735 0.027 0.813 RESID 49 (Y): 0.569 -0.469 -1.649 0.341 0.494 1.540 RESID 50 (M): -3.047 0.151 1.695 -2.000 -2.209 0.107 RESID 51 (Q): 0.858 0.127 0.247 -0.011 -0.058 -0.529 RESID 52 (Q): -1.180 0.001 0.478 0.392 0.313 0.083 RESID 53 (L): 1.720 -0.042 0.436 0.261 0.328 0.597 RESID 54 (Y): -1.568 0.301 0.245 -1.099 -0.194 0.018 RESID 55 (Q): -1.251 0.392 0.795 -0.014 -0.373 0.098 RESID 56 (V): 0.045 0.212 0.229 -0.695 0.749 0.111 RESID 57 (Q): 1.313 0.054 -0.151 -0.264 -0.696 0.117 RESID 58 (L): 1.676 0.090 0.528 0.244 0.486 0.136 RESID 59 (A): -0.138 0.329 0.680 -0.627 0.131 -0.264 RESID 60 (Q): 0.633 0.236 -0.503 -0.927 -0.179 0.291 RESID 61 (Q): 0.977 0.180 -0.634 -0.968 0.053 0.437 RESID 62 (Q): 0.254 0.126 -0.744 -1.202 0.281 -0.163 RESID 63 (A): 1.616 0.203 0.378 -0.798 0.036 0.063 RESID 64 (A): 0.686 0.003 0.056 -0.097 -0.751 0.316 RESID 65 (L): 1.584 0.017 0.449 0.158 -0.553 0.038 RESID 66 (Q): 4.789 0.372 0.705 -0.462 2.482 0.146 RESID 67 (K): 2.596 0.014 -0.044 0.027 3.211 -0.156 RESID 68 (Q): 1.461 -0.004 0.024 0.554 0.354 0.439 DATA CS_STAT_INFO N RMS: 1.730 ppm Count: 65 Average Difference: 0.146 +/- 1.737 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 68 Average Difference: -0.021 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 67 Average Difference: -0.258 +/- 0.775 ppm DATA CS_STAT_INFO CA RMS: 0.808 ppm Count: 67 Average Difference: -0.103 +/- 0.807 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 66 Average Difference: 0.001 +/- 0.965 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 65 Average Difference: -0.088 +/- 0.458 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.278 0.169 RESID 2 (Q): C 176.144 176.144 175.971 0.173 RESID 2 (Q): CA 56.209 56.209 56.341 -0.132 RESID 2 (Q): CB 29.459 29.459 29.172 0.286 RESID 3 (Q): N 122.052 122.052 113.765 8.287 RESID 3 (Q): HA 4.323 4.323 3.915 0.408 RESID 3 (Q): C 176.988 176.988 176.847 0.141 RESID 3 (Q): CA 57.403 57.403 57.105 0.298 RESID 3 (Q): CB 29.239 29.239 27.400 1.839 RESID 3 (Q): H 8.780 8.780 8.667 0.113 RESID 4 (K): N 121.855 121.855 119.767 2.088 RESID 4 (K): HA 4.004 4.004 3.894 0.110 RESID 4 (K): C 177.638 177.638 178.028 -0.390 RESID 4 (K): CA 60.239 60.239 59.611 0.628 RESID 4 (K): CB 32.699 32.699 32.245 0.454 RESID 4 (K): H 8.528 8.528 7.550 0.978 RESID 5 (Q): N 116.397 116.397 117.355 -0.958 RESID 5 (Q): HA 3.941 3.941 3.959 -0.018 RESID 5 (Q): C 178.761 178.761 178.225 0.536 RESID 5 (Q): CA 59.349 59.349 59.037 0.312 RESID 5 (Q): CB 27.950 27.950 27.946 0.004 RESID 5 (Q): H 8.223 8.223 8.629 -0.406 RESID 6 (Q): N 119.262 119.262 118.289 0.973 RESID 6 (Q): HA 4.128 4.128 4.071 0.057 RESID 6 (Q): C 179.018 179.018 178.688 0.330 RESID 6 (Q): CA 59.089 59.089 58.813 0.276 RESID 6 (Q): CB 28.710 28.710 28.433 0.277 RESID 6 (Q): H 7.848 7.848 7.676 0.172 RESID 7 (I): N 121.296 121.296 119.744 1.552 RESID 7 (I): HA 3.583 3.583 3.733 -0.150 RESID 7 (I): C 177.833 177.833 177.946 -0.113 RESID 7 (I): CA 65.129 65.129 64.925 0.204 RESID 7 (I): CB 38.206 38.206 37.861 0.345 RESID 7 (I): H 8.095 8.095 7.410 0.685 RESID 8 (M): N 117.603 117.603 118.940 -1.337 RESID 8 (M): HA 3.985 3.985 3.983 0.002 RESID 8 (M): C 177.355 177.355 178.344 -0.989 RESID 8 (M): CA 59.932 59.932 59.458 0.474 RESID 8 (M): CB 32.721 32.721 32.145 0.576 RESID 8 (M): H 8.672 8.672 7.894 0.778 RESID 9 (A): N 118.774 118.774 121.583 -2.809 RESID 9 (A): HA 4.046 4.046 3.973 0.073 RESID 9 (A): C 180.546 180.546 179.206 1.340 RESID 9 (A): CA 55.385 55.385 55.120 0.265 RESID 9 (A): CB 17.898 17.898 17.792 0.106 RESID 9 (A): H 7.795 7.795 8.191 -0.396 RESID 10 (A): N 120.854 120.854 121.590 -0.736 RESID 10 (A): HA 4.205 4.205 4.009 0.196 RESID 10 (A): C 181.200 181.200 179.598 1.602 RESID 10 (A): CA 55.012 55.012 54.925 0.087 RESID 10 (A): CB 19.261 19.261 18.134 1.127 RESID 10 (A): H 7.438 7.438 7.467 -0.029 RESID 11 (L): N 120.775 120.775 118.423 2.352 RESID 11 (L): HA 3.748 3.748 3.695 0.053 RESID 11 (L): C 179.041 179.041 179.286 -0.245 RESID 11 (L): CA 58.346 58.346 57.867 0.478 RESID 11 (L): CB 39.977 39.977 41.208 -1.231 RESID 11 (L): H 8.757 8.757 7.745 1.012 RESID 12 (N): N 116.313 116.313 118.430 -2.117 RESID 12 (N): HA 4.564 4.564 4.565 -0.001 RESID 12 (N): C 178.900 178.900 177.671 1.229 RESID 12 (N): CA 54.065 54.065 56.292 -2.227 RESID 12 (N): CB 36.993 36.993 38.546 -1.553 RESID 12 (N): H 8.850 8.850 8.587 0.263 RESID 13 (S): N 114.747 114.747 115.981 -1.234 RESID 13 (S): HA 4.370 4.370 4.107 0.263 RESID 13 (S): C 176.515 176.515 176.294 0.221 RESID 13 (S): CA 61.141 61.141 60.944 0.197 RESID 13 (S): CB 63.044 63.044 63.084 -0.040 RESID 13 (S): H 7.672 7.672 7.974 -0.302 RESID 14 (Q): N 119.954 119.954 117.686 2.268 RESID 14 (Q): HA 4.218 4.218 4.152 0.066 RESID 14 (Q): C 178.208 178.208 177.776 0.432 RESID 14 (Q): CA 57.749 57.749 57.931 -0.182 RESID 14 (Q): CB 28.700 28.700 29.291 -0.591 RESID 14 (Q): H 7.573 7.573 7.677 -0.104 RESID 15 (T): N 107.493 107.493 107.499 -0.006 RESID 15 (T): HA 3.899 3.899 4.299 -0.400 RESID 15 (T): C 174.683 174.683 175.319 -0.636 RESID 15 (T): CA 61.551 61.551 61.319 0.232 RESID 15 (T): CB 69.226 69.226 69.340 -0.114 RESID 15 (T): H 7.741 7.741 7.825 -0.084 RESID 16 (A): N 124.034 124.034 126.389 -2.355 RESID 16 (A): HA 4.135 4.135 4.003 0.132 RESID 16 (A): C 179.899 179.899 178.722 1.177 RESID 16 (A): CA 56.207 56.207 55.588 0.619 RESID 16 (A): CB 18.724 18.724 17.970 0.754 RESID 16 (A): H 6.873 6.873 7.819 -0.946 RESID 17 (V): N 117.150 117.150 118.112 -0.962 RESID 17 (V): HA 3.714 3.714 3.736 -0.022 RESID 17 (V): C 178.537 178.537 177.372 1.165 RESID 17 (V): CA 66.508 66.508 64.523 1.985 RESID 17 (V): CB 31.693 31.693 31.406 0.287 RESID 17 (V): H 8.162 8.162 8.274 -0.112 RESID 18 (Q): N 119.489 119.489 120.424 -0.935 RESID 18 (Q): HA 4.057 4.057 4.064 -0.007 RESID 18 (Q): C 180.429 180.429 178.641 1.788 RESID 18 (Q): CA 59.699 59.699 59.172 0.527 RESID 18 (Q): CB 29.186 29.186 28.472 0.714 RESID 18 (Q): H 8.451 8.451 8.119 0.332 RESID 19 (F): N 117.940 117.940 117.912 0.028 RESID 19 (F): HA 4.830 4.830 4.523 0.307 RESID 19 (F): C 177.858 177.858 177.974 -0.116 RESID 19 (F): CA 57.029 57.029 57.864 -0.835 RESID 19 (F): CB 35.905 35.905 38.312 -2.406 RESID 19 (F): H 8.924 8.924 8.672 0.252 RESID 20 (Q): N 120.297 120.297 120.982 -0.685 RESID 20 (Q): HA 4.106 4.106 3.949 0.157 RESID 20 (Q): C 178.986 178.986 178.177 0.809 RESID 20 (Q): CA 59.563 59.563 59.804 -0.241 RESID 20 (Q): CB 27.895 27.895 28.583 -0.688 RESID 20 (Q): H 8.264 8.264 8.006 0.258 RESID 21 (Q): N 118.595 118.595 117.969 0.626 RESID 21 (Q): HA 4.082 4.082 4.074 0.008 RESID 21 (Q): C 178.806 178.806 178.546 0.260 RESID 21 (Q): CA 59.170 59.170 58.504 0.666 RESID 21 (Q): CB 28.196 28.196 28.301 -0.105 RESID 21 (Q): H 8.527 8.527 7.874 0.653 RESID 22 (Y): N 119.594 119.594 121.484 -1.890 RESID 22 (Y): HA 4.247 4.247 4.144 0.103 RESID 22 (Y): C 177.789 177.789 177.208 0.581 RESID 22 (Y): CA 61.712 61.712 60.803 0.909 RESID 22 (Y): CB 38.724 38.724 38.395 0.329 RESID 22 (Y): H 7.843 7.843 7.651 0.192 RESID 23 (A): N 120.663 120.663 121.261 -0.598 RESID 23 (A): HA 3.857 3.857 3.734 0.123 RESID 23 (A): C 179.319 179.319 178.652 0.667 RESID 23 (A): CA 55.589 55.589 54.905 0.684 RESID 23 (A): CB 18.482 18.482 18.249 0.233 RESID 23 (A): H 8.612 8.612 8.641 -0.029 RESID 24 (A): N 119.002 119.002 119.883 -0.881 RESID 24 (A): HA 3.938 3.938 4.122 -0.184 RESID 24 (A): C 178.987 178.987 178.808 0.179 RESID 24 (A): CA 54.317 54.317 54.201 0.116 RESID 24 (A): CB 17.891 17.891 18.498 -0.607 RESID 24 (A): H 8.168 8.168 8.143 0.025 RESID 25 (Q): N 115.599 115.599 116.027 -0.428 RESID 25 (Q): HA 4.004 4.004 4.038 -0.034 RESID 25 (Q): C 177.818 177.818 177.092 0.726 RESID 25 (Q): CA 57.454 57.454 58.020 -0.566 RESID 25 (Q): CB 28.455 28.455 28.469 -0.014 RESID 25 (Q): H 7.300 7.300 7.544 -0.244 RESID 26 (Q): N 116.989 116.989 116.821 0.168 RESID 26 (Q): HA 3.704 3.704 3.985 -0.281 RESID 26 (Q): C 175.979 175.979 176.163 -0.184 RESID 26 (Q): CA 56.788 56.788 57.041 -0.253 RESID 26 (Q): CB 29.080 29.080 30.578 -1.498 RESID 26 (Q): H 7.401 7.401 7.187 0.214 RESID 27 (Y): N 114.712 114.712 117.805 -3.093 RESID 27 (Y): HA 5.078 5.078 4.987 0.091 RESID 27 (Y): C 172.931 172.931 173.711 -0.780 RESID 27 (Y): CA 55.167 55.167 54.032 1.135 RESID 27 (Y): CB 39.660 39.660 37.977 1.683 RESID 27 (Y): H 7.675 7.675 8.228 -0.553 RESID 28 (P): HA 4.362 4.362 4.429 -0.067 RESID 28 (P): C 179.333 179.333 177.850 1.483 RESID 28 (P): CA 64.394 64.394 64.009 0.385 RESID 28 (P): CB 31.254 31.254 32.483 -1.229 RESID 29 (G): N 110.091 110.091 113.073 -2.982 RESID 29 (G): C 173.218 173.218 174.636 -1.418 RESID 29 (G): CA 45.912 45.912 45.353 0.559 RESID 29 (G): H 8.826 8.826 8.703 0.123 RESID 30 (N): N 118.603 118.603 122.265 -3.662 RESID 30 (N): HA 4.999 4.999 4.972 0.027 RESID 30 (N): C 173.977 173.977 174.990 -1.013 RESID 30 (N): CA 51.185 51.185 52.052 -0.867 RESID 30 (N): CB 38.426 38.426 38.095 0.331 RESID 30 (N): H 7.293 7.293 7.723 -0.430 RESID 31 (Y): N 125.240 125.240 126.229 -0.989 RESID 31 (Y): HA 3.898 3.898 4.109 -0.211 RESID 31 (Y): C 177.343 177.343 176.618 0.725 RESID 31 (Y): CA 61.811 61.811 62.553 -0.742 RESID 31 (Y): CB 38.357 38.357 38.874 -0.517 RESID 31 (Y): H 8.509 8.509 7.979 0.530 RESID 32 (E): N 118.993 118.993 116.695 2.298 RESID 32 (E): HA 3.900 3.900 3.790 0.110 RESID 32 (E): C 179.549 179.549 178.609 0.940 RESID 32 (E): CA 60.112 60.112 59.596 0.516 RESID 32 (E): CB 29.168 29.168 28.070 1.098 RESID 32 (E): H 8.714 8.714 8.820 -0.106 RESID 33 (Q): N 117.037 117.037 118.492 -1.455 RESID 33 (Q): HA 3.733 3.733 4.083 -0.350 RESID 33 (Q): C 179.119 179.119 178.807 0.312 RESID 33 (Q): CA 57.702 57.702 58.330 -0.628 RESID 33 (Q): CB 27.626 27.626 27.604 0.022 RESID 33 (Q): H 7.536 7.536 8.306 -0.770 RESID 34 (Q): N 117.723 117.723 119.901 -2.178 RESID 34 (Q): HA 3.811 3.811 4.097 -0.286 RESID 34 (Q): C 177.634 177.634 178.623 -0.989 RESID 34 (Q): CA 60.165 60.165 59.634 0.531 RESID 34 (Q): CB 27.501 27.501 28.458 -0.957 RESID 34 (Q): H 7.968 7.968 8.621 -0.653 RESID 35 (Q): N 115.293 115.293 118.481 -3.188 RESID 35 (Q): HA 3.791 3.791 4.089 -0.298 RESID 35 (Q): C 178.757 178.757 178.621 0.136 RESID 35 (Q): CA 58.610 58.610 58.051 0.559 RESID 35 (Q): CB 28.205 28.205 28.242 -0.037 RESID 35 (Q): H 7.870 7.870 7.585 0.285 RESID 36 (I): N 120.769 120.769 121.183 -0.414 RESID 36 (I): HA 3.564 3.564 3.695 -0.131 RESID 36 (I): C 178.273 178.273 178.241 0.032 RESID 36 (I): CA 65.236 65.236 65.225 0.011 RESID 36 (I): CB 38.373 38.373 37.740 0.633 RESID 36 (I): H 7.503 7.503 7.802 -0.299 RESID 37 (L): N 121.056 121.056 121.723 -0.667 RESID 37 (L): HA 4.309 4.309 4.096 0.213 RESID 37 (L): C 178.348 178.348 178.252 0.096 RESID 37 (L): CA 57.734 57.734 58.130 -0.396 RESID 37 (L): CB 41.516 41.516 41.752 -0.236 RESID 37 (L): H 7.678 7.678 8.355 -0.677 RESID 38 (I): N 119.334 119.334 119.111 0.223 RESID 38 (I): HA 3.341 3.341 3.584 -0.243 RESID 38 (I): C 177.371 177.371 177.903 -0.532 RESID 38 (I): CA 67.085 67.085 65.763 1.321 RESID 38 (I): CB 38.349 38.349 37.604 0.745 RESID 38 (I): H 8.702 8.702 8.036 0.666 RESID 39 (R): N 117.798 117.798 119.359 -1.561 RESID 39 (R): HA 4.215 4.215 3.897 0.318 RESID 39 (R): C 179.555 179.555 178.503 1.052 RESID 39 (R): CA 59.459 59.459 60.208 -0.749 RESID 39 (R): CB 29.752 29.752 30.081 -0.329 RESID 39 (R): H 7.739 7.739 8.465 -0.726 RESID 40 (Q): N 119.432 119.432 118.699 0.733 RESID 40 (Q): HA 4.137 4.137 4.123 0.014 RESID 40 (Q): C 179.522 179.522 178.618 0.904 RESID 40 (Q): CA 59.260 59.260 58.728 0.532 RESID 40 (Q): CB 28.358 28.358 28.730 -0.371 RESID 40 (Q): H 7.811 7.811 7.661 0.150 RESID 41 (L): N 121.592 121.592 120.724 0.868 RESID 41 (L): HA 3.687 3.687 3.776 -0.089 RESID 41 (L): C 178.974 178.974 179.255 -0.281 RESID 41 (L): CA 57.963 57.963 57.991 -0.028 RESID 41 (L): CB 39.852 39.852 41.099 -1.247 RESID 41 (L): H 8.648 8.648 8.384 0.264 RESID 42 (Q): N 119.054 119.054 118.126 0.928 RESID 42 (Q): HA 4.544 4.544 4.383 0.161 RESID 42 (Q): C 180.176 180.176 178.946 1.230 RESID 42 (Q): CA 59.234 59.234 59.296 -0.062 RESID 42 (Q): CB 27.920 27.920 28.793 -0.873 RESID 42 (Q): H 8.641 8.641 8.663 -0.022 RESID 43 (E): N 121.517 121.517 120.207 1.310 RESID 43 (E): HA 4.236 4.236 4.178 0.058 RESID 43 (E): C 179.721 179.721 178.988 0.733 RESID 43 (E): CA 59.667 59.667 59.384 0.283 RESID 43 (E): CB 29.258 29.258 29.461 -0.203 RESID 43 (E): H 8.111 8.111 7.620 0.491 RESID 44 (Q): N 119.240 119.240 119.448 -0.208 RESID 44 (Q): HA 4.116 4.116 4.078 0.038 RESID 44 (Q): C 179.012 179.012 178.288 0.724 RESID 44 (Q): CA 59.149 59.149 58.883 0.266 RESID 44 (Q): CB 28.854 28.854 28.658 0.196 RESID 44 (Q): H 8.372 8.372 8.389 -0.017 RESID 45 (H): N 121.705 121.705 119.741 1.964 RESID 45 (H): HA 4.280 4.280 4.282 -0.002 RESID 45 (H): C 176.395 176.395 177.373 -0.978 RESID 45 (H): CA 60.359 60.359 59.053 1.306 RESID 45 (H): CB 32.325 32.325 30.438 1.887 RESID 45 (H): H 9.472 9.472 8.459 1.013 RESID 46 (Y): N 119.039 119.039 120.756 -1.717 RESID 46 (Y): HA 3.849 3.849 4.057 -0.208 RESID 46 (Y): C 176.664 176.664 177.768 -1.104 RESID 46 (Y): CA 62.251 62.251 61.920 0.330 RESID 46 (Y): CB 37.672 37.672 38.361 -0.689 RESID 46 (Y): H 8.253 8.253 8.348 -0.095 RESID 47 (Q): N 116.407 116.407 117.619 -1.212 RESID 47 (Q): HA 3.784 3.784 3.948 -0.164 RESID 47 (Q): C 179.048 179.048 178.614 0.434 RESID 47 (Q): CA 58.949 58.949 58.730 0.219 RESID 47 (Q): CB 28.181 28.181 27.860 0.321 RESID 47 (Q): H 7.814 7.814 8.417 -0.603 RESID 48 (Q): N 119.803 119.803 120.431 -0.628 RESID 48 (Q): HA 3.977 3.977 4.125 -0.148 RESID 48 (Q): C 177.741 177.741 178.412 -0.671 RESID 48 (Q): CA 58.314 58.314 58.653 -0.339 RESID 48 (Q): CB 28.328 28.328 28.570 -0.242 RESID 48 (Q): H 8.645 8.645 8.216 0.429 RESID 49 (Y): N 121.342 121.342 121.732 -0.390 RESID 49 (Y): HA 3.640 3.640 4.186 -0.546 RESID 49 (Y): C 176.021 176.021 177.744 -1.723 RESID 49 (Y): CA 62.109 62.109 61.451 0.658 RESID 49 (Y): CB 38.907 38.907 37.953 0.954 RESID 49 (Y): H 9.105 9.105 8.551 0.554 RESID 50 (M): N 115.522 115.522 118.588 -3.066 RESID 50 (M): HA 4.040 4.040 3.744 0.296 RESID 50 (M): C 179.841 179.841 178.030 1.811 RESID 50 (M): CA 56.623 56.623 58.553 -1.930 RESID 50 (M): CB 30.099 30.099 32.206 -2.107 RESID 50 (M): H 8.060 8.060 8.198 -0.138 RESID 51 (Q): N 118.942 118.942 118.033 0.909 RESID 51 (Q): HA 4.065 4.065 3.903 0.162 RESID 51 (Q): C 178.707 178.707 178.447 0.260 RESID 51 (Q): CA 58.941 58.941 58.956 -0.015 RESID 51 (Q): CB 28.489 28.489 28.491 -0.002 RESID 51 (Q): H 7.830 7.830 8.052 -0.222 RESID 52 (Q): N 119.210 119.210 120.534 -1.324 RESID 52 (Q): HA 4.057 4.057 4.057 0.000 RESID 52 (Q): C 178.738 178.738 178.481 0.257 RESID 52 (Q): CA 58.749 58.749 58.828 -0.079 RESID 52 (Q): CB 28.403 28.403 28.694 -0.291 RESID 52 (Q): H 8.187 8.187 8.093 0.094 RESID 53 (L): N 121.233 121.233 119.491 1.742 RESID 53 (L): HA 3.841 3.841 3.797 0.044 RESID 53 (L): C 179.191 179.191 178.702 0.489 RESID 53 (L): CA 57.745 57.745 57.474 0.271 RESID 53 (L): CB 41.866 41.866 41.527 0.339 RESID 53 (L): H 8.441 8.441 8.045 0.396 RESID 54 (Y): N 118.505 118.505 119.489 -0.984 RESID 54 (Y): HA 4.318 4.318 3.957 0.361 RESID 54 (Y): C 177.535 177.535 177.082 0.453 RESID 54 (Y): CA 60.477 60.477 62.079 -1.602 RESID 54 (Y): CB 37.786 37.786 37.987 -0.201 RESID 54 (Y): H 7.819 7.819 7.859 -0.040 RESID 55 (Q): N 117.299 117.299 117.890 -0.591 RESID 55 (Q): HA 3.899 3.899 3.620 0.279 RESID 55 (Q): C 179.041 179.041 178.184 0.857 RESID 55 (Q): CA 58.709 58.709 58.614 0.095 RESID 55 (Q): CB 28.215 28.215 28.496 -0.281 RESID 55 (Q): H 7.735 7.735 7.631 0.104 RESID 56 (V): N 120.879 120.879 120.855 0.024 RESID 56 (V): HA 3.792 3.792 3.589 0.203 RESID 56 (V): C 178.262 178.262 178.047 0.215 RESID 56 (V): CA 65.942 65.942 66.513 -0.571 RESID 56 (V): CB 31.879 31.879 31.116 0.763 RESID 56 (V): H 8.014 8.014 7.766 0.248 RESID 57 (Q): N 120.513 120.513 119.223 1.290 RESID 57 (Q): HA 4.060 4.060 4.014 0.046 RESID 57 (Q): C 178.772 178.772 178.803 -0.031 RESID 57 (Q): CA 58.616 58.616 58.782 -0.166 RESID 57 (Q): CB 27.985 27.985 28.785 -0.800 RESID 57 (Q): H 8.103 8.103 8.162 -0.059 RESID 58 (L): N 121.244 121.244 117.181 4.063 RESID 58 (L): HA 4.005 4.005 4.098 -0.093 RESID 58 (L): C 179.134 179.134 178.165 0.969 RESID 58 (L): CA 57.506 57.506 57.713 -0.207 RESID 58 (L): CB 41.803 41.803 40.843 0.961 RESID 58 (L): H 8.176 8.176 7.823 0.353 RESID 59 (A): N 121.608 121.608 122.623 -1.015 RESID 59 (A): HA 4.165 4.165 3.805 0.360 RESID 59 (A): C 180.497 180.497 179.710 0.787 RESID 59 (A): CA 54.582 54.582 55.178 -0.596 RESID 59 (A): CB 18.053 18.053 18.230 -0.177 RESID 59 (A): H 7.833 7.833 7.938 -0.105 RESID 60 (Q): N 118.335 118.335 117.357 0.978 RESID 60 (Q): HA 4.148 4.148 3.920 0.228 RESID 60 (Q): C 178.334 178.334 178.906 -0.572 RESID 60 (Q): CA 57.977 57.977 58.843 -0.866 RESID 60 (Q): CB 28.435 28.435 28.504 -0.069 RESID 60 (Q): H 8.081 8.081 7.670 0.411 RESID 61 (Q): N 120.206 120.206 118.446 1.760 RESID 61 (Q): HA 4.162 4.162 4.001 0.161 RESID 61 (Q): C 178.002 178.002 178.497 -0.495 RESID 61 (Q): CA 57.905 57.905 58.732 -0.827 RESID 61 (Q): CB 28.579 28.579 28.340 0.239 RESID 61 (Q): H 8.111 8.111 7.518 0.593 RESID 62 (Q): N 118.980 118.980 118.338 0.642 RESID 62 (Q): HA 4.129 4.129 4.074 0.055 RESID 62 (Q): C 177.624 177.624 178.222 -0.598 RESID 62 (Q): CA 57.636 57.636 58.510 -0.873 RESID 62 (Q): CB 28.636 28.636 28.070 0.566 RESID 62 (Q): H 8.203 8.203 8.366 -0.163 RESID 63 (A): N 122.712 122.712 122.796 -0.084 RESID 63 (A): HA 4.206 4.206 4.052 0.154 RESID 63 (A): C 178.922 178.922 178.645 0.277 RESID 63 (A): CA 53.896 53.896 54.563 -0.667 RESID 63 (A): CB 18.459 18.459 18.358 0.102 RESID 63 (A): H 8.004 8.004 7.913 0.091 RESID 64 (A): N 120.813 120.813 119.983 0.830 RESID 64 (A): HA 4.232 4.232 4.338 -0.106 RESID 64 (A): C 178.732 178.732 178.836 -0.104 RESID 64 (A): CA 53.516 53.516 53.642 -0.126 RESID 64 (A): CB 18.630 18.630 19.254 -0.624 RESID 64 (A): H 7.837 7.837 7.401 0.436 RESID 65 (L): N 119.196 119.196 118.764 0.432 RESID 65 (L): HA 4.257 4.257 4.259 -0.002 RESID 65 (L): C 178.038 178.038 176.836 1.202 RESID 65 (L): CA 55.822 55.822 55.417 0.405 RESID 65 (L): CB 42.264 42.264 42.814 -0.550 RESID 65 (L): H 7.765 7.765 7.607 0.158 RESID 66 (Q): N 119.365 119.365 114.158 5.207 RESID 66 (Q): HA 4.275 4.275 3.974 0.301 RESID 66 (Q): C 176.120 176.120 175.797 0.323 RESID 66 (Q): CA 56.067 56.067 56.743 -0.676 RESID 66 (Q): CB 29.132 29.132 26.799 2.333 RESID 66 (Q): H 7.967 7.967 7.980 -0.013 RESID 67 (K): N 121.521 121.521 117.953 3.568 RESID 67 (K): HA 4.309 4.309 4.474 -0.165 RESID 67 (K): C 176.437 176.437 176.707 -0.270 RESID 67 (K): CA 56.389 56.389 55.812 0.577 RESID 67 (K): CB 33.041 33.041 32.568 0.473 RESID 67 (K): H 8.053 8.053 8.182 -0.129 RESID 68 (Q): N 121.970 121.970 118.929 3.041 RESID 68 (Q): HA 4.339 4.339 4.252 0.087 RESID 68 (Q): C 175.120 175.120 176.104 -0.984 RESID 68 (Q): CA 56.000 56.000 55.424 0.576 RESID 68 (Q): CB 29.498 29.498 26.332 3.166 RESID 68 (Q): H 8.314 8.314 8.229 0.085 N HA C CA CB H RESID 3 (Q): 8.287 0.408 0.141 0.298 1.839 0.113 RESID 4 (K): 2.088 0.110 -0.390 0.628 0.454 0.978 RESID 5 (Q): -0.958 -0.018 0.536 0.312 0.004 -0.406 RESID 6 (Q): 0.973 0.057 0.330 0.276 0.277 0.172 RESID 7 (I): 1.552 -0.150 -0.113 0.204 0.345 0.685 RESID 8 (M): -1.337 0.002 -0.989 0.474 0.576 0.778 RESID 9 (A): -2.809 0.073 1.340 0.265 0.106 -0.396 RESID 10 (A): -0.736 0.196 1.602 0.087 1.127 -0.029 RESID 11 (L): 2.352 0.053 -0.245 0.478 -1.231 1.012 RESID 12 (N): -2.117 -0.001 1.229 -2.227 -1.553 0.263 RESID 13 (S): -1.234 0.263 0.221 0.197 -0.040 -0.302 RESID 14 (Q): 2.268 0.066 0.432 -0.182 -0.591 -0.104 RESID 15 (T): -0.006 -0.400 -0.636 0.232 -0.114 -0.084 RESID 16 (A): -2.355 0.132 1.177 0.619 0.754 -0.946 RESID 17 (V): -0.962 -0.022 1.165 1.985 0.287 -0.112 RESID 18 (Q): -0.935 -0.007 1.788 0.527 0.714 0.332 RESID 19 (F): 0.028 0.307 -0.116 -0.835 -2.406 0.252 RESID 20 (Q): -0.685 0.157 0.809 -0.241 -0.688 0.258 RESID 21 (Q): 0.626 0.008 0.260 0.666 -0.105 0.653 RESID 22 (Y): -1.890 0.103 0.581 0.909 0.329 0.192 RESID 23 (A): -0.598 0.123 0.667 0.684 0.233 -0.029 RESID 24 (A): -0.881 -0.184 0.179 0.116 -0.607 0.025 RESID 25 (Q): -0.428 -0.034 0.726 -0.566 -0.014 -0.244 RESID 26 (Q): 0.168 -0.281 -0.184 -0.253 -1.498 0.214 RESID 27 (Y): -3.093 0.091 -0.780 1.135 1.683 -0.553 RESID 28 (P): ----- -0.067 1.483 0.385 -1.229 ----- RESID 29 (G): -2.982 ----- -1.418 0.559 ----- 0.123 RESID 30 (N): -3.662 0.027 -1.013 -0.867 0.331 -0.430 RESID 31 (Y): -0.989 -0.211 0.725 -0.742 -0.517 0.530 RESID 32 (E): 2.298 0.110 0.940 0.516 1.098 -0.106 RESID 33 (Q): -1.455 -0.350 0.312 -0.628 0.022 -0.770 RESID 34 (Q): -2.178 -0.286 -0.989 0.531 -0.957 -0.653 RESID 35 (Q): -3.188 -0.298 0.136 0.559 -0.037 0.285 RESID 36 (I): -0.414 -0.131 0.032 0.011 0.633 -0.299 RESID 37 (L): -0.667 0.213 0.096 -0.396 -0.236 -0.677 RESID 38 (I): 0.223 -0.243 -0.532 1.321 0.745 0.666 RESID 39 (R): -1.561 0.318 1.052 -0.749 -0.329 -0.726 RESID 40 (Q): 0.733 0.014 0.904 0.532 -0.371 0.150 RESID 41 (L): 0.868 -0.089 -0.281 -0.028 -1.247 0.264 RESID 42 (Q): 0.928 0.161 1.230 -0.062 -0.873 -0.022 RESID 43 (E): 1.310 0.058 0.733 0.283 -0.203 0.491 RESID 44 (Q): -0.208 0.038 0.724 0.266 0.196 -0.017 RESID 45 (H): 1.964 -0.002 -0.978 1.306 1.887 1.013 RESID 46 (Y): -1.717 -0.208 -1.104 0.330 -0.689 -0.095 RESID 47 (Q): -1.212 -0.164 0.434 0.219 0.321 -0.603 RESID 48 (Q): -0.628 -0.148 -0.671 -0.339 -0.242 0.429 RESID 49 (Y): -0.390 -0.546 -1.723 0.658 0.954 0.554 RESID 50 (M): -3.066 0.296 1.811 -1.930 -2.107 -0.138 RESID 51 (Q): 0.909 0.162 0.260 -0.015 -0.002 -0.222 RESID 52 (Q): -1.324 0.000 0.257 -0.079 -0.291 0.094 RESID 53 (L): 1.742 0.044 0.489 0.271 0.339 0.396 RESID 54 (Y): -0.984 0.361 0.453 -1.602 -0.201 -0.040 RESID 55 (Q): -0.591 0.279 0.857 0.095 -0.281 0.104 RESID 56 (V): 0.024 0.203 0.215 -0.571 0.763 0.248 RESID 57 (Q): 1.290 0.046 -0.031 -0.166 -0.800 -0.059 RESID 58 (L): 4.063 -0.093 0.969 -0.207 0.961 0.353 RESID 59 (A): -1.015 0.360 0.787 -0.596 -0.177 -0.105 RESID 60 (Q): 0.978 0.228 -0.572 -0.866 -0.069 0.411 RESID 61 (Q): 1.760 0.161 -0.495 -0.827 0.239 0.593 RESID 62 (Q): 0.642 0.055 -0.598 -0.873 0.566 -0.163 RESID 63 (A): -0.084 0.154 0.277 -0.667 0.102 0.091 RESID 64 (A): 0.830 -0.106 -0.104 -0.126 -0.624 0.436 RESID 65 (L): 0.432 -0.002 1.202 0.405 -0.550 0.158 RESID 66 (Q): 5.207 0.301 0.323 -0.676 2.333 -0.013 RESID 67 (K): 3.568 -0.165 -0.270 0.577 0.473 -0.129 RESID 68 (Q): 3.041 0.087 -0.984 0.576 3.166 0.085 DATA CS_STAT_INFO N RMS: 2.069 ppm Count: 65 Average Difference: -0.028 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 68 Average Difference: -0.035 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 67 Average Difference: -0.222 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.718 ppm Count: 67 Average Difference: -0.031 +/- 0.723 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 66 Average Difference: -0.049 +/- 0.954 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 65 Average Difference: -0.076 +/- 0.430 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.553 -0.106 RESID 2 (Q): C 176.144 176.144 175.145 0.999 RESID 2 (Q): CA 56.209 56.209 55.630 0.579 RESID 2 (Q): CB 29.459 29.459 29.613 -0.154 RESID 3 (Q): N 122.052 122.052 125.671 -3.619 RESID 3 (Q): HA 4.323 4.323 4.569 -0.246 RESID 3 (Q): C 176.988 176.988 176.297 0.691 RESID 3 (Q): CA 57.403 57.403 55.270 2.133 RESID 3 (Q): CB 29.239 29.239 29.228 0.011 RESID 3 (Q): H 8.780 8.780 8.843 -0.063 RESID 4 (K): N 121.855 121.855 124.435 -2.580 RESID 4 (K): HA 4.004 4.004 3.947 0.057 RESID 4 (K): C 177.638 177.638 178.178 -0.540 RESID 4 (K): CA 60.239 60.239 60.139 0.100 RESID 4 (K): CB 32.699 32.699 32.594 0.105 RESID 4 (K): H 8.528 8.528 8.605 -0.077 RESID 5 (Q): N 116.397 116.397 117.864 -1.467 RESID 5 (Q): HA 3.941 3.941 4.015 -0.074 RESID 5 (Q): C 178.761 178.761 178.206 0.555 RESID 5 (Q): CA 59.349 59.349 58.269 1.080 RESID 5 (Q): CB 27.950 27.950 27.391 0.559 RESID 5 (Q): H 8.223 8.223 8.433 -0.210 RESID 6 (Q): N 119.262 119.262 119.582 -0.320 RESID 6 (Q): HA 4.128 4.128 4.082 0.046 RESID 6 (Q): C 179.018 179.018 178.636 0.382 RESID 6 (Q): CA 59.089 59.089 58.724 0.365 RESID 6 (Q): CB 28.710 28.710 28.532 0.177 RESID 6 (Q): H 7.848 7.848 7.893 -0.045 RESID 7 (I): N 121.296 121.296 120.553 0.743 RESID 7 (I): HA 3.583 3.583 3.746 -0.163 RESID 7 (I): C 177.833 177.833 177.999 -0.166 RESID 7 (I): CA 65.129 65.129 64.792 0.337 RESID 7 (I): CB 38.206 38.206 37.874 0.332 RESID 7 (I): H 8.095 8.095 7.467 0.628 RESID 8 (M): N 117.603 117.603 118.660 -1.057 RESID 8 (M): HA 3.985 3.985 4.105 -0.120 RESID 8 (M): C 177.355 177.355 178.340 -0.985 RESID 8 (M): CA 59.932 59.932 59.298 0.634 RESID 8 (M): CB 32.721 32.721 32.176 0.545 RESID 8 (M): H 8.672 8.672 7.755 0.917 RESID 9 (A): N 118.774 118.774 121.679 -2.905 RESID 9 (A): HA 4.046 4.046 3.989 0.057 RESID 9 (A): C 180.546 180.546 179.298 1.248 RESID 9 (A): CA 55.385 55.385 55.106 0.279 RESID 9 (A): CB 17.898 17.898 17.915 -0.017 RESID 9 (A): H 7.795 7.795 8.068 -0.273 RESID 10 (A): N 120.854 120.854 121.630 -0.776 RESID 10 (A): HA 4.205 4.205 3.986 0.219 RESID 10 (A): C 181.200 181.200 179.572 1.628 RESID 10 (A): CA 55.012 55.012 54.818 0.194 RESID 10 (A): CB 19.261 19.261 18.487 0.774 RESID 10 (A): H 7.438 7.438 7.701 -0.263 RESID 11 (L): N 120.775 120.775 118.669 2.106 RESID 11 (L): HA 3.748 3.748 4.126 -0.378 RESID 11 (L): C 179.041 179.041 179.539 -0.498 RESID 11 (L): CA 58.346 58.346 57.270 1.075 RESID 11 (L): CB 39.977 39.977 41.484 -1.508 RESID 11 (L): H 8.757 8.757 8.118 0.639 RESID 12 (N): N 116.313 116.313 118.333 -2.020 RESID 12 (N): HA 4.564 4.564 4.534 0.030 RESID 12 (N): C 178.900 178.900 177.754 1.146 RESID 12 (N): CA 54.065 54.065 55.644 -1.579 RESID 12 (N): CB 36.993 36.993 37.872 -0.879 RESID 12 (N): H 8.850 8.850 8.466 0.384 RESID 13 (S): N 114.747 114.747 115.762 -1.015 RESID 13 (S): HA 4.370 4.370 4.152 0.218 RESID 13 (S): C 176.515 176.515 176.062 0.453 RESID 13 (S): CA 61.141 61.141 61.645 -0.504 RESID 13 (S): CB 63.044 63.044 62.891 0.153 RESID 13 (S): H 7.672 7.672 7.734 -0.062 RESID 14 (Q): N 119.954 119.954 116.853 3.101 RESID 14 (Q): HA 4.218 4.218 4.120 0.098 RESID 14 (Q): C 178.208 178.208 176.895 1.313 RESID 14 (Q): CA 57.749 57.749 57.709 0.040 RESID 14 (Q): CB 28.700 28.700 29.202 -0.502 RESID 14 (Q): H 7.573 7.573 7.359 0.214 RESID 15 (T): N 107.493 107.493 106.989 0.504 RESID 15 (T): HA 3.899 3.899 4.210 -0.311 RESID 15 (T): C 174.683 174.683 175.054 -0.371 RESID 15 (T): CA 61.551 61.551 60.696 0.855 RESID 15 (T): CB 69.226 69.226 69.568 -0.342 RESID 15 (T): H 7.741 7.741 7.108 0.633 RESID 16 (A): N 124.034 124.034 126.165 -2.131 RESID 16 (A): HA 4.135 4.135 4.006 0.129 RESID 16 (A): C 179.899 179.899 178.949 0.950 RESID 16 (A): CA 56.207 56.207 55.427 0.780 RESID 16 (A): CB 18.724 18.724 17.893 0.831 RESID 16 (A): H 6.873 6.873 7.668 -0.795 RESID 17 (V): N 117.150 117.150 117.714 -0.564 RESID 17 (V): HA 3.714 3.714 3.862 -0.148 RESID 17 (V): C 178.537 178.537 177.568 0.969 RESID 17 (V): CA 66.508 66.508 64.564 1.944 RESID 17 (V): CB 31.693 31.693 31.940 -0.247 RESID 17 (V): H 8.162 8.162 8.449 -0.287 RESID 18 (Q): N 119.489 119.489 119.829 -0.340 RESID 18 (Q): HA 4.057 4.057 4.049 0.008 RESID 18 (Q): C 180.429 180.429 178.477 1.952 RESID 18 (Q): CA 59.699 59.699 59.425 0.274 RESID 18 (Q): CB 29.186 29.186 28.057 1.129 RESID 18 (Q): H 8.451 8.451 8.264 0.187 RESID 19 (F): N 117.940 117.940 117.596 0.344 RESID 19 (F): HA 4.830 4.830 4.621 0.209 RESID 19 (F): C 177.858 177.858 177.919 -0.061 RESID 19 (F): CA 57.029 57.029 57.395 -0.366 RESID 19 (F): CB 35.905 35.905 38.514 -2.609 RESID 19 (F): H 8.924 8.924 8.542 0.382 RESID 20 (Q): N 120.297 120.297 121.551 -1.254 RESID 20 (Q): HA 4.106 4.106 3.982 0.124 RESID 20 (Q): C 178.986 178.986 178.090 0.896 RESID 20 (Q): CA 59.563 59.563 59.900 -0.337 RESID 20 (Q): CB 27.895 27.895 28.467 -0.572 RESID 20 (Q): H 8.264 8.264 7.847 0.417 RESID 21 (Q): N 118.595 118.595 118.136 0.459 RESID 21 (Q): HA 4.082 4.082 4.016 0.066 RESID 21 (Q): C 178.806 178.806 178.655 0.151 RESID 21 (Q): CA 59.170 59.170 58.788 0.382 RESID 21 (Q): CB 28.196 28.196 28.732 -0.536 RESID 21 (Q): H 8.527 8.527 7.872 0.655 RESID 22 (Y): N 119.594 119.594 120.614 -1.020 RESID 22 (Y): HA 4.247 4.247 4.092 0.155 RESID 22 (Y): C 177.789 177.789 176.825 0.964 RESID 22 (Y): CA 61.712 61.712 60.828 0.885 RESID 22 (Y): CB 38.724 38.724 38.494 0.230 RESID 22 (Y): H 7.843 7.843 7.603 0.240 RESID 23 (A): N 120.663 120.663 121.446 -0.783 RESID 23 (A): HA 3.857 3.857 3.751 0.106 RESID 23 (A): C 179.319 179.319 178.663 0.656 RESID 23 (A): CA 55.589 55.589 54.902 0.687 RESID 23 (A): CB 18.482 18.482 18.240 0.242 RESID 23 (A): H 8.612 8.612 8.588 0.024 RESID 24 (A): N 119.002 119.002 119.047 -0.045 RESID 24 (A): HA 3.938 3.938 4.104 -0.166 RESID 24 (A): C 178.987 178.987 178.916 0.071 RESID 24 (A): CA 54.317 54.317 54.285 0.032 RESID 24 (A): CB 17.891 17.891 18.485 -0.595 RESID 24 (A): H 8.168 8.168 8.175 -0.007 RESID 25 (Q): N 115.599 115.599 116.249 -0.650 RESID 25 (Q): HA 4.004 4.004 4.101 -0.097 RESID 25 (Q): C 177.818 177.818 177.482 0.336 RESID 25 (Q): CA 57.454 57.454 57.886 -0.432 RESID 25 (Q): CB 28.455 28.455 28.592 -0.137 RESID 25 (Q): H 7.300 7.300 7.474 -0.174 RESID 26 (Q): N 116.989 116.989 116.822 0.167 RESID 26 (Q): HA 3.704 3.704 3.932 -0.228 RESID 26 (Q): C 175.979 175.979 175.995 -0.016 RESID 26 (Q): CA 56.788 56.788 56.891 -0.103 RESID 26 (Q): CB 29.080 29.080 30.049 -0.969 RESID 26 (Q): H 7.401 7.401 7.191 0.210 RESID 27 (Y): N 114.712 114.712 117.739 -3.027 RESID 27 (Y): HA 5.078 5.078 4.982 0.096 RESID 27 (Y): C 172.931 172.931 173.713 -0.782 RESID 27 (Y): CA 55.167 55.167 54.189 0.978 RESID 27 (Y): CB 39.660 39.660 38.103 1.557 RESID 27 (Y): H 7.675 7.675 8.190 -0.515 RESID 28 (P): HA 4.362 4.362 4.578 -0.216 RESID 28 (P): C 179.333 179.333 178.022 1.311 RESID 28 (P): CA 64.394 64.394 63.944 0.450 RESID 28 (P): CB 31.254 31.254 32.190 -0.936 RESID 29 (G): N 110.091 110.091 112.423 -2.332 RESID 29 (G): C 173.218 173.218 174.413 -1.195 RESID 29 (G): CA 45.912 45.912 45.317 0.595 RESID 29 (G): H 8.826 8.826 8.886 -0.060 RESID 30 (N): N 118.603 118.603 121.137 -2.534 RESID 30 (N): HA 4.999 4.999 5.067 -0.068 RESID 30 (N): C 173.977 173.977 174.413 -0.436 RESID 30 (N): CA 51.185 51.185 51.748 -0.563 RESID 30 (N): CB 38.426 38.426 38.152 0.274 RESID 30 (N): H 7.293 7.293 7.784 -0.491 RESID 31 (Y): N 125.240 125.240 126.263 -1.023 RESID 31 (Y): HA 3.898 3.898 4.022 -0.124 RESID 31 (Y): C 177.343 177.343 176.685 0.658 RESID 31 (Y): CA 61.811 61.811 63.053 -1.242 RESID 31 (Y): CB 38.357 38.357 39.046 -0.689 RESID 31 (Y): H 8.509 8.509 8.083 0.426 RESID 32 (E): N 118.993 118.993 117.164 1.829 RESID 32 (E): HA 3.900 3.900 3.644 0.256 RESID 32 (E): C 179.549 179.549 178.549 1.000 RESID 32 (E): CA 60.112 60.112 59.304 0.808 RESID 32 (E): CB 29.168 29.168 28.055 1.113 RESID 32 (E): H 8.714 8.714 8.831 -0.117 RESID 33 (Q): N 117.037 117.037 118.754 -1.717 RESID 33 (Q): HA 3.733 3.733 3.968 -0.235 RESID 33 (Q): C 179.119 179.119 178.740 0.379 RESID 33 (Q): CA 57.702 57.702 58.619 -0.917 RESID 33 (Q): CB 27.626 27.626 28.080 -0.454 RESID 33 (Q): H 7.536 7.536 8.220 -0.684 RESID 34 (Q): N 117.723 117.723 119.420 -1.697 RESID 34 (Q): HA 3.811 3.811 4.107 -0.296 RESID 34 (Q): C 177.634 177.634 178.624 -0.990 RESID 34 (Q): CA 60.165 60.165 59.606 0.559 RESID 34 (Q): CB 27.501 27.501 28.545 -1.044 RESID 34 (Q): H 7.968 7.968 8.458 -0.490 RESID 35 (Q): N 115.293 115.293 118.375 -3.082 RESID 35 (Q): HA 3.791 3.791 4.031 -0.240 RESID 35 (Q): C 178.757 178.757 178.452 0.305 RESID 35 (Q): CA 58.610 58.610 58.237 0.373 RESID 35 (Q): CB 28.205 28.205 28.392 -0.187 RESID 35 (Q): H 7.870 7.870 7.539 0.331 RESID 36 (I): N 120.769 120.769 120.907 -0.138 RESID 36 (I): HA 3.564 3.564 3.681 -0.117 RESID 36 (I): C 178.273 178.273 178.206 0.067 RESID 36 (I): CA 65.236 65.236 65.165 0.071 RESID 36 (I): CB 38.373 38.373 37.753 0.620 RESID 36 (I): H 7.503 7.503 7.713 -0.209 RESID 37 (L): N 121.056 121.056 122.162 -1.106 RESID 37 (L): HA 4.309 4.309 4.225 0.084 RESID 37 (L): C 178.348 178.348 178.665 -0.317 RESID 37 (L): CA 57.734 57.734 57.876 -0.142 RESID 37 (L): CB 41.516 41.516 42.022 -0.506 RESID 37 (L): H 7.678 7.678 8.310 -0.632 RESID 38 (I): N 119.334 119.334 119.355 -0.021 RESID 38 (I): HA 3.341 3.341 3.609 -0.268 RESID 38 (I): C 177.371 177.371 177.948 -0.577 RESID 38 (I): CA 67.085 67.085 65.880 1.205 RESID 38 (I): CB 38.349 38.349 37.592 0.757 RESID 38 (I): H 8.702 8.702 7.977 0.725 RESID 39 (R): N 117.798 117.798 120.375 -2.577 RESID 39 (R): HA 4.215 4.215 4.184 0.031 RESID 39 (R): C 179.555 179.555 178.637 0.918 RESID 39 (R): CA 59.459 59.459 59.302 0.157 RESID 39 (R): CB 29.752 29.752 29.725 0.027 RESID 39 (R): H 7.739 7.739 7.909 -0.170 RESID 40 (Q): N 119.432 119.432 119.322 0.110 RESID 40 (Q): HA 4.137 4.137 4.107 0.030 RESID 40 (Q): C 179.522 179.522 178.593 0.929 RESID 40 (Q): CA 59.260 59.260 59.136 0.124 RESID 40 (Q): CB 28.358 28.358 28.609 -0.251 RESID 40 (Q): H 7.811 7.811 7.801 0.010 RESID 41 (L): N 121.592 121.592 119.732 1.860 RESID 41 (L): HA 3.687 3.687 3.832 -0.145 RESID 41 (L): C 178.974 178.974 179.265 -0.291 RESID 41 (L): CA 57.963 57.963 57.655 0.308 RESID 41 (L): CB 39.852 39.852 41.274 -1.422 RESID 41 (L): H 8.648 8.648 8.453 0.195 RESID 42 (Q): N 119.054 119.054 118.711 0.343 RESID 42 (Q): HA 4.544 4.544 4.301 0.243 RESID 42 (Q): C 180.176 180.176 178.729 1.447 RESID 42 (Q): CA 59.234 59.234 59.472 -0.238 RESID 42 (Q): CB 27.920 27.920 28.793 -0.873 RESID 42 (Q): H 8.641 8.641 8.717 -0.076 RESID 43 (E): N 121.517 121.517 120.696 0.821 RESID 43 (E): HA 4.236 4.236 4.031 0.205 RESID 43 (E): C 179.721 179.721 178.771 0.950 RESID 43 (E): CA 59.667 59.667 59.642 0.025 RESID 43 (E): CB 29.258 29.258 29.514 -0.256 RESID 43 (E): H 8.111 8.111 8.235 -0.124 RESID 44 (Q): N 119.240 119.240 118.678 0.562 RESID 44 (Q): HA 4.116 4.116 4.098 0.018 RESID 44 (Q): C 179.012 179.012 178.213 0.799 RESID 44 (Q): CA 59.149 59.149 58.443 0.706 RESID 44 (Q): CB 28.854 28.854 28.478 0.376 RESID 44 (Q): H 8.372 8.372 7.970 0.402 RESID 45 (H): N 121.705 121.705 120.070 1.635 RESID 45 (H): HA 4.280 4.280 4.348 -0.068 RESID 45 (H): C 176.395 176.395 177.270 -0.875 RESID 45 (H): CA 60.359 60.359 59.641 0.718 RESID 45 (H): CB 32.325 32.325 30.463 1.862 RESID 45 (H): H 9.472 9.472 8.505 0.967 RESID 46 (Y): N 119.039 119.039 120.722 -1.683 RESID 46 (Y): HA 3.849 3.849 4.096 -0.247 RESID 46 (Y): C 176.664 176.664 177.967 -1.303 RESID 46 (Y): CA 62.251 62.251 62.124 0.127 RESID 46 (Y): CB 37.672 37.672 38.348 -0.676 RESID 46 (Y): H 8.253 8.253 8.519 -0.266 RESID 47 (Q): N 116.407 116.407 117.922 -1.515 RESID 47 (Q): HA 3.784 3.784 3.838 -0.054 RESID 47 (Q): C 179.048 179.048 178.123 0.925 RESID 47 (Q): CA 58.949 58.949 59.192 -0.243 RESID 47 (Q): CB 28.181 28.181 28.409 -0.228 RESID 47 (Q): H 7.814 7.814 7.843 -0.029 RESID 48 (Q): N 119.803 119.803 120.116 -0.313 RESID 48 (Q): HA 3.977 3.977 3.967 0.010 RESID 48 (Q): C 177.741 177.741 178.195 -0.454 RESID 48 (Q): CA 58.314 58.314 58.993 -0.679 RESID 48 (Q): CB 28.328 28.328 28.702 -0.374 RESID 48 (Q): H 8.645 8.645 7.683 0.962 RESID 49 (Y): N 121.342 121.342 120.570 0.772 RESID 49 (Y): HA 3.640 3.640 4.017 -0.377 RESID 49 (Y): C 176.021 176.021 177.322 -1.301 RESID 49 (Y): CA 62.109 62.109 61.593 0.516 RESID 49 (Y): CB 38.907 38.907 38.203 0.704 RESID 49 (Y): H 9.105 9.105 8.414 0.691 RESID 50 (M): N 115.522 115.522 118.704 -3.182 RESID 50 (M): HA 4.040 4.040 3.747 0.293 RESID 50 (M): C 179.841 179.841 177.814 2.027 RESID 50 (M): CA 56.623 56.623 58.799 -2.176 RESID 50 (M): CB 30.099 30.099 32.261 -2.163 RESID 50 (M): H 8.060 8.060 8.172 -0.112 RESID 51 (Q): N 118.942 118.942 118.789 0.153 RESID 51 (Q): HA 4.065 4.065 3.894 0.171 RESID 51 (Q): C 178.707 178.707 178.249 0.458 RESID 51 (Q): CA 58.941 58.941 59.269 -0.328 RESID 51 (Q): CB 28.489 28.489 28.645 -0.156 RESID 51 (Q): H 7.830 7.830 7.997 -0.167 RESID 52 (Q): N 119.210 119.210 119.888 -0.678 RESID 52 (Q): HA 4.057 4.057 4.057 0.000 RESID 52 (Q): C 178.738 178.738 178.527 0.211 RESID 52 (Q): CA 58.749 58.749 58.333 0.416 RESID 52 (Q): CB 28.403 28.403 28.307 0.096 RESID 52 (Q): H 8.187 8.187 8.132 0.055 RESID 53 (L): N 121.233 121.233 119.847 1.386 RESID 53 (L): HA 3.841 3.841 3.786 0.055 RESID 53 (L): C 179.191 179.191 178.686 0.505 RESID 53 (L): CA 57.745 57.745 57.643 0.102 RESID 53 (L): CB 41.866 41.866 41.476 0.390 RESID 53 (L): H 8.441 8.441 8.040 0.401 RESID 54 (Y): N 118.505 118.505 119.811 -1.306 RESID 54 (Y): HA 4.318 4.318 3.971 0.347 RESID 54 (Y): C 177.535 177.535 177.404 0.131 RESID 54 (Y): CA 60.477 60.477 61.599 -1.122 RESID 54 (Y): CB 37.786 37.786 38.036 -0.251 RESID 54 (Y): H 7.819 7.819 7.899 -0.080 RESID 55 (Q): N 117.299 117.299 118.417 -1.118 RESID 55 (Q): HA 3.899 3.899 3.589 0.310 RESID 55 (Q): C 179.041 179.041 178.394 0.647 RESID 55 (Q): CA 58.709 58.709 58.652 0.057 RESID 55 (Q): CB 28.215 28.215 28.682 -0.467 RESID 55 (Q): H 7.735 7.735 7.671 0.064 RESID 56 (V): N 120.879 120.879 120.862 0.017 RESID 56 (V): HA 3.792 3.792 3.633 0.159 RESID 56 (V): C 178.262 178.262 178.090 0.172 RESID 56 (V): CA 65.942 65.942 66.237 -0.295 RESID 56 (V): CB 31.879 31.879 30.846 1.033 RESID 56 (V): H 8.014 8.014 8.130 -0.116 RESID 57 (Q): N 120.513 120.513 119.465 1.048 RESID 57 (Q): HA 4.060 4.060 4.022 0.038 RESID 57 (Q): C 178.772 178.772 179.077 -0.305 RESID 57 (Q): CA 58.616 58.616 58.944 -0.328 RESID 57 (Q): CB 27.985 27.985 28.445 -0.460 RESID 57 (Q): H 8.103 8.103 8.082 0.021 RESID 58 (L): N 121.244 121.244 119.587 1.657 RESID 58 (L): HA 4.005 4.005 3.859 0.146 RESID 58 (L): C 179.134 179.134 178.554 0.580 RESID 58 (L): CA 57.506 57.506 57.440 0.066 RESID 58 (L): CB 41.803 41.803 41.264 0.539 RESID 58 (L): H 8.176 8.176 7.928 0.248 RESID 59 (A): N 121.608 121.608 121.689 -0.081 RESID 59 (A): HA 4.165 4.165 3.829 0.336 RESID 59 (A): C 180.497 180.497 179.896 0.601 RESID 59 (A): CA 54.582 54.582 55.212 -0.630 RESID 59 (A): CB 18.053 18.053 17.955 0.098 RESID 59 (A): H 7.833 7.833 8.059 -0.226 RESID 60 (Q): N 118.335 118.335 117.554 0.781 RESID 60 (Q): HA 4.148 4.148 3.920 0.229 RESID 60 (Q): C 178.334 178.334 178.881 -0.547 RESID 60 (Q): CA 57.977 57.977 58.912 -0.935 RESID 60 (Q): CB 28.435 28.435 28.619 -0.184 RESID 60 (Q): H 8.081 8.081 8.046 0.035 RESID 61 (Q): N 120.206 120.206 118.992 1.214 RESID 61 (Q): HA 4.162 4.162 3.972 0.190 RESID 61 (Q): C 178.002 178.002 178.437 -0.435 RESID 61 (Q): CA 57.905 57.905 59.293 -1.388 RESID 61 (Q): CB 28.579 28.579 28.629 -0.050 RESID 61 (Q): H 8.111 8.111 8.164 -0.053 RESID 62 (Q): N 118.980 118.980 118.269 0.711 RESID 62 (Q): HA 4.129 4.129 4.099 0.030 RESID 62 (Q): C 177.624 177.624 178.233 -0.609 RESID 62 (Q): CA 57.636 57.636 58.468 -0.832 RESID 62 (Q): CB 28.636 28.636 28.101 0.535 RESID 62 (Q): H 8.203 8.203 8.496 -0.293 RESID 63 (A): N 122.712 122.712 122.810 -0.098 RESID 63 (A): HA 4.206 4.206 4.133 0.073 RESID 63 (A): C 178.922 178.922 178.925 -0.003 RESID 63 (A): CA 53.896 53.896 54.243 -0.347 RESID 63 (A): CB 18.459 18.459 18.109 0.350 RESID 63 (A): H 8.004 8.004 7.852 0.152 RESID 64 (A): N 120.813 120.813 121.259 -0.446 RESID 64 (A): HA 4.232 4.232 4.089 0.143 RESID 64 (A): C 178.732 178.732 179.122 -0.390 RESID 64 (A): CA 53.516 53.516 54.163 -0.646 RESID 64 (A): CB 18.630 18.630 19.086 -0.456 RESID 64 (A): H 7.837 7.837 7.724 0.113 RESID 65 (L): N 119.196 119.196 119.329 -0.133 RESID 65 (L): HA 4.257 4.257 4.092 0.165 RESID 65 (L): C 178.038 178.038 177.916 0.122 RESID 65 (L): CA 55.822 55.822 56.293 -0.471 RESID 65 (L): CB 42.264 42.264 42.418 -0.154 RESID 65 (L): H 7.765 7.765 8.042 -0.277 RESID 66 (Q): N 119.365 119.365 114.703 4.662 RESID 66 (Q): HA 4.275 4.275 3.945 0.330 RESID 66 (Q): C 176.120 176.120 175.626 0.494 RESID 66 (Q): CA 56.067 56.067 57.026 -0.959 RESID 66 (Q): CB 29.132 29.132 26.181 2.951 RESID 66 (Q): H 7.967 7.967 8.048 -0.081 RESID 67 (K): N 121.521 121.521 119.016 2.505 RESID 67 (K): HA 4.309 4.309 4.386 -0.077 RESID 67 (K): C 176.437 176.437 175.596 0.841 RESID 67 (K): CA 56.389 56.389 55.457 0.932 RESID 67 (K): CB 33.041 33.041 32.658 0.383 RESID 67 (K): H 8.053 8.053 8.129 -0.076 RESID 68 (Q): N 121.970 121.970 117.110 4.860 RESID 68 (Q): HA 4.339 4.339 3.918 0.421 RESID 68 (Q): C 175.120 175.120 174.918 0.202 RESID 68 (Q): CA 56.000 56.000 56.436 -0.436 RESID 68 (Q): CB 29.498 29.498 26.386 3.112 RESID 68 (Q): H 8.314 8.314 8.449 -0.135 N HA C CA CB H RESID 3 (Q): -3.619 -0.246 0.691 2.133 0.011 -0.063 RESID 4 (K): -2.580 0.057 -0.540 0.100 0.105 -0.077 RESID 5 (Q): -1.467 -0.074 0.555 1.080 0.559 -0.210 RESID 6 (Q): -0.320 0.046 0.382 0.365 0.177 -0.045 RESID 7 (I): 0.743 -0.163 -0.166 0.337 0.332 0.628 RESID 8 (M): -1.057 -0.120 -0.985 0.634 0.545 0.917 RESID 9 (A): -2.905 0.057 1.248 0.279 -0.017 -0.273 RESID 10 (A): -0.776 0.219 1.628 0.194 0.774 -0.263 RESID 11 (L): 2.106 -0.378 -0.498 1.075 -1.508 0.639 RESID 12 (N): -2.020 0.030 1.146 -1.579 -0.879 0.384 RESID 13 (S): -1.015 0.218 0.453 -0.504 0.153 -0.062 RESID 14 (Q): 3.101 0.098 1.313 0.040 -0.502 0.214 RESID 15 (T): 0.504 -0.311 -0.371 0.855 -0.342 0.633 RESID 16 (A): -2.131 0.129 0.950 0.780 0.831 -0.795 RESID 17 (V): -0.564 -0.148 0.969 1.944 -0.247 -0.287 RESID 18 (Q): -0.340 0.008 1.952 0.274 1.129 0.187 RESID 19 (F): 0.344 0.209 -0.061 -0.366 -2.609 0.382 RESID 20 (Q): -1.254 0.124 0.896 -0.337 -0.572 0.417 RESID 21 (Q): 0.459 0.066 0.151 0.382 -0.536 0.655 RESID 22 (Y): -1.020 0.155 0.964 0.885 0.230 0.240 RESID 23 (A): -0.783 0.106 0.656 0.687 0.242 0.024 RESID 24 (A): -0.045 -0.166 0.071 0.032 -0.595 -0.007 RESID 25 (Q): -0.650 -0.097 0.336 -0.432 -0.137 -0.174 RESID 26 (Q): 0.167 -0.228 -0.016 -0.103 -0.969 0.210 RESID 27 (Y): -3.027 0.096 -0.782 0.978 1.557 -0.515 RESID 28 (P): ----- -0.216 1.311 0.450 -0.936 ----- RESID 29 (G): -2.332 ----- -1.195 0.595 ----- -0.060 RESID 30 (N): -2.534 -0.068 -0.436 -0.563 0.274 -0.491 RESID 31 (Y): -1.023 -0.124 0.658 -1.242 -0.689 0.426 RESID 32 (E): 1.829 0.256 1.000 0.808 1.113 -0.117 RESID 33 (Q): -1.717 -0.235 0.379 -0.917 -0.454 -0.684 RESID 34 (Q): -1.697 -0.296 -0.990 0.559 -1.044 -0.490 RESID 35 (Q): -3.082 -0.240 0.305 0.373 -0.187 0.331 RESID 36 (I): -0.138 -0.117 0.067 0.071 0.620 -0.209 RESID 37 (L): -1.106 0.084 -0.317 -0.142 -0.506 -0.632 RESID 38 (I): -0.021 -0.268 -0.577 1.205 0.757 0.725 RESID 39 (R): -2.577 0.031 0.918 0.157 0.027 -0.170 RESID 40 (Q): 0.110 0.030 0.929 0.124 -0.251 0.010 RESID 41 (L): 1.860 -0.145 -0.291 0.308 -1.422 0.195 RESID 42 (Q): 0.343 0.243 1.447 -0.238 -0.873 -0.076 RESID 43 (E): 0.821 0.205 0.950 0.025 -0.256 -0.124 RESID 44 (Q): 0.562 0.018 0.799 0.706 0.376 0.402 RESID 45 (H): 1.635 -0.068 -0.875 0.718 1.862 0.967 RESID 46 (Y): -1.683 -0.247 -1.303 0.127 -0.676 -0.266 RESID 47 (Q): -1.515 -0.054 0.925 -0.243 -0.228 -0.029 RESID 48 (Q): -0.313 0.010 -0.454 -0.679 -0.374 0.962 RESID 49 (Y): 0.772 -0.377 -1.301 0.516 0.704 0.691 RESID 50 (M): -3.182 0.293 2.027 -2.176 -2.163 -0.112 RESID 51 (Q): 0.153 0.171 0.458 -0.328 -0.156 -0.167 RESID 52 (Q): -0.678 0.000 0.211 0.416 0.096 0.055 RESID 53 (L): 1.386 0.055 0.505 0.102 0.390 0.401 RESID 54 (Y): -1.306 0.347 0.131 -1.122 -0.251 -0.080 RESID 55 (Q): -1.118 0.310 0.647 0.057 -0.467 0.064 RESID 56 (V): 0.017 0.159 0.172 -0.295 1.033 -0.116 RESID 57 (Q): 1.048 0.038 -0.305 -0.328 -0.460 0.021 RESID 58 (L): 1.657 0.146 0.580 0.066 0.539 0.248 RESID 59 (A): -0.081 0.336 0.601 -0.630 0.098 -0.226 RESID 60 (Q): 0.781 0.229 -0.547 -0.935 -0.184 0.035 RESID 61 (Q): 1.214 0.190 -0.435 -1.388 -0.050 -0.053 RESID 62 (Q): 0.711 0.030 -0.609 -0.832 0.535 -0.293 RESID 63 (A): -0.098 0.073 -0.003 -0.347 0.350 0.152 RESID 64 (A): -0.446 0.143 -0.390 -0.646 -0.456 0.113 RESID 65 (L): -0.133 0.165 0.122 -0.471 -0.154 -0.277 RESID 66 (Q): 4.662 0.330 0.494 -0.959 2.951 -0.081 RESID 67 (K): 2.505 -0.077 0.841 0.932 0.383 -0.076 RESID 68 (Q): 4.860 0.421 0.202 -0.436 3.112 -0.135 DATA CS_STAT_INFO N RMS: 1.739 ppm Count: 65 Average Difference: 0.277 +/- 1.730 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 68 Average Difference: -0.029 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 67 Average Difference: -0.277 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 67 Average Difference: -0.055 +/- 0.773 ppm DATA CS_STAT_INFO CB RMS: 0.929 ppm Count: 66 Average Difference: -0.009 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 65 Average Difference: -0.055 +/- 0.387 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.562 -0.115 RESID 2 (Q): C 176.144 176.144 174.517 1.627 RESID 2 (Q): CA 56.209 56.209 55.260 0.949 RESID 2 (Q): CB 29.459 29.459 30.211 -0.752 RESID 3 (Q): N 122.052 122.052 117.870 4.182 RESID 3 (Q): HA 4.323 4.323 4.092 0.231 RESID 3 (Q): C 176.988 176.988 176.376 0.612 RESID 3 (Q): CA 57.403 57.403 56.352 1.051 RESID 3 (Q): CB 29.239 29.239 27.540 1.699 RESID 3 (Q): H 8.780 8.780 8.670 0.110 RESID 4 (K): N 121.855 121.855 116.711 5.144 RESID 4 (K): HA 4.004 4.004 4.069 -0.065 RESID 4 (K): C 177.638 177.638 178.385 -0.747 RESID 4 (K): CA 60.239 60.239 59.188 1.051 RESID 4 (K): CB 32.699 32.699 32.366 0.333 RESID 4 (K): H 8.528 8.528 8.200 0.328 RESID 5 (Q): N 116.397 116.397 117.898 -1.501 RESID 5 (Q): HA 3.941 3.941 4.087 -0.146 RESID 5 (Q): C 178.761 178.761 178.195 0.566 RESID 5 (Q): CA 59.349 59.349 58.537 0.812 RESID 5 (Q): CB 27.950 27.950 27.520 0.430 RESID 5 (Q): H 8.223 8.223 8.388 -0.165 RESID 6 (Q): N 119.262 119.262 118.076 1.186 RESID 6 (Q): HA 4.128 4.128 4.100 0.028 RESID 6 (Q): C 179.018 179.018 178.423 0.595 RESID 6 (Q): CA 59.089 59.089 58.783 0.306 RESID 6 (Q): CB 28.710 28.710 27.743 0.967 RESID 6 (Q): H 7.848 7.848 7.797 0.051 RESID 7 (I): N 121.296 121.296 120.113 1.183 RESID 7 (I): HA 3.583 3.583 3.845 -0.262 RESID 7 (I): C 177.833 177.833 177.927 -0.094 RESID 7 (I): CA 65.129 65.129 65.144 -0.015 RESID 7 (I): CB 38.206 38.206 37.745 0.461 RESID 7 (I): H 8.095 8.095 7.914 0.181 RESID 8 (M): N 117.603 117.603 118.932 -1.329 RESID 8 (M): HA 3.985 3.985 4.158 -0.173 RESID 8 (M): C 177.355 177.355 178.763 -1.408 RESID 8 (M): CA 59.932 59.932 57.087 2.845 RESID 8 (M): CB 32.721 32.721 31.085 1.636 RESID 8 (M): H 8.672 8.672 7.946 0.726 RESID 9 (A): N 118.774 118.774 121.536 -2.762 RESID 9 (A): HA 4.046 4.046 4.061 -0.015 RESID 9 (A): C 180.546 180.546 179.302 1.244 RESID 9 (A): CA 55.385 55.385 55.036 0.349 RESID 9 (A): CB 17.898 17.898 18.066 -0.168 RESID 9 (A): H 7.795 7.795 8.317 -0.522 RESID 10 (A): N 120.854 120.854 121.795 -0.941 RESID 10 (A): HA 4.205 4.205 3.997 0.208 RESID 10 (A): C 181.200 181.200 179.524 1.676 RESID 10 (A): CA 55.012 55.012 54.735 0.277 RESID 10 (A): CB 19.261 19.261 18.528 0.733 RESID 10 (A): H 7.438 7.438 7.687 -0.249 RESID 11 (L): N 120.775 120.775 117.834 2.941 RESID 11 (L): HA 3.748 3.748 3.725 0.023 RESID 11 (L): C 179.041 179.041 179.087 -0.046 RESID 11 (L): CA 58.346 58.346 57.638 0.708 RESID 11 (L): CB 39.977 39.977 41.196 -1.218 RESID 11 (L): H 8.757 8.757 8.531 0.226 RESID 12 (N): N 116.313 116.313 118.422 -2.109 RESID 12 (N): HA 4.564 4.564 4.396 0.168 RESID 12 (N): C 178.900 178.900 177.558 1.342 RESID 12 (N): CA 54.065 54.065 56.548 -2.483 RESID 12 (N): CB 36.993 36.993 38.470 -1.477 RESID 12 (N): H 8.850 8.850 7.968 0.882 RESID 13 (S): N 114.747 114.747 115.079 -0.332 RESID 13 (S): HA 4.370 4.370 4.192 0.178 RESID 13 (S): C 176.515 176.515 176.087 0.428 RESID 13 (S): CA 61.141 61.141 61.515 -0.374 RESID 13 (S): CB 63.044 63.044 62.829 0.215 RESID 13 (S): H 7.672 7.672 7.585 0.087 RESID 14 (Q): N 119.954 119.954 117.810 2.144 RESID 14 (Q): HA 4.218 4.218 4.187 0.031 RESID 14 (Q): C 178.208 178.208 177.396 0.812 RESID 14 (Q): CA 57.749 57.749 57.474 0.275 RESID 14 (Q): CB 28.700 28.700 28.982 -0.282 RESID 14 (Q): H 7.573 7.573 7.591 -0.018 RESID 15 (T): N 107.493 107.493 107.798 -0.305 RESID 15 (T): HA 3.899 3.899 4.110 -0.211 RESID 15 (T): C 174.683 174.683 174.591 0.092 RESID 15 (T): CA 61.551 61.551 61.409 0.142 RESID 15 (T): CB 69.226 69.226 69.365 -0.139 RESID 15 (T): H 7.741 7.741 7.525 0.216 RESID 16 (A): N 124.034 124.034 126.196 -2.162 RESID 16 (A): HA 4.135 4.135 3.927 0.208 RESID 16 (A): C 179.899 179.899 178.515 1.384 RESID 16 (A): CA 56.207 56.207 55.846 0.361 RESID 16 (A): CB 18.724 18.724 17.898 0.826 RESID 16 (A): H 6.873 6.873 7.532 -0.659 RESID 17 (V): N 117.150 117.150 118.606 -1.456 RESID 17 (V): HA 3.714 3.714 3.735 -0.020 RESID 17 (V): C 178.537 178.537 177.366 1.171 RESID 17 (V): CA 66.508 66.508 65.045 1.463 RESID 17 (V): CB 31.693 31.693 31.640 0.053 RESID 17 (V): H 8.162 8.162 8.449 -0.287 RESID 18 (Q): N 119.489 119.489 120.316 -0.827 RESID 18 (Q): HA 4.057 4.057 4.026 0.031 RESID 18 (Q): C 180.429 180.429 178.518 1.911 RESID 18 (Q): CA 59.699 59.699 59.148 0.551 RESID 18 (Q): CB 29.186 29.186 28.141 1.045 RESID 18 (Q): H 8.451 8.451 8.108 0.343 RESID 19 (F): N 117.940 117.940 118.101 -0.161 RESID 19 (F): HA 4.830 4.830 4.583 0.247 RESID 19 (F): C 177.858 177.858 178.019 -0.161 RESID 19 (F): CA 57.029 57.029 57.636 -0.607 RESID 19 (F): CB 35.905 35.905 38.561 -2.656 RESID 19 (F): H 8.924 8.924 8.622 0.302 RESID 20 (Q): N 120.297 120.297 121.202 -0.905 RESID 20 (Q): HA 4.106 4.106 3.916 0.190 RESID 20 (Q): C 178.986 178.986 178.163 0.823 RESID 20 (Q): CA 59.563 59.563 59.758 -0.195 RESID 20 (Q): CB 27.895 27.895 28.585 -0.690 RESID 20 (Q): H 8.264 8.264 8.055 0.209 RESID 21 (Q): N 118.595 118.595 117.954 0.641 RESID 21 (Q): HA 4.082 4.082 4.040 0.042 RESID 21 (Q): C 178.806 178.806 178.525 0.281 RESID 21 (Q): CA 59.170 59.170 58.904 0.266 RESID 21 (Q): CB 28.196 28.196 28.460 -0.264 RESID 21 (Q): H 8.527 8.527 7.931 0.596 RESID 22 (Y): N 119.594 119.594 121.195 -1.601 RESID 22 (Y): HA 4.247 4.247 4.209 0.038 RESID 22 (Y): C 177.789 177.789 177.208 0.581 RESID 22 (Y): CA 61.712 61.712 60.703 1.008 RESID 22 (Y): CB 38.724 38.724 38.437 0.287 RESID 22 (Y): H 7.843 7.843 7.669 0.174 RESID 23 (A): N 120.663 120.663 121.235 -0.572 RESID 23 (A): HA 3.857 3.857 3.726 0.131 RESID 23 (A): C 179.319 179.319 178.627 0.692 RESID 23 (A): CA 55.589 55.589 54.843 0.747 RESID 23 (A): CB 18.482 18.482 18.206 0.277 RESID 23 (A): H 8.612 8.612 8.542 0.070 RESID 24 (A): N 119.002 119.002 120.927 -1.925 RESID 24 (A): HA 3.938 3.938 4.058 -0.120 RESID 24 (A): C 178.987 178.987 179.176 -0.189 RESID 24 (A): CA 54.317 54.317 53.970 0.347 RESID 24 (A): CB 17.891 17.891 18.484 -0.593 RESID 24 (A): H 8.168 8.168 8.034 0.134 RESID 25 (Q): N 115.599 115.599 116.639 -1.040 RESID 25 (Q): HA 4.004 4.004 4.001 0.003 RESID 25 (Q): C 177.818 177.818 176.901 0.917 RESID 25 (Q): CA 57.454 57.454 57.873 -0.419 RESID 25 (Q): CB 28.455 28.455 28.882 -0.427 RESID 25 (Q): H 7.300 7.300 7.718 -0.418 RESID 26 (Q): N 116.989 116.989 116.663 0.326 RESID 26 (Q): HA 3.704 3.704 4.031 -0.327 RESID 26 (Q): C 175.979 175.979 176.180 -0.201 RESID 26 (Q): CA 56.788 56.788 56.684 0.103 RESID 26 (Q): CB 29.080 29.080 30.896 -1.816 RESID 26 (Q): H 7.401 7.401 7.197 0.204 RESID 27 (Y): N 114.712 114.712 118.355 -3.643 RESID 27 (Y): HA 5.078 5.078 4.994 0.084 RESID 27 (Y): C 172.931 172.931 173.806 -0.875 RESID 27 (Y): CA 55.167 55.167 53.997 1.170 RESID 27 (Y): CB 39.660 39.660 37.941 1.719 RESID 27 (Y): H 7.675 7.675 8.318 -0.643 RESID 28 (P): HA 4.362 4.362 4.425 -0.063 RESID 28 (P): C 179.333 179.333 178.076 1.257 RESID 28 (P): CA 64.394 64.394 63.875 0.519 RESID 28 (P): CB 31.254 31.254 32.754 -1.500 RESID 29 (G): N 110.091 110.091 112.759 -2.668 RESID 29 (G): C 173.218 173.218 174.506 -1.288 RESID 29 (G): CA 45.912 45.912 45.227 0.685 RESID 29 (G): H 8.826 8.826 8.709 0.117 RESID 30 (N): N 118.603 118.603 121.777 -3.174 RESID 30 (N): HA 4.999 4.999 5.083 -0.084 RESID 30 (N): C 173.977 173.977 174.758 -0.781 RESID 30 (N): CA 51.185 51.185 51.748 -0.562 RESID 30 (N): CB 38.426 38.426 38.272 0.154 RESID 30 (N): H 7.293 7.293 7.731 -0.438 RESID 31 (Y): N 125.240 125.240 126.152 -0.912 RESID 31 (Y): HA 3.898 3.898 4.131 -0.233 RESID 31 (Y): C 177.343 177.343 176.743 0.600 RESID 31 (Y): CA 61.811 61.811 62.383 -0.571 RESID 31 (Y): CB 38.357 38.357 38.956 -0.599 RESID 31 (Y): H 8.509 8.509 8.027 0.482 RESID 32 (E): N 118.993 118.993 117.067 1.926 RESID 32 (E): HA 3.900 3.900 3.779 0.121 RESID 32 (E): C 179.549 179.549 178.662 0.887 RESID 32 (E): CA 60.112 60.112 59.407 0.705 RESID 32 (E): CB 29.168 29.168 28.134 1.034 RESID 32 (E): H 8.714 8.714 8.884 -0.170 RESID 33 (Q): N 117.037 117.037 118.779 -1.742 RESID 33 (Q): HA 3.733 3.733 4.051 -0.318 RESID 33 (Q): C 179.119 179.119 178.823 0.296 RESID 33 (Q): CA 57.702 57.702 58.714 -1.012 RESID 33 (Q): CB 27.626 27.626 28.188 -0.562 RESID 33 (Q): H 7.536 7.536 8.273 -0.737 RESID 34 (Q): N 117.723 117.723 119.607 -1.884 RESID 34 (Q): HA 3.811 3.811 4.053 -0.242 RESID 34 (Q): C 177.634 177.634 178.582 -0.948 RESID 34 (Q): CA 60.165 60.165 59.632 0.533 RESID 34 (Q): CB 27.501 27.501 28.494 -0.993 RESID 34 (Q): H 7.968 7.968 8.521 -0.553 RESID 35 (Q): N 115.293 115.293 118.688 -3.395 RESID 35 (Q): HA 3.791 3.791 4.039 -0.248 RESID 35 (Q): C 178.757 178.757 178.656 0.101 RESID 35 (Q): CA 58.610 58.610 58.243 0.367 RESID 35 (Q): CB 28.205 28.205 28.250 -0.045 RESID 35 (Q): H 7.870 7.870 7.599 0.271 RESID 36 (I): N 120.769 120.769 120.959 -0.190 RESID 36 (I): HA 3.564 3.564 3.696 -0.132 RESID 36 (I): C 178.273 178.273 178.172 0.101 RESID 36 (I): CA 65.236 65.236 65.198 0.038 RESID 36 (I): CB 38.373 38.373 37.791 0.582 RESID 36 (I): H 7.503 7.503 7.849 -0.346 RESID 37 (L): N 121.056 121.056 121.975 -0.919 RESID 37 (L): HA 4.309 4.309 4.121 0.188 RESID 37 (L): C 178.348 178.348 178.412 -0.064 RESID 37 (L): CA 57.734 57.734 58.154 -0.420 RESID 37 (L): CB 41.516 41.516 41.821 -0.305 RESID 37 (L): H 7.678 7.678 8.318 -0.640 RESID 38 (I): N 119.334 119.334 119.464 -0.130 RESID 38 (I): HA 3.341 3.341 3.565 -0.224 RESID 38 (I): C 177.371 177.371 177.938 -0.567 RESID 38 (I): CA 67.085 67.085 65.562 1.523 RESID 38 (I): CB 38.349 38.349 37.517 0.832 RESID 38 (I): H 8.702 8.702 8.178 0.524 RESID 39 (R): N 117.798 117.798 120.425 -2.627 RESID 39 (R): HA 4.215 4.215 4.182 0.033 RESID 39 (R): C 179.555 179.555 178.698 0.857 RESID 39 (R): CA 59.459 59.459 58.976 0.483 RESID 39 (R): CB 29.752 29.752 29.471 0.281 RESID 39 (R): H 7.739 7.739 8.008 -0.269 RESID 40 (Q): N 119.432 119.432 119.548 -0.116 RESID 40 (Q): HA 4.137 4.137 4.103 0.034 RESID 40 (Q): C 179.522 179.522 178.643 0.879 RESID 40 (Q): CA 59.260 59.260 58.932 0.328 RESID 40 (Q): CB 28.358 28.358 28.472 -0.114 RESID 40 (Q): H 7.811 7.811 7.741 0.070 RESID 41 (L): N 121.592 121.592 119.762 1.830 RESID 41 (L): HA 3.687 3.687 3.699 -0.012 RESID 41 (L): C 178.974 178.974 179.141 -0.167 RESID 41 (L): CA 57.963 57.963 57.625 0.338 RESID 41 (L): CB 39.852 39.852 41.032 -1.180 RESID 41 (L): H 8.648 8.648 8.437 0.211 RESID 42 (Q): N 119.054 119.054 118.623 0.431 RESID 42 (Q): HA 4.544 4.544 4.308 0.236 RESID 42 (Q): C 180.176 180.176 178.896 1.280 RESID 42 (Q): CA 59.234 59.234 59.554 -0.320 RESID 42 (Q): CB 27.920 27.920 28.777 -0.858 RESID 42 (Q): H 8.641 8.641 8.470 0.171 RESID 43 (E): N 121.517 121.517 119.877 1.640 RESID 43 (E): HA 4.236 4.236 4.071 0.165 RESID 43 (E): C 179.721 179.721 178.861 0.860 RESID 43 (E): CA 59.667 59.667 59.299 0.368 RESID 43 (E): CB 29.258 29.258 29.570 -0.312 RESID 43 (E): H 8.111 8.111 7.939 0.172 RESID 44 (Q): N 119.240 119.240 119.204 0.036 RESID 44 (Q): HA 4.116 4.116 4.144 -0.028 RESID 44 (Q): C 179.012 179.012 178.599 0.413 RESID 44 (Q): CA 59.149 59.149 58.343 0.805 RESID 44 (Q): CB 28.854 28.854 28.655 0.199 RESID 44 (Q): H 8.372 8.372 8.142 0.230 RESID 45 (H): N 121.705 121.705 121.080 0.625 RESID 45 (H): HA 4.280 4.280 4.360 -0.080 RESID 45 (H): C 176.395 176.395 177.139 -0.744 RESID 45 (H): CA 60.359 60.359 59.804 0.555 RESID 45 (H): CB 32.325 32.325 30.050 2.275 RESID 45 (H): H 9.472 9.472 8.453 1.019 RESID 46 (Y): N 119.039 119.039 119.995 -0.956 RESID 46 (Y): HA 3.849 3.849 4.177 -0.328 RESID 46 (Y): C 176.664 176.664 177.837 -1.173 RESID 46 (Y): CA 62.251 62.251 62.359 -0.108 RESID 46 (Y): CB 37.672 37.672 38.334 -0.661 RESID 46 (Y): H 8.253 8.253 8.355 -0.102 RESID 47 (Q): N 116.407 116.407 117.613 -1.206 RESID 47 (Q): HA 3.784 3.784 3.917 -0.133 RESID 47 (Q): C 179.048 179.048 178.103 0.945 RESID 47 (Q): CA 58.949 58.949 59.138 -0.189 RESID 47 (Q): CB 28.181 28.181 28.362 -0.181 RESID 47 (Q): H 7.814 7.814 7.987 -0.173 RESID 48 (Q): N 119.803 119.803 119.972 -0.169 RESID 48 (Q): HA 3.977 3.977 3.968 0.009 RESID 48 (Q): C 177.741 177.741 178.259 -0.518 RESID 48 (Q): CA 58.314 58.314 58.828 -0.514 RESID 48 (Q): CB 28.328 28.328 28.591 -0.263 RESID 48 (Q): H 8.645 8.645 7.659 0.986 RESID 49 (Y): N 121.342 121.342 120.962 0.380 RESID 49 (Y): HA 3.640 3.640 4.014 -0.374 RESID 49 (Y): C 176.021 176.021 177.688 -1.667 RESID 49 (Y): CA 62.109 62.109 61.621 0.488 RESID 49 (Y): CB 38.907 38.907 38.326 0.581 RESID 49 (Y): H 9.105 9.105 8.433 0.672 RESID 50 (M): N 115.522 115.522 118.470 -2.948 RESID 50 (M): HA 4.040 4.040 3.870 0.170 RESID 50 (M): C 179.841 179.841 178.179 1.662 RESID 50 (M): CA 56.623 56.623 58.656 -2.033 RESID 50 (M): CB 30.099 30.099 32.403 -2.304 RESID 50 (M): H 8.060 8.060 8.311 -0.251 RESID 51 (Q): N 118.942 118.942 118.550 0.392 RESID 51 (Q): HA 4.065 4.065 3.944 0.121 RESID 51 (Q): C 178.707 178.707 178.510 0.197 RESID 51 (Q): CA 58.941 58.941 59.345 -0.404 RESID 51 (Q): CB 28.489 28.489 28.500 -0.011 RESID 51 (Q): H 7.830 7.830 7.870 -0.040 RESID 52 (Q): N 119.210 119.210 120.152 -0.942 RESID 52 (Q): HA 4.057 4.057 4.074 -0.017 RESID 52 (Q): C 178.738 178.738 178.547 0.191 RESID 52 (Q): CA 58.749 58.749 58.292 0.457 RESID 52 (Q): CB 28.403 28.403 28.252 0.151 RESID 52 (Q): H 8.187 8.187 8.048 0.139 RESID 53 (L): N 121.233 121.233 119.862 1.371 RESID 53 (L): HA 3.841 3.841 3.837 0.004 RESID 53 (L): C 179.191 179.191 178.578 0.613 RESID 53 (L): CA 57.745 57.745 57.275 0.470 RESID 53 (L): CB 41.866 41.866 41.508 0.358 RESID 53 (L): H 8.441 8.441 7.956 0.485 RESID 54 (Y): N 118.505 118.505 119.666 -1.161 RESID 54 (Y): HA 4.318 4.318 3.995 0.323 RESID 54 (Y): C 177.535 177.535 176.988 0.547 RESID 54 (Y): CA 60.477 60.477 61.948 -1.471 RESID 54 (Y): CB 37.786 37.786 37.921 -0.135 RESID 54 (Y): H 7.819 7.819 8.006 -0.187 RESID 55 (Q): N 117.299 117.299 118.128 -0.829 RESID 55 (Q): HA 3.899 3.899 3.606 0.293 RESID 55 (Q): C 179.041 179.041 178.230 0.811 RESID 55 (Q): CA 58.709 58.709 58.504 0.205 RESID 55 (Q): CB 28.215 28.215 28.505 -0.289 RESID 55 (Q): H 7.735 7.735 7.534 0.201 RESID 56 (V): N 120.879 120.879 120.550 0.329 RESID 56 (V): HA 3.792 3.792 3.641 0.151 RESID 56 (V): C 178.262 178.262 178.089 0.173 RESID 56 (V): CA 65.942 65.942 66.081 -0.139 RESID 56 (V): CB 31.879 31.879 30.799 1.080 RESID 56 (V): H 8.014 8.014 7.649 0.365 RESID 57 (Q): N 120.513 120.513 119.452 1.061 RESID 57 (Q): HA 4.060 4.060 4.000 0.060 RESID 57 (Q): C 178.772 178.772 178.773 -0.001 RESID 57 (Q): CA 58.616 58.616 59.284 -0.668 RESID 57 (Q): CB 27.985 27.985 28.681 -0.696 RESID 57 (Q): H 8.103 8.103 8.068 0.035 RESID 58 (L): N 121.244 121.244 116.831 4.413 RESID 58 (L): HA 4.005 4.005 4.135 -0.130 RESID 58 (L): C 179.134 179.134 178.148 0.986 RESID 58 (L): CA 57.506 57.506 57.639 -0.133 RESID 58 (L): CB 41.803 41.803 40.874 0.929 RESID 58 (L): H 8.176 8.176 7.719 0.457 RESID 59 (A): N 121.608 121.608 122.881 -1.273 RESID 59 (A): HA 4.165 4.165 3.818 0.347 RESID 59 (A): C 180.497 180.497 179.701 0.796 RESID 59 (A): CA 54.582 54.582 55.168 -0.586 RESID 59 (A): CB 18.053 18.053 18.279 -0.226 RESID 59 (A): H 7.833 7.833 8.043 -0.210 RESID 60 (Q): N 118.335 118.335 117.393 0.942 RESID 60 (Q): HA 4.148 4.148 3.920 0.228 RESID 60 (Q): C 178.334 178.334 178.912 -0.578 RESID 60 (Q): CA 57.977 57.977 58.842 -0.865 RESID 60 (Q): CB 28.435 28.435 28.492 -0.057 RESID 60 (Q): H 8.081 8.081 7.743 0.338 RESID 61 (Q): N 120.206 120.206 118.463 1.743 RESID 61 (Q): HA 4.162 4.162 4.016 0.146 RESID 61 (Q): C 178.002 178.002 178.516 -0.514 RESID 61 (Q): CA 57.905 57.905 58.476 -0.571 RESID 61 (Q): CB 28.579 28.579 28.208 0.371 RESID 61 (Q): H 8.111 8.111 7.543 0.568 RESID 62 (Q): N 118.980 118.980 118.837 0.143 RESID 62 (Q): HA 4.129 4.129 4.085 0.044 RESID 62 (Q): C 177.624 177.624 178.199 -0.575 RESID 62 (Q): CA 57.636 57.636 58.472 -0.836 RESID 62 (Q): CB 28.636 28.636 27.863 0.773 RESID 62 (Q): H 8.203 8.203 8.223 -0.020 RESID 63 (A): N 122.712 122.712 122.475 0.237 RESID 63 (A): HA 4.206 4.206 4.108 0.098 RESID 63 (A): C 178.922 178.922 178.629 0.293 RESID 63 (A): CA 53.896 53.896 54.540 -0.644 RESID 63 (A): CB 18.459 18.459 18.018 0.441 RESID 63 (A): H 8.004 8.004 8.264 -0.260 RESID 64 (A): N 120.813 120.813 120.146 0.667 RESID 64 (A): HA 4.232 4.232 4.206 0.026 RESID 64 (A): C 178.732 178.732 178.649 0.083 RESID 64 (A): CA 53.516 53.516 53.710 -0.194 RESID 64 (A): CB 18.630 18.630 19.344 -0.714 RESID 64 (A): H 7.837 7.837 7.609 0.228 RESID 65 (L): N 119.196 119.196 117.771 1.425 RESID 65 (L): HA 4.257 4.257 4.273 -0.016 RESID 65 (L): C 178.038 178.038 177.557 0.481 RESID 65 (L): CA 55.822 55.822 55.608 0.214 RESID 65 (L): CB 42.264 42.264 42.761 -0.497 RESID 65 (L): H 7.765 7.765 7.482 0.283 RESID 66 (Q): N 119.365 119.365 114.097 5.268 RESID 66 (Q): HA 4.275 4.275 3.982 0.293 RESID 66 (Q): C 176.120 176.120 175.756 0.364 RESID 66 (Q): CA 56.067 56.067 57.001 -0.934 RESID 66 (Q): CB 29.132 29.132 26.272 2.860 RESID 66 (Q): H 7.967 7.967 8.276 -0.309 RESID 67 (K): N 121.521 121.521 116.981 4.540 RESID 67 (K): HA 4.309 4.309 4.340 -0.031 RESID 67 (K): C 176.437 176.437 176.963 -0.526 RESID 67 (K): CA 56.389 56.389 56.135 0.254 RESID 67 (K): CB 33.041 33.041 32.763 0.278 RESID 67 (K): H 8.053 8.053 8.400 -0.347 RESID 68 (Q): N 121.970 121.970 118.270 3.700 RESID 68 (Q): HA 4.339 4.339 4.543 -0.204 RESID 68 (Q): C 175.120 175.120 175.107 0.013 RESID 68 (Q): CA 56.000 56.000 55.261 0.739 RESID 68 (Q): CB 29.498 29.498 28.216 1.282 RESID 68 (Q): H 8.314 8.314 8.175 0.139 N HA C CA CB H RESID 3 (Q): 4.182 0.231 0.612 1.051 1.699 0.110 RESID 4 (K): 5.144 -0.065 -0.747 1.051 0.333 0.328 RESID 5 (Q): -1.501 -0.146 0.566 0.812 0.430 -0.165 RESID 6 (Q): 1.186 0.028 0.595 0.306 0.967 0.051 RESID 7 (I): 1.183 -0.262 -0.094 -0.015 0.461 0.181 RESID 8 (M): -1.329 -0.173 -1.408 2.845 1.636 0.726 RESID 9 (A): -2.762 -0.015 1.244 0.349 -0.168 -0.522 RESID 10 (A): -0.941 0.208 1.676 0.277 0.733 -0.249 RESID 11 (L): 2.941 0.023 -0.046 0.708 -1.218 0.226 RESID 12 (N): -2.109 0.168 1.342 -2.483 -1.477 0.882 RESID 13 (S): -0.332 0.178 0.428 -0.374 0.215 0.087 RESID 14 (Q): 2.144 0.031 0.812 0.275 -0.282 -0.018 RESID 15 (T): -0.305 -0.211 0.092 0.142 -0.139 0.216 RESID 16 (A): -2.162 0.208 1.384 0.361 0.826 -0.659 RESID 17 (V): -1.456 -0.020 1.171 1.463 0.053 -0.287 RESID 18 (Q): -0.827 0.031 1.911 0.551 1.045 0.343 RESID 19 (F): -0.161 0.247 -0.161 -0.607 -2.656 0.302 RESID 20 (Q): -0.905 0.190 0.823 -0.195 -0.690 0.209 RESID 21 (Q): 0.641 0.042 0.281 0.266 -0.264 0.596 RESID 22 (Y): -1.601 0.038 0.581 1.008 0.287 0.174 RESID 23 (A): -0.572 0.131 0.692 0.747 0.277 0.070 RESID 24 (A): -1.925 -0.120 -0.189 0.347 -0.593 0.134 RESID 25 (Q): -1.040 0.003 0.917 -0.419 -0.427 -0.418 RESID 26 (Q): 0.326 -0.327 -0.201 0.103 -1.816 0.204 RESID 27 (Y): -3.643 0.084 -0.875 1.170 1.719 -0.643 RESID 28 (P): ----- -0.063 1.257 0.519 -1.500 ----- RESID 29 (G): -2.668 ----- -1.288 0.685 ----- 0.117 RESID 30 (N): -3.174 -0.084 -0.781 -0.562 0.154 -0.438 RESID 31 (Y): -0.912 -0.233 0.600 -0.571 -0.599 0.482 RESID 32 (E): 1.926 0.121 0.887 0.705 1.034 -0.170 RESID 33 (Q): -1.742 -0.318 0.296 -1.012 -0.562 -0.737 RESID 34 (Q): -1.884 -0.242 -0.948 0.533 -0.993 -0.553 RESID 35 (Q): -3.395 -0.248 0.101 0.367 -0.045 0.271 RESID 36 (I): -0.190 -0.132 0.101 0.038 0.582 -0.346 RESID 37 (L): -0.919 0.188 -0.064 -0.420 -0.305 -0.640 RESID 38 (I): -0.130 -0.224 -0.567 1.523 0.832 0.524 RESID 39 (R): -2.627 0.033 0.857 0.483 0.281 -0.269 RESID 40 (Q): -0.116 0.034 0.879 0.328 -0.114 0.070 RESID 41 (L): 1.830 -0.012 -0.167 0.338 -1.180 0.211 RESID 42 (Q): 0.431 0.236 1.280 -0.320 -0.858 0.171 RESID 43 (E): 1.640 0.165 0.860 0.368 -0.312 0.172 RESID 44 (Q): 0.036 -0.028 0.413 0.805 0.199 0.230 RESID 45 (H): 0.625 -0.080 -0.744 0.555 2.275 1.019 RESID 46 (Y): -0.956 -0.328 -1.173 -0.108 -0.661 -0.102 RESID 47 (Q): -1.206 -0.133 0.945 -0.189 -0.181 -0.173 RESID 48 (Q): -0.169 0.009 -0.518 -0.514 -0.263 0.986 RESID 49 (Y): 0.380 -0.374 -1.667 0.488 0.581 0.672 RESID 50 (M): -2.948 0.170 1.662 -2.033 -2.304 -0.251 RESID 51 (Q): 0.392 0.121 0.197 -0.404 -0.011 -0.040 RESID 52 (Q): -0.942 -0.017 0.191 0.457 0.151 0.139 RESID 53 (L): 1.371 0.004 0.613 0.470 0.358 0.485 RESID 54 (Y): -1.161 0.323 0.547 -1.471 -0.135 -0.187 RESID 55 (Q): -0.829 0.293 0.811 0.205 -0.289 0.201 RESID 56 (V): 0.329 0.151 0.173 -0.139 1.080 0.365 RESID 57 (Q): 1.061 0.060 -0.001 -0.668 -0.696 0.035 RESID 58 (L): 4.413 -0.130 0.986 -0.133 0.929 0.457 RESID 59 (A): -1.273 0.347 0.796 -0.586 -0.226 -0.210 RESID 60 (Q): 0.942 0.228 -0.578 -0.865 -0.057 0.338 RESID 61 (Q): 1.743 0.146 -0.514 -0.571 0.371 0.568 RESID 62 (Q): 0.143 0.044 -0.575 -0.836 0.773 -0.020 RESID 63 (A): 0.237 0.098 0.293 -0.644 0.441 -0.260 RESID 64 (A): 0.667 0.026 0.083 -0.194 -0.714 0.228 RESID 65 (L): 1.425 -0.016 0.481 0.214 -0.497 0.283 RESID 66 (Q): 5.268 0.293 0.364 -0.934 2.860 -0.309 RESID 67 (K): 4.540 -0.031 -0.526 0.254 0.278 -0.347 RESID 68 (Q): 3.700 -0.204 0.013 0.739 1.282 0.139 DATA CS_STAT_INFO N RMS: 2.032 ppm Count: 65 Average Difference: -0.001 +/- 2.047 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 68 Average Difference: -0.018 +/- 0.180 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 67 Average Difference: -0.278 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 67 Average Difference: -0.113 +/- 0.817 ppm DATA CS_STAT_INFO CB RMS: 0.973 ppm Count: 66 Average Difference: -0.033 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.398 ppm Count: 65 Average Difference: -0.077 +/- 0.394 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.544 -0.097 RESID 2 (Q): C 176.144 176.144 175.188 0.956 RESID 2 (Q): CA 56.209 56.209 55.319 0.890 RESID 2 (Q): CB 29.459 29.459 29.067 0.392 RESID 3 (Q): N 122.052 122.052 124.099 -2.047 RESID 3 (Q): HA 4.323 4.323 4.610 -0.287 RESID 3 (Q): C 176.988 176.988 176.093 0.895 RESID 3 (Q): CA 57.403 57.403 54.929 2.474 RESID 3 (Q): CB 29.239 29.239 29.224 0.015 RESID 3 (Q): H 8.780 8.780 8.687 0.093 RESID 4 (K): N 121.855 121.855 125.634 -3.779 RESID 4 (K): HA 4.004 4.004 4.096 -0.092 RESID 4 (K): C 177.638 177.638 177.702 -0.064 RESID 4 (K): CA 60.239 60.239 59.099 1.139 RESID 4 (K): CB 32.699 32.699 32.178 0.521 RESID 4 (K): H 8.528 8.528 8.911 -0.383 RESID 5 (Q): N 116.397 116.397 118.343 -1.946 RESID 5 (Q): HA 3.941 3.941 4.053 -0.112 RESID 5 (Q): C 178.761 178.761 178.645 0.116 RESID 5 (Q): CA 59.349 59.349 58.845 0.504 RESID 5 (Q): CB 27.950 27.950 28.181 -0.231 RESID 5 (Q): H 8.223 8.223 8.604 -0.381 RESID 6 (Q): N 119.262 119.262 118.516 0.746 RESID 6 (Q): HA 4.128 4.128 4.092 0.036 RESID 6 (Q): C 179.018 179.018 178.303 0.715 RESID 6 (Q): CA 59.089 59.089 59.110 -0.021 RESID 6 (Q): CB 28.710 28.710 28.433 0.276 RESID 6 (Q): H 7.848 7.848 7.866 -0.018 RESID 7 (I): N 121.296 121.296 119.961 1.335 RESID 7 (I): HA 3.583 3.583 3.828 -0.245 RESID 7 (I): C 177.833 177.833 177.871 -0.038 RESID 7 (I): CA 65.129 65.129 64.917 0.212 RESID 7 (I): CB 38.206 38.206 37.792 0.414 RESID 7 (I): H 8.095 8.095 7.952 0.143 RESID 8 (M): N 117.603 117.603 119.189 -1.586 RESID 8 (M): HA 3.985 3.985 4.238 -0.253 RESID 8 (M): C 177.355 177.355 178.540 -1.185 RESID 8 (M): CA 59.932 59.932 57.479 2.453 RESID 8 (M): CB 32.721 32.721 31.138 1.583 RESID 8 (M): H 8.672 8.672 8.490 0.182 RESID 9 (A): N 118.774 118.774 121.582 -2.808 RESID 9 (A): HA 4.046 4.046 4.003 0.043 RESID 9 (A): C 180.546 180.546 179.254 1.292 RESID 9 (A): CA 55.385 55.385 55.291 0.094 RESID 9 (A): CB 17.898 17.898 17.930 -0.032 RESID 9 (A): H 7.795 7.795 8.300 -0.505 RESID 10 (A): N 120.854 120.854 121.636 -0.782 RESID 10 (A): HA 4.205 4.205 3.992 0.213 RESID 10 (A): C 181.200 181.200 179.509 1.691 RESID 10 (A): CA 55.012 55.012 54.883 0.129 RESID 10 (A): CB 19.261 19.261 18.439 0.822 RESID 10 (A): H 7.438 7.438 7.590 -0.152 RESID 11 (L): N 120.775 120.775 118.547 2.228 RESID 11 (L): HA 3.748 3.748 3.806 -0.058 RESID 11 (L): C 179.041 179.041 179.573 -0.532 RESID 11 (L): CA 58.346 58.346 57.918 0.428 RESID 11 (L): CB 39.977 39.977 41.479 -1.502 RESID 11 (L): H 8.757 8.757 8.528 0.229 RESID 12 (N): N 116.313 116.313 118.276 -1.963 RESID 12 (N): HA 4.564 4.564 4.534 0.030 RESID 12 (N): C 178.900 178.900 177.541 1.359 RESID 12 (N): CA 54.065 54.065 55.773 -1.708 RESID 12 (N): CB 36.993 36.993 37.882 -0.889 RESID 12 (N): H 8.850 8.850 8.773 0.077 RESID 13 (S): N 114.747 114.747 115.110 -0.363 RESID 13 (S): HA 4.370 4.370 4.263 0.107 RESID 13 (S): C 176.515 176.515 176.655 -0.140 RESID 13 (S): CA 61.141 61.141 61.635 -0.494 RESID 13 (S): CB 63.044 63.044 63.244 -0.200 RESID 13 (S): H 7.672 7.672 7.804 -0.132 RESID 14 (Q): N 119.954 119.954 119.167 0.787 RESID 14 (Q): HA 4.218 4.218 4.174 0.044 RESID 14 (Q): C 178.208 178.208 177.128 1.080 RESID 14 (Q): CA 57.749 57.749 58.268 -0.519 RESID 14 (Q): CB 28.700 28.700 28.781 -0.081 RESID 14 (Q): H 7.573 7.573 7.779 -0.206 RESID 15 (T): N 107.493 107.493 108.581 -1.088 RESID 15 (T): HA 3.899 3.899 4.247 -0.348 RESID 15 (T): C 174.683 174.683 173.999 0.684 RESID 15 (T): CA 61.551 61.551 60.730 0.821 RESID 15 (T): CB 69.226 69.226 69.275 -0.049 RESID 15 (T): H 7.741 7.741 7.610 0.131 RESID 16 (A): N 124.034 124.034 126.071 -2.037 RESID 16 (A): HA 4.135 4.135 3.957 0.178 RESID 16 (A): C 179.899 179.899 179.038 0.861 RESID 16 (A): CA 56.207 56.207 55.514 0.693 RESID 16 (A): CB 18.724 18.724 18.038 0.686 RESID 16 (A): H 6.873 6.873 7.032 -0.159 RESID 17 (V): N 117.150 117.150 118.550 -1.400 RESID 17 (V): HA 3.714 3.714 3.729 -0.015 RESID 17 (V): C 178.537 178.537 177.034 1.503 RESID 17 (V): CA 66.508 66.508 65.067 1.441 RESID 17 (V): CB 31.693 31.693 31.581 0.112 RESID 17 (V): H 8.162 8.162 8.289 -0.127 RESID 18 (Q): N 119.489 119.489 120.444 -0.955 RESID 18 (Q): HA 4.057 4.057 4.019 0.038 RESID 18 (Q): C 180.429 180.429 178.432 1.997 RESID 18 (Q): CA 59.699 59.699 59.261 0.438 RESID 18 (Q): CB 29.186 29.186 28.377 0.810 RESID 18 (Q): H 8.451 8.451 8.005 0.446 RESID 19 (F): N 117.940 117.940 118.284 -0.344 RESID 19 (F): HA 4.830 4.830 4.499 0.331 RESID 19 (F): C 177.858 177.858 178.162 -0.304 RESID 19 (F): CA 57.029 57.029 58.492 -1.462 RESID 19 (F): CB 35.905 35.905 38.244 -2.339 RESID 19 (F): H 8.924 8.924 8.546 0.378 RESID 20 (Q): N 120.297 120.297 120.477 -0.180 RESID 20 (Q): HA 4.106 4.106 3.970 0.136 RESID 20 (Q): C 178.986 178.986 178.389 0.597 RESID 20 (Q): CA 59.563 59.563 59.908 -0.345 RESID 20 (Q): CB 27.895 27.895 28.474 -0.579 RESID 20 (Q): H 8.264 8.264 8.498 -0.234 RESID 21 (Q): N 118.595 118.595 118.279 0.316 RESID 21 (Q): HA 4.082 4.082 4.046 0.036 RESID 21 (Q): C 178.806 178.806 178.590 0.216 RESID 21 (Q): CA 59.170 59.170 58.779 0.391 RESID 21 (Q): CB 28.196 28.196 28.740 -0.544 RESID 21 (Q): H 8.527 8.527 8.153 0.374 RESID 22 (Y): N 119.594 119.594 121.320 -1.726 RESID 22 (Y): HA 4.247 4.247 4.186 0.061 RESID 22 (Y): C 177.789 177.789 177.177 0.612 RESID 22 (Y): CA 61.712 61.712 60.900 0.812 RESID 22 (Y): CB 38.724 38.724 38.493 0.231 RESID 22 (Y): H 7.843 7.843 7.733 0.110 RESID 23 (A): N 120.663 120.663 121.167 -0.504 RESID 23 (A): HA 3.857 3.857 3.725 0.132 RESID 23 (A): C 179.319 179.319 178.683 0.636 RESID 23 (A): CA 55.589 55.589 54.893 0.696 RESID 23 (A): CB 18.482 18.482 18.243 0.239 RESID 23 (A): H 8.612 8.612 8.629 -0.017 RESID 24 (A): N 119.002 119.002 119.781 -0.779 RESID 24 (A): HA 3.938 3.938 4.064 -0.126 RESID 24 (A): C 178.987 178.987 179.116 -0.129 RESID 24 (A): CA 54.317 54.317 54.493 -0.176 RESID 24 (A): CB 17.891 17.891 18.473 -0.581 RESID 24 (A): H 8.168 8.168 8.284 -0.116 RESID 25 (Q): N 115.599 115.599 116.261 -0.662 RESID 25 (Q): HA 4.004 4.004 4.048 -0.044 RESID 25 (Q): C 177.818 177.818 177.381 0.437 RESID 25 (Q): CA 57.454 57.454 58.066 -0.612 RESID 25 (Q): CB 28.455 28.455 28.599 -0.143 RESID 25 (Q): H 7.300 7.300 7.466 -0.166 RESID 26 (Q): N 116.989 116.989 116.871 0.118 RESID 26 (Q): HA 3.704 3.704 3.933 -0.229 RESID 26 (Q): C 175.979 175.979 176.097 -0.118 RESID 26 (Q): CA 56.788 56.788 56.940 -0.152 RESID 26 (Q): CB 29.080 29.080 29.775 -0.695 RESID 26 (Q): H 7.401 7.401 7.194 0.207 RESID 27 (Y): N 114.712 114.712 117.858 -3.146 RESID 27 (Y): HA 5.078 5.078 4.952 0.126 RESID 27 (Y): C 172.931 172.931 173.631 -0.700 RESID 27 (Y): CA 55.167 55.167 54.186 0.981 RESID 27 (Y): CB 39.660 39.660 38.054 1.606 RESID 27 (Y): H 7.675 7.675 8.255 -0.580 RESID 28 (P): HA 4.362 4.362 4.496 -0.134 RESID 28 (P): C 179.333 179.333 177.822 1.511 RESID 28 (P): CA 64.394 64.394 63.959 0.435 RESID 28 (P): CB 31.254 31.254 32.436 -1.182 RESID 29 (G): N 110.091 110.091 112.942 -2.851 RESID 29 (G): C 173.218 173.218 174.391 -1.173 RESID 29 (G): CA 45.912 45.912 45.236 0.676 RESID 29 (G): H 8.826 8.826 8.710 0.116 RESID 30 (N): N 118.603 118.603 121.337 -2.734 RESID 30 (N): HA 4.999 4.999 5.014 -0.015 RESID 30 (N): C 173.977 173.977 174.466 -0.489 RESID 30 (N): CA 51.185 51.185 52.000 -0.815 RESID 30 (N): CB 38.426 38.426 38.446 -0.020 RESID 30 (N): H 7.293 7.293 7.767 -0.474 RESID 31 (Y): N 125.240 125.240 126.209 -0.969 RESID 31 (Y): HA 3.898 3.898 4.075 -0.177 RESID 31 (Y): C 177.343 177.343 176.464 0.879 RESID 31 (Y): CA 61.811 61.811 62.676 -0.865 RESID 31 (Y): CB 38.357 38.357 38.881 -0.524 RESID 31 (Y): H 8.509 8.509 8.277 0.232 RESID 32 (E): N 118.993 118.993 116.548 2.445 RESID 32 (E): HA 3.900 3.900 3.755 0.145 RESID 32 (E): C 179.549 179.549 178.498 1.051 RESID 32 (E): CA 60.112 60.112 59.523 0.589 RESID 32 (E): CB 29.168 29.168 28.039 1.129 RESID 32 (E): H 8.714 8.714 8.768 -0.054 RESID 33 (Q): N 117.037 117.037 118.521 -1.484 RESID 33 (Q): HA 3.733 3.733 3.970 -0.237 RESID 33 (Q): C 179.119 179.119 178.736 0.383 RESID 33 (Q): CA 57.702 57.702 58.262 -0.560 RESID 33 (Q): CB 27.626 27.626 27.425 0.201 RESID 33 (Q): H 7.536 7.536 8.278 -0.742 RESID 34 (Q): N 117.723 117.723 119.671 -1.948 RESID 34 (Q): HA 3.811 3.811 4.122 -0.311 RESID 34 (Q): C 177.634 177.634 178.647 -1.013 RESID 34 (Q): CA 60.165 60.165 59.549 0.616 RESID 34 (Q): CB 27.501 27.501 28.463 -0.962 RESID 34 (Q): H 7.968 7.968 8.448 -0.480 RESID 35 (Q): N 115.293 115.293 118.558 -3.265 RESID 35 (Q): HA 3.791 3.791 4.047 -0.256 RESID 35 (Q): C 178.757 178.757 178.612 0.145 RESID 35 (Q): CA 58.610 58.610 58.320 0.290 RESID 35 (Q): CB 28.205 28.205 28.303 -0.098 RESID 35 (Q): H 7.870 7.870 7.628 0.242 RESID 36 (I): N 120.769 120.769 121.153 -0.384 RESID 36 (I): HA 3.564 3.564 3.671 -0.107 RESID 36 (I): C 178.273 178.273 178.132 0.141 RESID 36 (I): CA 65.236 65.236 65.232 0.004 RESID 36 (I): CB 38.373 38.373 37.736 0.637 RESID 36 (I): H 7.503 7.503 7.823 -0.320 RESID 37 (L): N 121.056 121.056 122.119 -1.063 RESID 37 (L): HA 4.309 4.309 4.189 0.120 RESID 37 (L): C 178.348 178.348 178.679 -0.331 RESID 37 (L): CA 57.734 57.734 57.857 -0.123 RESID 37 (L): CB 41.516 41.516 41.970 -0.454 RESID 37 (L): H 7.678 7.678 8.146 -0.468 RESID 38 (I): N 119.334 119.334 119.343 -0.009 RESID 38 (I): HA 3.341 3.341 3.489 -0.148 RESID 38 (I): C 177.371 177.371 177.891 -0.520 RESID 38 (I): CA 67.085 67.085 65.593 1.492 RESID 38 (I): CB 38.349 38.349 37.527 0.822 RESID 38 (I): H 8.702 8.702 8.191 0.511 RESID 39 (R): N 117.798 117.798 120.355 -2.557 RESID 39 (R): HA 4.215 4.215 4.187 0.028 RESID 39 (R): C 179.555 179.555 178.859 0.696 RESID 39 (R): CA 59.459 59.459 59.260 0.199 RESID 39 (R): CB 29.752 29.752 29.706 0.046 RESID 39 (R): H 7.739 7.739 8.198 -0.459 RESID 40 (Q): N 119.432 119.432 118.966 0.466 RESID 40 (Q): HA 4.137 4.137 4.080 0.057 RESID 40 (Q): C 179.522 179.522 178.621 0.901 RESID 40 (Q): CA 59.260 59.260 58.879 0.381 RESID 40 (Q): CB 28.358 28.358 28.672 -0.314 RESID 40 (Q): H 7.811 7.811 7.742 0.069 RESID 41 (L): N 121.592 121.592 120.360 1.232 RESID 41 (L): HA 3.687 3.687 3.802 -0.115 RESID 41 (L): C 178.974 178.974 179.286 -0.312 RESID 41 (L): CA 57.963 57.963 57.567 0.396 RESID 41 (L): CB 39.852 39.852 40.828 -0.976 RESID 41 (L): H 8.648 8.648 8.422 0.226 RESID 42 (Q): N 119.054 119.054 117.729 1.325 RESID 42 (Q): HA 4.544 4.544 4.243 0.301 RESID 42 (Q): C 180.176 180.176 178.609 1.567 RESID 42 (Q): CA 59.234 59.234 59.539 -0.305 RESID 42 (Q): CB 27.920 27.920 28.599 -0.679 RESID 42 (Q): H 8.641 8.641 8.451 0.190 RESID 43 (E): N 121.517 121.517 121.195 0.322 RESID 43 (E): HA 4.236 4.236 4.093 0.143 RESID 43 (E): C 179.721 179.721 178.780 0.941 RESID 43 (E): CA 59.667 59.667 59.482 0.185 RESID 43 (E): CB 29.258 29.258 29.584 -0.326 RESID 43 (E): H 8.111 8.111 7.896 0.215 RESID 44 (Q): N 119.240 119.240 118.823 0.417 RESID 44 (Q): HA 4.116 4.116 4.050 0.066 RESID 44 (Q): C 179.012 179.012 178.472 0.540 RESID 44 (Q): CA 59.149 59.149 59.094 0.055 RESID 44 (Q): CB 28.854 28.854 28.838 0.016 RESID 44 (Q): H 8.372 8.372 8.333 0.039 RESID 45 (H): N 121.705 121.705 120.080 1.625 RESID 45 (H): HA 4.280 4.280 4.400 -0.120 RESID 45 (H): C 176.395 176.395 177.201 -0.806 RESID 45 (H): CA 60.359 60.359 59.468 0.891 RESID 45 (H): CB 32.325 32.325 30.042 2.283 RESID 45 (H): H 9.472 9.472 8.597 0.875 RESID 46 (Y): N 119.039 119.039 120.419 -1.380 RESID 46 (Y): HA 3.849 3.849 4.100 -0.251 RESID 46 (Y): C 176.664 176.664 177.922 -1.258 RESID 46 (Y): CA 62.251 62.251 62.442 -0.191 RESID 46 (Y): CB 37.672 37.672 38.493 -0.821 RESID 46 (Y): H 8.253 8.253 8.430 -0.177 RESID 47 (Q): N 116.407 116.407 117.572 -1.165 RESID 47 (Q): HA 3.784 3.784 3.910 -0.126 RESID 47 (Q): C 179.048 179.048 178.216 0.832 RESID 47 (Q): CA 58.949 58.949 59.568 -0.619 RESID 47 (Q): CB 28.181 28.181 28.470 -0.289 RESID 47 (Q): H 7.814 7.814 8.039 -0.225 RESID 48 (Q): N 119.803 119.803 120.217 -0.414 RESID 48 (Q): HA 3.977 3.977 4.006 -0.029 RESID 48 (Q): C 177.741 177.741 178.322 -0.581 RESID 48 (Q): CA 58.314 58.314 58.906 -0.592 RESID 48 (Q): CB 28.328 28.328 28.748 -0.421 RESID 48 (Q): H 8.645 8.645 7.913 0.732 RESID 49 (Y): N 121.342 121.342 121.069 0.273 RESID 49 (Y): HA 3.640 3.640 3.981 -0.341 RESID 49 (Y): C 176.021 176.021 177.604 -1.583 RESID 49 (Y): CA 62.109 62.109 61.398 0.711 RESID 49 (Y): CB 38.907 38.907 38.187 0.720 RESID 49 (Y): H 9.105 9.105 8.405 0.700 RESID 50 (M): N 115.522 115.522 118.537 -3.015 RESID 50 (M): HA 4.040 4.040 3.761 0.279 RESID 50 (M): C 179.841 179.841 178.108 1.733 RESID 50 (M): CA 56.623 56.623 58.498 -1.875 RESID 50 (M): CB 30.099 30.099 32.413 -2.314 RESID 50 (M): H 8.060 8.060 8.433 -0.373 RESID 51 (Q): N 118.942 118.942 118.810 0.132 RESID 51 (Q): HA 4.065 4.065 3.935 0.130 RESID 51 (Q): C 178.707 178.707 178.183 0.524 RESID 51 (Q): CA 58.941 58.941 59.315 -0.374 RESID 51 (Q): CB 28.489 28.489 28.611 -0.122 RESID 51 (Q): H 7.830 7.830 8.253 -0.423 RESID 52 (Q): N 119.210 119.210 119.905 -0.695 RESID 52 (Q): HA 4.057 4.057 4.024 0.033 RESID 52 (Q): C 178.738 178.738 178.542 0.196 RESID 52 (Q): CA 58.749 58.749 58.950 -0.201 RESID 52 (Q): CB 28.403 28.403 28.580 -0.177 RESID 52 (Q): H 8.187 8.187 8.006 0.181 RESID 53 (L): N 121.233 121.233 119.450 1.783 RESID 53 (L): HA 3.841 3.841 3.809 0.032 RESID 53 (L): C 179.191 179.191 178.753 0.438 RESID 53 (L): CA 57.745 57.745 57.442 0.303 RESID 53 (L): CB 41.866 41.866 41.517 0.349 RESID 53 (L): H 8.441 8.441 7.988 0.453 RESID 54 (Y): N 118.505 118.505 119.263 -0.758 RESID 54 (Y): HA 4.318 4.318 4.021 0.297 RESID 54 (Y): C 177.535 177.535 177.067 0.468 RESID 54 (Y): CA 60.477 60.477 61.751 -1.274 RESID 54 (Y): CB 37.786 37.786 37.927 -0.141 RESID 54 (Y): H 7.819 7.819 8.085 -0.266 RESID 55 (Q): N 117.299 117.299 118.066 -0.767 RESID 55 (Q): HA 3.899 3.899 3.544 0.355 RESID 55 (Q): C 179.041 179.041 178.079 0.962 RESID 55 (Q): CA 58.709 58.709 58.359 0.349 RESID 55 (Q): CB 28.215 28.215 28.496 -0.281 RESID 55 (Q): H 7.735 7.735 7.502 0.233 RESID 56 (V): N 120.879 120.879 121.315 -0.436 RESID 56 (V): HA 3.792 3.792 3.563 0.229 RESID 56 (V): C 178.262 178.262 177.875 0.387 RESID 56 (V): CA 65.942 65.942 66.632 -0.690 RESID 56 (V): CB 31.879 31.879 31.093 0.786 RESID 56 (V): H 8.014 8.014 7.876 0.138 RESID 57 (Q): N 120.513 120.513 119.377 1.136 RESID 57 (Q): HA 4.060 4.060 3.984 0.076 RESID 57 (Q): C 178.772 178.772 178.987 -0.215 RESID 57 (Q): CA 58.616 58.616 59.038 -0.422 RESID 57 (Q): CB 27.985 27.985 28.700 -0.715 RESID 57 (Q): H 8.103 8.103 8.008 0.095 RESID 58 (L): N 121.244 121.244 119.151 2.093 RESID 58 (L): HA 4.005 4.005 3.932 0.073 RESID 58 (L): C 179.134 179.134 178.511 0.623 RESID 58 (L): CA 57.506 57.506 57.179 0.327 RESID 58 (L): CB 41.803 41.803 41.352 0.451 RESID 58 (L): H 8.176 8.176 7.766 0.410 RESID 59 (A): N 121.608 121.608 122.578 -0.970 RESID 59 (A): HA 4.165 4.165 3.908 0.257 RESID 59 (A): C 180.497 180.497 179.746 0.751 RESID 59 (A): CA 54.582 54.582 54.943 -0.361 RESID 59 (A): CB 18.053 18.053 18.168 -0.115 RESID 59 (A): H 7.833 7.833 8.077 -0.244 RESID 60 (Q): N 118.335 118.335 117.710 0.625 RESID 60 (Q): HA 4.148 4.148 3.876 0.272 RESID 60 (Q): C 178.334 178.334 178.927 -0.593 RESID 60 (Q): CA 57.977 57.977 59.003 -1.026 RESID 60 (Q): CB 28.435 28.435 28.551 -0.116 RESID 60 (Q): H 8.081 8.081 8.061 0.020 RESID 61 (Q): N 120.206 120.206 119.276 0.930 RESID 61 (Q): HA 4.162 4.162 3.997 0.165 RESID 61 (Q): C 178.002 178.002 178.609 -0.607 RESID 61 (Q): CA 57.905 57.905 58.842 -0.937 RESID 61 (Q): CB 28.579 28.579 28.580 -0.001 RESID 61 (Q): H 8.111 8.111 7.536 0.575 RESID 62 (Q): N 118.980 118.980 119.234 -0.254 RESID 62 (Q): HA 4.129 4.129 4.008 0.121 RESID 62 (Q): C 177.624 177.624 178.442 -0.818 RESID 62 (Q): CA 57.636 57.636 58.641 -1.005 RESID 62 (Q): CB 28.636 28.636 28.544 0.092 RESID 62 (Q): H 8.203 8.203 8.250 -0.047 RESID 63 (A): N 122.712 122.712 121.071 1.641 RESID 63 (A): HA 4.206 4.206 4.025 0.181 RESID 63 (A): C 178.922 178.922 178.502 0.420 RESID 63 (A): CA 53.896 53.896 54.737 -0.841 RESID 63 (A): CB 18.459 18.459 18.441 0.018 RESID 63 (A): H 8.004 8.004 8.428 -0.424 RESID 64 (A): N 120.813 120.813 120.181 0.632 RESID 64 (A): HA 4.232 4.232 4.209 0.023 RESID 64 (A): C 178.732 178.732 178.695 0.037 RESID 64 (A): CA 53.516 53.516 53.660 -0.144 RESID 64 (A): CB 18.630 18.630 19.369 -0.739 RESID 64 (A): H 7.837 7.837 7.560 0.277 RESID 65 (L): N 119.196 119.196 118.966 0.230 RESID 65 (L): HA 4.257 4.257 4.164 0.093 RESID 65 (L): C 178.038 178.038 177.868 0.170 RESID 65 (L): CA 55.822 55.822 56.152 -0.330 RESID 65 (L): CB 42.264 42.264 42.687 -0.423 RESID 65 (L): H 7.765 7.765 7.794 -0.029 RESID 66 (Q): N 119.365 119.365 114.660 4.705 RESID 66 (Q): HA 4.275 4.275 3.877 0.398 RESID 66 (Q): C 176.120 176.120 175.527 0.593 RESID 66 (Q): CA 56.067 56.067 57.089 -1.022 RESID 66 (Q): CB 29.132 29.132 26.439 2.693 RESID 66 (Q): H 7.967 7.967 8.337 -0.370 RESID 67 (K): N 121.521 121.521 117.801 3.720 RESID 67 (K): HA 4.309 4.309 4.437 -0.128 RESID 67 (K): C 176.437 176.437 175.172 1.265 RESID 67 (K): CA 56.389 56.389 56.422 -0.033 RESID 67 (K): CB 33.041 33.041 33.222 -0.181 RESID 67 (K): H 8.053 8.053 8.082 -0.029 RESID 68 (Q): N 121.970 121.970 118.392 3.578 RESID 68 (Q): HA 4.339 4.339 4.503 -0.164 RESID 68 (Q): C 175.120 175.120 174.283 0.837 RESID 68 (Q): CA 56.000 56.000 55.703 0.297 RESID 68 (Q): CB 29.498 29.498 29.447 0.051 RESID 68 (Q): H 8.314 8.314 8.355 -0.041 N HA C CA CB H RESID 3 (Q): -2.047 -0.287 0.895 2.474 0.015 0.093 RESID 4 (K): -3.779 -0.092 -0.064 1.139 0.521 -0.383 RESID 5 (Q): -1.946 -0.112 0.116 0.504 -0.231 -0.381 RESID 6 (Q): 0.746 0.036 0.715 -0.021 0.276 -0.018 RESID 7 (I): 1.335 -0.245 -0.038 0.212 0.414 0.143 RESID 8 (M): -1.586 -0.253 -1.185 2.453 1.583 0.182 RESID 9 (A): -2.808 0.043 1.292 0.094 -0.032 -0.505 RESID 10 (A): -0.782 0.213 1.691 0.129 0.822 -0.152 RESID 11 (L): 2.228 -0.058 -0.532 0.428 -1.502 0.229 RESID 12 (N): -1.963 0.030 1.359 -1.708 -0.889 0.077 RESID 13 (S): -0.363 0.107 -0.140 -0.494 -0.200 -0.132 RESID 14 (Q): 0.787 0.044 1.080 -0.519 -0.081 -0.206 RESID 15 (T): -1.088 -0.348 0.684 0.821 -0.049 0.131 RESID 16 (A): -2.037 0.178 0.861 0.693 0.686 -0.159 RESID 17 (V): -1.400 -0.015 1.503 1.441 0.112 -0.127 RESID 18 (Q): -0.955 0.038 1.997 0.438 0.810 0.446 RESID 19 (F): -0.344 0.331 -0.304 -1.462 -2.339 0.378 RESID 20 (Q): -0.180 0.136 0.597 -0.345 -0.579 -0.234 RESID 21 (Q): 0.316 0.036 0.216 0.391 -0.544 0.374 RESID 22 (Y): -1.726 0.061 0.612 0.812 0.231 0.110 RESID 23 (A): -0.504 0.132 0.636 0.696 0.239 -0.017 RESID 24 (A): -0.779 -0.126 -0.129 -0.176 -0.581 -0.116 RESID 25 (Q): -0.662 -0.044 0.437 -0.612 -0.143 -0.166 RESID 26 (Q): 0.118 -0.229 -0.118 -0.152 -0.695 0.207 RESID 27 (Y): -3.146 0.126 -0.700 0.981 1.606 -0.580 RESID 28 (P): ----- -0.134 1.511 0.435 -1.182 ----- RESID 29 (G): -2.851 ----- -1.173 0.676 ----- 0.116 RESID 30 (N): -2.734 -0.015 -0.489 -0.815 -0.020 -0.474 RESID 31 (Y): -0.969 -0.177 0.879 -0.865 -0.524 0.232 RESID 32 (E): 2.445 0.145 1.051 0.589 1.129 -0.054 RESID 33 (Q): -1.484 -0.237 0.383 -0.560 0.201 -0.742 RESID 34 (Q): -1.948 -0.311 -1.013 0.616 -0.962 -0.480 RESID 35 (Q): -3.265 -0.256 0.145 0.290 -0.098 0.242 RESID 36 (I): -0.384 -0.107 0.141 0.004 0.637 -0.320 RESID 37 (L): -1.063 0.120 -0.331 -0.123 -0.454 -0.468 RESID 38 (I): -0.009 -0.148 -0.520 1.492 0.822 0.511 RESID 39 (R): -2.557 0.028 0.696 0.199 0.046 -0.459 RESID 40 (Q): 0.466 0.057 0.901 0.381 -0.314 0.069 RESID 41 (L): 1.232 -0.115 -0.312 0.396 -0.976 0.226 RESID 42 (Q): 1.325 0.301 1.567 -0.305 -0.679 0.190 RESID 43 (E): 0.322 0.143 0.941 0.185 -0.326 0.215 RESID 44 (Q): 0.417 0.066 0.540 0.055 0.016 0.039 RESID 45 (H): 1.625 -0.120 -0.806 0.891 2.283 0.875 RESID 46 (Y): -1.380 -0.251 -1.258 -0.191 -0.821 -0.177 RESID 47 (Q): -1.165 -0.126 0.832 -0.619 -0.289 -0.225 RESID 48 (Q): -0.414 -0.029 -0.581 -0.592 -0.421 0.732 RESID 49 (Y): 0.273 -0.341 -1.583 0.711 0.720 0.700 RESID 50 (M): -3.015 0.279 1.733 -1.875 -2.314 -0.373 RESID 51 (Q): 0.132 0.130 0.524 -0.374 -0.122 -0.423 RESID 52 (Q): -0.695 0.033 0.196 -0.201 -0.177 0.181 RESID 53 (L): 1.783 0.032 0.438 0.303 0.349 0.453 RESID 54 (Y): -0.758 0.297 0.468 -1.274 -0.141 -0.266 RESID 55 (Q): -0.767 0.355 0.962 0.349 -0.281 0.233 RESID 56 (V): -0.436 0.229 0.387 -0.690 0.786 0.138 RESID 57 (Q): 1.136 0.076 -0.215 -0.422 -0.715 0.095 RESID 58 (L): 2.093 0.073 0.623 0.327 0.451 0.410 RESID 59 (A): -0.970 0.257 0.751 -0.361 -0.115 -0.244 RESID 60 (Q): 0.625 0.272 -0.593 -1.026 -0.116 0.020 RESID 61 (Q): 0.930 0.165 -0.607 -0.937 -0.001 0.575 RESID 62 (Q): -0.254 0.121 -0.818 -1.005 0.092 -0.047 RESID 63 (A): 1.641 0.181 0.420 -0.841 0.018 -0.424 RESID 64 (A): 0.632 0.023 0.037 -0.144 -0.739 0.277 RESID 65 (L): 0.230 0.093 0.170 -0.330 -0.423 -0.029 RESID 66 (Q): 4.705 0.398 0.593 -1.022 2.693 -0.370 RESID 67 (K): 3.720 -0.128 1.265 -0.033 -0.181 -0.029 RESID 68 (Q): 3.578 -0.164 0.837 0.297 0.051 -0.041 DATA CS_STAT_INFO N RMS: 1.748 ppm Count: 65 Average Difference: 0.313 +/- 1.734 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 68 Average Difference: -0.021 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 67 Average Difference: -0.315 +/- 0.802 ppm DATA CS_STAT_INFO CA RMS: 0.827 ppm Count: 67 Average Difference: -0.040 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.837 ppm Count: 66 Average Difference: 0.034 +/- 0.843 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 65 Average Difference: -0.001 +/- 0.340 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.648 -0.201 RESID 2 (Q): C 176.144 176.144 175.782 0.362 RESID 2 (Q): CA 56.209 56.209 55.685 0.524 RESID 2 (Q): CB 29.459 29.459 29.765 -0.306 RESID 3 (Q): N 122.052 122.052 120.200 1.852 RESID 3 (Q): HA 4.323 4.323 4.640 -0.317 RESID 3 (Q): C 176.988 176.988 176.358 0.630 RESID 3 (Q): CA 57.403 57.403 55.479 1.924 RESID 3 (Q): CB 29.239 29.239 28.929 0.310 RESID 3 (Q): H 8.780 8.780 8.674 0.106 RESID 4 (K): N 121.855 121.855 120.752 1.103 RESID 4 (K): HA 4.004 4.004 4.162 -0.158 RESID 4 (K): C 177.638 177.638 178.625 -0.987 RESID 4 (K): CA 60.239 60.239 59.454 0.785 RESID 4 (K): CB 32.699 32.699 32.341 0.358 RESID 4 (K): H 8.528 8.528 8.319 0.209 RESID 5 (Q): N 116.397 116.397 117.791 -1.394 RESID 5 (Q): HA 3.941 3.941 4.027 -0.087 RESID 5 (Q): C 178.761 178.761 178.356 0.405 RESID 5 (Q): CA 59.349 59.349 58.678 0.671 RESID 5 (Q): CB 27.950 27.950 28.040 -0.090 RESID 5 (Q): H 8.223 8.223 8.461 -0.238 RESID 6 (Q): N 119.262 119.262 118.929 0.333 RESID 6 (Q): HA 4.128 4.128 4.109 0.019 RESID 6 (Q): C 179.018 179.018 178.412 0.606 RESID 6 (Q): CA 59.089 59.089 58.713 0.376 RESID 6 (Q): CB 28.710 28.710 28.369 0.341 RESID 6 (Q): H 7.848 7.848 7.723 0.125 RESID 7 (I): N 121.296 121.296 120.089 1.207 RESID 7 (I): HA 3.583 3.583 3.747 -0.164 RESID 7 (I): C 177.833 177.833 177.996 -0.163 RESID 7 (I): CA 65.129 65.129 64.925 0.204 RESID 7 (I): CB 38.206 38.206 37.724 0.482 RESID 7 (I): H 8.095 8.095 7.267 0.828 RESID 8 (M): N 117.603 117.603 118.763 -1.160 RESID 8 (M): HA 3.985 3.985 4.010 -0.025 RESID 8 (M): C 177.355 177.355 178.184 -0.829 RESID 8 (M): CA 59.932 59.932 59.379 0.553 RESID 8 (M): CB 32.721 32.721 32.062 0.659 RESID 8 (M): H 8.672 8.672 7.512 1.160 RESID 9 (A): N 118.774 118.774 121.360 -2.586 RESID 9 (A): HA 4.046 4.046 3.972 0.074 RESID 9 (A): C 180.546 180.546 179.279 1.267 RESID 9 (A): CA 55.385 55.385 55.169 0.216 RESID 9 (A): CB 17.898 17.898 17.848 0.050 RESID 9 (A): H 7.795 7.795 7.971 -0.176 RESID 10 (A): N 120.854 120.854 121.794 -0.940 RESID 10 (A): HA 4.205 4.205 4.013 0.192 RESID 10 (A): C 181.200 181.200 179.622 1.578 RESID 10 (A): CA 55.012 55.012 54.762 0.250 RESID 10 (A): CB 19.261 19.261 18.396 0.865 RESID 10 (A): H 7.438 7.438 7.590 -0.152 RESID 11 (L): N 120.775 120.775 118.455 2.320 RESID 11 (L): HA 3.748 3.748 3.799 -0.051 RESID 11 (L): C 179.041 179.041 179.117 -0.076 RESID 11 (L): CA 58.346 58.346 57.901 0.445 RESID 11 (L): CB 39.977 39.977 41.606 -1.629 RESID 11 (L): H 8.757 8.757 7.834 0.923 RESID 12 (N): N 116.313 116.313 117.416 -1.103 RESID 12 (N): HA 4.564 4.564 4.585 -0.021 RESID 12 (N): C 178.900 178.900 177.585 1.315 RESID 12 (N): CA 54.065 54.065 55.403 -1.338 RESID 12 (N): CB 36.993 36.993 37.957 -0.964 RESID 12 (N): H 8.850 8.850 8.502 0.348 RESID 13 (S): N 114.747 114.747 114.846 -0.099 RESID 13 (S): HA 4.370 4.370 4.258 0.112 RESID 13 (S): C 176.515 176.515 176.656 -0.141 RESID 13 (S): CA 61.141 61.141 61.414 -0.273 RESID 13 (S): CB 63.044 63.044 62.995 0.049 RESID 13 (S): H 7.672 7.672 8.019 -0.347 RESID 14 (Q): N 119.954 119.954 119.499 0.455 RESID 14 (Q): HA 4.218 4.218 4.200 0.018 RESID 14 (Q): C 178.208 178.208 177.499 0.709 RESID 14 (Q): CA 57.749 57.749 58.047 -0.298 RESID 14 (Q): CB 28.700 28.700 29.031 -0.331 RESID 14 (Q): H 7.573 7.573 7.594 -0.021 RESID 15 (T): N 107.493 107.493 108.866 -1.373 RESID 15 (T): HA 3.899 3.899 4.295 -0.396 RESID 15 (T): C 174.683 174.683 174.386 0.297 RESID 15 (T): CA 61.551 61.551 61.224 0.327 RESID 15 (T): CB 69.226 69.226 68.280 0.946 RESID 15 (T): H 7.741 7.741 7.660 0.081 RESID 16 (A): N 124.034 124.034 125.891 -1.857 RESID 16 (A): HA 4.135 4.135 4.020 0.115 RESID 16 (A): C 179.899 179.899 179.109 0.790 RESID 16 (A): CA 56.207 56.207 55.592 0.615 RESID 16 (A): CB 18.724 18.724 18.217 0.507 RESID 16 (A): H 6.873 6.873 7.211 -0.338 RESID 17 (V): N 117.150 117.150 118.789 -1.639 RESID 17 (V): HA 3.714 3.714 3.933 -0.219 RESID 17 (V): C 178.537 178.537 177.326 1.211 RESID 17 (V): CA 66.508 66.508 64.221 2.287 RESID 17 (V): CB 31.693 31.693 31.426 0.267 RESID 17 (V): H 8.162 8.162 8.094 0.068 RESID 18 (Q): N 119.489 119.489 120.588 -1.099 RESID 18 (Q): HA 4.057 4.057 3.947 0.110 RESID 18 (Q): C 180.429 180.429 178.560 1.869 RESID 18 (Q): CA 59.699 59.699 59.201 0.498 RESID 18 (Q): CB 29.186 29.186 28.304 0.882 RESID 18 (Q): H 8.451 8.451 8.203 0.248 RESID 19 (F): N 117.940 117.940 117.838 0.102 RESID 19 (F): HA 4.830 4.830 4.415 0.415 RESID 19 (F): C 177.858 177.858 177.969 -0.111 RESID 19 (F): CA 57.029 57.029 58.932 -1.903 RESID 19 (F): CB 35.905 35.905 38.444 -2.539 RESID 19 (F): H 8.924 8.924 8.321 0.603 RESID 20 (Q): N 120.297 120.297 120.756 -0.459 RESID 20 (Q): HA 4.106 4.106 3.919 0.187 RESID 20 (Q): C 178.986 178.986 178.305 0.681 RESID 20 (Q): CA 59.563 59.563 59.873 -0.310 RESID 20 (Q): CB 27.895 27.895 28.523 -0.628 RESID 20 (Q): H 8.264 8.264 7.963 0.301 RESID 21 (Q): N 118.595 118.595 118.302 0.293 RESID 21 (Q): HA 4.082 4.082 4.035 0.047 RESID 21 (Q): C 178.806 178.806 178.614 0.192 RESID 21 (Q): CA 59.170 59.170 58.798 0.372 RESID 21 (Q): CB 28.196 28.196 28.771 -0.575 RESID 21 (Q): H 8.527 8.527 8.103 0.424 RESID 22 (Y): N 119.594 119.594 121.133 -1.539 RESID 22 (Y): HA 4.247 4.247 4.069 0.178 RESID 22 (Y): C 177.789 177.789 177.018 0.771 RESID 22 (Y): CA 61.712 61.712 61.023 0.689 RESID 22 (Y): CB 38.724 38.724 38.529 0.195 RESID 22 (Y): H 7.843 7.843 7.650 0.193 RESID 23 (A): N 120.663 120.663 120.537 0.126 RESID 23 (A): HA 3.857 3.857 3.751 0.106 RESID 23 (A): C 179.319 179.319 179.083 0.236 RESID 23 (A): CA 55.589 55.589 54.799 0.790 RESID 23 (A): CB 18.482 18.482 18.068 0.414 RESID 23 (A): H 8.612 8.612 8.719 -0.107 RESID 24 (A): N 119.002 119.002 119.309 -0.307 RESID 24 (A): HA 3.938 3.938 4.168 -0.230 RESID 24 (A): C 178.987 178.987 178.716 0.271 RESID 24 (A): CA 54.317 54.317 54.135 0.182 RESID 24 (A): CB 17.891 17.891 18.493 -0.602 RESID 24 (A): H 8.168 8.168 7.940 0.228 RESID 25 (Q): N 115.599 115.599 115.751 -0.152 RESID 25 (Q): HA 4.004 4.004 4.119 -0.115 RESID 25 (Q): C 177.818 177.818 176.851 0.967 RESID 25 (Q): CA 57.454 57.454 57.716 -0.262 RESID 25 (Q): CB 28.455 28.455 28.468 -0.013 RESID 25 (Q): H 7.300 7.300 7.468 -0.168 RESID 26 (Q): N 116.989 116.989 116.811 0.178 RESID 26 (Q): HA 3.704 3.704 4.014 -0.310 RESID 26 (Q): C 175.979 175.979 176.043 -0.064 RESID 26 (Q): CA 56.788 56.788 56.458 0.330 RESID 26 (Q): CB 29.080 29.080 30.438 -1.358 RESID 26 (Q): H 7.401 7.401 7.257 0.144 RESID 27 (Y): N 114.712 114.712 119.098 -4.386 RESID 27 (Y): HA 5.078 5.078 4.954 0.124 RESID 27 (Y): C 172.931 172.931 173.901 -0.970 RESID 27 (Y): CA 55.167 55.167 54.134 1.033 RESID 27 (Y): CB 39.660 39.660 37.751 1.909 RESID 27 (Y): H 7.675 7.675 8.216 -0.541 RESID 28 (P): HA 4.362 4.362 4.421 -0.059 RESID 28 (P): C 179.333 179.333 177.917 1.416 RESID 28 (P): CA 64.394 64.394 63.944 0.450 RESID 28 (P): CB 31.254 31.254 32.572 -1.318 RESID 29 (G): N 110.091 110.091 112.329 -2.238 RESID 29 (G): C 173.218 173.218 174.643 -1.425 RESID 29 (G): CA 45.912 45.912 45.337 0.575 RESID 29 (G): H 8.826 8.826 8.734 0.092 RESID 30 (N): N 118.603 118.603 121.751 -3.148 RESID 30 (N): HA 4.999 4.999 5.014 -0.015 RESID 30 (N): C 173.977 173.977 174.584 -0.607 RESID 30 (N): CA 51.185 51.185 51.604 -0.419 RESID 30 (N): CB 38.426 38.426 37.853 0.573 RESID 30 (N): H 7.293 7.293 7.744 -0.451 RESID 31 (Y): N 125.240 125.240 126.779 -1.539 RESID 31 (Y): HA 3.898 3.898 4.109 -0.211 RESID 31 (Y): C 177.343 177.343 176.456 0.887 RESID 31 (Y): CA 61.811 61.811 62.362 -0.551 RESID 31 (Y): CB 38.357 38.357 38.849 -0.492 RESID 31 (Y): H 8.509 8.509 7.999 0.510 RESID 32 (E): N 118.993 118.993 117.313 1.680 RESID 32 (E): HA 3.900 3.900 3.597 0.303 RESID 32 (E): C 179.549 179.549 178.740 0.809 RESID 32 (E): CA 60.112 60.112 59.263 0.849 RESID 32 (E): CB 29.168 29.168 28.079 1.089 RESID 32 (E): H 8.714 8.714 8.733 -0.019 RESID 33 (Q): N 117.037 117.037 118.780 -1.743 RESID 33 (Q): HA 3.733 3.733 3.979 -0.246 RESID 33 (Q): C 179.119 179.119 178.805 0.314 RESID 33 (Q): CA 57.702 57.702 58.331 -0.629 RESID 33 (Q): CB 27.626 27.626 27.558 0.068 RESID 33 (Q): H 7.536 7.536 7.775 -0.239 RESID 34 (Q): N 117.723 117.723 119.568 -1.845 RESID 34 (Q): HA 3.811 3.811 4.106 -0.295 RESID 34 (Q): C 177.634 177.634 178.678 -1.044 RESID 34 (Q): CA 60.165 60.165 59.516 0.649 RESID 34 (Q): CB 27.501 27.501 28.494 -0.993 RESID 34 (Q): H 7.968 7.968 8.449 -0.481 RESID 35 (Q): N 115.293 115.293 118.467 -3.174 RESID 35 (Q): HA 3.791 3.791 4.060 -0.269 RESID 35 (Q): C 178.757 178.757 178.615 0.142 RESID 35 (Q): CA 58.610 58.610 58.205 0.405 RESID 35 (Q): CB 28.205 28.205 28.217 -0.012 RESID 35 (Q): H 7.870 7.870 7.583 0.287 RESID 36 (I): N 120.769 120.769 120.882 -0.113 RESID 36 (I): HA 3.564 3.564 3.676 -0.112 RESID 36 (I): C 178.273 178.273 178.197 0.076 RESID 36 (I): CA 65.236 65.236 65.110 0.126 RESID 36 (I): CB 38.373 38.373 37.746 0.627 RESID 36 (I): H 7.503 7.503 7.650 -0.147 RESID 37 (L): N 121.056 121.056 121.581 -0.525 RESID 37 (L): HA 4.309 4.309 4.070 0.239 RESID 37 (L): C 178.348 178.348 178.199 0.149 RESID 37 (L): CA 57.734 57.734 58.004 -0.270 RESID 37 (L): CB 41.516 41.516 41.746 -0.230 RESID 37 (L): H 7.678 7.678 8.112 -0.434 RESID 38 (I): N 119.334 119.334 119.170 0.164 RESID 38 (I): HA 3.341 3.341 3.365 -0.024 RESID 38 (I): C 177.371 177.371 177.628 -0.257 RESID 38 (I): CA 67.085 67.085 65.633 1.452 RESID 38 (I): CB 38.349 38.349 37.552 0.797 RESID 38 (I): H 8.702 8.702 7.771 0.931 RESID 39 (R): N 117.798 117.798 119.747 -1.949 RESID 39 (R): HA 4.215 4.215 4.055 0.160 RESID 39 (R): C 179.555 179.555 178.538 1.017 RESID 39 (R): CA 59.459 59.459 59.836 -0.377 RESID 39 (R): CB 29.752 29.752 29.936 -0.184 RESID 39 (R): H 7.739 7.739 8.113 -0.374 RESID 40 (Q): N 119.432 119.432 118.662 0.770 RESID 40 (Q): HA 4.137 4.137 4.091 0.046 RESID 40 (Q): C 179.522 179.522 178.258 1.264 RESID 40 (Q): CA 59.260 59.260 58.807 0.453 RESID 40 (Q): CB 28.358 28.358 28.562 -0.204 RESID 40 (Q): H 7.811 7.811 7.470 0.341 RESID 41 (L): N 121.592 121.592 120.112 1.480 RESID 41 (L): HA 3.687 3.687 3.705 -0.018 RESID 41 (L): C 178.974 178.974 178.946 0.028 RESID 41 (L): CA 57.963 57.963 57.482 0.481 RESID 41 (L): CB 39.852 39.852 40.858 -1.006 RESID 41 (L): H 8.648 8.648 8.001 0.647 RESID 42 (Q): N 119.054 119.054 117.961 1.093 RESID 42 (Q): HA 4.544 4.544 4.100 0.444 RESID 42 (Q): C 180.176 180.176 178.546 1.630 RESID 42 (Q): CA 59.234 59.234 59.530 -0.296 RESID 42 (Q): CB 27.920 27.920 28.582 -0.662 RESID 42 (Q): H 8.641 8.641 8.491 0.150 RESID 43 (E): N 121.517 121.517 120.180 1.337 RESID 43 (E): HA 4.236 4.236 4.064 0.172 RESID 43 (E): C 179.721 179.721 179.101 0.620 RESID 43 (E): CA 59.667 59.667 59.536 0.131 RESID 43 (E): CB 29.258 29.258 29.474 -0.216 RESID 43 (E): H 8.111 8.111 7.651 0.460 RESID 44 (Q): N 119.240 119.240 118.014 1.226 RESID 44 (Q): HA 4.116 4.116 4.064 0.052 RESID 44 (Q): C 179.012 179.012 179.014 -0.002 RESID 44 (Q): CA 59.149 59.149 58.847 0.302 RESID 44 (Q): CB 28.854 28.854 28.420 0.434 RESID 44 (Q): H 8.372 8.372 7.844 0.528 RESID 45 (H): N 121.705 121.705 120.332 1.373 RESID 45 (H): HA 4.280 4.280 4.415 -0.135 RESID 45 (H): C 176.395 176.395 177.741 -1.346 RESID 45 (H): CA 60.359 60.359 60.200 0.159 RESID 45 (H): CB 32.325 32.325 30.154 2.171 RESID 45 (H): H 9.472 9.472 8.334 1.138 RESID 46 (Y): N 119.039 119.039 121.090 -2.051 RESID 46 (Y): HA 3.849 3.849 4.242 -0.393 RESID 46 (Y): C 176.664 176.664 177.898 -1.234 RESID 46 (Y): CA 62.251 62.251 61.799 0.452 RESID 46 (Y): CB 37.672 37.672 38.520 -0.848 RESID 46 (Y): H 8.253 8.253 8.503 -0.250 RESID 47 (Q): N 116.407 116.407 117.994 -1.587 RESID 47 (Q): HA 3.784 3.784 3.868 -0.084 RESID 47 (Q): C 179.048 179.048 178.374 0.674 RESID 47 (Q): CA 58.949 58.949 59.248 -0.299 RESID 47 (Q): CB 28.181 28.181 28.076 0.105 RESID 47 (Q): H 7.814 7.814 8.640 -0.826 RESID 48 (Q): N 119.803 119.803 120.383 -0.580 RESID 48 (Q): HA 3.977 3.977 4.016 -0.039 RESID 48 (Q): C 177.741 177.741 178.339 -0.598 RESID 48 (Q): CA 58.314 58.314 58.963 -0.649 RESID 48 (Q): CB 28.328 28.328 28.547 -0.219 RESID 48 (Q): H 8.645 8.645 8.020 0.625 RESID 49 (Y): N 121.342 121.342 120.648 0.694 RESID 49 (Y): HA 3.640 3.640 4.120 -0.480 RESID 49 (Y): C 176.021 176.021 177.594 -1.573 RESID 49 (Y): CA 62.109 62.109 61.726 0.383 RESID 49 (Y): CB 38.907 38.907 38.326 0.581 RESID 49 (Y): H 9.105 9.105 7.947 1.158 RESID 50 (M): N 115.522 115.522 118.422 -2.900 RESID 50 (M): HA 4.040 4.040 3.833 0.207 RESID 50 (M): C 179.841 179.841 178.110 1.731 RESID 50 (M): CA 56.623 56.623 58.406 -1.782 RESID 50 (M): CB 30.099 30.099 32.407 -2.308 RESID 50 (M): H 8.060 8.060 8.441 -0.381 RESID 51 (Q): N 118.942 118.942 118.831 0.111 RESID 51 (Q): HA 4.065 4.065 3.941 0.124 RESID 51 (Q): C 178.707 178.707 178.309 0.398 RESID 51 (Q): CA 58.941 58.941 59.260 -0.319 RESID 51 (Q): CB 28.489 28.489 28.588 -0.099 RESID 51 (Q): H 7.830 7.830 8.420 -0.590 RESID 52 (Q): N 119.210 119.210 119.937 -0.727 RESID 52 (Q): HA 4.057 4.057 4.060 -0.003 RESID 52 (Q): C 178.738 178.738 178.466 0.272 RESID 52 (Q): CA 58.749 58.749 58.907 -0.158 RESID 52 (Q): CB 28.403 28.403 28.688 -0.285 RESID 52 (Q): H 8.187 8.187 7.835 0.352 RESID 53 (L): N 121.233 121.233 120.101 1.132 RESID 53 (L): HA 3.841 3.841 3.812 0.029 RESID 53 (L): C 179.191 179.191 178.755 0.436 RESID 53 (L): CA 57.745 57.745 57.584 0.161 RESID 53 (L): CB 41.866 41.866 41.560 0.306 RESID 53 (L): H 8.441 8.441 7.898 0.543 RESID 54 (Y): N 118.505 118.505 119.648 -1.143 RESID 54 (Y): HA 4.318 4.318 3.966 0.352 RESID 54 (Y): C 177.535 177.535 177.216 0.319 RESID 54 (Y): CA 60.477 60.477 62.096 -1.619 RESID 54 (Y): CB 37.786 37.786 37.910 -0.124 RESID 54 (Y): H 7.819 7.819 8.369 -0.550 RESID 55 (Q): N 117.299 117.299 117.969 -0.670 RESID 55 (Q): HA 3.899 3.899 3.518 0.381 RESID 55 (Q): C 179.041 179.041 178.213 0.828 RESID 55 (Q): CA 58.709 58.709 58.527 0.182 RESID 55 (Q): CB 28.215 28.215 28.479 -0.264 RESID 55 (Q): H 7.735 7.735 7.500 0.235 RESID 56 (V): N 120.879 120.879 120.944 -0.065 RESID 56 (V): HA 3.792 3.792 3.480 0.312 RESID 56 (V): C 178.262 178.262 177.937 0.325 RESID 56 (V): CA 65.942 65.942 66.568 -0.626 RESID 56 (V): CB 31.879 31.879 31.232 0.647 RESID 56 (V): H 8.014 8.014 8.055 -0.041 RESID 57 (Q): N 120.513 120.513 119.220 1.293 RESID 57 (Q): HA 4.060 4.060 3.949 0.111 RESID 57 (Q): C 178.772 178.772 178.794 -0.022 RESID 57 (Q): CA 58.616 58.616 59.484 -0.868 RESID 57 (Q): CB 27.985 27.985 28.597 -0.612 RESID 57 (Q): H 8.103 8.103 8.103 0.000 RESID 58 (L): N 121.244 121.244 119.067 2.177 RESID 58 (L): HA 4.005 4.005 3.979 0.026 RESID 58 (L): C 179.134 179.134 178.767 0.367 RESID 58 (L): CA 57.506 57.506 57.226 0.280 RESID 58 (L): CB 41.803 41.803 41.295 0.508 RESID 58 (L): H 8.176 8.176 7.606 0.570 RESID 59 (A): N 121.608 121.608 122.359 -0.751 RESID 59 (A): HA 4.165 4.165 3.882 0.283 RESID 59 (A): C 180.497 180.497 179.815 0.682 RESID 59 (A): CA 54.582 54.582 55.288 -0.706 RESID 59 (A): CB 18.053 18.053 17.963 0.090 RESID 59 (A): H 7.833 7.833 8.154 -0.321 RESID 60 (Q): N 118.335 118.335 117.628 0.707 RESID 60 (Q): HA 4.148 4.148 3.908 0.240 RESID 60 (Q): C 178.334 178.334 178.818 -0.484 RESID 60 (Q): CA 57.977 57.977 59.284 -1.307 RESID 60 (Q): CB 28.435 28.435 28.522 -0.087 RESID 60 (Q): H 8.081 8.081 8.030 0.051 RESID 61 (Q): N 120.206 120.206 118.998 1.208 RESID 61 (Q): HA 4.162 4.162 3.963 0.199 RESID 61 (Q): C 178.002 178.002 178.408 -0.406 RESID 61 (Q): CA 57.905 57.905 59.103 -1.198 RESID 61 (Q): CB 28.579 28.579 28.680 -0.101 RESID 61 (Q): H 8.111 8.111 7.983 0.128 RESID 62 (Q): N 118.980 118.980 118.551 0.429 RESID 62 (Q): HA 4.129 4.129 4.092 0.037 RESID 62 (Q): C 177.624 177.624 178.278 -0.654 RESID 62 (Q): CA 57.636 57.636 58.477 -0.841 RESID 62 (Q): CB 28.636 28.636 28.165 0.471 RESID 62 (Q): H 8.203 8.203 8.399 -0.196 RESID 63 (A): N 122.712 122.712 123.052 -0.340 RESID 63 (A): HA 4.206 4.206 4.033 0.173 RESID 63 (A): C 178.922 178.922 178.898 0.024 RESID 63 (A): CA 53.896 53.896 54.453 -0.557 RESID 63 (A): CB 18.459 18.459 18.470 -0.011 RESID 63 (A): H 8.004 8.004 8.193 -0.189 RESID 64 (A): N 120.813 120.813 120.340 0.473 RESID 64 (A): HA 4.232 4.232 4.185 0.047 RESID 64 (A): C 178.732 178.732 178.949 -0.217 RESID 64 (A): CA 53.516 53.516 53.781 -0.265 RESID 64 (A): CB 18.630 18.630 19.316 -0.686 RESID 64 (A): H 7.837 7.837 7.601 0.236 RESID 65 (L): N 119.196 119.196 117.623 1.573 RESID 65 (L): HA 4.257 4.257 4.203 0.054 RESID 65 (L): C 178.038 178.038 177.080 0.958 RESID 65 (L): CA 55.822 55.822 55.392 0.430 RESID 65 (L): CB 42.264 42.264 42.701 -0.437 RESID 65 (L): H 7.765 7.765 7.793 -0.028 RESID 66 (Q): N 119.365 119.365 115.722 3.643 RESID 66 (Q): HA 4.275 4.275 3.947 0.328 RESID 66 (Q): C 176.120 176.120 176.403 -0.283 RESID 66 (Q): CA 56.067 56.067 56.499 -0.432 RESID 66 (Q): CB 29.132 29.132 26.126 3.006 RESID 66 (Q): H 7.967 7.967 8.028 -0.061 RESID 67 (K): N 121.521 121.521 120.297 1.224 RESID 67 (K): HA 4.309 4.309 4.234 0.075 RESID 67 (K): C 176.437 176.437 176.169 0.268 RESID 67 (K): CA 56.389 56.389 55.229 1.160 RESID 67 (K): CB 33.041 33.041 29.936 3.105 RESID 67 (K): H 8.053 8.053 8.449 -0.396 RESID 68 (Q): N 121.970 121.970 118.483 3.487 RESID 68 (Q): HA 4.339 4.339 3.928 0.411 RESID 68 (Q): C 175.120 175.120 175.344 -0.224 RESID 68 (Q): CA 56.000 56.000 56.309 -0.309 RESID 68 (Q): CB 29.498 29.498 27.042 2.456 RESID 68 (Q): H 8.314 8.314 8.049 0.265 N HA C CA CB H RESID 3 (Q): 1.852 -0.317 0.630 1.924 0.310 0.106 RESID 4 (K): 1.103 -0.158 -0.987 0.785 0.358 0.209 RESID 5 (Q): -1.394 -0.087 0.405 0.671 -0.090 -0.238 RESID 6 (Q): 0.333 0.019 0.606 0.376 0.341 0.125 RESID 7 (I): 1.207 -0.164 -0.163 0.204 0.482 0.828 RESID 8 (M): -1.160 -0.025 -0.829 0.553 0.659 1.160 RESID 9 (A): -2.586 0.074 1.267 0.216 0.050 -0.176 RESID 10 (A): -0.940 0.192 1.578 0.250 0.865 -0.152 RESID 11 (L): 2.320 -0.051 -0.076 0.445 -1.629 0.923 RESID 12 (N): -1.103 -0.021 1.315 -1.338 -0.964 0.348 RESID 13 (S): -0.099 0.112 -0.141 -0.273 0.049 -0.347 RESID 14 (Q): 0.455 0.018 0.709 -0.298 -0.331 -0.021 RESID 15 (T): -1.373 -0.396 0.297 0.327 0.946 0.081 RESID 16 (A): -1.857 0.115 0.790 0.615 0.507 -0.338 RESID 17 (V): -1.639 -0.219 1.211 2.287 0.267 0.068 RESID 18 (Q): -1.099 0.110 1.869 0.498 0.882 0.248 RESID 19 (F): 0.102 0.415 -0.111 -1.903 -2.539 0.603 RESID 20 (Q): -0.459 0.187 0.681 -0.310 -0.628 0.301 RESID 21 (Q): 0.293 0.047 0.192 0.372 -0.575 0.424 RESID 22 (Y): -1.539 0.178 0.771 0.689 0.195 0.193 RESID 23 (A): 0.126 0.106 0.236 0.790 0.414 -0.107 RESID 24 (A): -0.307 -0.230 0.271 0.182 -0.602 0.228 RESID 25 (Q): -0.152 -0.115 0.967 -0.262 -0.013 -0.168 RESID 26 (Q): 0.178 -0.310 -0.064 0.330 -1.358 0.144 RESID 27 (Y): -4.386 0.124 -0.970 1.033 1.909 -0.541 RESID 28 (P): ----- -0.059 1.416 0.450 -1.318 ----- RESID 29 (G): -2.238 ----- -1.425 0.575 ----- 0.092 RESID 30 (N): -3.148 -0.015 -0.607 -0.419 0.573 -0.451 RESID 31 (Y): -1.539 -0.211 0.887 -0.551 -0.492 0.510 RESID 32 (E): 1.680 0.303 0.809 0.849 1.089 -0.019 RESID 33 (Q): -1.743 -0.246 0.314 -0.629 0.068 -0.239 RESID 34 (Q): -1.845 -0.295 -1.044 0.649 -0.993 -0.481 RESID 35 (Q): -3.174 -0.269 0.142 0.405 -0.012 0.287 RESID 36 (I): -0.113 -0.112 0.076 0.126 0.627 -0.147 RESID 37 (L): -0.525 0.239 0.149 -0.270 -0.230 -0.434 RESID 38 (I): 0.164 -0.024 -0.257 1.452 0.797 0.931 RESID 39 (R): -1.949 0.160 1.017 -0.377 -0.184 -0.374 RESID 40 (Q): 0.770 0.046 1.264 0.453 -0.204 0.341 RESID 41 (L): 1.480 -0.018 0.028 0.481 -1.006 0.647 RESID 42 (Q): 1.093 0.444 1.630 -0.296 -0.662 0.150 RESID 43 (E): 1.337 0.172 0.620 0.131 -0.216 0.460 RESID 44 (Q): 1.226 0.052 -0.002 0.302 0.434 0.528 RESID 45 (H): 1.373 -0.135 -1.346 0.159 2.171 1.138 RESID 46 (Y): -2.051 -0.393 -1.234 0.452 -0.848 -0.250 RESID 47 (Q): -1.587 -0.084 0.674 -0.299 0.105 -0.826 RESID 48 (Q): -0.580 -0.039 -0.598 -0.649 -0.219 0.625 RESID 49 (Y): 0.694 -0.480 -1.573 0.383 0.581 1.158 RESID 50 (M): -2.900 0.207 1.731 -1.782 -2.308 -0.381 RESID 51 (Q): 0.111 0.124 0.398 -0.319 -0.099 -0.590 RESID 52 (Q): -0.727 -0.003 0.272 -0.158 -0.285 0.352 RESID 53 (L): 1.132 0.029 0.436 0.161 0.306 0.543 RESID 54 (Y): -1.143 0.352 0.319 -1.619 -0.124 -0.550 RESID 55 (Q): -0.670 0.381 0.828 0.182 -0.264 0.235 RESID 56 (V): -0.065 0.312 0.325 -0.626 0.647 -0.041 RESID 57 (Q): 1.293 0.111 -0.022 -0.868 -0.612 0.000 RESID 58 (L): 2.177 0.026 0.367 0.280 0.508 0.570 RESID 59 (A): -0.751 0.283 0.682 -0.706 0.090 -0.321 RESID 60 (Q): 0.707 0.240 -0.484 -1.307 -0.087 0.051 RESID 61 (Q): 1.208 0.199 -0.406 -1.198 -0.101 0.128 RESID 62 (Q): 0.429 0.037 -0.654 -0.841 0.471 -0.196 RESID 63 (A): -0.340 0.173 0.024 -0.557 -0.011 -0.189 RESID 64 (A): 0.473 0.047 -0.217 -0.265 -0.686 0.236 RESID 65 (L): 1.573 0.054 0.958 0.430 -0.437 -0.028 RESID 66 (Q): 3.643 0.328 -0.283 -0.432 3.006 -0.061 RESID 67 (K): 1.224 0.075 0.268 1.160 3.105 -0.396 RESID 68 (Q): 3.487 0.411 -0.224 -0.309 2.456 0.265 DATA CS_STAT_INFO N RMS: 1.586 ppm Count: 65 Average Difference: 0.184 +/- 1.588 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 68 Average Difference: -0.036 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.813 ppm Count: 67 Average Difference: -0.240 +/- 0.782 ppm DATA CS_STAT_INFO CA RMS: 0.776 ppm Count: 67 Average Difference: -0.049 +/- 0.780 ppm DATA CS_STAT_INFO CB RMS: 1.002 ppm Count: 66 Average Difference: -0.073 +/- 1.007 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 65 Average Difference: -0.110 +/- 0.446 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.448 -0.001 RESID 2 (Q): C 176.144 176.144 175.662 0.482 RESID 2 (Q): CA 56.209 56.209 55.748 0.461 RESID 2 (Q): CB 29.459 29.459 27.951 1.508 RESID 3 (Q): N 122.052 122.052 121.919 0.133 RESID 3 (Q): HA 4.323 4.323 4.600 -0.277 RESID 3 (Q): C 176.988 176.988 176.379 0.609 RESID 3 (Q): CA 57.403 57.403 55.463 1.940 RESID 3 (Q): CB 29.239 29.239 28.660 0.579 RESID 3 (Q): H 8.780 8.780 8.434 0.346 RESID 4 (K): N 121.855 121.855 120.795 1.060 RESID 4 (K): HA 4.004 4.004 4.090 -0.086 RESID 4 (K): C 177.638 177.638 178.633 -0.995 RESID 4 (K): CA 60.239 60.239 60.427 -0.188 RESID 4 (K): CB 32.699 32.699 32.313 0.386 RESID 4 (K): H 8.528 8.528 8.295 0.233 RESID 5 (Q): N 116.397 116.397 116.901 -0.504 RESID 5 (Q): HA 3.941 3.941 4.037 -0.096 RESID 5 (Q): C 178.761 178.761 178.375 0.386 RESID 5 (Q): CA 59.349 59.349 58.384 0.965 RESID 5 (Q): CB 27.950 27.950 28.221 -0.271 RESID 5 (Q): H 8.223 8.223 8.542 -0.319 RESID 6 (Q): N 119.262 119.262 119.630 -0.368 RESID 6 (Q): HA 4.128 4.128 4.070 0.058 RESID 6 (Q): C 179.018 179.018 178.527 0.491 RESID 6 (Q): CA 59.089 59.089 58.857 0.232 RESID 6 (Q): CB 28.710 28.710 28.619 0.091 RESID 6 (Q): H 7.848 7.848 7.605 0.243 RESID 7 (I): N 121.296 121.296 120.485 0.811 RESID 7 (I): HA 3.583 3.583 3.682 -0.099 RESID 7 (I): C 177.833 177.833 177.903 -0.070 RESID 7 (I): CA 65.129 65.129 65.549 -0.420 RESID 7 (I): CB 38.206 38.206 37.899 0.307 RESID 7 (I): H 8.095 8.095 7.508 0.587 RESID 8 (M): N 117.603 117.603 118.121 -0.518 RESID 8 (M): HA 3.985 3.985 3.924 0.061 RESID 8 (M): C 177.355 177.355 178.254 -0.899 RESID 8 (M): CA 59.932 59.932 58.885 1.047 RESID 8 (M): CB 32.721 32.721 31.991 0.730 RESID 8 (M): H 8.672 8.672 7.519 1.153 RESID 9 (A): N 118.774 118.774 122.057 -3.283 RESID 9 (A): HA 4.046 4.046 4.039 0.007 RESID 9 (A): C 180.546 180.546 179.184 1.362 RESID 9 (A): CA 55.385 55.385 54.979 0.406 RESID 9 (A): CB 17.898 17.898 17.888 0.010 RESID 9 (A): H 7.795 7.795 8.027 -0.232 RESID 10 (A): N 120.854 120.854 121.786 -0.932 RESID 10 (A): HA 4.205 4.205 4.038 0.167 RESID 10 (A): C 181.200 181.200 179.608 1.592 RESID 10 (A): CA 55.012 55.012 54.911 0.101 RESID 10 (A): CB 19.261 19.261 18.230 1.031 RESID 10 (A): H 7.438 7.438 7.749 -0.311 RESID 11 (L): N 120.775 120.775 118.801 1.974 RESID 11 (L): HA 3.748 3.748 4.056 -0.308 RESID 11 (L): C 179.041 179.041 179.257 -0.216 RESID 11 (L): CA 58.346 58.346 57.348 0.998 RESID 11 (L): CB 39.977 39.977 41.244 -1.267 RESID 11 (L): H 8.757 8.757 8.136 0.621 RESID 12 (N): N 116.313 116.313 118.317 -2.004 RESID 12 (N): HA 4.564 4.564 4.377 0.187 RESID 12 (N): C 178.900 178.900 177.408 1.492 RESID 12 (N): CA 54.065 54.065 56.616 -2.551 RESID 12 (N): CB 36.993 36.993 38.453 -1.460 RESID 12 (N): H 8.850 8.850 8.147 0.703 RESID 13 (S): N 114.747 114.747 115.809 -1.062 RESID 13 (S): HA 4.370 4.370 4.158 0.212 RESID 13 (S): C 176.515 176.515 177.367 -0.852 RESID 13 (S): CA 61.141 61.141 61.043 0.098 RESID 13 (S): CB 63.044 63.044 63.041 0.003 RESID 13 (S): H 7.672 7.672 7.673 -0.001 RESID 14 (Q): N 119.954 119.954 119.816 0.138 RESID 14 (Q): HA 4.218 4.218 4.084 0.134 RESID 14 (Q): C 178.208 178.208 177.526 0.682 RESID 14 (Q): CA 57.749 57.749 58.283 -0.534 RESID 14 (Q): CB 28.700 28.700 29.209 -0.509 RESID 14 (Q): H 7.573 7.573 7.799 -0.226 RESID 15 (T): N 107.493 107.493 105.925 1.568 RESID 15 (T): HA 3.899 3.899 4.440 -0.541 RESID 15 (T): C 174.683 174.683 174.934 -0.251 RESID 15 (T): CA 61.551 61.551 60.501 1.050 RESID 15 (T): CB 69.226 69.226 69.396 -0.170 RESID 15 (T): H 7.741 7.741 7.561 0.180 RESID 16 (A): N 124.034 124.034 126.669 -2.635 RESID 16 (A): HA 4.135 4.135 3.989 0.146 RESID 16 (A): C 179.899 179.899 178.490 1.409 RESID 16 (A): CA 56.207 56.207 55.718 0.489 RESID 16 (A): CB 18.724 18.724 17.898 0.826 RESID 16 (A): H 6.873 6.873 7.668 -0.795 RESID 17 (V): N 117.150 117.150 119.114 -1.964 RESID 17 (V): HA 3.714 3.714 3.783 -0.069 RESID 17 (V): C 178.537 178.537 177.309 1.228 RESID 17 (V): CA 66.508 66.508 64.637 1.871 RESID 17 (V): CB 31.693 31.693 30.929 0.764 RESID 17 (V): H 8.162 8.162 8.434 -0.272 RESID 18 (Q): N 119.489 119.489 120.787 -1.298 RESID 18 (Q): HA 4.057 4.057 4.078 -0.021 RESID 18 (Q): C 180.429 180.429 178.537 1.892 RESID 18 (Q): CA 59.699 59.699 59.426 0.273 RESID 18 (Q): CB 29.186 29.186 28.527 0.659 RESID 18 (Q): H 8.451 8.451 8.131 0.320 RESID 19 (F): N 117.940 117.940 116.920 1.020 RESID 19 (F): HA 4.830 4.830 4.661 0.169 RESID 19 (F): C 177.858 177.858 178.034 -0.176 RESID 19 (F): CA 57.029 57.029 57.379 -0.350 RESID 19 (F): CB 35.905 35.905 38.398 -2.493 RESID 19 (F): H 8.924 8.924 8.678 0.246 RESID 20 (Q): N 120.297 120.297 120.920 -0.623 RESID 20 (Q): HA 4.106 4.106 4.039 0.067 RESID 20 (Q): C 178.986 178.986 178.357 0.629 RESID 20 (Q): CA 59.563 59.563 59.754 -0.191 RESID 20 (Q): CB 27.895 27.895 28.309 -0.414 RESID 20 (Q): H 8.264 8.264 8.043 0.221 RESID 21 (Q): N 118.595 118.595 118.109 0.486 RESID 21 (Q): HA 4.082 4.082 4.080 0.002 RESID 21 (Q): C 178.806 178.806 178.548 0.258 RESID 21 (Q): CA 59.170 59.170 58.681 0.489 RESID 21 (Q): CB 28.196 28.196 28.475 -0.279 RESID 21 (Q): H 8.527 8.527 8.253 0.274 RESID 22 (Y): N 119.594 119.594 121.593 -1.999 RESID 22 (Y): HA 4.247 4.247 4.174 0.073 RESID 22 (Y): C 177.789 177.789 177.331 0.458 RESID 22 (Y): CA 61.712 61.712 60.892 0.821 RESID 22 (Y): CB 38.724 38.724 38.439 0.285 RESID 22 (Y): H 7.843 7.843 7.570 0.273 RESID 23 (A): N 120.663 120.663 120.904 -0.241 RESID 23 (A): HA 3.857 3.857 3.877 -0.020 RESID 23 (A): C 179.319 179.319 178.745 0.574 RESID 23 (A): CA 55.589 55.589 54.751 0.838 RESID 23 (A): CB 18.482 18.482 18.400 0.082 RESID 23 (A): H 8.612 8.612 8.601 0.011 RESID 24 (A): N 119.002 119.002 119.811 -0.809 RESID 24 (A): HA 3.938 3.938 4.174 -0.236 RESID 24 (A): C 178.987 178.987 178.408 0.579 RESID 24 (A): CA 54.317 54.317 53.971 0.346 RESID 24 (A): CB 17.891 17.891 18.428 -0.537 RESID 24 (A): H 8.168 8.168 7.992 0.176 RESID 25 (Q): N 115.599 115.599 116.029 -0.430 RESID 25 (Q): HA 4.004 4.004 4.047 -0.043 RESID 25 (Q): C 177.818 177.818 177.113 0.705 RESID 25 (Q): CA 57.454 57.454 57.841 -0.387 RESID 25 (Q): CB 28.455 28.455 28.582 -0.127 RESID 25 (Q): H 7.300 7.300 7.520 -0.220 RESID 26 (Q): N 116.989 116.989 116.547 0.442 RESID 26 (Q): HA 3.704 3.704 4.021 -0.317 RESID 26 (Q): C 175.979 175.979 176.038 -0.059 RESID 26 (Q): CA 56.788 56.788 56.666 0.122 RESID 26 (Q): CB 29.080 29.080 31.160 -2.080 RESID 26 (Q): H 7.401 7.401 7.305 0.096 RESID 27 (Y): N 114.712 114.712 118.434 -3.722 RESID 27 (Y): HA 5.078 5.078 4.971 0.107 RESID 27 (Y): C 172.931 172.931 173.624 -0.693 RESID 27 (Y): CA 55.167 55.167 54.398 0.769 RESID 27 (Y): CB 39.660 39.660 38.312 1.348 RESID 27 (Y): H 7.675 7.675 8.290 -0.615 RESID 28 (P): HA 4.362 4.362 4.378 -0.016 RESID 28 (P): C 179.333 179.333 177.881 1.452 RESID 28 (P): CA 64.394 64.394 64.016 0.377 RESID 28 (P): CB 31.254 31.254 32.354 -1.100 RESID 29 (G): N 110.091 110.091 113.116 -3.025 RESID 29 (G): C 173.218 173.218 174.461 -1.243 RESID 29 (G): CA 45.912 45.912 45.240 0.672 RESID 29 (G): H 8.826 8.826 8.719 0.107 RESID 30 (N): N 118.603 118.603 121.552 -2.949 RESID 30 (N): HA 4.999 4.999 5.079 -0.080 RESID 30 (N): C 173.977 173.977 174.687 -0.710 RESID 30 (N): CA 51.185 51.185 51.656 -0.471 RESID 30 (N): CB 38.426 38.426 38.349 0.077 RESID 30 (N): H 7.293 7.293 7.792 -0.499 RESID 31 (Y): N 125.240 125.240 126.184 -0.944 RESID 31 (Y): HA 3.898 3.898 4.113 -0.215 RESID 31 (Y): C 177.343 177.343 176.390 0.953 RESID 31 (Y): CA 61.811 61.811 62.422 -0.611 RESID 31 (Y): CB 38.357 38.357 38.861 -0.504 RESID 31 (Y): H 8.509 8.509 8.183 0.326 RESID 32 (E): N 118.993 118.993 116.814 2.179 RESID 32 (E): HA 3.900 3.900 3.638 0.262 RESID 32 (E): C 179.549 179.549 178.474 1.075 RESID 32 (E): CA 60.112 60.112 59.386 0.726 RESID 32 (E): CB 29.168 29.168 27.987 1.181 RESID 32 (E): H 8.714 8.714 8.714 0.000 RESID 33 (Q): N 117.037 117.037 118.562 -1.525 RESID 33 (Q): HA 3.733 3.733 3.882 -0.149 RESID 33 (Q): C 179.119 179.119 178.640 0.479 RESID 33 (Q): CA 57.702 57.702 58.599 -0.896 RESID 33 (Q): CB 27.626 27.626 27.638 -0.012 RESID 33 (Q): H 7.536 7.536 8.214 -0.678 RESID 34 (Q): N 117.723 117.723 119.364 -1.641 RESID 34 (Q): HA 3.811 3.811 4.139 -0.328 RESID 34 (Q): C 177.634 177.634 178.627 -0.993 RESID 34 (Q): CA 60.165 60.165 59.570 0.595 RESID 34 (Q): CB 27.501 27.501 28.485 -0.984 RESID 34 (Q): H 7.968 7.968 8.475 -0.507 RESID 35 (Q): N 115.293 115.293 118.089 -2.796 RESID 35 (Q): HA 3.791 3.791 4.073 -0.282 RESID 35 (Q): C 178.757 178.757 178.624 0.133 RESID 35 (Q): CA 58.610 58.610 58.076 0.534 RESID 35 (Q): CB 28.205 28.205 28.308 -0.103 RESID 35 (Q): H 7.870 7.870 7.545 0.325 RESID 36 (I): N 120.769 120.769 120.960 -0.191 RESID 36 (I): HA 3.564 3.564 3.663 -0.099 RESID 36 (I): C 178.273 178.273 178.218 0.055 RESID 36 (I): CA 65.236 65.236 65.171 0.065 RESID 36 (I): CB 38.373 38.373 37.729 0.644 RESID 36 (I): H 7.503 7.503 7.708 -0.205 RESID 37 (L): N 121.056 121.056 121.439 -0.383 RESID 37 (L): HA 4.309 4.309 4.111 0.198 RESID 37 (L): C 178.348 178.348 178.284 0.064 RESID 37 (L): CA 57.734 57.734 57.955 -0.221 RESID 37 (L): CB 41.516 41.516 41.859 -0.343 RESID 37 (L): H 7.678 7.678 8.113 -0.434 RESID 38 (I): N 119.334 119.334 119.256 0.078 RESID 38 (I): HA 3.341 3.341 3.546 -0.205 RESID 38 (I): C 177.371 177.371 178.081 -0.710 RESID 38 (I): CA 67.085 67.085 65.731 1.353 RESID 38 (I): CB 38.349 38.349 37.638 0.711 RESID 38 (I): H 8.702 8.702 8.218 0.484 RESID 39 (R): N 117.798 117.798 118.843 -1.045 RESID 39 (R): HA 4.215 4.215 4.039 0.176 RESID 39 (R): C 179.555 179.555 178.959 0.596 RESID 39 (R): CA 59.459 59.459 59.789 -0.330 RESID 39 (R): CB 29.752 29.752 29.839 -0.087 RESID 39 (R): H 7.739 7.739 8.003 -0.264 RESID 40 (Q): N 119.432 119.432 119.686 -0.254 RESID 40 (Q): HA 4.137 4.137 4.085 0.052 RESID 40 (Q): C 179.522 179.522 178.147 1.375 RESID 40 (Q): CA 59.260 59.260 59.102 0.158 RESID 40 (Q): CB 28.358 28.358 28.455 -0.097 RESID 40 (Q): H 7.811 7.811 7.632 0.179 RESID 41 (L): N 121.592 121.592 119.817 1.775 RESID 41 (L): HA 3.687 3.687 3.784 -0.097 RESID 41 (L): C 178.974 178.974 179.385 -0.411 RESID 41 (L): CA 57.963 57.963 57.703 0.260 RESID 41 (L): CB 39.852 39.852 41.203 -1.351 RESID 41 (L): H 8.648 8.648 7.831 0.817 RESID 42 (Q): N 119.054 119.054 117.715 1.339 RESID 42 (Q): HA 4.544 4.544 4.192 0.352 RESID 42 (Q): C 180.176 180.176 178.590 1.586 RESID 42 (Q): CA 59.234 59.234 59.343 -0.109 RESID 42 (Q): CB 27.920 27.920 28.731 -0.811 RESID 42 (Q): H 8.641 8.641 8.394 0.247 RESID 43 (E): N 121.517 121.517 120.156 1.361 RESID 43 (E): HA 4.236 4.236 4.120 0.116 RESID 43 (E): C 179.721 179.721 179.108 0.613 RESID 43 (E): CA 59.667 59.667 59.479 0.188 RESID 43 (E): CB 29.258 29.258 29.463 -0.205 RESID 43 (E): H 8.111 8.111 8.170 -0.059 RESID 44 (Q): N 119.240 119.240 117.714 1.526 RESID 44 (Q): HA 4.116 4.116 4.069 0.047 RESID 44 (Q): C 179.012 179.012 178.775 0.237 RESID 44 (Q): CA 59.149 59.149 58.934 0.215 RESID 44 (Q): CB 28.854 28.854 28.694 0.160 RESID 44 (Q): H 8.372 8.372 8.342 0.030 RESID 45 (H): N 121.705 121.705 118.358 3.347 RESID 45 (H): HA 4.280 4.280 4.563 -0.283 RESID 45 (H): C 176.395 176.395 177.313 -0.918 RESID 45 (H): CA 60.359 60.359 58.276 2.083 RESID 45 (H): CB 32.325 32.325 30.598 1.728 RESID 45 (H): H 9.472 9.472 7.956 1.516 RESID 46 (Y): N 119.039 119.039 122.100 -3.061 RESID 46 (Y): HA 3.849 3.849 4.265 -0.416 RESID 46 (Y): C 176.664 176.664 177.490 -0.826 RESID 46 (Y): CA 62.251 62.251 61.540 0.711 RESID 46 (Y): CB 37.672 37.672 38.294 -0.622 RESID 46 (Y): H 8.253 8.253 8.336 -0.083 RESID 47 (Q): N 116.407 116.407 118.351 -1.944 RESID 47 (Q): HA 3.784 3.784 3.766 0.018 RESID 47 (Q): C 179.048 179.048 178.115 0.933 RESID 47 (Q): CA 58.949 58.949 59.724 -0.775 RESID 47 (Q): CB 28.181 28.181 28.240 -0.059 RESID 47 (Q): H 7.814 7.814 8.419 -0.605 RESID 48 (Q): N 119.803 119.803 119.600 0.203 RESID 48 (Q): HA 3.977 3.977 4.153 -0.176 RESID 48 (Q): C 177.741 177.741 178.272 -0.531 RESID 48 (Q): CA 58.314 58.314 58.536 -0.222 RESID 48 (Q): CB 28.328 28.328 28.550 -0.222 RESID 48 (Q): H 8.645 8.645 7.668 0.977 RESID 49 (Y): N 121.342 121.342 120.800 0.542 RESID 49 (Y): HA 3.640 3.640 4.134 -0.494 RESID 49 (Y): C 176.021 176.021 177.673 -1.652 RESID 49 (Y): CA 62.109 62.109 61.777 0.332 RESID 49 (Y): CB 38.907 38.907 38.355 0.552 RESID 49 (Y): H 9.105 9.105 7.961 1.144 RESID 50 (M): N 115.522 115.522 118.393 -2.871 RESID 50 (M): HA 4.040 4.040 3.893 0.147 RESID 50 (M): C 179.841 179.841 178.246 1.595 RESID 50 (M): CA 56.623 56.623 58.463 -1.840 RESID 50 (M): CB 30.099 30.099 32.322 -2.223 RESID 50 (M): H 8.060 8.060 8.350 -0.290 RESID 51 (Q): N 118.942 118.942 118.424 0.518 RESID 51 (Q): HA 4.065 4.065 3.894 0.171 RESID 51 (Q): C 178.707 178.707 178.494 0.213 RESID 51 (Q): CA 58.941 58.941 59.160 -0.219 RESID 51 (Q): CB 28.489 28.489 28.413 0.076 RESID 51 (Q): H 7.830 7.830 8.165 -0.335 RESID 52 (Q): N 119.210 119.210 120.110 -0.900 RESID 52 (Q): HA 4.057 4.057 4.043 0.014 RESID 52 (Q): C 178.738 178.738 178.435 0.303 RESID 52 (Q): CA 58.749 58.749 58.864 -0.115 RESID 52 (Q): CB 28.403 28.403 28.654 -0.251 RESID 52 (Q): H 8.187 8.187 7.975 0.212 RESID 53 (L): N 121.233 121.233 119.834 1.399 RESID 53 (L): HA 3.841 3.841 3.866 -0.025 RESID 53 (L): C 179.191 179.191 178.733 0.458 RESID 53 (L): CA 57.745 57.745 57.405 0.340 RESID 53 (L): CB 41.866 41.866 41.694 0.172 RESID 53 (L): H 8.441 8.441 7.767 0.674 RESID 54 (Y): N 118.505 118.505 119.734 -1.229 RESID 54 (Y): HA 4.318 4.318 3.974 0.344 RESID 54 (Y): C 177.535 177.535 177.137 0.398 RESID 54 (Y): CA 60.477 60.477 62.070 -1.593 RESID 54 (Y): CB 37.786 37.786 37.927 -0.141 RESID 54 (Y): H 7.819 7.819 8.270 -0.451 RESID 55 (Q): N 117.299 117.299 118.022 -0.723 RESID 55 (Q): HA 3.899 3.899 3.588 0.311 RESID 55 (Q): C 179.041 179.041 178.236 0.805 RESID 55 (Q): CA 58.709 58.709 58.483 0.226 RESID 55 (Q): CB 28.215 28.215 28.509 -0.294 RESID 55 (Q): H 7.735 7.735 7.577 0.158 RESID 56 (V): N 120.879 120.879 121.019 -0.140 RESID 56 (V): HA 3.792 3.792 3.510 0.282 RESID 56 (V): C 178.262 178.262 177.935 0.327 RESID 56 (V): CA 65.942 65.942 66.516 -0.574 RESID 56 (V): CB 31.879 31.879 31.291 0.588 RESID 56 (V): H 8.014 8.014 7.734 0.280 RESID 57 (Q): N 120.513 120.513 119.358 1.155 RESID 57 (Q): HA 4.060 4.060 3.997 0.063 RESID 57 (Q): C 178.772 178.772 178.955 -0.183 RESID 57 (Q): CA 58.616 58.616 59.090 -0.474 RESID 57 (Q): CB 27.985 27.985 28.837 -0.852 RESID 57 (Q): H 8.103 8.103 8.090 0.013 RESID 58 (L): N 121.244 121.244 119.400 1.844 RESID 58 (L): HA 4.005 4.005 3.959 0.046 RESID 58 (L): C 179.134 179.134 178.727 0.407 RESID 58 (L): CA 57.506 57.506 57.294 0.212 RESID 58 (L): CB 41.803 41.803 41.373 0.430 RESID 58 (L): H 8.176 8.176 7.910 0.266 RESID 59 (A): N 121.608 121.608 121.807 -0.199 RESID 59 (A): HA 4.165 4.165 3.852 0.313 RESID 59 (A): C 180.497 180.497 179.856 0.641 RESID 59 (A): CA 54.582 54.582 55.210 -0.628 RESID 59 (A): CB 18.053 18.053 17.949 0.104 RESID 59 (A): H 7.833 7.833 8.058 -0.225 RESID 60 (Q): N 118.335 118.335 117.569 0.766 RESID 60 (Q): HA 4.148 4.148 3.938 0.210 RESID 60 (Q): C 178.334 178.334 178.798 -0.464 RESID 60 (Q): CA 57.977 57.977 58.849 -0.872 RESID 60 (Q): CB 28.435 28.435 28.618 -0.183 RESID 60 (Q): H 8.081 8.081 7.807 0.274 RESID 61 (Q): N 120.206 120.206 119.265 0.941 RESID 61 (Q): HA 4.162 4.162 3.963 0.199 RESID 61 (Q): C 178.002 178.002 178.414 -0.412 RESID 61 (Q): CA 57.905 57.905 59.199 -1.294 RESID 61 (Q): CB 28.579 28.579 28.703 -0.123 RESID 61 (Q): H 8.111 8.111 7.993 0.118 RESID 62 (Q): N 118.980 118.980 118.323 0.657 RESID 62 (Q): HA 4.129 4.129 4.093 0.036 RESID 62 (Q): C 177.624 177.624 178.261 -0.637 RESID 62 (Q): CA 57.636 57.636 58.468 -0.832 RESID 62 (Q): CB 28.636 28.636 28.105 0.531 RESID 62 (Q): H 8.203 8.203 8.488 -0.285 RESID 63 (A): N 122.712 122.712 123.072 -0.360 RESID 63 (A): HA 4.206 4.206 4.082 0.124 RESID 63 (A): C 178.922 178.922 178.833 0.089 RESID 63 (A): CA 53.896 53.896 54.521 -0.625 RESID 63 (A): CB 18.459 18.459 18.105 0.354 RESID 63 (A): H 8.004 8.004 7.795 0.209 RESID 64 (A): N 120.813 120.813 120.522 0.291 RESID 64 (A): HA 4.232 4.232 4.155 0.077 RESID 64 (A): C 178.732 178.732 179.124 -0.392 RESID 64 (A): CA 53.516 53.516 53.839 -0.323 RESID 64 (A): CB 18.630 18.630 19.279 -0.649 RESID 64 (A): H 7.837 7.837 7.543 0.294 RESID 65 (L): N 119.196 119.196 117.734 1.462 RESID 65 (L): HA 4.257 4.257 4.119 0.138 RESID 65 (L): C 178.038 178.038 177.413 0.625 RESID 65 (L): CA 55.822 55.822 55.875 -0.053 RESID 65 (L): CB 42.264 42.264 42.618 -0.354 RESID 65 (L): H 7.765 7.765 8.042 -0.277 RESID 66 (Q): N 119.365 119.365 115.146 4.219 RESID 66 (Q): HA 4.275 4.275 3.937 0.338 RESID 66 (Q): C 176.120 176.120 176.253 -0.133 RESID 66 (Q): CA 56.067 56.067 56.783 -0.716 RESID 66 (Q): CB 29.132 29.132 26.177 2.955 RESID 66 (Q): H 7.967 7.967 7.986 -0.019 RESID 67 (K): N 121.521 121.521 118.831 2.690 RESID 67 (K): HA 4.309 4.309 4.233 0.076 RESID 67 (K): C 176.437 176.437 176.696 -0.259 RESID 67 (K): CA 56.389 56.389 56.040 0.349 RESID 67 (K): CB 33.041 33.041 30.338 2.703 RESID 67 (K): H 8.053 8.053 8.409 -0.356 RESID 68 (Q): N 121.970 121.970 118.645 3.325 RESID 68 (Q): HA 4.339 4.339 4.304 0.035 RESID 68 (Q): C 175.120 175.120 175.458 -0.338 RESID 68 (Q): CA 56.000 56.000 55.109 0.891 RESID 68 (Q): CB 29.498 29.498 27.072 2.426 RESID 68 (Q): H 8.314 8.314 7.997 0.317 N HA C CA CB H RESID 3 (Q): 0.133 -0.277 0.609 1.940 0.579 0.346 RESID 4 (K): 1.060 -0.086 -0.995 -0.188 0.386 0.233 RESID 5 (Q): -0.504 -0.096 0.386 0.965 -0.271 -0.319 RESID 6 (Q): -0.368 0.058 0.491 0.232 0.091 0.243 RESID 7 (I): 0.811 -0.099 -0.070 -0.420 0.307 0.587 RESID 8 (M): -0.518 0.061 -0.899 1.047 0.730 1.153 RESID 9 (A): -3.283 0.007 1.362 0.406 0.010 -0.232 RESID 10 (A): -0.932 0.167 1.592 0.101 1.031 -0.311 RESID 11 (L): 1.974 -0.308 -0.216 0.998 -1.267 0.621 RESID 12 (N): -2.004 0.187 1.492 -2.551 -1.460 0.703 RESID 13 (S): -1.062 0.212 -0.852 0.098 0.003 -0.001 RESID 14 (Q): 0.138 0.134 0.682 -0.534 -0.509 -0.226 RESID 15 (T): 1.568 -0.541 -0.251 1.050 -0.170 0.180 RESID 16 (A): -2.635 0.146 1.409 0.489 0.826 -0.795 RESID 17 (V): -1.964 -0.069 1.228 1.871 0.764 -0.272 RESID 18 (Q): -1.298 -0.021 1.892 0.273 0.659 0.320 RESID 19 (F): 1.020 0.169 -0.176 -0.350 -2.493 0.246 RESID 20 (Q): -0.623 0.067 0.629 -0.191 -0.414 0.221 RESID 21 (Q): 0.486 0.002 0.258 0.489 -0.279 0.274 RESID 22 (Y): -1.999 0.073 0.458 0.821 0.285 0.273 RESID 23 (A): -0.241 -0.020 0.574 0.838 0.082 0.011 RESID 24 (A): -0.809 -0.236 0.579 0.346 -0.537 0.176 RESID 25 (Q): -0.430 -0.043 0.705 -0.387 -0.127 -0.220 RESID 26 (Q): 0.442 -0.317 -0.059 0.122 -2.080 0.096 RESID 27 (Y): -3.722 0.107 -0.693 0.769 1.348 -0.615 RESID 28 (P): ----- -0.016 1.452 0.377 -1.100 ----- RESID 29 (G): -3.025 ----- -1.243 0.672 ----- 0.107 RESID 30 (N): -2.949 -0.080 -0.710 -0.471 0.077 -0.499 RESID 31 (Y): -0.944 -0.215 0.953 -0.611 -0.504 0.326 RESID 32 (E): 2.179 0.262 1.075 0.726 1.181 0.000 RESID 33 (Q): -1.525 -0.149 0.479 -0.896 -0.012 -0.678 RESID 34 (Q): -1.641 -0.328 -0.993 0.595 -0.984 -0.507 RESID 35 (Q): -2.796 -0.282 0.133 0.534 -0.103 0.325 RESID 36 (I): -0.191 -0.099 0.055 0.065 0.644 -0.205 RESID 37 (L): -0.383 0.198 0.064 -0.221 -0.343 -0.434 RESID 38 (I): 0.078 -0.205 -0.710 1.353 0.711 0.484 RESID 39 (R): -1.045 0.176 0.596 -0.330 -0.087 -0.264 RESID 40 (Q): -0.254 0.052 1.375 0.158 -0.097 0.179 RESID 41 (L): 1.775 -0.097 -0.411 0.260 -1.351 0.817 RESID 42 (Q): 1.339 0.352 1.586 -0.109 -0.811 0.247 RESID 43 (E): 1.361 0.116 0.613 0.188 -0.205 -0.059 RESID 44 (Q): 1.526 0.047 0.237 0.215 0.160 0.030 RESID 45 (H): 3.347 -0.283 -0.918 2.083 1.728 1.516 RESID 46 (Y): -3.061 -0.416 -0.826 0.711 -0.622 -0.083 RESID 47 (Q): -1.944 0.018 0.933 -0.775 -0.059 -0.605 RESID 48 (Q): 0.203 -0.176 -0.531 -0.222 -0.222 0.977 RESID 49 (Y): 0.542 -0.494 -1.652 0.332 0.552 1.144 RESID 50 (M): -2.871 0.147 1.595 -1.840 -2.223 -0.290 RESID 51 (Q): 0.518 0.171 0.213 -0.219 0.076 -0.335 RESID 52 (Q): -0.900 0.014 0.303 -0.115 -0.251 0.212 RESID 53 (L): 1.399 -0.025 0.458 0.340 0.172 0.674 RESID 54 (Y): -1.229 0.344 0.398 -1.593 -0.141 -0.451 RESID 55 (Q): -0.723 0.311 0.805 0.226 -0.294 0.158 RESID 56 (V): -0.140 0.282 0.327 -0.574 0.588 0.280 RESID 57 (Q): 1.155 0.063 -0.183 -0.474 -0.852 0.013 RESID 58 (L): 1.844 0.046 0.407 0.212 0.430 0.266 RESID 59 (A): -0.199 0.313 0.641 -0.628 0.104 -0.225 RESID 60 (Q): 0.766 0.210 -0.464 -0.872 -0.183 0.274 RESID 61 (Q): 0.941 0.199 -0.412 -1.294 -0.123 0.118 RESID 62 (Q): 0.657 0.036 -0.637 -0.832 0.531 -0.285 RESID 63 (A): -0.360 0.124 0.089 -0.625 0.354 0.209 RESID 64 (A): 0.291 0.077 -0.392 -0.323 -0.649 0.294 RESID 65 (L): 1.462 0.138 0.625 -0.053 -0.354 -0.277 RESID 66 (Q): 4.219 0.338 -0.133 -0.716 2.955 -0.019 RESID 67 (K): 2.690 0.076 -0.259 0.349 2.703 -0.356 RESID 68 (Q): 3.325 0.035 -0.338 0.891 2.426 0.317 DATA CS_STAT_INFO N RMS: 1.704 ppm Count: 65 Average Difference: 0.143 +/- 1.711 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 68 Average Difference: -0.017 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 67 Average Difference: -0.227 +/- 0.792 ppm DATA CS_STAT_INFO CA RMS: 0.819 ppm Count: 67 Average Difference: -0.077 +/- 0.822 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 66 Average Difference: -0.043 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 65 Average Difference: -0.094 +/- 0.455 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.316 0.131 RESID 2 (Q): C 176.144 176.144 177.424 -1.280 RESID 2 (Q): CA 56.209 56.209 57.478 -1.269 RESID 2 (Q): CB 29.459 29.459 27.910 1.549 RESID 3 (Q): N 122.052 122.052 120.084 1.968 RESID 3 (Q): HA 4.323 4.323 4.033 0.290 RESID 3 (Q): C 176.988 176.988 177.761 -0.773 RESID 3 (Q): CA 57.403 57.403 58.425 -1.022 RESID 3 (Q): CB 29.239 29.239 27.875 1.364 RESID 3 (Q): H 8.780 8.780 8.742 0.038 RESID 4 (K): N 121.855 121.855 121.199 0.656 RESID 4 (K): HA 4.004 4.004 3.971 0.033 RESID 4 (K): C 177.638 177.638 178.418 -0.780 RESID 4 (K): CA 60.239 60.239 59.520 0.719 RESID 4 (K): CB 32.699 32.699 32.239 0.460 RESID 4 (K): H 8.528 8.528 7.648 0.880 RESID 5 (Q): N 116.397 116.397 117.910 -1.513 RESID 5 (Q): HA 3.941 3.941 3.979 -0.038 RESID 5 (Q): C 178.761 178.761 178.522 0.239 RESID 5 (Q): CA 59.349 59.349 58.487 0.862 RESID 5 (Q): CB 27.950 27.950 27.540 0.410 RESID 5 (Q): H 8.223 8.223 8.066 0.157 RESID 6 (Q): N 119.262 119.262 119.345 -0.083 RESID 6 (Q): HA 4.128 4.128 4.066 0.062 RESID 6 (Q): C 179.018 179.018 178.686 0.332 RESID 6 (Q): CA 59.089 59.089 58.801 0.288 RESID 6 (Q): CB 28.710 28.710 28.554 0.156 RESID 6 (Q): H 7.848 7.848 8.153 -0.305 RESID 7 (I): N 121.296 121.296 120.342 0.954 RESID 7 (I): HA 3.583 3.583 3.725 -0.142 RESID 7 (I): C 177.833 177.833 177.908 -0.075 RESID 7 (I): CA 65.129 65.129 64.991 0.138 RESID 7 (I): CB 38.206 38.206 37.920 0.286 RESID 7 (I): H 8.095 8.095 7.357 0.738 RESID 8 (M): N 117.603 117.603 119.036 -1.433 RESID 8 (M): HA 3.985 3.985 4.029 -0.044 RESID 8 (M): C 177.355 177.355 178.544 -1.189 RESID 8 (M): CA 59.932 59.932 59.389 0.543 RESID 8 (M): CB 32.721 32.721 32.246 0.475 RESID 8 (M): H 8.672 8.672 8.230 0.442 RESID 9 (A): N 118.774 118.774 121.567 -2.793 RESID 9 (A): HA 4.046 4.046 4.028 0.018 RESID 9 (A): C 180.546 180.546 179.178 1.368 RESID 9 (A): CA 55.385 55.385 55.092 0.293 RESID 9 (A): CB 17.898 17.898 17.901 -0.003 RESID 9 (A): H 7.795 7.795 8.296 -0.501 RESID 10 (A): N 120.854 120.854 121.850 -0.996 RESID 10 (A): HA 4.205 4.205 4.022 0.183 RESID 10 (A): C 181.200 181.200 179.654 1.546 RESID 10 (A): CA 55.012 55.012 54.964 0.048 RESID 10 (A): CB 19.261 19.261 18.230 1.031 RESID 10 (A): H 7.438 7.438 7.613 -0.175 RESID 11 (L): N 120.775 120.775 117.785 2.990 RESID 11 (L): HA 3.748 3.748 3.791 -0.043 RESID 11 (L): C 179.041 179.041 179.112 -0.071 RESID 11 (L): CA 58.346 58.346 57.717 0.629 RESID 11 (L): CB 39.977 39.977 41.286 -1.309 RESID 11 (L): H 8.757 8.757 8.503 0.254 RESID 12 (N): N 116.313 116.313 118.398 -2.085 RESID 12 (N): HA 4.564 4.564 4.357 0.207 RESID 12 (N): C 178.900 178.900 177.551 1.349 RESID 12 (N): CA 54.065 54.065 56.590 -2.525 RESID 12 (N): CB 36.993 36.993 38.405 -1.412 RESID 12 (N): H 8.850 8.850 8.333 0.517 RESID 13 (S): N 114.747 114.747 115.007 -0.260 RESID 13 (S): HA 4.370 4.370 4.216 0.154 RESID 13 (S): C 176.515 176.515 177.408 -0.893 RESID 13 (S): CA 61.141 61.141 61.201 -0.060 RESID 13 (S): CB 63.044 63.044 62.926 0.118 RESID 13 (S): H 7.672 7.672 7.730 -0.058 RESID 14 (Q): N 119.954 119.954 119.758 0.196 RESID 14 (Q): HA 4.218 4.218 4.094 0.124 RESID 14 (Q): C 178.208 178.208 177.599 0.609 RESID 14 (Q): CA 57.749 57.749 58.113 -0.364 RESID 14 (Q): CB 28.700 28.700 28.956 -0.256 RESID 14 (Q): H 7.573 7.573 7.975 -0.402 RESID 15 (T): N 107.493 107.493 107.950 -0.457 RESID 15 (T): HA 3.899 3.899 4.164 -0.265 RESID 15 (T): C 174.683 174.683 174.738 -0.055 RESID 15 (T): CA 61.551 61.551 60.941 0.610 RESID 15 (T): CB 69.226 69.226 68.455 0.771 RESID 15 (T): H 7.741 7.741 7.761 -0.020 RESID 16 (A): N 124.034 124.034 126.305 -2.271 RESID 16 (A): HA 4.135 4.135 3.918 0.217 RESID 16 (A): C 179.899 179.899 178.523 1.376 RESID 16 (A): CA 56.207 56.207 55.722 0.485 RESID 16 (A): CB 18.724 18.724 17.811 0.914 RESID 16 (A): H 6.873 6.873 7.474 -0.601 RESID 17 (V): N 117.150 117.150 118.803 -1.653 RESID 17 (V): HA 3.714 3.714 3.806 -0.092 RESID 17 (V): C 178.537 178.537 177.322 1.215 RESID 17 (V): CA 66.508 66.508 64.993 1.514 RESID 17 (V): CB 31.693 31.693 31.028 0.665 RESID 17 (V): H 8.162 8.162 8.344 -0.182 RESID 18 (Q): N 119.489 119.489 120.345 -0.856 RESID 18 (Q): HA 4.057 4.057 4.085 -0.028 RESID 18 (Q): C 180.429 180.429 178.748 1.681 RESID 18 (Q): CA 59.699 59.699 59.290 0.409 RESID 18 (Q): CB 29.186 29.186 28.512 0.673 RESID 18 (Q): H 8.451 8.451 8.234 0.217 RESID 19 (F): N 117.940 117.940 117.360 0.580 RESID 19 (F): HA 4.830 4.830 4.629 0.201 RESID 19 (F): C 177.858 177.858 177.865 -0.007 RESID 19 (F): CA 57.029 57.029 57.281 -0.252 RESID 19 (F): CB 35.905 35.905 38.403 -2.498 RESID 19 (F): H 8.924 8.924 8.595 0.329 RESID 20 (Q): N 120.297 120.297 121.378 -1.081 RESID 20 (Q): HA 4.106 4.106 3.937 0.169 RESID 20 (Q): C 178.986 178.986 178.225 0.761 RESID 20 (Q): CA 59.563 59.563 60.029 -0.466 RESID 20 (Q): CB 27.895 27.895 28.723 -0.827 RESID 20 (Q): H 8.264 8.264 7.874 0.390 RESID 21 (Q): N 118.595 118.595 117.403 1.192 RESID 21 (Q): HA 4.082 4.082 4.090 -0.008 RESID 21 (Q): C 178.806 178.806 178.521 0.285 RESID 21 (Q): CA 59.170 59.170 58.285 0.885 RESID 21 (Q): CB 28.196 28.196 28.319 -0.123 RESID 21 (Q): H 8.527 8.527 7.931 0.596 RESID 22 (Y): N 119.594 119.594 121.864 -2.270 RESID 22 (Y): HA 4.247 4.247 4.189 0.058 RESID 22 (Y): C 177.789 177.789 177.205 0.584 RESID 22 (Y): CA 61.712 61.712 60.808 0.904 RESID 22 (Y): CB 38.724 38.724 38.383 0.341 RESID 22 (Y): H 7.843 7.843 7.627 0.216 RESID 23 (A): N 120.663 120.663 120.689 -0.026 RESID 23 (A): HA 3.857 3.857 3.716 0.141 RESID 23 (A): C 179.319 179.319 179.104 0.215 RESID 23 (A): CA 55.589 55.589 54.723 0.866 RESID 23 (A): CB 18.482 18.482 18.036 0.446 RESID 23 (A): H 8.612 8.612 8.381 0.231 RESID 24 (A): N 119.002 119.002 119.440 -0.438 RESID 24 (A): HA 3.938 3.938 4.106 -0.168 RESID 24 (A): C 178.987 178.987 178.836 0.151 RESID 24 (A): CA 54.317 54.317 54.170 0.147 RESID 24 (A): CB 17.891 17.891 18.466 -0.575 RESID 24 (A): H 8.168 8.168 8.091 0.077 RESID 25 (Q): N 115.599 115.599 115.971 -0.372 RESID 25 (Q): HA 4.004 4.004 4.059 -0.055 RESID 25 (Q): C 177.818 177.818 177.236 0.582 RESID 25 (Q): CA 57.454 57.454 57.818 -0.364 RESID 25 (Q): CB 28.455 28.455 28.706 -0.251 RESID 25 (Q): H 7.300 7.300 7.446 -0.146 RESID 26 (Q): N 116.989 116.989 116.760 0.229 RESID 26 (Q): HA 3.704 3.704 4.077 -0.373 RESID 26 (Q): C 175.979 175.979 176.351 -0.372 RESID 26 (Q): CA 56.788 56.788 56.765 0.023 RESID 26 (Q): CB 29.080 29.080 30.640 -1.560 RESID 26 (Q): H 7.401 7.401 7.249 0.152 RESID 27 (Y): N 114.712 114.712 118.334 -3.622 RESID 27 (Y): HA 5.078 5.078 4.981 0.097 RESID 27 (Y): C 172.931 172.931 173.699 -0.768 RESID 27 (Y): CA 55.167 55.167 53.809 1.359 RESID 27 (Y): CB 39.660 39.660 37.768 1.892 RESID 27 (Y): H 7.675 7.675 8.265 -0.590 RESID 28 (P): HA 4.362 4.362 4.411 -0.049 RESID 28 (P): C 179.333 179.333 177.908 1.425 RESID 28 (P): CA 64.394 64.394 64.094 0.300 RESID 28 (P): CB 31.254 31.254 32.447 -1.193 RESID 29 (G): N 110.091 110.091 112.857 -2.766 RESID 29 (G): C 173.218 173.218 174.539 -1.321 RESID 29 (G): CA 45.912 45.912 45.258 0.654 RESID 29 (G): H 8.826 8.826 8.719 0.107 RESID 30 (N): N 118.603 118.603 121.551 -2.948 RESID 30 (N): HA 4.999 4.999 5.023 -0.024 RESID 30 (N): C 173.977 173.977 174.467 -0.490 RESID 30 (N): CA 51.185 51.185 51.847 -0.662 RESID 30 (N): CB 38.426 38.426 37.945 0.481 RESID 30 (N): H 7.293 7.293 7.829 -0.536 RESID 31 (Y): N 125.240 125.240 125.288 -0.048 RESID 31 (Y): HA 3.898 3.898 4.005 -0.107 RESID 31 (Y): C 177.343 177.343 176.762 0.581 RESID 31 (Y): CA 61.811 61.811 63.180 -1.369 RESID 31 (Y): CB 38.357 38.357 39.031 -0.674 RESID 31 (Y): H 8.509 8.509 7.874 0.635 RESID 32 (E): N 118.993 118.993 116.608 2.385 RESID 32 (E): HA 3.900 3.900 3.752 0.148 RESID 32 (E): C 179.549 179.549 178.535 1.014 RESID 32 (E): CA 60.112 60.112 59.502 0.610 RESID 32 (E): CB 29.168 29.168 28.062 1.106 RESID 32 (E): H 8.714 8.714 8.798 -0.084 RESID 33 (Q): N 117.037 117.037 118.610 -1.573 RESID 33 (Q): HA 3.733 3.733 4.107 -0.374 RESID 33 (Q): C 179.119 179.119 178.821 0.298 RESID 33 (Q): CA 57.702 57.702 58.419 -0.716 RESID 33 (Q): CB 27.626 27.626 27.766 -0.140 RESID 33 (Q): H 7.536 7.536 8.321 -0.785 RESID 34 (Q): N 117.723 117.723 119.764 -2.041 RESID 34 (Q): HA 3.811 3.811 4.083 -0.272 RESID 34 (Q): C 177.634 177.634 178.579 -0.945 RESID 34 (Q): CA 60.165 60.165 59.638 0.527 RESID 34 (Q): CB 27.501 27.501 28.463 -0.962 RESID 34 (Q): H 7.968 7.968 8.568 -0.600 RESID 35 (Q): N 115.293 115.293 118.583 -3.290 RESID 35 (Q): HA 3.791 3.791 4.077 -0.286 RESID 35 (Q): C 178.757 178.757 178.630 0.127 RESID 35 (Q): CA 58.610 58.610 58.134 0.476 RESID 35 (Q): CB 28.205 28.205 28.237 -0.032 RESID 35 (Q): H 7.870 7.870 7.600 0.270 RESID 36 (I): N 120.769 120.769 121.041 -0.272 RESID 36 (I): HA 3.564 3.564 3.693 -0.129 RESID 36 (I): C 178.273 178.273 178.194 0.079 RESID 36 (I): CA 65.236 65.236 65.231 0.006 RESID 36 (I): CB 38.373 38.373 37.775 0.598 RESID 36 (I): H 7.503 7.503 7.785 -0.282 RESID 37 (L): N 121.056 121.056 121.752 -0.696 RESID 37 (L): HA 4.309 4.309 4.075 0.234 RESID 37 (L): C 178.348 178.348 178.264 0.084 RESID 37 (L): CA 57.734 57.734 58.125 -0.391 RESID 37 (L): CB 41.516 41.516 41.708 -0.192 RESID 37 (L): H 7.678 7.678 8.346 -0.668 RESID 38 (I): N 119.334 119.334 119.442 -0.108 RESID 38 (I): HA 3.341 3.341 3.627 -0.286 RESID 38 (I): C 177.371 177.371 177.905 -0.534 RESID 38 (I): CA 67.085 67.085 65.708 1.377 RESID 38 (I): CB 38.349 38.349 37.542 0.807 RESID 38 (I): H 8.702 8.702 8.276 0.426 RESID 39 (R): N 117.798 117.798 120.419 -2.621 RESID 39 (R): HA 4.215 4.215 4.172 0.043 RESID 39 (R): C 179.555 179.555 178.799 0.756 RESID 39 (R): CA 59.459 59.459 59.531 -0.072 RESID 39 (R): CB 29.752 29.752 29.811 -0.059 RESID 39 (R): H 7.739 7.739 8.119 -0.380 RESID 40 (Q): N 119.432 119.432 118.565 0.867 RESID 40 (Q): HA 4.137 4.137 4.089 0.048 RESID 40 (Q): C 179.522 179.522 178.702 0.820 RESID 40 (Q): CA 59.260 59.260 59.047 0.213 RESID 40 (Q): CB 28.358 28.358 28.673 -0.315 RESID 40 (Q): H 7.811 7.811 7.726 0.085 RESID 41 (L): N 121.592 121.592 120.289 1.303 RESID 41 (L): HA 3.687 3.687 4.152 -0.465 RESID 41 (L): C 178.974 178.974 179.695 -0.721 RESID 41 (L): CA 57.963 57.963 57.532 0.431 RESID 41 (L): CB 39.852 39.852 41.290 -1.438 RESID 41 (L): H 8.648 8.648 8.457 0.191 RESID 42 (Q): N 119.054 119.054 118.376 0.678 RESID 42 (Q): HA 4.544 4.544 4.271 0.273 RESID 42 (Q): C 180.176 180.176 178.606 1.570 RESID 42 (Q): CA 59.234 59.234 59.551 -0.317 RESID 42 (Q): CB 27.920 27.920 28.674 -0.754 RESID 42 (Q): H 8.641 8.641 8.722 -0.081 RESID 43 (E): N 121.517 121.517 120.784 0.733 RESID 43 (E): HA 4.236 4.236 4.048 0.188 RESID 43 (E): C 179.721 179.721 179.067 0.654 RESID 43 (E): CA 59.667 59.667 59.495 0.173 RESID 43 (E): CB 29.258 29.258 29.520 -0.262 RESID 43 (E): H 8.111 8.111 8.048 0.063 RESID 44 (Q): N 119.240 119.240 118.345 0.895 RESID 44 (Q): HA 4.116 4.116 4.277 -0.161 RESID 44 (Q): C 179.012 179.012 178.690 0.322 RESID 44 (Q): CA 59.149 59.149 58.704 0.445 RESID 44 (Q): CB 28.854 28.854 28.936 -0.083 RESID 44 (Q): H 8.372 8.372 8.213 0.159 RESID 45 (H): N 121.705 121.705 120.293 1.412 RESID 45 (H): HA 4.280 4.280 4.365 -0.085 RESID 45 (H): C 176.395 176.395 177.212 -0.817 RESID 45 (H): CA 60.359 60.359 59.492 0.867 RESID 45 (H): CB 32.325 32.325 30.054 2.271 RESID 45 (H): H 9.472 9.472 8.552 0.920 RESID 46 (Y): N 119.039 119.039 119.926 -0.887 RESID 46 (Y): HA 3.849 3.849 4.199 -0.350 RESID 46 (Y): C 176.664 176.664 177.629 -0.965 RESID 46 (Y): CA 62.251 62.251 62.257 -0.006 RESID 46 (Y): CB 37.672 37.672 38.436 -0.764 RESID 46 (Y): H 8.253 8.253 8.441 -0.188 RESID 47 (Q): N 116.407 116.407 118.060 -1.653 RESID 47 (Q): HA 3.784 3.784 3.886 -0.102 RESID 47 (Q): C 179.048 179.048 178.065 0.983 RESID 47 (Q): CA 58.949 58.949 59.104 -0.155 RESID 47 (Q): CB 28.181 28.181 28.310 -0.129 RESID 47 (Q): H 7.814 7.814 7.874 -0.060 RESID 48 (Q): N 119.803 119.803 120.265 -0.462 RESID 48 (Q): HA 3.977 3.977 3.966 0.011 RESID 48 (Q): C 177.741 177.741 178.180 -0.439 RESID 48 (Q): CA 58.314 58.314 58.869 -0.555 RESID 48 (Q): CB 28.328 28.328 28.612 -0.284 RESID 48 (Q): H 8.645 8.645 7.647 0.998 RESID 49 (Y): N 121.342 121.342 120.945 0.397 RESID 49 (Y): HA 3.640 3.640 4.100 -0.460 RESID 49 (Y): C 176.021 176.021 177.816 -1.795 RESID 49 (Y): CA 62.109 62.109 61.456 0.653 RESID 49 (Y): CB 38.907 38.907 38.178 0.729 RESID 49 (Y): H 9.105 9.105 8.091 1.014 RESID 50 (M): N 115.522 115.522 119.012 -3.490 RESID 50 (M): HA 4.040 4.040 3.850 0.190 RESID 50 (M): C 179.841 179.841 177.806 2.035 RESID 50 (M): CA 56.623 56.623 58.513 -1.890 RESID 50 (M): CB 30.099 30.099 32.331 -2.232 RESID 50 (M): H 8.060 8.060 8.277 -0.217 RESID 51 (Q): N 118.942 118.942 118.688 0.254 RESID 51 (Q): HA 4.065 4.065 3.926 0.139 RESID 51 (Q): C 178.707 178.707 178.296 0.411 RESID 51 (Q): CA 58.941 58.941 59.145 -0.204 RESID 51 (Q): CB 28.489 28.489 28.576 -0.087 RESID 51 (Q): H 7.830 7.830 8.075 -0.245 RESID 52 (Q): N 119.210 119.210 119.948 -0.738 RESID 52 (Q): HA 4.057 4.057 4.026 0.031 RESID 52 (Q): C 178.738 178.738 178.450 0.288 RESID 52 (Q): CA 58.749 58.749 58.898 -0.149 RESID 52 (Q): CB 28.403 28.403 28.553 -0.150 RESID 52 (Q): H 8.187 8.187 7.844 0.343 RESID 53 (L): N 121.233 121.233 119.758 1.475 RESID 53 (L): HA 3.841 3.841 3.833 0.008 RESID 53 (L): C 179.191 179.191 178.743 0.448 RESID 53 (L): CA 57.745 57.745 57.455 0.290 RESID 53 (L): CB 41.866 41.866 41.679 0.187 RESID 53 (L): H 8.441 8.441 7.898 0.543 RESID 54 (Y): N 118.505 118.505 119.561 -1.056 RESID 54 (Y): HA 4.318 4.318 3.993 0.325 RESID 54 (Y): C 177.535 177.535 177.130 0.405 RESID 54 (Y): CA 60.477 60.477 61.961 -1.484 RESID 54 (Y): CB 37.786 37.786 37.938 -0.152 RESID 54 (Y): H 7.819 7.819 8.206 -0.387 RESID 55 (Q): N 117.299 117.299 118.307 -1.008 RESID 55 (Q): HA 3.899 3.899 3.553 0.346 RESID 55 (Q): C 179.041 179.041 178.176 0.865 RESID 55 (Q): CA 58.709 58.709 58.532 0.177 RESID 55 (Q): CB 28.215 28.215 28.511 -0.296 RESID 55 (Q): H 7.735 7.735 7.545 0.190 RESID 56 (V): N 120.879 120.879 120.950 -0.071 RESID 56 (V): HA 3.792 3.792 3.495 0.297 RESID 56 (V): C 178.262 178.262 177.961 0.301 RESID 56 (V): CA 65.942 65.942 66.456 -0.514 RESID 56 (V): CB 31.879 31.879 31.246 0.633 RESID 56 (V): H 8.014 8.014 7.761 0.253 RESID 57 (Q): N 120.513 120.513 119.233 1.280 RESID 57 (Q): HA 4.060 4.060 3.955 0.105 RESID 57 (Q): C 178.772 178.772 178.757 0.015 RESID 57 (Q): CA 58.616 58.616 59.274 -0.658 RESID 57 (Q): CB 27.985 27.985 28.538 -0.553 RESID 57 (Q): H 8.103 8.103 7.952 0.151 RESID 58 (L): N 121.244 121.244 119.614 1.630 RESID 58 (L): HA 4.005 4.005 3.874 0.131 RESID 58 (L): C 179.134 179.134 178.584 0.550 RESID 58 (L): CA 57.506 57.506 57.442 0.064 RESID 58 (L): CB 41.803 41.803 41.260 0.543 RESID 58 (L): H 8.176 8.176 7.898 0.278 RESID 59 (A): N 121.608 121.608 121.608 0.000 RESID 59 (A): HA 4.165 4.165 3.882 0.283 RESID 59 (A): C 180.497 180.497 179.917 0.580 RESID 59 (A): CA 54.582 54.582 54.950 -0.368 RESID 59 (A): CB 18.053 18.053 18.115 -0.062 RESID 59 (A): H 7.833 7.833 7.930 -0.097 RESID 60 (Q): N 118.335 118.335 117.398 0.937 RESID 60 (Q): HA 4.148 4.148 3.986 0.162 RESID 60 (Q): C 178.334 178.334 178.751 -0.417 RESID 60 (Q): CA 57.977 57.977 58.730 -0.752 RESID 60 (Q): CB 28.435 28.435 28.707 -0.272 RESID 60 (Q): H 8.081 8.081 7.784 0.297 RESID 61 (Q): N 120.206 120.206 119.313 0.893 RESID 61 (Q): HA 4.162 4.162 3.959 0.203 RESID 61 (Q): C 178.002 178.002 178.477 -0.475 RESID 61 (Q): CA 57.905 57.905 59.340 -1.435 RESID 61 (Q): CB 28.579 28.579 28.544 0.035 RESID 61 (Q): H 8.111 8.111 8.316 -0.205 RESID 62 (Q): N 118.980 118.980 117.972 1.008 RESID 62 (Q): HA 4.129 4.129 4.070 0.059 RESID 62 (Q): C 177.624 177.624 178.175 -0.551 RESID 62 (Q): CA 57.636 57.636 58.565 -0.929 RESID 62 (Q): CB 28.636 28.636 28.049 0.587 RESID 62 (Q): H 8.203 8.203 8.566 -0.363 RESID 63 (A): N 122.712 122.712 122.871 -0.159 RESID 63 (A): HA 4.206 4.206 4.123 0.083 RESID 63 (A): C 178.922 178.922 179.064 -0.142 RESID 63 (A): CA 53.896 53.896 54.213 -0.317 RESID 63 (A): CB 18.459 18.459 18.183 0.276 RESID 63 (A): H 8.004 8.004 7.544 0.460 RESID 64 (A): N 120.813 120.813 120.972 -0.159 RESID 64 (A): HA 4.232 4.232 4.102 0.130 RESID 64 (A): C 178.732 178.732 179.137 -0.405 RESID 64 (A): CA 53.516 53.516 54.170 -0.654 RESID 64 (A): CB 18.630 18.630 19.165 -0.535 RESID 64 (A): H 7.837 7.837 7.839 -0.002 RESID 65 (L): N 119.196 119.196 117.327 1.869 RESID 65 (L): HA 4.257 4.257 4.187 0.070 RESID 65 (L): C 178.038 178.038 177.284 0.754 RESID 65 (L): CA 55.822 55.822 55.426 0.396 RESID 65 (L): CB 42.264 42.264 42.633 -0.368 RESID 65 (L): H 7.765 7.765 7.932 -0.167 RESID 66 (Q): N 119.365 119.365 115.379 3.986 RESID 66 (Q): HA 4.275 4.275 3.979 0.296 RESID 66 (Q): C 176.120 176.120 175.733 0.387 RESID 66 (Q): CA 56.067 56.067 56.805 -0.738 RESID 66 (Q): CB 29.132 29.132 26.235 2.897 RESID 66 (Q): H 7.967 7.967 7.941 0.026 RESID 67 (K): N 121.521 121.521 113.816 7.705 RESID 67 (K): HA 4.309 4.309 4.227 0.082 RESID 67 (K): C 176.437 176.437 177.273 -0.836 RESID 67 (K): CA 56.389 56.389 56.900 -0.511 RESID 67 (K): CB 33.041 33.041 32.209 0.832 RESID 67 (K): H 8.053 8.053 8.258 -0.205 RESID 68 (Q): N 121.970 121.970 119.022 2.948 RESID 68 (Q): HA 4.339 4.339 4.424 -0.085 RESID 68 (Q): C 175.120 175.120 175.614 -0.494 RESID 68 (Q): CA 56.000 56.000 55.124 0.876 RESID 68 (Q): CB 29.498 29.498 26.355 3.143 RESID 68 (Q): H 8.314 8.314 7.946 0.368 N HA C CA CB H RESID 3 (Q): 1.968 0.290 -0.773 -1.022 1.364 0.038 RESID 4 (K): 0.656 0.033 -0.780 0.719 0.460 0.880 RESID 5 (Q): -1.513 -0.038 0.239 0.862 0.410 0.157 RESID 6 (Q): -0.083 0.062 0.332 0.288 0.156 -0.305 RESID 7 (I): 0.954 -0.142 -0.075 0.138 0.286 0.738 RESID 8 (M): -1.433 -0.044 -1.189 0.543 0.475 0.442 RESID 9 (A): -2.793 0.018 1.368 0.293 -0.003 -0.501 RESID 10 (A): -0.996 0.183 1.546 0.048 1.031 -0.175 RESID 11 (L): 2.990 -0.043 -0.071 0.629 -1.309 0.254 RESID 12 (N): -2.085 0.207 1.349 -2.525 -1.412 0.517 RESID 13 (S): -0.260 0.154 -0.893 -0.060 0.118 -0.058 RESID 14 (Q): 0.196 0.124 0.609 -0.364 -0.256 -0.402 RESID 15 (T): -0.457 -0.265 -0.055 0.610 0.771 -0.020 RESID 16 (A): -2.271 0.217 1.376 0.485 0.914 -0.601 RESID 17 (V): -1.653 -0.092 1.215 1.514 0.665 -0.182 RESID 18 (Q): -0.856 -0.028 1.681 0.409 0.673 0.217 RESID 19 (F): 0.580 0.201 -0.007 -0.252 -2.498 0.329 RESID 20 (Q): -1.081 0.169 0.761 -0.466 -0.827 0.390 RESID 21 (Q): 1.192 -0.008 0.285 0.885 -0.123 0.596 RESID 22 (Y): -2.270 0.058 0.584 0.904 0.341 0.216 RESID 23 (A): -0.026 0.141 0.215 0.866 0.446 0.231 RESID 24 (A): -0.438 -0.168 0.151 0.147 -0.575 0.077 RESID 25 (Q): -0.372 -0.055 0.582 -0.364 -0.251 -0.146 RESID 26 (Q): 0.229 -0.373 -0.372 0.023 -1.560 0.152 RESID 27 (Y): -3.622 0.097 -0.768 1.359 1.892 -0.590 RESID 28 (P): ----- -0.049 1.425 0.300 -1.193 ----- RESID 29 (G): -2.766 ----- -1.321 0.654 ----- 0.107 RESID 30 (N): -2.948 -0.024 -0.490 -0.662 0.481 -0.536 RESID 31 (Y): -0.048 -0.107 0.581 -1.369 -0.674 0.635 RESID 32 (E): 2.385 0.148 1.014 0.610 1.106 -0.084 RESID 33 (Q): -1.573 -0.374 0.298 -0.716 -0.140 -0.785 RESID 34 (Q): -2.041 -0.272 -0.945 0.527 -0.962 -0.600 RESID 35 (Q): -3.290 -0.286 0.127 0.476 -0.032 0.270 RESID 36 (I): -0.272 -0.129 0.079 0.006 0.598 -0.282 RESID 37 (L): -0.696 0.234 0.084 -0.391 -0.192 -0.668 RESID 38 (I): -0.108 -0.286 -0.534 1.377 0.807 0.426 RESID 39 (R): -2.621 0.043 0.756 -0.072 -0.059 -0.380 RESID 40 (Q): 0.867 0.048 0.820 0.213 -0.315 0.085 RESID 41 (L): 1.303 -0.465 -0.721 0.431 -1.438 0.191 RESID 42 (Q): 0.678 0.273 1.570 -0.317 -0.754 -0.081 RESID 43 (E): 0.733 0.188 0.654 0.173 -0.262 0.063 RESID 44 (Q): 0.895 -0.161 0.322 0.445 -0.083 0.159 RESID 45 (H): 1.412 -0.085 -0.817 0.867 2.271 0.920 RESID 46 (Y): -0.887 -0.350 -0.965 -0.006 -0.764 -0.188 RESID 47 (Q): -1.653 -0.102 0.983 -0.155 -0.129 -0.060 RESID 48 (Q): -0.462 0.011 -0.439 -0.555 -0.284 0.998 RESID 49 (Y): 0.397 -0.460 -1.795 0.653 0.729 1.014 RESID 50 (M): -3.490 0.190 2.035 -1.890 -2.232 -0.217 RESID 51 (Q): 0.254 0.139 0.411 -0.204 -0.087 -0.245 RESID 52 (Q): -0.738 0.031 0.288 -0.149 -0.150 0.343 RESID 53 (L): 1.475 0.008 0.448 0.290 0.187 0.543 RESID 54 (Y): -1.056 0.325 0.405 -1.484 -0.152 -0.387 RESID 55 (Q): -1.008 0.346 0.865 0.177 -0.296 0.190 RESID 56 (V): -0.071 0.297 0.301 -0.514 0.633 0.253 RESID 57 (Q): 1.280 0.105 0.015 -0.658 -0.553 0.151 RESID 58 (L): 1.630 0.131 0.550 0.064 0.543 0.278 RESID 59 (A): 0.000 0.283 0.580 -0.368 -0.062 -0.097 RESID 60 (Q): 0.937 0.162 -0.417 -0.752 -0.272 0.297 RESID 61 (Q): 0.893 0.203 -0.475 -1.435 0.035 -0.205 RESID 62 (Q): 1.008 0.059 -0.551 -0.929 0.587 -0.363 RESID 63 (A): -0.159 0.083 -0.142 -0.317 0.276 0.460 RESID 64 (A): -0.159 0.130 -0.405 -0.654 -0.535 -0.002 RESID 65 (L): 1.869 0.070 0.754 0.396 -0.368 -0.167 RESID 66 (Q): 3.986 0.296 0.387 -0.738 2.897 0.026 RESID 67 (K): 7.705 0.082 -0.836 -0.511 0.832 -0.205 RESID 68 (Q): 2.948 -0.085 -0.494 0.876 3.143 0.368 DATA CS_STAT_INFO N RMS: 1.884 ppm Count: 65 Average Difference: 0.105 +/- 1.896 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 68 Average Difference: -0.031 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 67 Average Difference: -0.156 +/- 0.822 ppm DATA CS_STAT_INFO CA RMS: 0.772 ppm Count: 67 Average Difference: 0.029 +/- 0.777 ppm DATA CS_STAT_INFO CB RMS: 1.003 ppm Count: 66 Average Difference: -0.089 +/- 1.006 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 65 Average Difference: -0.069 +/- 0.411 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.307 0.140 RESID 2 (Q): C 176.144 176.144 175.128 1.016 RESID 2 (Q): CA 56.209 56.209 56.236 -0.027 RESID 2 (Q): CB 29.459 29.459 28.711 0.748 RESID 3 (Q): N 122.052 122.052 118.155 3.897 RESID 3 (Q): HA 4.323 4.323 4.571 -0.248 RESID 3 (Q): C 176.988 176.988 175.957 1.031 RESID 3 (Q): CA 57.403 57.403 55.752 1.651 RESID 3 (Q): CB 29.239 29.239 28.667 0.572 RESID 3 (Q): H 8.780 8.780 8.751 0.029 RESID 4 (K): N 121.855 121.855 120.669 1.186 RESID 4 (K): HA 4.004 4.004 4.123 -0.119 RESID 4 (K): C 177.638 177.638 178.650 -1.012 RESID 4 (K): CA 60.239 60.239 60.223 0.016 RESID 4 (K): CB 32.699 32.699 32.288 0.411 RESID 4 (K): H 8.528 8.528 8.306 0.222 RESID 5 (Q): N 116.397 116.397 116.996 -0.599 RESID 5 (Q): HA 3.941 3.941 4.075 -0.134 RESID 5 (Q): C 178.761 178.761 177.853 0.908 RESID 5 (Q): CA 59.349 59.349 58.250 1.099 RESID 5 (Q): CB 27.950 27.950 27.608 0.342 RESID 5 (Q): H 8.223 8.223 8.550 -0.327 RESID 6 (Q): N 119.262 119.262 119.724 -0.462 RESID 6 (Q): HA 4.128 4.128 4.122 0.006 RESID 6 (Q): C 179.018 179.018 178.677 0.341 RESID 6 (Q): CA 59.089 59.089 58.398 0.691 RESID 6 (Q): CB 28.710 28.710 28.711 -0.001 RESID 6 (Q): H 7.848 7.848 7.613 0.235 RESID 7 (I): N 121.296 121.296 121.083 0.213 RESID 7 (I): HA 3.583 3.583 3.744 -0.161 RESID 7 (I): C 177.833 177.833 177.792 0.041 RESID 7 (I): CA 65.129 65.129 65.731 -0.603 RESID 7 (I): CB 38.206 38.206 37.971 0.235 RESID 7 (I): H 8.095 8.095 7.577 0.518 RESID 8 (M): N 117.603 117.603 118.781 -1.178 RESID 8 (M): HA 3.985 3.985 4.103 -0.118 RESID 8 (M): C 177.355 177.355 178.466 -1.111 RESID 8 (M): CA 59.932 59.932 57.112 2.820 RESID 8 (M): CB 32.721 32.721 31.087 1.634 RESID 8 (M): H 8.672 8.672 7.748 0.924 RESID 9 (A): N 118.774 118.774 122.208 -3.434 RESID 9 (A): HA 4.046 4.046 3.943 0.103 RESID 9 (A): C 180.546 180.546 178.715 1.831 RESID 9 (A): CA 55.385 55.385 55.172 0.213 RESID 9 (A): CB 17.898 17.898 18.115 -0.217 RESID 9 (A): H 7.795 7.795 8.200 -0.405 RESID 10 (A): N 120.854 120.854 121.374 -0.520 RESID 10 (A): HA 4.205 4.205 4.041 0.164 RESID 10 (A): C 181.200 181.200 179.566 1.634 RESID 10 (A): CA 55.012 55.012 54.952 0.060 RESID 10 (A): CB 19.261 19.261 18.211 1.050 RESID 10 (A): H 7.438 7.438 7.646 -0.208 RESID 11 (L): N 120.775 120.775 119.092 1.683 RESID 11 (L): HA 3.748 3.748 3.792 -0.044 RESID 11 (L): C 179.041 179.041 178.961 0.080 RESID 11 (L): CA 58.346 58.346 57.871 0.475 RESID 11 (L): CB 39.977 39.977 41.255 -1.278 RESID 11 (L): H 8.757 8.757 8.316 0.441 RESID 12 (N): N 116.313 116.313 117.816 -1.503 RESID 12 (N): HA 4.564 4.564 4.387 0.177 RESID 12 (N): C 178.900 178.900 177.493 1.407 RESID 12 (N): CA 54.065 54.065 56.549 -2.484 RESID 12 (N): CB 36.993 36.993 38.663 -1.671 RESID 12 (N): H 8.850 8.850 8.652 0.198 RESID 13 (S): N 114.747 114.747 115.513 -0.766 RESID 13 (S): HA 4.370 4.370 4.200 0.170 RESID 13 (S): C 176.515 176.515 176.989 -0.474 RESID 13 (S): CA 61.141 61.141 61.535 -0.394 RESID 13 (S): CB 63.044 63.044 63.111 -0.067 RESID 13 (S): H 7.672 7.672 7.818 -0.146 RESID 14 (Q): N 119.954 119.954 119.041 0.913 RESID 14 (Q): HA 4.218 4.218 4.148 0.070 RESID 14 (Q): C 178.208 178.208 177.014 1.194 RESID 14 (Q): CA 57.749 57.749 58.371 -0.622 RESID 14 (Q): CB 28.700 28.700 28.694 0.006 RESID 14 (Q): H 7.573 7.573 8.165 -0.592 RESID 15 (T): N 107.493 107.493 108.015 -0.522 RESID 15 (T): HA 3.899 3.899 4.290 -0.391 RESID 15 (T): C 174.683 174.683 174.622 0.061 RESID 15 (T): CA 61.551 61.551 61.331 0.220 RESID 15 (T): CB 69.226 69.226 70.025 -0.799 RESID 15 (T): H 7.741 7.741 7.627 0.114 RESID 16 (A): N 124.034 124.034 126.271 -2.237 RESID 16 (A): HA 4.135 4.135 4.024 0.111 RESID 16 (A): C 179.899 179.899 178.945 0.954 RESID 16 (A): CA 56.207 56.207 55.628 0.579 RESID 16 (A): CB 18.724 18.724 18.093 0.631 RESID 16 (A): H 6.873 6.873 7.211 -0.338 RESID 17 (V): N 117.150 117.150 118.138 -0.988 RESID 17 (V): HA 3.714 3.714 3.753 -0.039 RESID 17 (V): C 178.537 178.537 177.390 1.147 RESID 17 (V): CA 66.508 66.508 65.239 1.269 RESID 17 (V): CB 31.693 31.693 31.777 -0.084 RESID 17 (V): H 8.162 8.162 8.480 -0.318 RESID 18 (Q): N 119.489 119.489 119.899 -0.410 RESID 18 (Q): HA 4.057 4.057 4.071 -0.014 RESID 18 (Q): C 180.429 180.429 178.408 2.021 RESID 18 (Q): CA 59.699 59.699 59.084 0.615 RESID 18 (Q): CB 29.186 29.186 28.264 0.922 RESID 18 (Q): H 8.451 8.451 8.071 0.380 RESID 19 (F): N 117.940 117.940 118.583 -0.643 RESID 19 (F): HA 4.830 4.830 4.586 0.244 RESID 19 (F): C 177.858 177.858 177.908 -0.050 RESID 19 (F): CA 57.029 57.029 58.005 -0.976 RESID 19 (F): CB 35.905 35.905 38.540 -2.635 RESID 19 (F): H 8.924 8.924 8.611 0.313 RESID 20 (Q): N 120.297 120.297 121.354 -1.057 RESID 20 (Q): HA 4.106 4.106 3.951 0.155 RESID 20 (Q): C 178.986 178.986 178.133 0.853 RESID 20 (Q): CA 59.563 59.563 59.914 -0.351 RESID 20 (Q): CB 27.895 27.895 28.579 -0.684 RESID 20 (Q): H 8.264 8.264 8.035 0.229 RESID 21 (Q): N 118.595 118.595 117.609 0.986 RESID 21 (Q): HA 4.082 4.082 4.079 0.003 RESID 21 (Q): C 178.806 178.806 178.630 0.176 RESID 21 (Q): CA 59.170 59.170 58.465 0.704 RESID 21 (Q): CB 28.196 28.196 28.410 -0.214 RESID 21 (Q): H 8.527 8.527 7.912 0.615 RESID 22 (Y): N 119.594 119.594 121.377 -1.783 RESID 22 (Y): HA 4.247 4.247 4.117 0.130 RESID 22 (Y): C 177.789 177.789 176.990 0.799 RESID 22 (Y): CA 61.712 61.712 61.070 0.642 RESID 22 (Y): CB 38.724 38.724 38.498 0.226 RESID 22 (Y): H 7.843 7.843 7.593 0.250 RESID 23 (A): N 120.663 120.663 120.868 -0.205 RESID 23 (A): HA 3.857 3.857 3.830 0.027 RESID 23 (A): C 179.319 179.319 179.103 0.216 RESID 23 (A): CA 55.589 55.589 54.809 0.780 RESID 23 (A): CB 18.482 18.482 18.106 0.376 RESID 23 (A): H 8.612 8.612 8.680 -0.068 RESID 24 (A): N 119.002 119.002 119.520 -0.518 RESID 24 (A): HA 3.938 3.938 4.128 -0.190 RESID 24 (A): C 178.987 178.987 178.630 0.357 RESID 24 (A): CA 54.317 54.317 54.122 0.195 RESID 24 (A): CB 17.891 17.891 18.459 -0.568 RESID 24 (A): H 8.168 8.168 8.172 -0.004 RESID 25 (Q): N 115.599 115.599 116.227 -0.628 RESID 25 (Q): HA 4.004 4.004 4.038 -0.034 RESID 25 (Q): C 177.818 177.818 177.481 0.337 RESID 25 (Q): CA 57.454 57.454 58.019 -0.565 RESID 25 (Q): CB 28.455 28.455 28.750 -0.295 RESID 25 (Q): H 7.300 7.300 7.510 -0.210 RESID 26 (Q): N 116.989 116.989 116.900 0.089 RESID 26 (Q): HA 3.704 3.704 3.989 -0.285 RESID 26 (Q): C 175.979 175.979 176.337 -0.358 RESID 26 (Q): CA 56.788 56.788 56.872 -0.084 RESID 26 (Q): CB 29.080 29.080 30.181 -1.101 RESID 26 (Q): H 7.401 7.401 7.292 0.110 RESID 27 (Y): N 114.712 114.712 117.982 -3.270 RESID 27 (Y): HA 5.078 5.078 4.967 0.111 RESID 27 (Y): C 172.931 172.931 173.666 -0.735 RESID 27 (Y): CA 55.167 55.167 54.015 1.152 RESID 27 (Y): CB 39.660 39.660 38.001 1.659 RESID 27 (Y): H 7.675 7.675 8.292 -0.617 RESID 28 (P): HA 4.362 4.362 4.425 -0.063 RESID 28 (P): C 179.333 179.333 177.874 1.459 RESID 28 (P): CA 64.394 64.394 63.999 0.395 RESID 28 (P): CB 31.254 31.254 32.479 -1.225 RESID 29 (G): N 110.091 110.091 113.067 -2.976 RESID 29 (G): C 173.218 173.218 174.631 -1.413 RESID 29 (G): CA 45.912 45.912 45.321 0.591 RESID 29 (G): H 8.826 8.826 8.720 0.106 RESID 30 (N): N 118.603 118.603 121.913 -3.310 RESID 30 (N): HA 4.999 4.999 4.942 0.057 RESID 30 (N): C 173.977 173.977 174.670 -0.693 RESID 30 (N): CA 51.185 51.185 52.147 -0.962 RESID 30 (N): CB 38.426 38.426 38.006 0.420 RESID 30 (N): H 7.293 7.293 7.764 -0.471 RESID 31 (Y): N 125.240 125.240 126.283 -1.043 RESID 31 (Y): HA 3.898 3.898 4.306 -0.408 RESID 31 (Y): C 177.343 177.343 176.626 0.717 RESID 31 (Y): CA 61.811 61.811 62.052 -0.241 RESID 31 (Y): CB 38.357 38.357 38.878 -0.521 RESID 31 (Y): H 8.509 8.509 7.957 0.552 RESID 32 (E): N 118.993 118.993 116.740 2.253 RESID 32 (E): HA 3.900 3.900 3.594 0.306 RESID 32 (E): C 179.549 179.549 178.493 1.056 RESID 32 (E): CA 60.112 60.112 59.423 0.689 RESID 32 (E): CB 29.168 29.168 27.962 1.206 RESID 32 (E): H 8.714 8.714 8.765 -0.051 RESID 33 (Q): N 117.037 117.037 118.604 -1.567 RESID 33 (Q): HA 3.733 3.733 3.998 -0.265 RESID 33 (Q): C 179.119 179.119 178.738 0.381 RESID 33 (Q): CA 57.702 57.702 58.378 -0.676 RESID 33 (Q): CB 27.626 27.626 27.605 0.021 RESID 33 (Q): H 7.536 7.536 8.254 -0.718 RESID 34 (Q): N 117.723 117.723 119.808 -2.085 RESID 34 (Q): HA 3.811 3.811 4.120 -0.309 RESID 34 (Q): C 177.634 177.634 178.634 -1.000 RESID 34 (Q): CA 60.165 60.165 59.675 0.490 RESID 34 (Q): CB 27.501 27.501 28.491 -0.990 RESID 34 (Q): H 7.968 7.968 8.597 -0.629 RESID 35 (Q): N 115.293 115.293 118.549 -3.256 RESID 35 (Q): HA 3.791 3.791 4.078 -0.287 RESID 35 (Q): C 178.757 178.757 178.626 0.131 RESID 35 (Q): CA 58.610 58.610 58.213 0.397 RESID 35 (Q): CB 28.205 28.205 28.231 -0.026 RESID 35 (Q): H 7.870 7.870 7.624 0.246 RESID 36 (I): N 120.769 120.769 121.059 -0.290 RESID 36 (I): HA 3.564 3.564 3.665 -0.101 RESID 36 (I): C 178.273 178.273 178.166 0.107 RESID 36 (I): CA 65.236 65.236 65.212 0.024 RESID 36 (I): CB 38.373 38.373 37.736 0.637 RESID 36 (I): H 7.503 7.503 7.774 -0.271 RESID 37 (L): N 121.056 121.056 121.788 -0.732 RESID 37 (L): HA 4.309 4.309 4.064 0.245 RESID 37 (L): C 178.348 178.348 178.235 0.113 RESID 37 (L): CA 57.734 57.734 58.248 -0.514 RESID 37 (L): CB 41.516 41.516 41.718 -0.202 RESID 37 (L): H 7.678 7.678 8.395 -0.717 RESID 38 (I): N 119.334 119.334 118.955 0.379 RESID 38 (I): HA 3.341 3.341 3.491 -0.150 RESID 38 (I): C 177.371 177.371 177.941 -0.570 RESID 38 (I): CA 67.085 67.085 65.784 1.301 RESID 38 (I): CB 38.349 38.349 37.587 0.762 RESID 38 (I): H 8.702 8.702 8.030 0.672 RESID 39 (R): N 117.798 117.798 120.162 -2.364 RESID 39 (R): HA 4.215 4.215 3.952 0.263 RESID 39 (R): C 179.555 179.555 178.759 0.796 RESID 39 (R): CA 59.459 59.459 59.620 -0.161 RESID 39 (R): CB 29.752 29.752 30.080 -0.328 RESID 39 (R): H 7.739 7.739 8.272 -0.533 RESID 40 (Q): N 119.432 119.432 119.150 0.282 RESID 40 (Q): HA 4.137 4.137 4.147 -0.010 RESID 40 (Q): C 179.522 179.522 178.591 0.931 RESID 40 (Q): CA 59.260 59.260 58.929 0.331 RESID 40 (Q): CB 28.358 28.358 28.550 -0.192 RESID 40 (Q): H 7.811 7.811 7.822 -0.011 RESID 41 (L): N 121.592 121.592 121.135 0.457 RESID 41 (L): HA 3.687 3.687 3.855 -0.168 RESID 41 (L): C 178.974 178.974 179.528 -0.554 RESID 41 (L): CA 57.963 57.963 57.715 0.248 RESID 41 (L): CB 39.852 39.852 41.078 -1.226 RESID 41 (L): H 8.648 8.648 8.600 0.048 RESID 42 (Q): N 119.054 119.054 117.498 1.556 RESID 42 (Q): HA 4.544 4.544 4.135 0.409 RESID 42 (Q): C 180.176 180.176 178.562 1.614 RESID 42 (Q): CA 59.234 59.234 59.314 -0.080 RESID 42 (Q): CB 27.920 27.920 28.607 -0.687 RESID 42 (Q): H 8.641 8.641 8.563 0.078 RESID 43 (E): N 121.517 121.517 121.125 0.392 RESID 43 (E): HA 4.236 4.236 4.057 0.179 RESID 43 (E): C 179.721 179.721 178.961 0.760 RESID 43 (E): CA 59.667 59.667 59.343 0.324 RESID 43 (E): CB 29.258 29.258 29.554 -0.296 RESID 43 (E): H 8.111 8.111 7.724 0.387 RESID 44 (Q): N 119.240 119.240 118.117 1.123 RESID 44 (Q): HA 4.116 4.116 4.055 0.061 RESID 44 (Q): C 179.012 179.012 178.448 0.564 RESID 44 (Q): CA 59.149 59.149 58.721 0.428 RESID 44 (Q): CB 28.854 28.854 28.928 -0.074 RESID 44 (Q): H 8.372 8.372 8.264 0.108 RESID 45 (H): N 121.705 121.705 119.738 1.967 RESID 45 (H): HA 4.280 4.280 4.381 -0.101 RESID 45 (H): C 176.395 176.395 177.273 -0.878 RESID 45 (H): CA 60.359 60.359 59.563 0.796 RESID 45 (H): CB 32.325 32.325 30.403 1.922 RESID 45 (H): H 9.472 9.472 8.363 1.109 RESID 46 (Y): N 119.039 119.039 121.060 -2.021 RESID 46 (Y): HA 3.849 3.849 4.226 -0.377 RESID 46 (Y): C 176.664 176.664 178.009 -1.345 RESID 46 (Y): CA 62.251 62.251 62.407 -0.156 RESID 46 (Y): CB 37.672 37.672 38.340 -0.667 RESID 46 (Y): H 8.253 8.253 8.312 -0.059 RESID 47 (Q): N 116.407 116.407 117.657 -1.250 RESID 47 (Q): HA 3.784 3.784 3.945 -0.161 RESID 47 (Q): C 179.048 179.048 178.369 0.679 RESID 47 (Q): CA 58.949 58.949 59.332 -0.383 RESID 47 (Q): CB 28.181 28.181 28.249 -0.068 RESID 47 (Q): H 7.814 7.814 7.841 -0.027 RESID 48 (Q): N 119.803 119.803 119.604 0.199 RESID 48 (Q): HA 3.977 3.977 4.025 -0.048 RESID 48 (Q): C 177.741 177.741 178.225 -0.484 RESID 48 (Q): CA 58.314 58.314 58.461 -0.147 RESID 48 (Q): CB 28.328 28.328 28.387 -0.059 RESID 48 (Q): H 8.645 8.645 7.555 1.090 RESID 49 (Y): N 121.342 121.342 121.931 -0.589 RESID 49 (Y): HA 3.640 3.640 4.096 -0.456 RESID 49 (Y): C 176.021 176.021 177.908 -1.887 RESID 49 (Y): CA 62.109 62.109 62.147 -0.038 RESID 49 (Y): CB 38.907 38.907 38.376 0.531 RESID 49 (Y): H 9.105 9.105 8.496 0.609 RESID 50 (M): N 115.522 115.522 118.501 -2.979 RESID 50 (M): HA 4.040 4.040 3.868 0.172 RESID 50 (M): C 179.841 179.841 178.074 1.767 RESID 50 (M): CA 56.623 56.623 58.652 -2.029 RESID 50 (M): CB 30.099 30.099 32.418 -2.319 RESID 50 (M): H 8.060 8.060 8.483 -0.423 RESID 51 (Q): N 118.942 118.942 118.805 0.137 RESID 51 (Q): HA 4.065 4.065 3.911 0.154 RESID 51 (Q): C 178.707 178.707 178.383 0.324 RESID 51 (Q): CA 58.941 58.941 59.263 -0.322 RESID 51 (Q): CB 28.489 28.489 28.652 -0.163 RESID 51 (Q): H 7.830 7.830 8.029 -0.199 RESID 52 (Q): N 119.210 119.210 120.019 -0.809 RESID 52 (Q): HA 4.057 4.057 4.070 -0.013 RESID 52 (Q): C 178.738 178.738 178.488 0.250 RESID 52 (Q): CA 58.749 58.749 58.345 0.404 RESID 52 (Q): CB 28.403 28.403 28.330 0.073 RESID 52 (Q): H 8.187 8.187 8.214 -0.027 RESID 53 (L): N 121.233 121.233 120.191 1.042 RESID 53 (L): HA 3.841 3.841 3.846 -0.005 RESID 53 (L): C 179.191 179.191 178.709 0.482 RESID 53 (L): CA 57.745 57.745 57.557 0.188 RESID 53 (L): CB 41.866 41.866 41.608 0.258 RESID 53 (L): H 8.441 8.441 8.150 0.291 RESID 54 (Y): N 118.505 118.505 119.651 -1.146 RESID 54 (Y): HA 4.318 4.318 4.014 0.304 RESID 54 (Y): C 177.535 177.535 177.155 0.380 RESID 54 (Y): CA 60.477 60.477 62.082 -1.605 RESID 54 (Y): CB 37.786 37.786 38.033 -0.247 RESID 54 (Y): H 7.819 7.819 8.215 -0.396 RESID 55 (Q): N 117.299 117.299 118.274 -0.975 RESID 55 (Q): HA 3.899 3.899 3.597 0.302 RESID 55 (Q): C 179.041 179.041 178.194 0.847 RESID 55 (Q): CA 58.709 58.709 58.635 0.074 RESID 55 (Q): CB 28.215 28.215 28.493 -0.278 RESID 55 (Q): H 7.735 7.735 7.577 0.158 RESID 56 (V): N 120.879 120.879 120.951 -0.072 RESID 56 (V): HA 3.792 3.792 3.522 0.270 RESID 56 (V): C 178.262 178.262 177.928 0.334 RESID 56 (V): CA 65.942 65.942 66.513 -0.571 RESID 56 (V): CB 31.879 31.879 31.279 0.600 RESID 56 (V): H 8.014 8.014 8.019 -0.005 RESID 57 (Q): N 120.513 120.513 119.396 1.117 RESID 57 (Q): HA 4.060 4.060 3.962 0.098 RESID 57 (Q): C 178.772 178.772 178.790 -0.018 RESID 57 (Q): CA 58.616 58.616 59.419 -0.803 RESID 57 (Q): CB 27.985 27.985 28.631 -0.646 RESID 57 (Q): H 8.103 8.103 7.945 0.158 RESID 58 (L): N 121.244 121.244 119.595 1.649 RESID 58 (L): HA 4.005 4.005 3.903 0.102 RESID 58 (L): C 179.134 179.134 178.529 0.605 RESID 58 (L): CA 57.506 57.506 57.249 0.257 RESID 58 (L): CB 41.803 41.803 41.289 0.514 RESID 58 (L): H 8.176 8.176 7.862 0.314 RESID 59 (A): N 121.608 121.608 121.965 -0.357 RESID 59 (A): HA 4.165 4.165 3.856 0.309 RESID 59 (A): C 180.497 180.497 179.880 0.617 RESID 59 (A): CA 54.582 54.582 55.241 -0.659 RESID 59 (A): CB 18.053 18.053 17.971 0.082 RESID 59 (A): H 7.833 7.833 8.162 -0.329 RESID 60 (Q): N 118.335 118.335 117.273 1.062 RESID 60 (Q): HA 4.148 4.148 3.974 0.174 RESID 60 (Q): C 178.334 178.334 178.823 -0.489 RESID 60 (Q): CA 57.977 57.977 58.721 -0.744 RESID 60 (Q): CB 28.435 28.435 28.638 -0.203 RESID 60 (Q): H 8.081 8.081 7.755 0.326 RESID 61 (Q): N 120.206 120.206 119.264 0.942 RESID 61 (Q): HA 4.162 4.162 3.993 0.169 RESID 61 (Q): C 178.002 178.002 178.428 -0.426 RESID 61 (Q): CA 57.905 57.905 59.292 -1.387 RESID 61 (Q): CB 28.579 28.579 28.614 -0.035 RESID 61 (Q): H 8.111 8.111 8.110 0.001 RESID 62 (Q): N 118.980 118.980 118.246 0.734 RESID 62 (Q): HA 4.129 4.129 4.101 0.028 RESID 62 (Q): C 177.624 177.624 178.164 -0.540 RESID 62 (Q): CA 57.636 57.636 58.492 -0.856 RESID 62 (Q): CB 28.636 28.636 28.084 0.552 RESID 62 (Q): H 8.203 8.203 8.644 -0.441 RESID 63 (A): N 122.712 122.712 122.780 -0.068 RESID 63 (A): HA 4.206 4.206 4.127 0.079 RESID 63 (A): C 178.922 178.922 178.903 0.019 RESID 63 (A): CA 53.896 53.896 54.265 -0.369 RESID 63 (A): CB 18.459 18.459 18.134 0.326 RESID 63 (A): H 8.004 8.004 7.670 0.334 RESID 64 (A): N 120.813 120.813 121.151 -0.338 RESID 64 (A): HA 4.232 4.232 4.110 0.122 RESID 64 (A): C 178.732 178.732 179.143 -0.411 RESID 64 (A): CA 53.516 53.516 54.043 -0.527 RESID 64 (A): CB 18.630 18.630 19.132 -0.502 RESID 64 (A): H 7.837 7.837 7.714 0.123 RESID 65 (L): N 119.196 119.196 118.063 1.133 RESID 65 (L): HA 4.257 4.257 4.063 0.194 RESID 65 (L): C 178.038 178.038 177.382 0.656 RESID 65 (L): CA 55.822 55.822 55.924 -0.102 RESID 65 (L): CB 42.264 42.264 42.430 -0.166 RESID 65 (L): H 7.765 7.765 8.037 -0.272 RESID 66 (Q): N 119.365 119.365 114.093 5.272 RESID 66 (Q): HA 4.275 4.275 3.908 0.367 RESID 66 (Q): C 176.120 176.120 175.307 0.813 RESID 66 (Q): CA 56.067 56.067 56.729 -0.662 RESID 66 (Q): CB 29.132 29.132 26.034 3.098 RESID 66 (Q): H 7.967 7.967 7.738 0.229 RESID 67 (K): N 121.521 121.521 118.667 2.854 RESID 67 (K): HA 4.309 4.309 4.412 -0.103 RESID 67 (K): C 176.437 176.437 176.607 -0.170 RESID 67 (K): CA 56.389 56.389 55.552 0.837 RESID 67 (K): CB 33.041 33.041 32.654 0.387 RESID 67 (K): H 8.053 8.053 8.350 -0.297 RESID 68 (Q): N 121.970 121.970 119.494 2.476 RESID 68 (Q): HA 4.339 4.339 4.297 0.042 RESID 68 (Q): C 175.120 175.120 175.588 -0.468 RESID 68 (Q): CA 56.000 56.000 55.925 0.075 RESID 68 (Q): CB 29.498 29.498 26.864 2.634 RESID 68 (Q): H 8.314 8.314 8.343 -0.029 N HA C CA CB H RESID 3 (Q): 3.897 -0.248 1.031 1.651 0.572 0.029 RESID 4 (K): 1.186 -0.119 -1.012 0.016 0.411 0.222 RESID 5 (Q): -0.599 -0.134 0.908 1.099 0.342 -0.327 RESID 6 (Q): -0.462 0.006 0.341 0.691 -0.001 0.235 RESID 7 (I): 0.213 -0.161 0.041 -0.603 0.235 0.518 RESID 8 (M): -1.178 -0.118 -1.111 2.820 1.634 0.924 RESID 9 (A): -3.434 0.103 1.831 0.213 -0.217 -0.405 RESID 10 (A): -0.520 0.164 1.634 0.060 1.050 -0.208 RESID 11 (L): 1.683 -0.044 0.080 0.475 -1.278 0.441 RESID 12 (N): -1.503 0.177 1.407 -2.484 -1.671 0.198 RESID 13 (S): -0.766 0.170 -0.474 -0.394 -0.067 -0.146 RESID 14 (Q): 0.913 0.070 1.194 -0.622 0.006 -0.592 RESID 15 (T): -0.522 -0.391 0.061 0.220 -0.799 0.114 RESID 16 (A): -2.237 0.111 0.954 0.579 0.631 -0.338 RESID 17 (V): -0.988 -0.039 1.147 1.269 -0.084 -0.318 RESID 18 (Q): -0.410 -0.014 2.021 0.615 0.922 0.380 RESID 19 (F): -0.643 0.244 -0.050 -0.976 -2.635 0.313 RESID 20 (Q): -1.057 0.155 0.853 -0.351 -0.684 0.229 RESID 21 (Q): 0.986 0.003 0.176 0.704 -0.214 0.615 RESID 22 (Y): -1.783 0.130 0.799 0.642 0.226 0.250 RESID 23 (A): -0.205 0.027 0.216 0.780 0.376 -0.068 RESID 24 (A): -0.518 -0.190 0.357 0.195 -0.568 -0.004 RESID 25 (Q): -0.628 -0.034 0.337 -0.565 -0.295 -0.210 RESID 26 (Q): 0.089 -0.285 -0.358 -0.084 -1.101 0.110 RESID 27 (Y): -3.270 0.111 -0.735 1.152 1.659 -0.617 RESID 28 (P): ----- -0.063 1.459 0.395 -1.225 ----- RESID 29 (G): -2.976 ----- -1.413 0.591 ----- 0.106 RESID 30 (N): -3.310 0.057 -0.693 -0.962 0.420 -0.471 RESID 31 (Y): -1.043 -0.408 0.717 -0.241 -0.521 0.552 RESID 32 (E): 2.253 0.306 1.056 0.689 1.206 -0.051 RESID 33 (Q): -1.567 -0.265 0.381 -0.676 0.021 -0.718 RESID 34 (Q): -2.085 -0.309 -1.000 0.490 -0.990 -0.629 RESID 35 (Q): -3.256 -0.287 0.131 0.397 -0.026 0.246 RESID 36 (I): -0.290 -0.101 0.107 0.024 0.637 -0.271 RESID 37 (L): -0.732 0.245 0.113 -0.514 -0.202 -0.717 RESID 38 (I): 0.379 -0.150 -0.570 1.301 0.762 0.672 RESID 39 (R): -2.364 0.263 0.796 -0.161 -0.328 -0.533 RESID 40 (Q): 0.282 -0.010 0.931 0.331 -0.192 -0.011 RESID 41 (L): 0.457 -0.168 -0.554 0.248 -1.226 0.048 RESID 42 (Q): 1.556 0.409 1.614 -0.080 -0.687 0.078 RESID 43 (E): 0.392 0.179 0.760 0.324 -0.296 0.387 RESID 44 (Q): 1.123 0.061 0.564 0.428 -0.074 0.108 RESID 45 (H): 1.967 -0.101 -0.878 0.796 1.922 1.109 RESID 46 (Y): -2.021 -0.377 -1.345 -0.156 -0.667 -0.059 RESID 47 (Q): -1.250 -0.161 0.679 -0.383 -0.068 -0.027 RESID 48 (Q): 0.199 -0.048 -0.484 -0.147 -0.059 1.090 RESID 49 (Y): -0.589 -0.456 -1.887 -0.038 0.531 0.609 RESID 50 (M): -2.979 0.172 1.767 -2.029 -2.319 -0.423 RESID 51 (Q): 0.137 0.154 0.324 -0.322 -0.163 -0.199 RESID 52 (Q): -0.809 -0.013 0.250 0.404 0.073 -0.027 RESID 53 (L): 1.042 -0.005 0.482 0.188 0.258 0.291 RESID 54 (Y): -1.146 0.304 0.380 -1.605 -0.247 -0.396 RESID 55 (Q): -0.975 0.302 0.847 0.074 -0.278 0.158 RESID 56 (V): -0.072 0.270 0.334 -0.571 0.600 -0.005 RESID 57 (Q): 1.117 0.098 -0.018 -0.803 -0.646 0.158 RESID 58 (L): 1.649 0.102 0.605 0.257 0.514 0.314 RESID 59 (A): -0.357 0.309 0.617 -0.659 0.082 -0.329 RESID 60 (Q): 1.062 0.174 -0.489 -0.744 -0.203 0.326 RESID 61 (Q): 0.942 0.169 -0.426 -1.387 -0.035 0.001 RESID 62 (Q): 0.734 0.028 -0.540 -0.856 0.552 -0.441 RESID 63 (A): -0.068 0.079 0.019 -0.369 0.326 0.334 RESID 64 (A): -0.338 0.122 -0.411 -0.527 -0.502 0.123 RESID 65 (L): 1.133 0.194 0.656 -0.102 -0.166 -0.272 RESID 66 (Q): 5.272 0.367 0.813 -0.662 3.098 0.229 RESID 67 (K): 2.854 -0.103 -0.170 0.837 0.387 -0.297 RESID 68 (Q): 2.476 0.042 -0.468 0.075 2.634 -0.029 DATA CS_STAT_INFO N RMS: 1.698 ppm Count: 65 Average Difference: 0.199 +/- 1.700 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 68 Average Difference: -0.027 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 0.872 ppm Count: 67 Average Difference: -0.264 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.826 ppm Count: 67 Average Difference: -0.014 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 66 Average Difference: -0.032 +/- 0.956 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 65 Average Difference: -0.037 +/- 0.407 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.050 0.397 RESID 2 (Q): C 176.144 176.144 176.017 0.127 RESID 2 (Q): CA 56.209 56.209 57.034 -0.825 RESID 2 (Q): CB 29.459 29.459 27.868 1.591 RESID 3 (Q): N 122.052 122.052 118.445 3.607 RESID 3 (Q): HA 4.323 4.323 4.100 0.223 RESID 3 (Q): C 176.988 176.988 177.440 -0.452 RESID 3 (Q): CA 57.403 57.403 57.563 -0.160 RESID 3 (Q): CB 29.239 29.239 28.392 0.847 RESID 3 (Q): H 8.780 8.780 8.696 0.084 RESID 4 (K): N 121.855 121.855 120.157 1.698 RESID 4 (K): HA 4.004 4.004 4.099 -0.095 RESID 4 (K): C 177.638 177.638 178.930 -1.292 RESID 4 (K): CA 60.239 60.239 59.704 0.535 RESID 4 (K): CB 32.699 32.699 32.120 0.579 RESID 4 (K): H 8.528 8.528 8.419 0.109 RESID 5 (Q): N 116.397 116.397 117.763 -1.366 RESID 5 (Q): HA 3.941 3.941 4.045 -0.104 RESID 5 (Q): C 178.761 178.761 177.944 0.817 RESID 5 (Q): CA 59.349 59.349 58.477 0.872 RESID 5 (Q): CB 27.950 27.950 28.029 -0.079 RESID 5 (Q): H 8.223 8.223 7.921 0.302 RESID 6 (Q): N 119.262 119.262 119.510 -0.248 RESID 6 (Q): HA 4.128 4.128 4.099 0.029 RESID 6 (Q): C 179.018 179.018 178.532 0.486 RESID 6 (Q): CA 59.089 59.089 58.610 0.479 RESID 6 (Q): CB 28.710 28.710 28.498 0.212 RESID 6 (Q): H 7.848 7.848 7.846 0.002 RESID 7 (I): N 121.296 121.296 120.232 1.064 RESID 7 (I): HA 3.583 3.583 3.659 -0.076 RESID 7 (I): C 177.833 177.833 177.763 0.070 RESID 7 (I): CA 65.129 65.129 65.176 -0.047 RESID 7 (I): CB 38.206 38.206 37.581 0.625 RESID 7 (I): H 8.095 8.095 7.392 0.703 RESID 8 (M): N 117.603 117.603 118.886 -1.283 RESID 8 (M): HA 3.985 3.985 4.035 -0.050 RESID 8 (M): C 177.355 177.355 178.533 -1.178 RESID 8 (M): CA 59.932 59.932 57.308 2.624 RESID 8 (M): CB 32.721 32.721 31.076 1.645 RESID 8 (M): H 8.672 8.672 7.467 1.205 RESID 9 (A): N 118.774 118.774 121.169 -2.395 RESID 9 (A): HA 4.046 4.046 4.038 0.008 RESID 9 (A): C 180.546 180.546 179.488 1.058 RESID 9 (A): CA 55.385 55.385 54.925 0.460 RESID 9 (A): CB 17.898 17.898 18.097 -0.199 RESID 9 (A): H 7.795 7.795 7.975 -0.180 RESID 10 (A): N 120.854 120.854 121.633 -0.779 RESID 10 (A): HA 4.205 4.205 4.098 0.107 RESID 10 (A): C 181.200 181.200 179.599 1.601 RESID 10 (A): CA 55.012 55.012 54.816 0.196 RESID 10 (A): CB 19.261 19.261 18.313 0.948 RESID 10 (A): H 7.438 7.438 8.011 -0.573 RESID 11 (L): N 120.775 120.775 118.686 2.089 RESID 11 (L): HA 3.748 3.748 3.857 -0.109 RESID 11 (L): C 179.041 179.041 179.128 -0.087 RESID 11 (L): CA 58.346 58.346 57.959 0.387 RESID 11 (L): CB 39.977 39.977 41.460 -1.483 RESID 11 (L): H 8.757 8.757 8.480 0.277 RESID 12 (N): N 116.313 116.313 117.594 -1.281 RESID 12 (N): HA 4.564 4.564 4.734 -0.170 RESID 12 (N): C 178.900 178.900 176.965 1.935 RESID 12 (N): CA 54.065 54.065 56.312 -2.247 RESID 12 (N): CB 36.993 36.993 38.504 -1.511 RESID 12 (N): H 8.850 8.850 8.074 0.776 RESID 13 (S): N 114.747 114.747 114.130 0.617 RESID 13 (S): HA 4.370 4.370 4.302 0.068 RESID 13 (S): C 176.515 176.515 177.295 -0.780 RESID 13 (S): CA 61.141 61.141 60.757 0.384 RESID 13 (S): CB 63.044 63.044 62.936 0.108 RESID 13 (S): H 7.672 7.672 7.433 0.239 RESID 14 (Q): N 119.954 119.954 120.361 -0.407 RESID 14 (Q): HA 4.218 4.218 4.115 0.103 RESID 14 (Q): C 178.208 178.208 177.511 0.697 RESID 14 (Q): CA 57.749 57.749 58.649 -0.900 RESID 14 (Q): CB 28.700 28.700 29.238 -0.538 RESID 14 (Q): H 7.573 7.573 8.123 -0.550 RESID 15 (T): N 107.493 107.493 108.033 -0.540 RESID 15 (T): HA 3.899 3.899 4.246 -0.347 RESID 15 (T): C 174.683 174.683 174.325 0.358 RESID 15 (T): CA 61.551 61.551 60.635 0.916 RESID 15 (T): CB 69.226 69.226 69.077 0.149 RESID 15 (T): H 7.741 7.741 7.913 -0.172 RESID 16 (A): N 124.034 124.034 126.379 -2.345 RESID 16 (A): HA 4.135 4.135 3.996 0.139 RESID 16 (A): C 179.899 179.899 178.924 0.975 RESID 16 (A): CA 56.207 56.207 55.534 0.673 RESID 16 (A): CB 18.724 18.724 18.006 0.718 RESID 16 (A): H 6.873 6.873 7.137 -0.264 RESID 17 (V): N 117.150 117.150 118.867 -1.717 RESID 17 (V): HA 3.714 3.714 3.736 -0.022 RESID 17 (V): C 178.537 178.537 177.012 1.525 RESID 17 (V): CA 66.508 66.508 64.710 1.798 RESID 17 (V): CB 31.693 31.693 31.332 0.361 RESID 17 (V): H 8.162 8.162 8.270 -0.108 RESID 18 (Q): N 119.489 119.489 120.601 -1.112 RESID 18 (Q): HA 4.057 4.057 3.983 0.074 RESID 18 (Q): C 180.429 180.429 178.288 2.141 RESID 18 (Q): CA 59.699 59.699 59.014 0.685 RESID 18 (Q): CB 29.186 29.186 28.353 0.833 RESID 18 (Q): H 8.451 8.451 8.276 0.175 RESID 19 (F): N 117.940 117.940 117.575 0.365 RESID 19 (F): HA 4.830 4.830 4.582 0.248 RESID 19 (F): C 177.858 177.858 178.021 -0.163 RESID 19 (F): CA 57.029 57.029 58.125 -1.096 RESID 19 (F): CB 35.905 35.905 38.520 -2.615 RESID 19 (F): H 8.924 8.924 8.359 0.565 RESID 20 (Q): N 120.297 120.297 121.174 -0.877 RESID 20 (Q): HA 4.106 4.106 3.944 0.162 RESID 20 (Q): C 178.986 178.986 178.290 0.696 RESID 20 (Q): CA 59.563 59.563 59.899 -0.336 RESID 20 (Q): CB 27.895 27.895 28.587 -0.692 RESID 20 (Q): H 8.264 8.264 8.319 -0.055 RESID 21 (Q): N 118.595 118.595 118.208 0.387 RESID 21 (Q): HA 4.082 4.082 4.045 0.037 RESID 21 (Q): C 178.806 178.806 178.577 0.229 RESID 21 (Q): CA 59.170 59.170 58.845 0.325 RESID 21 (Q): CB 28.196 28.196 28.780 -0.585 RESID 21 (Q): H 8.527 8.527 8.218 0.309 RESID 22 (Y): N 119.594 119.594 121.052 -1.458 RESID 22 (Y): HA 4.247 4.247 4.115 0.132 RESID 22 (Y): C 177.789 177.789 176.860 0.929 RESID 22 (Y): CA 61.712 61.712 60.804 0.908 RESID 22 (Y): CB 38.724 38.724 38.335 0.389 RESID 22 (Y): H 7.843 7.843 7.664 0.179 RESID 23 (A): N 120.663 120.663 121.330 -0.667 RESID 23 (A): HA 3.857 3.857 3.599 0.258 RESID 23 (A): C 179.319 179.319 178.604 0.715 RESID 23 (A): CA 55.589 55.589 54.807 0.782 RESID 23 (A): CB 18.482 18.482 18.189 0.293 RESID 23 (A): H 8.612 8.612 8.660 -0.048 RESID 24 (A): N 119.002 119.002 120.484 -1.482 RESID 24 (A): HA 3.938 3.938 4.124 -0.186 RESID 24 (A): C 178.987 178.987 178.901 0.086 RESID 24 (A): CA 54.317 54.317 54.148 0.169 RESID 24 (A): CB 17.891 17.891 18.502 -0.611 RESID 24 (A): H 8.168 8.168 8.186 -0.018 RESID 25 (Q): N 115.599 115.599 116.926 -1.327 RESID 25 (Q): HA 4.004 4.004 4.045 -0.041 RESID 25 (Q): C 177.818 177.818 178.205 -0.387 RESID 25 (Q): CA 57.454 57.454 58.157 -0.703 RESID 25 (Q): CB 28.455 28.455 28.689 -0.234 RESID 25 (Q): H 7.300 7.300 7.578 -0.278 RESID 26 (Q): N 116.989 116.989 116.806 0.183 RESID 26 (Q): HA 3.704 3.704 3.949 -0.245 RESID 26 (Q): C 175.979 175.979 176.353 -0.374 RESID 26 (Q): CA 56.788 56.788 57.323 -0.535 RESID 26 (Q): CB 29.080 29.080 29.962 -0.882 RESID 26 (Q): H 7.401 7.401 7.253 0.148 RESID 27 (Y): N 114.712 114.712 117.494 -2.782 RESID 27 (Y): HA 5.078 5.078 4.953 0.125 RESID 27 (Y): C 172.931 172.931 173.629 -0.698 RESID 27 (Y): CA 55.167 55.167 53.993 1.174 RESID 27 (Y): CB 39.660 39.660 37.955 1.705 RESID 27 (Y): H 7.675 7.675 8.152 -0.477 RESID 28 (P): HA 4.362 4.362 4.541 -0.179 RESID 28 (P): C 179.333 179.333 178.020 1.313 RESID 28 (P): CA 64.394 64.394 63.950 0.444 RESID 28 (P): CB 31.254 31.254 32.224 -0.970 RESID 29 (G): N 110.091 110.091 112.286 -2.195 RESID 29 (G): C 173.218 173.218 174.515 -1.297 RESID 29 (G): CA 45.912 45.912 45.300 0.612 RESID 29 (G): H 8.826 8.826 8.850 -0.024 RESID 30 (N): N 118.603 118.603 121.717 -3.114 RESID 30 (N): HA 4.999 4.999 5.018 -0.019 RESID 30 (N): C 173.977 173.977 174.523 -0.546 RESID 30 (N): CA 51.185 51.185 51.945 -0.760 RESID 30 (N): CB 38.426 38.426 38.330 0.096 RESID 30 (N): H 7.293 7.293 7.766 -0.473 RESID 31 (Y): N 125.240 125.240 125.969 -0.729 RESID 31 (Y): HA 3.898 3.898 4.287 -0.389 RESID 31 (Y): C 177.343 177.343 176.634 0.709 RESID 31 (Y): CA 61.811 61.811 61.965 -0.154 RESID 31 (Y): CB 38.357 38.357 38.845 -0.488 RESID 31 (Y): H 8.509 8.509 8.105 0.404 RESID 32 (E): N 118.993 118.993 116.804 2.189 RESID 32 (E): HA 3.900 3.900 3.623 0.277 RESID 32 (E): C 179.549 179.549 178.732 0.817 RESID 32 (E): CA 60.112 60.112 59.227 0.884 RESID 32 (E): CB 29.168 29.168 28.193 0.975 RESID 32 (E): H 8.714 8.714 8.752 -0.038 RESID 33 (Q): N 117.037 117.037 118.686 -1.649 RESID 33 (Q): HA 3.733 3.733 3.977 -0.244 RESID 33 (Q): C 179.119 179.119 178.746 0.373 RESID 33 (Q): CA 57.702 57.702 58.141 -0.439 RESID 33 (Q): CB 27.626 27.626 27.605 0.021 RESID 33 (Q): H 7.536 7.536 7.619 -0.083 RESID 34 (Q): N 117.723 117.723 119.724 -2.001 RESID 34 (Q): HA 3.811 3.811 4.099 -0.288 RESID 34 (Q): C 177.634 177.634 178.609 -0.975 RESID 34 (Q): CA 60.165 60.165 59.588 0.577 RESID 34 (Q): CB 27.501 27.501 28.463 -0.962 RESID 34 (Q): H 7.968 7.968 8.494 -0.526 RESID 35 (Q): N 115.293 115.293 118.529 -3.236 RESID 35 (Q): HA 3.791 3.791 4.060 -0.269 RESID 35 (Q): C 178.757 178.757 178.588 0.169 RESID 35 (Q): CA 58.610 58.610 58.203 0.407 RESID 35 (Q): CB 28.205 28.205 28.223 -0.018 RESID 35 (Q): H 7.870 7.870 7.607 0.263 RESID 36 (I): N 120.769 120.769 121.078 -0.309 RESID 36 (I): HA 3.564 3.564 3.653 -0.089 RESID 36 (I): C 178.273 178.273 178.113 0.160 RESID 36 (I): CA 65.236 65.236 65.221 0.015 RESID 36 (I): CB 38.373 38.373 37.739 0.635 RESID 36 (I): H 7.503 7.503 7.669 -0.166 RESID 37 (L): N 121.056 121.056 121.970 -0.914 RESID 37 (L): HA 4.309 4.309 4.160 0.149 RESID 37 (L): C 178.348 178.348 178.667 -0.319 RESID 37 (L): CA 57.734 57.734 57.920 -0.186 RESID 37 (L): CB 41.516 41.516 42.108 -0.592 RESID 37 (L): H 7.678 7.678 8.037 -0.359 RESID 38 (I): N 119.334 119.334 119.023 0.311 RESID 38 (I): HA 3.341 3.341 3.468 -0.127 RESID 38 (I): C 177.371 177.371 178.054 -0.683 RESID 38 (I): CA 67.085 67.085 65.580 1.505 RESID 38 (I): CB 38.349 38.349 37.547 0.802 RESID 38 (I): H 8.702 8.702 8.093 0.609 RESID 39 (R): N 117.798 117.798 118.846 -1.048 RESID 39 (R): HA 4.215 4.215 3.910 0.305 RESID 39 (R): C 179.555 179.555 178.944 0.611 RESID 39 (R): CA 59.459 59.459 60.441 -0.982 RESID 39 (R): CB 29.752 29.752 29.953 -0.201 RESID 39 (R): H 7.739 7.739 8.292 -0.553 RESID 40 (Q): N 119.432 119.432 118.616 0.816 RESID 40 (Q): HA 4.137 4.137 4.122 0.015 RESID 40 (Q): C 179.522 179.522 178.504 1.018 RESID 40 (Q): CA 59.260 59.260 58.541 0.719 RESID 40 (Q): CB 28.358 28.358 28.764 -0.406 RESID 40 (Q): H 7.811 7.811 7.658 0.153 RESID 41 (L): N 121.592 121.592 121.042 0.550 RESID 41 (L): HA 3.687 3.687 3.700 -0.013 RESID 41 (L): C 178.974 178.974 178.945 0.029 RESID 41 (L): CA 57.963 57.963 57.903 0.060 RESID 41 (L): CB 39.852 39.852 40.947 -1.095 RESID 41 (L): H 8.648 8.648 8.167 0.481 RESID 42 (Q): N 119.054 119.054 117.378 1.676 RESID 42 (Q): HA 4.544 4.544 4.222 0.322 RESID 42 (Q): C 180.176 180.176 178.421 1.755 RESID 42 (Q): CA 59.234 59.234 59.214 0.021 RESID 42 (Q): CB 27.920 27.920 28.666 -0.746 RESID 42 (Q): H 8.641 8.641 8.363 0.278 RESID 43 (E): N 121.517 121.517 120.793 0.724 RESID 43 (E): HA 4.236 4.236 3.966 0.270 RESID 43 (E): C 179.721 179.721 178.810 0.911 RESID 43 (E): CA 59.667 59.667 59.212 0.455 RESID 43 (E): CB 29.258 29.258 29.606 -0.348 RESID 43 (E): H 8.111 8.111 7.804 0.307 RESID 44 (Q): N 119.240 119.240 117.500 1.740 RESID 44 (Q): HA 4.116 4.116 4.126 -0.010 RESID 44 (Q): C 179.012 179.012 178.961 0.051 RESID 44 (Q): CA 59.149 59.149 58.377 0.772 RESID 44 (Q): CB 28.854 28.854 28.686 0.168 RESID 44 (Q): H 8.372 8.372 8.130 0.242 RESID 45 (H): N 121.705 121.705 120.641 1.064 RESID 45 (H): HA 4.280 4.280 4.413 -0.133 RESID 45 (H): C 176.395 176.395 177.275 -0.880 RESID 45 (H): CA 60.359 60.359 59.315 1.044 RESID 45 (H): CB 32.325 32.325 30.090 2.235 RESID 45 (H): H 9.472 9.472 8.018 1.454 RESID 46 (Y): N 119.039 119.039 120.126 -1.087 RESID 46 (Y): HA 3.849 3.849 4.169 -0.320 RESID 46 (Y): C 176.664 176.664 177.616 -0.952 RESID 46 (Y): CA 62.251 62.251 61.860 0.391 RESID 46 (Y): CB 37.672 37.672 38.240 -0.568 RESID 46 (Y): H 8.253 8.253 7.961 0.292 RESID 47 (Q): N 116.407 116.407 117.162 -0.755 RESID 47 (Q): HA 3.784 3.784 3.878 -0.094 RESID 47 (Q): C 179.048 179.048 178.203 0.845 RESID 47 (Q): CA 58.949 58.949 59.102 -0.153 RESID 47 (Q): CB 28.181 28.181 28.298 -0.117 RESID 47 (Q): H 7.814 7.814 8.013 -0.199 RESID 48 (Q): N 119.803 119.803 119.590 0.213 RESID 48 (Q): HA 3.977 3.977 4.011 -0.034 RESID 48 (Q): C 177.741 177.741 178.159 -0.418 RESID 48 (Q): CA 58.314 58.314 58.533 -0.219 RESID 48 (Q): CB 28.328 28.328 28.462 -0.134 RESID 48 (Q): H 8.645 8.645 7.742 0.903 RESID 49 (Y): N 121.342 121.342 121.386 -0.044 RESID 49 (Y): HA 3.640 3.640 4.096 -0.456 RESID 49 (Y): C 176.021 176.021 177.651 -1.630 RESID 49 (Y): CA 62.109 62.109 61.769 0.340 RESID 49 (Y): CB 38.907 38.907 38.263 0.645 RESID 49 (Y): H 9.105 9.105 7.651 1.454 RESID 50 (M): N 115.522 115.522 118.199 -2.677 RESID 50 (M): HA 4.040 4.040 3.960 0.080 RESID 50 (M): C 179.841 179.841 178.095 1.746 RESID 50 (M): CA 56.623 56.623 58.487 -1.864 RESID 50 (M): CB 30.099 30.099 32.440 -2.341 RESID 50 (M): H 8.060 8.060 8.126 -0.066 RESID 51 (Q): N 118.942 118.942 118.781 0.161 RESID 51 (Q): HA 4.065 4.065 3.925 0.140 RESID 51 (Q): C 178.707 178.707 178.238 0.469 RESID 51 (Q): CA 58.941 58.941 59.209 -0.268 RESID 51 (Q): CB 28.489 28.489 28.575 -0.086 RESID 51 (Q): H 7.830 7.830 8.009 -0.179 RESID 52 (Q): N 119.210 119.210 119.763 -0.553 RESID 52 (Q): HA 4.057 4.057 3.993 0.064 RESID 52 (Q): C 178.738 178.738 178.459 0.279 RESID 52 (Q): CA 58.749 58.749 58.898 -0.148 RESID 52 (Q): CB 28.403 28.403 28.519 -0.116 RESID 52 (Q): H 8.187 8.187 8.072 0.115 RESID 53 (L): N 121.233 121.233 119.545 1.688 RESID 53 (L): HA 3.841 3.841 3.855 -0.014 RESID 53 (L): C 179.191 179.191 178.866 0.325 RESID 53 (L): CA 57.745 57.745 57.621 0.124 RESID 53 (L): CB 41.866 41.866 41.703 0.163 RESID 53 (L): H 8.441 8.441 7.774 0.667 RESID 54 (Y): N 118.505 118.505 119.006 -0.501 RESID 54 (Y): HA 4.318 4.318 4.110 0.208 RESID 54 (Y): C 177.535 177.535 177.070 0.465 RESID 54 (Y): CA 60.477 60.477 61.252 -0.775 RESID 54 (Y): CB 37.786 37.786 37.952 -0.166 RESID 54 (Y): H 7.819 7.819 7.916 -0.097 RESID 55 (Q): N 117.299 117.299 118.207 -0.908 RESID 55 (Q): HA 3.899 3.899 3.576 0.323 RESID 55 (Q): C 179.041 179.041 178.241 0.800 RESID 55 (Q): CA 58.709 58.709 58.333 0.376 RESID 55 (Q): CB 28.215 28.215 28.609 -0.394 RESID 55 (Q): H 7.735 7.735 7.605 0.130 RESID 56 (V): N 120.879 120.879 121.293 -0.414 RESID 56 (V): HA 3.792 3.792 3.498 0.294 RESID 56 (V): C 178.262 178.262 177.856 0.406 RESID 56 (V): CA 65.942 65.942 66.707 -0.765 RESID 56 (V): CB 31.879 31.879 31.288 0.591 RESID 56 (V): H 8.014 8.014 8.118 -0.104 RESID 57 (Q): N 120.513 120.513 119.237 1.276 RESID 57 (Q): HA 4.060 4.060 3.988 0.072 RESID 57 (Q): C 178.772 178.772 178.853 -0.081 RESID 57 (Q): CA 58.616 58.616 59.238 -0.622 RESID 57 (Q): CB 27.985 27.985 28.824 -0.839 RESID 57 (Q): H 8.103 8.103 7.988 0.115 RESID 58 (L): N 121.244 121.244 119.643 1.601 RESID 58 (L): HA 4.005 4.005 3.913 0.092 RESID 58 (L): C 179.134 179.134 178.493 0.641 RESID 58 (L): CA 57.506 57.506 57.363 0.143 RESID 58 (L): CB 41.803 41.803 41.368 0.435 RESID 58 (L): H 8.176 8.176 7.684 0.492 RESID 59 (A): N 121.608 121.608 121.863 -0.255 RESID 59 (A): HA 4.165 4.165 3.854 0.311 RESID 59 (A): C 180.497 180.497 179.884 0.613 RESID 59 (A): CA 54.582 54.582 55.219 -0.637 RESID 59 (A): CB 18.053 18.053 17.959 0.094 RESID 59 (A): H 7.833 7.833 8.113 -0.280 RESID 60 (Q): N 118.335 118.335 117.544 0.791 RESID 60 (Q): HA 4.148 4.148 3.930 0.218 RESID 60 (Q): C 178.334 178.334 178.830 -0.496 RESID 60 (Q): CA 57.977 57.977 58.879 -0.902 RESID 60 (Q): CB 28.435 28.435 28.613 -0.177 RESID 60 (Q): H 8.081 8.081 8.013 0.068 RESID 61 (Q): N 120.206 120.206 119.034 1.172 RESID 61 (Q): HA 4.162 4.162 3.975 0.187 RESID 61 (Q): C 178.002 178.002 178.495 -0.493 RESID 61 (Q): CA 57.905 57.905 59.195 -1.290 RESID 61 (Q): CB 28.579 28.579 28.697 -0.118 RESID 61 (Q): H 8.111 8.111 7.815 0.296 RESID 62 (Q): N 118.980 118.980 117.957 1.023 RESID 62 (Q): HA 4.129 4.129 4.094 0.035 RESID 62 (Q): C 177.624 177.624 178.235 -0.611 RESID 62 (Q): CA 57.636 57.636 58.475 -0.839 RESID 62 (Q): CB 28.636 28.636 28.148 0.488 RESID 62 (Q): H 8.203 8.203 8.355 -0.152 RESID 63 (A): N 122.712 122.712 122.854 -0.142 RESID 63 (A): HA 4.206 4.206 4.106 0.100 RESID 63 (A): C 178.922 178.922 178.735 0.187 RESID 63 (A): CA 53.896 53.896 54.483 -0.587 RESID 63 (A): CB 18.459 18.459 18.134 0.325 RESID 63 (A): H 8.004 8.004 7.909 0.095 RESID 64 (A): N 120.813 120.813 118.926 1.887 RESID 64 (A): HA 4.232 4.232 4.228 0.004 RESID 64 (A): C 178.732 178.732 178.688 0.044 RESID 64 (A): CA 53.516 53.516 53.455 0.061 RESID 64 (A): CB 18.630 18.630 19.514 -0.884 RESID 64 (A): H 7.837 7.837 7.468 0.369 RESID 65 (L): N 119.196 119.196 118.423 0.773 RESID 65 (L): HA 4.257 4.257 4.201 0.056 RESID 65 (L): C 178.038 178.038 177.133 0.905 RESID 65 (L): CA 55.822 55.822 55.834 -0.012 RESID 65 (L): CB 42.264 42.264 42.733 -0.469 RESID 65 (L): H 7.765 7.765 7.662 0.103 RESID 66 (Q): N 119.365 119.365 114.175 5.190 RESID 66 (Q): HA 4.275 4.275 3.920 0.355 RESID 66 (Q): C 176.120 176.120 177.007 -0.887 RESID 66 (Q): CA 56.067 56.067 56.418 -0.351 RESID 66 (Q): CB 29.132 29.132 26.559 2.572 RESID 66 (Q): H 7.967 7.967 8.080 -0.113 RESID 67 (K): N 121.521 121.521 119.184 2.337 RESID 67 (K): HA 4.309 4.309 4.259 0.050 RESID 67 (K): C 176.437 176.437 176.253 0.184 RESID 67 (K): CA 56.389 56.389 55.875 0.514 RESID 67 (K): CB 33.041 33.041 31.190 1.851 RESID 67 (K): H 8.053 8.053 8.423 -0.370 RESID 68 (Q): N 121.970 121.970 119.162 2.808 RESID 68 (Q): HA 4.339 4.339 4.525 -0.186 RESID 68 (Q): C 175.120 175.120 175.106 0.014 RESID 68 (Q): CA 56.000 56.000 55.231 0.769 RESID 68 (Q): CB 29.498 29.498 28.460 1.038 RESID 68 (Q): H 8.314 8.314 7.657 0.657 N HA C CA CB H RESID 3 (Q): 3.607 0.223 -0.452 -0.160 0.847 0.084 RESID 4 (K): 1.698 -0.095 -1.292 0.535 0.579 0.109 RESID 5 (Q): -1.366 -0.104 0.817 0.872 -0.079 0.302 RESID 6 (Q): -0.248 0.029 0.486 0.479 0.212 0.002 RESID 7 (I): 1.064 -0.076 0.070 -0.047 0.625 0.703 RESID 8 (M): -1.283 -0.050 -1.178 2.624 1.645 1.205 RESID 9 (A): -2.395 0.008 1.058 0.460 -0.199 -0.180 RESID 10 (A): -0.779 0.107 1.601 0.196 0.948 -0.573 RESID 11 (L): 2.089 -0.109 -0.087 0.387 -1.483 0.277 RESID 12 (N): -1.281 -0.170 1.935 -2.247 -1.511 0.776 RESID 13 (S): 0.617 0.068 -0.780 0.384 0.108 0.239 RESID 14 (Q): -0.407 0.103 0.697 -0.900 -0.538 -0.550 RESID 15 (T): -0.540 -0.347 0.358 0.916 0.149 -0.172 RESID 16 (A): -2.345 0.139 0.975 0.673 0.718 -0.264 RESID 17 (V): -1.717 -0.022 1.525 1.798 0.361 -0.108 RESID 18 (Q): -1.112 0.074 2.141 0.685 0.833 0.175 RESID 19 (F): 0.365 0.248 -0.163 -1.096 -2.615 0.565 RESID 20 (Q): -0.877 0.162 0.696 -0.336 -0.692 -0.055 RESID 21 (Q): 0.387 0.037 0.229 0.325 -0.585 0.309 RESID 22 (Y): -1.458 0.132 0.929 0.908 0.389 0.179 RESID 23 (A): -0.667 0.258 0.715 0.782 0.293 -0.048 RESID 24 (A): -1.482 -0.186 0.086 0.169 -0.611 -0.018 RESID 25 (Q): -1.327 -0.041 -0.387 -0.703 -0.234 -0.278 RESID 26 (Q): 0.183 -0.245 -0.374 -0.535 -0.882 0.148 RESID 27 (Y): -2.782 0.125 -0.698 1.174 1.705 -0.477 RESID 28 (P): ----- -0.179 1.313 0.444 -0.970 ----- RESID 29 (G): -2.195 ----- -1.297 0.612 ----- -0.024 RESID 30 (N): -3.114 -0.019 -0.546 -0.760 0.096 -0.473 RESID 31 (Y): -0.729 -0.389 0.709 -0.154 -0.488 0.404 RESID 32 (E): 2.189 0.277 0.817 0.884 0.975 -0.038 RESID 33 (Q): -1.649 -0.244 0.373 -0.439 0.021 -0.083 RESID 34 (Q): -2.001 -0.288 -0.975 0.577 -0.962 -0.526 RESID 35 (Q): -3.236 -0.269 0.169 0.407 -0.018 0.263 RESID 36 (I): -0.309 -0.089 0.160 0.015 0.635 -0.166 RESID 37 (L): -0.914 0.149 -0.319 -0.186 -0.592 -0.359 RESID 38 (I): 0.311 -0.127 -0.683 1.505 0.802 0.609 RESID 39 (R): -1.048 0.305 0.611 -0.982 -0.201 -0.553 RESID 40 (Q): 0.816 0.015 1.018 0.719 -0.406 0.153 RESID 41 (L): 0.550 -0.013 0.029 0.060 -1.095 0.481 RESID 42 (Q): 1.676 0.322 1.755 0.021 -0.746 0.278 RESID 43 (E): 0.724 0.270 0.911 0.455 -0.348 0.307 RESID 44 (Q): 1.740 -0.010 0.051 0.772 0.168 0.242 RESID 45 (H): 1.064 -0.133 -0.880 1.044 2.235 1.454 RESID 46 (Y): -1.087 -0.320 -0.952 0.391 -0.568 0.292 RESID 47 (Q): -0.755 -0.094 0.845 -0.153 -0.117 -0.199 RESID 48 (Q): 0.213 -0.034 -0.418 -0.219 -0.134 0.903 RESID 49 (Y): -0.044 -0.456 -1.630 0.340 0.645 1.454 RESID 50 (M): -2.677 0.080 1.746 -1.864 -2.341 -0.066 RESID 51 (Q): 0.161 0.140 0.469 -0.268 -0.086 -0.179 RESID 52 (Q): -0.553 0.064 0.279 -0.148 -0.116 0.115 RESID 53 (L): 1.688 -0.014 0.325 0.124 0.163 0.667 RESID 54 (Y): -0.501 0.208 0.465 -0.775 -0.166 -0.097 RESID 55 (Q): -0.908 0.323 0.800 0.376 -0.394 0.130 RESID 56 (V): -0.414 0.294 0.406 -0.765 0.591 -0.104 RESID 57 (Q): 1.276 0.072 -0.081 -0.622 -0.839 0.115 RESID 58 (L): 1.601 0.092 0.641 0.143 0.435 0.492 RESID 59 (A): -0.255 0.311 0.613 -0.637 0.094 -0.280 RESID 60 (Q): 0.791 0.218 -0.496 -0.902 -0.177 0.068 RESID 61 (Q): 1.172 0.187 -0.493 -1.290 -0.118 0.296 RESID 62 (Q): 1.023 0.035 -0.611 -0.839 0.488 -0.152 RESID 63 (A): -0.142 0.100 0.187 -0.587 0.325 0.095 RESID 64 (A): 1.887 0.004 0.044 0.061 -0.884 0.369 RESID 65 (L): 0.773 0.056 0.905 -0.012 -0.469 0.103 RESID 66 (Q): 5.190 0.355 -0.887 -0.351 2.572 -0.113 RESID 67 (K): 2.337 0.050 0.184 0.514 1.851 -0.370 RESID 68 (Q): 2.808 -0.186 0.014 0.769 1.038 0.657 DATA CS_STAT_INFO N RMS: 1.625 ppm Count: 65 Average Difference: 0.071 +/- 1.636 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 68 Average Difference: -0.035 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 67 Average Difference: -0.218 +/- 0.827 ppm DATA CS_STAT_INFO CA RMS: 0.812 ppm Count: 67 Average Difference: -0.072 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 66 Average Difference: -0.038 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 65 Average Difference: -0.131 +/- 0.437 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.396 0.051 RESID 2 (Q): C 176.144 176.144 176.108 0.036 RESID 2 (Q): CA 56.209 56.209 57.165 -0.956 RESID 2 (Q): CB 29.459 29.459 30.529 -1.069 RESID 3 (Q): N 122.052 122.052 118.418 3.634 RESID 3 (Q): HA 4.323 4.323 4.613 -0.290 RESID 3 (Q): C 176.988 176.988 176.207 0.781 RESID 3 (Q): CA 57.403 57.403 54.700 2.703 RESID 3 (Q): CB 29.239 29.239 31.576 -2.337 RESID 3 (Q): H 8.780 8.780 8.350 0.430 RESID 4 (K): N 121.855 121.855 122.671 -0.816 RESID 4 (K): HA 4.004 4.004 4.093 -0.089 RESID 4 (K): C 177.638 177.638 178.292 -0.654 RESID 4 (K): CA 60.239 60.239 59.818 0.421 RESID 4 (K): CB 32.699 32.699 32.555 0.144 RESID 4 (K): H 8.528 8.528 8.840 -0.312 RESID 5 (Q): N 116.397 116.397 118.265 -1.868 RESID 5 (Q): HA 3.941 3.941 4.008 -0.067 RESID 5 (Q): C 178.761 178.761 178.429 0.332 RESID 5 (Q): CA 59.349 59.349 59.050 0.299 RESID 5 (Q): CB 27.950 27.950 27.814 0.136 RESID 5 (Q): H 8.223 8.223 8.525 -0.302 RESID 6 (Q): N 119.262 119.262 119.405 -0.143 RESID 6 (Q): HA 4.128 4.128 4.073 0.055 RESID 6 (Q): C 179.018 179.018 178.463 0.555 RESID 6 (Q): CA 59.089 59.089 58.790 0.299 RESID 6 (Q): CB 28.710 28.710 28.660 0.050 RESID 6 (Q): H 7.848 7.848 7.819 0.029 RESID 7 (I): N 121.296 121.296 120.731 0.565 RESID 7 (I): HA 3.583 3.583 3.702 -0.119 RESID 7 (I): C 177.833 177.833 177.812 0.021 RESID 7 (I): CA 65.129 65.129 65.108 0.021 RESID 7 (I): CB 38.206 38.206 37.889 0.318 RESID 7 (I): H 8.095 8.095 7.502 0.593 RESID 8 (M): N 117.603 117.603 119.013 -1.410 RESID 8 (M): HA 3.985 3.985 4.052 -0.067 RESID 8 (M): C 177.355 177.355 178.666 -1.311 RESID 8 (M): CA 59.932 59.932 57.495 2.437 RESID 8 (M): CB 32.721 32.721 31.056 1.665 RESID 8 (M): H 8.672 8.672 7.916 0.756 RESID 9 (A): N 118.774 118.774 121.450 -2.676 RESID 9 (A): HA 4.046 4.046 4.000 0.046 RESID 9 (A): C 180.546 180.546 179.293 1.253 RESID 9 (A): CA 55.385 55.385 55.174 0.211 RESID 9 (A): CB 17.898 17.898 17.978 -0.080 RESID 9 (A): H 7.795 7.795 8.384 -0.589 RESID 10 (A): N 120.854 120.854 121.731 -0.877 RESID 10 (A): HA 4.205 4.205 3.942 0.263 RESID 10 (A): C 181.200 181.200 179.370 1.830 RESID 10 (A): CA 55.012 55.012 54.974 0.038 RESID 10 (A): CB 19.261 19.261 18.433 0.828 RESID 10 (A): H 7.438 7.438 7.645 -0.207 RESID 11 (L): N 120.775 120.775 118.937 1.838 RESID 11 (L): HA 3.748 3.748 3.700 0.048 RESID 11 (L): C 179.041 179.041 179.294 -0.253 RESID 11 (L): CA 58.346 58.346 57.978 0.368 RESID 11 (L): CB 39.977 39.977 41.375 -1.398 RESID 11 (L): H 8.757 8.757 8.294 0.463 RESID 12 (N): N 116.313 116.313 117.421 -1.108 RESID 12 (N): HA 4.564 4.564 4.581 -0.017 RESID 12 (N): C 178.900 178.900 177.319 1.581 RESID 12 (N): CA 54.065 54.065 56.357 -2.292 RESID 12 (N): CB 36.993 36.993 38.590 -1.597 RESID 12 (N): H 8.850 8.850 8.396 0.454 RESID 13 (S): N 114.747 114.747 115.620 -0.873 RESID 13 (S): HA 4.370 4.370 4.239 0.131 RESID 13 (S): C 176.515 176.515 177.050 -0.535 RESID 13 (S): CA 61.141 61.141 61.611 -0.470 RESID 13 (S): CB 63.044 63.044 63.096 -0.053 RESID 13 (S): H 7.672 7.672 7.807 -0.135 RESID 14 (Q): N 119.954 119.954 119.605 0.349 RESID 14 (Q): HA 4.218 4.218 4.088 0.130 RESID 14 (Q): C 178.208 178.208 177.479 0.729 RESID 14 (Q): CA 57.749 57.749 57.992 -0.243 RESID 14 (Q): CB 28.700 28.700 28.704 -0.004 RESID 14 (Q): H 7.573 7.573 8.189 -0.616 RESID 15 (T): N 107.493 107.493 105.162 2.331 RESID 15 (T): HA 3.899 3.899 4.430 -0.531 RESID 15 (T): C 174.683 174.683 174.202 0.481 RESID 15 (T): CA 61.551 61.551 60.011 1.540 RESID 15 (T): CB 69.226 69.226 69.407 -0.181 RESID 15 (T): H 7.741 7.741 7.476 0.265 RESID 16 (A): N 124.034 124.034 126.263 -2.229 RESID 16 (A): HA 4.135 4.135 3.979 0.156 RESID 16 (A): C 179.899 179.899 178.772 1.127 RESID 16 (A): CA 56.207 56.207 55.615 0.592 RESID 16 (A): CB 18.724 18.724 18.247 0.477 RESID 16 (A): H 6.873 6.873 7.169 -0.296 RESID 17 (V): N 117.150 117.150 118.491 -1.341 RESID 17 (V): HA 3.714 3.714 3.737 -0.023 RESID 17 (V): C 178.537 178.537 177.013 1.524 RESID 17 (V): CA 66.508 66.508 65.162 1.346 RESID 17 (V): CB 31.693 31.693 31.674 0.019 RESID 17 (V): H 8.162 8.162 8.384 -0.222 RESID 18 (Q): N 119.489 119.489 119.915 -0.426 RESID 18 (Q): HA 4.057 4.057 4.052 0.005 RESID 18 (Q): C 180.429 180.429 177.986 2.443 RESID 18 (Q): CA 59.699 59.699 59.012 0.687 RESID 18 (Q): CB 29.186 29.186 28.401 0.785 RESID 18 (Q): H 8.451 8.451 8.114 0.337 RESID 19 (F): N 117.940 117.940 117.667 0.273 RESID 19 (F): HA 4.830 4.830 4.587 0.243 RESID 19 (F): C 177.858 177.858 178.064 -0.206 RESID 19 (F): CA 57.029 57.029 58.000 -0.971 RESID 19 (F): CB 35.905 35.905 38.324 -2.419 RESID 19 (F): H 8.924 8.924 8.592 0.332 RESID 20 (Q): N 120.297 120.297 121.322 -1.025 RESID 20 (Q): HA 4.106 4.106 3.973 0.133 RESID 20 (Q): C 178.986 178.986 178.222 0.764 RESID 20 (Q): CA 59.563 59.563 59.903 -0.340 RESID 20 (Q): CB 27.895 27.895 28.524 -0.629 RESID 20 (Q): H 8.264 8.264 8.092 0.172 RESID 21 (Q): N 118.595 118.595 118.601 -0.006 RESID 21 (Q): HA 4.082 4.082 4.043 0.039 RESID 21 (Q): C 178.806 178.806 178.674 0.132 RESID 21 (Q): CA 59.170 59.170 58.936 0.234 RESID 21 (Q): CB 28.196 28.196 28.784 -0.588 RESID 21 (Q): H 8.527 8.527 8.231 0.296 RESID 22 (Y): N 119.594 119.594 120.538 -0.944 RESID 22 (Y): HA 4.247 4.247 4.125 0.122 RESID 22 (Y): C 177.789 177.789 176.844 0.945 RESID 22 (Y): CA 61.712 61.712 60.787 0.925 RESID 22 (Y): CB 38.724 38.724 38.373 0.351 RESID 22 (Y): H 7.843 7.843 7.711 0.132 RESID 23 (A): N 120.663 120.663 121.422 -0.759 RESID 23 (A): HA 3.857 3.857 3.621 0.236 RESID 23 (A): C 179.319 179.319 178.715 0.604 RESID 23 (A): CA 55.589 55.589 54.954 0.635 RESID 23 (A): CB 18.482 18.482 18.218 0.264 RESID 23 (A): H 8.612 8.612 8.584 0.028 RESID 24 (A): N 119.002 119.002 120.285 -1.283 RESID 24 (A): HA 3.938 3.938 4.089 -0.151 RESID 24 (A): C 178.987 178.987 178.970 0.017 RESID 24 (A): CA 54.317 54.317 54.208 0.109 RESID 24 (A): CB 17.891 17.891 18.442 -0.551 RESID 24 (A): H 8.168 8.168 8.207 -0.039 RESID 25 (Q): N 115.599 115.599 116.272 -0.673 RESID 25 (Q): HA 4.004 4.004 4.037 -0.033 RESID 25 (Q): C 177.818 177.818 177.734 0.084 RESID 25 (Q): CA 57.454 57.454 58.169 -0.716 RESID 25 (Q): CB 28.455 28.455 28.841 -0.386 RESID 25 (Q): H 7.300 7.300 7.527 -0.227 RESID 26 (Q): N 116.989 116.989 116.439 0.550 RESID 26 (Q): HA 3.704 3.704 3.970 -0.266 RESID 26 (Q): C 175.979 175.979 175.921 0.058 RESID 26 (Q): CA 56.788 56.788 56.757 0.031 RESID 26 (Q): CB 29.080 29.080 29.926 -0.846 RESID 26 (Q): H 7.401 7.401 7.186 0.215 RESID 27 (Y): N 114.712 114.712 118.164 -3.452 RESID 27 (Y): HA 5.078 5.078 4.980 0.098 RESID 27 (Y): C 172.931 172.931 173.759 -0.828 RESID 27 (Y): CA 55.167 55.167 54.278 0.889 RESID 27 (Y): CB 39.660 39.660 38.205 1.455 RESID 27 (Y): H 7.675 7.675 8.237 -0.562 RESID 28 (P): HA 4.362 4.362 4.565 -0.203 RESID 28 (P): C 179.333 179.333 178.040 1.293 RESID 28 (P): CA 64.394 64.394 63.791 0.603 RESID 28 (P): CB 31.254 31.254 32.148 -0.894 RESID 29 (G): N 110.091 110.091 112.450 -2.359 RESID 29 (G): C 173.218 173.218 174.292 -1.074 RESID 29 (G): CA 45.912 45.912 45.286 0.626 RESID 29 (G): H 8.826 8.826 8.901 -0.075 RESID 30 (N): N 118.603 118.603 121.005 -2.402 RESID 30 (N): HA 4.999 4.999 5.054 -0.055 RESID 30 (N): C 173.977 173.977 174.334 -0.357 RESID 30 (N): CA 51.185 51.185 51.919 -0.733 RESID 30 (N): CB 38.426 38.426 38.617 -0.192 RESID 30 (N): H 7.293 7.293 7.762 -0.469 RESID 31 (Y): N 125.240 125.240 125.009 0.231 RESID 31 (Y): HA 3.898 3.898 4.017 -0.119 RESID 31 (Y): C 177.343 177.343 176.597 0.746 RESID 31 (Y): CA 61.811 61.811 62.908 -1.097 RESID 31 (Y): CB 38.357 38.357 38.991 -0.634 RESID 31 (Y): H 8.509 8.509 8.286 0.223 RESID 32 (E): N 118.993 118.993 117.248 1.745 RESID 32 (E): HA 3.900 3.900 3.571 0.329 RESID 32 (E): C 179.549 179.549 178.733 0.816 RESID 32 (E): CA 60.112 60.112 59.075 1.037 RESID 32 (E): CB 29.168 29.168 28.275 0.893 RESID 32 (E): H 8.714 8.714 8.835 -0.121 RESID 33 (Q): N 117.037 117.037 119.112 -2.075 RESID 33 (Q): HA 3.733 3.733 3.935 -0.202 RESID 33 (Q): C 179.119 179.119 178.691 0.428 RESID 33 (Q): CA 57.702 57.702 58.295 -0.593 RESID 33 (Q): CB 27.626 27.626 28.101 -0.475 RESID 33 (Q): H 7.536 7.536 7.600 -0.064 RESID 34 (Q): N 117.723 117.723 119.662 -1.939 RESID 34 (Q): HA 3.811 3.811 4.104 -0.293 RESID 34 (Q): C 177.634 177.634 178.615 -0.981 RESID 34 (Q): CA 60.165 60.165 59.581 0.584 RESID 34 (Q): CB 27.501 27.501 28.588 -1.087 RESID 34 (Q): H 7.968 7.968 8.350 -0.382 RESID 35 (Q): N 115.293 115.293 118.130 -2.837 RESID 35 (Q): HA 3.791 3.791 4.080 -0.289 RESID 35 (Q): C 178.757 178.757 178.694 0.063 RESID 35 (Q): CA 58.610 58.610 58.025 0.585 RESID 35 (Q): CB 28.205 28.205 28.277 -0.072 RESID 35 (Q): H 7.870 7.870 7.582 0.287 RESID 36 (I): N 120.769 120.769 120.716 0.053 RESID 36 (I): HA 3.564 3.564 3.687 -0.123 RESID 36 (I): C 178.273 178.273 178.044 0.229 RESID 36 (I): CA 65.236 65.236 64.998 0.238 RESID 36 (I): CB 38.373 38.373 37.874 0.499 RESID 36 (I): H 7.503 7.503 7.551 -0.048 RESID 37 (L): N 121.056 121.056 121.697 -0.641 RESID 37 (L): HA 4.309 4.309 4.085 0.224 RESID 37 (L): C 178.348 178.348 178.497 -0.149 RESID 37 (L): CA 57.734 57.734 58.148 -0.414 RESID 37 (L): CB 41.516 41.516 41.790 -0.274 RESID 37 (L): H 7.678 7.678 8.149 -0.471 RESID 38 (I): N 119.334 119.334 117.759 1.575 RESID 38 (I): HA 3.341 3.341 3.546 -0.205 RESID 38 (I): C 177.371 177.371 177.762 -0.391 RESID 38 (I): CA 67.085 67.085 65.495 1.590 RESID 38 (I): CB 38.349 38.349 37.473 0.876 RESID 38 (I): H 8.702 8.702 7.726 0.976 RESID 39 (R): N 117.798 117.798 118.800 -1.002 RESID 39 (R): HA 4.215 4.215 3.977 0.238 RESID 39 (R): C 179.555 179.555 178.953 0.602 RESID 39 (R): CA 59.459 59.459 60.154 -0.695 RESID 39 (R): CB 29.752 29.752 29.749 0.003 RESID 39 (R): H 7.739 7.739 7.649 0.090 RESID 40 (Q): N 119.432 119.432 118.767 0.665 RESID 40 (Q): HA 4.137 4.137 4.143 -0.006 RESID 40 (Q): C 179.522 179.522 178.588 0.934 RESID 40 (Q): CA 59.260 59.260 59.043 0.217 RESID 40 (Q): CB 28.358 28.358 28.078 0.280 RESID 40 (Q): H 7.811 7.811 7.774 0.037 RESID 41 (L): N 121.592 121.592 121.092 0.500 RESID 41 (L): HA 3.687 3.687 3.754 -0.067 RESID 41 (L): C 178.974 178.974 179.243 -0.269 RESID 41 (L): CA 57.963 57.963 58.279 -0.316 RESID 41 (L): CB 39.852 39.852 41.045 -1.193 RESID 41 (L): H 8.648 8.648 8.242 0.406 RESID 42 (Q): N 119.054 119.054 117.167 1.887 RESID 42 (Q): HA 4.544 4.544 4.262 0.282 RESID 42 (Q): C 180.176 180.176 178.873 1.303 RESID 42 (Q): CA 59.234 59.234 58.900 0.334 RESID 42 (Q): CB 27.920 27.920 28.244 -0.324 RESID 42 (Q): H 8.641 8.641 8.480 0.161 RESID 43 (E): N 121.517 121.517 120.787 0.730 RESID 43 (E): HA 4.236 4.236 4.034 0.202 RESID 43 (E): C 179.721 179.721 178.997 0.724 RESID 43 (E): CA 59.667 59.667 59.162 0.505 RESID 43 (E): CB 29.258 29.258 29.531 -0.273 RESID 43 (E): H 8.111 8.111 7.918 0.193 RESID 44 (Q): N 119.240 119.240 118.191 1.049 RESID 44 (Q): HA 4.116 4.116 4.055 0.061 RESID 44 (Q): C 179.012 179.012 178.973 0.039 RESID 44 (Q): CA 59.149 59.149 58.743 0.406 RESID 44 (Q): CB 28.854 28.854 28.712 0.142 RESID 44 (Q): H 8.372 8.372 7.847 0.525 RESID 45 (H): N 121.705 121.705 118.762 2.943 RESID 45 (H): HA 4.280 4.280 4.451 -0.171 RESID 45 (H): C 176.395 176.395 177.288 -0.893 RESID 45 (H): CA 60.359 60.359 59.434 0.925 RESID 45 (H): CB 32.325 32.325 29.903 2.422 RESID 45 (H): H 9.472 9.472 8.425 1.047 RESID 46 (Y): N 119.039 119.039 121.091 -2.052 RESID 46 (Y): HA 3.849 3.849 4.191 -0.342 RESID 46 (Y): C 176.664 176.664 177.497 -0.833 RESID 46 (Y): CA 62.251 62.251 61.933 0.318 RESID 46 (Y): CB 37.672 37.672 38.274 -0.602 RESID 46 (Y): H 8.253 8.253 7.937 0.316 RESID 47 (Q): N 116.407 116.407 117.216 -0.809 RESID 47 (Q): HA 3.784 3.784 3.904 -0.120 RESID 47 (Q): C 179.048 179.048 178.150 0.898 RESID 47 (Q): CA 58.949 58.949 59.542 -0.593 RESID 47 (Q): CB 28.181 28.181 28.272 -0.091 RESID 47 (Q): H 7.814 7.814 7.871 -0.057 RESID 48 (Q): N 119.803 119.803 119.573 0.230 RESID 48 (Q): HA 3.977 3.977 4.076 -0.099 RESID 48 (Q): C 177.741 177.741 178.341 -0.600 RESID 48 (Q): CA 58.314 58.314 58.718 -0.404 RESID 48 (Q): CB 28.328 28.328 28.520 -0.192 RESID 48 (Q): H 8.645 8.645 7.823 0.822 RESID 49 (Y): N 121.342 121.342 121.441 -0.099 RESID 49 (Y): HA 3.640 3.640 4.228 -0.588 RESID 49 (Y): C 176.021 176.021 177.704 -1.683 RESID 49 (Y): CA 62.109 62.109 61.582 0.527 RESID 49 (Y): CB 38.907 38.907 38.220 0.687 RESID 49 (Y): H 9.105 9.105 7.860 1.245 RESID 50 (M): N 115.522 115.522 118.596 -3.074 RESID 50 (M): HA 4.040 4.040 3.860 0.180 RESID 50 (M): C 179.841 179.841 178.046 1.795 RESID 50 (M): CA 56.623 56.623 59.104 -2.481 RESID 50 (M): CB 30.099 30.099 32.164 -2.065 RESID 50 (M): H 8.060 8.060 7.979 0.081 RESID 51 (Q): N 118.942 118.942 118.142 0.800 RESID 51 (Q): HA 4.065 4.065 3.953 0.112 RESID 51 (Q): C 178.707 178.707 178.451 0.256 RESID 51 (Q): CA 58.941 58.941 59.171 -0.230 RESID 51 (Q): CB 28.489 28.489 28.284 0.205 RESID 51 (Q): H 7.830 7.830 7.722 0.108 RESID 52 (Q): N 119.210 119.210 120.378 -1.168 RESID 52 (Q): HA 4.057 4.057 4.030 0.027 RESID 52 (Q): C 178.738 178.738 178.234 0.504 RESID 52 (Q): CA 58.749 58.749 58.696 0.053 RESID 52 (Q): CB 28.403 28.403 28.590 -0.187 RESID 52 (Q): H 8.187 8.187 8.008 0.179 RESID 53 (L): N 121.233 121.233 119.964 1.269 RESID 53 (L): HA 3.841 3.841 3.751 0.090 RESID 53 (L): C 179.191 179.191 178.709 0.482 RESID 53 (L): CA 57.745 57.745 57.648 0.097 RESID 53 (L): CB 41.866 41.866 41.573 0.293 RESID 53 (L): H 8.441 8.441 8.062 0.379 RESID 54 (Y): N 118.505 118.505 119.375 -0.870 RESID 54 (Y): HA 4.318 4.318 4.011 0.307 RESID 54 (Y): C 177.535 177.535 177.113 0.422 RESID 54 (Y): CA 60.477 60.477 61.627 -1.150 RESID 54 (Y): CB 37.786 37.786 37.910 -0.124 RESID 54 (Y): H 7.819 7.819 7.883 -0.064 RESID 55 (Q): N 117.299 117.299 117.659 -0.360 RESID 55 (Q): HA 3.899 3.899 3.643 0.256 RESID 55 (Q): C 179.041 179.041 178.324 0.717 RESID 55 (Q): CA 58.709 58.709 58.460 0.249 RESID 55 (Q): CB 28.215 28.215 28.552 -0.337 RESID 55 (Q): H 7.735 7.735 7.558 0.177 RESID 56 (V): N 120.879 120.879 120.774 0.105 RESID 56 (V): HA 3.792 3.792 3.602 0.190 RESID 56 (V): C 178.262 178.262 178.070 0.192 RESID 56 (V): CA 65.942 65.942 66.275 -0.333 RESID 56 (V): CB 31.879 31.879 30.801 1.078 RESID 56 (V): H 8.014 8.014 8.023 -0.009 RESID 57 (Q): N 120.513 120.513 118.893 1.620 RESID 57 (Q): HA 4.060 4.060 3.991 0.069 RESID 57 (Q): C 178.772 178.772 179.053 -0.281 RESID 57 (Q): CA 58.616 58.616 59.207 -0.591 RESID 57 (Q): CB 27.985 27.985 28.685 -0.700 RESID 57 (Q): H 8.103 8.103 8.124 -0.021 RESID 58 (L): N 121.244 121.244 119.349 1.895 RESID 58 (L): HA 4.005 4.005 3.919 0.086 RESID 58 (L): C 179.134 179.134 178.633 0.501 RESID 58 (L): CA 57.506 57.506 57.239 0.267 RESID 58 (L): CB 41.803 41.803 41.387 0.416 RESID 58 (L): H 8.176 8.176 7.657 0.519 RESID 59 (A): N 121.608 121.608 122.059 -0.451 RESID 59 (A): HA 4.165 4.165 3.905 0.260 RESID 59 (A): C 180.497 180.497 179.715 0.782 RESID 59 (A): CA 54.582 54.582 54.936 -0.354 RESID 59 (A): CB 18.053 18.053 18.301 -0.248 RESID 59 (A): H 7.833 7.833 8.079 -0.246 RESID 60 (Q): N 118.335 118.335 117.357 0.978 RESID 60 (Q): HA 4.148 4.148 3.979 0.169 RESID 60 (Q): C 178.334 178.334 178.791 -0.457 RESID 60 (Q): CA 57.977 57.977 58.682 -0.705 RESID 60 (Q): CB 28.435 28.435 28.548 -0.113 RESID 60 (Q): H 8.081 8.081 7.820 0.261 RESID 61 (Q): N 120.206 120.206 119.190 1.016 RESID 61 (Q): HA 4.162 4.162 4.053 0.109 RESID 61 (Q): C 178.002 178.002 178.671 -0.669 RESID 61 (Q): CA 57.905 57.905 58.756 -0.851 RESID 61 (Q): CB 28.579 28.579 28.296 0.283 RESID 61 (Q): H 8.111 8.111 7.645 0.466 RESID 62 (Q): N 118.980 118.980 118.752 0.228 RESID 62 (Q): HA 4.129 4.129 4.074 0.055 RESID 62 (Q): C 177.624 177.624 178.200 -0.576 RESID 62 (Q): CA 57.636 57.636 58.463 -0.827 RESID 62 (Q): CB 28.636 28.636 28.315 0.321 RESID 62 (Q): H 8.203 8.203 8.078 0.125 RESID 63 (A): N 122.712 122.712 121.956 0.756 RESID 63 (A): HA 4.206 4.206 4.096 0.110 RESID 63 (A): C 178.922 178.922 178.959 -0.037 RESID 63 (A): CA 53.896 53.896 54.520 -0.624 RESID 63 (A): CB 18.459 18.459 18.139 0.320 RESID 63 (A): H 8.004 8.004 7.954 0.050 RESID 64 (A): N 120.813 120.813 120.473 0.340 RESID 64 (A): HA 4.232 4.232 4.136 0.096 RESID 64 (A): C 178.732 178.732 178.931 -0.199 RESID 64 (A): CA 53.516 53.516 53.997 -0.481 RESID 64 (A): CB 18.630 18.630 19.193 -0.563 RESID 64 (A): H 7.837 7.837 7.632 0.205 RESID 65 (L): N 119.196 119.196 117.578 1.618 RESID 65 (L): HA 4.257 4.257 4.255 0.002 RESID 65 (L): C 178.038 178.038 177.534 0.504 RESID 65 (L): CA 55.822 55.822 55.556 0.266 RESID 65 (L): CB 42.264 42.264 42.699 -0.435 RESID 65 (L): H 7.765 7.765 7.441 0.324 RESID 66 (Q): N 119.365 119.365 114.279 5.086 RESID 66 (Q): HA 4.275 4.275 4.027 0.248 RESID 66 (Q): C 176.120 176.120 175.623 0.497 RESID 66 (Q): CA 56.067 56.067 57.176 -1.109 RESID 66 (Q): CB 29.132 29.132 25.947 3.186 RESID 66 (Q): H 7.967 7.967 8.193 -0.226 RESID 67 (K): N 121.521 121.521 118.080 3.441 RESID 67 (K): HA 4.309 4.309 4.420 -0.112 RESID 67 (K): C 176.437 176.437 176.092 0.345 RESID 67 (K): CA 56.389 56.389 56.082 0.307 RESID 67 (K): CB 33.041 33.041 33.368 -0.327 RESID 67 (K): H 8.053 8.053 8.220 -0.167 RESID 68 (Q): N 121.970 121.970 119.005 2.965 RESID 68 (Q): HA 4.339 4.339 4.335 0.004 RESID 68 (Q): C 175.120 175.120 175.672 -0.552 RESID 68 (Q): CA 56.000 56.000 55.846 0.154 RESID 68 (Q): CB 29.498 29.498 26.173 3.325 RESID 68 (Q): H 8.314 8.314 8.504 -0.190 N HA C CA CB H RESID 3 (Q): 3.634 -0.290 0.781 2.703 -2.337 0.430 RESID 4 (K): -0.816 -0.089 -0.654 0.421 0.144 -0.312 RESID 5 (Q): -1.868 -0.067 0.332 0.299 0.136 -0.302 RESID 6 (Q): -0.143 0.055 0.555 0.299 0.050 0.029 RESID 7 (I): 0.565 -0.119 0.021 0.021 0.318 0.593 RESID 8 (M): -1.410 -0.067 -1.311 2.437 1.665 0.756 RESID 9 (A): -2.676 0.046 1.253 0.211 -0.080 -0.589 RESID 10 (A): -0.877 0.263 1.830 0.038 0.828 -0.207 RESID 11 (L): 1.838 0.048 -0.253 0.368 -1.398 0.463 RESID 12 (N): -1.108 -0.017 1.581 -2.292 -1.597 0.454 RESID 13 (S): -0.873 0.131 -0.535 -0.470 -0.053 -0.135 RESID 14 (Q): 0.349 0.130 0.729 -0.243 -0.004 -0.616 RESID 15 (T): 2.331 -0.531 0.481 1.540 -0.181 0.265 RESID 16 (A): -2.229 0.156 1.127 0.592 0.477 -0.296 RESID 17 (V): -1.341 -0.023 1.524 1.346 0.019 -0.222 RESID 18 (Q): -0.426 0.005 2.443 0.687 0.785 0.337 RESID 19 (F): 0.273 0.243 -0.206 -0.971 -2.419 0.332 RESID 20 (Q): -1.025 0.133 0.764 -0.340 -0.629 0.172 RESID 21 (Q): -0.006 0.039 0.132 0.234 -0.588 0.296 RESID 22 (Y): -0.944 0.122 0.945 0.925 0.351 0.132 RESID 23 (A): -0.759 0.236 0.604 0.635 0.264 0.028 RESID 24 (A): -1.283 -0.151 0.017 0.109 -0.551 -0.039 RESID 25 (Q): -0.673 -0.033 0.084 -0.716 -0.386 -0.227 RESID 26 (Q): 0.550 -0.266 0.058 0.031 -0.846 0.215 RESID 27 (Y): -3.452 0.098 -0.828 0.889 1.455 -0.562 RESID 28 (P): ----- -0.203 1.293 0.603 -0.894 ----- RESID 29 (G): -2.359 ----- -1.074 0.626 ----- -0.075 RESID 30 (N): -2.402 -0.055 -0.357 -0.733 -0.192 -0.469 RESID 31 (Y): 0.231 -0.119 0.746 -1.097 -0.634 0.223 RESID 32 (E): 1.745 0.329 0.816 1.037 0.893 -0.121 RESID 33 (Q): -2.075 -0.202 0.428 -0.593 -0.475 -0.064 RESID 34 (Q): -1.939 -0.293 -0.981 0.584 -1.087 -0.382 RESID 35 (Q): -2.837 -0.289 0.063 0.585 -0.072 0.287 RESID 36 (I): 0.053 -0.123 0.229 0.238 0.499 -0.048 RESID 37 (L): -0.641 0.224 -0.149 -0.414 -0.274 -0.471 RESID 38 (I): 1.575 -0.205 -0.391 1.590 0.876 0.976 RESID 39 (R): -1.002 0.238 0.602 -0.695 0.003 0.090 RESID 40 (Q): 0.665 -0.006 0.934 0.217 0.280 0.037 RESID 41 (L): 0.500 -0.067 -0.269 -0.316 -1.193 0.406 RESID 42 (Q): 1.887 0.282 1.303 0.334 -0.324 0.161 RESID 43 (E): 0.730 0.202 0.724 0.505 -0.273 0.193 RESID 44 (Q): 1.049 0.061 0.039 0.406 0.142 0.525 RESID 45 (H): 2.943 -0.171 -0.893 0.925 2.422 1.047 RESID 46 (Y): -2.052 -0.342 -0.833 0.318 -0.602 0.316 RESID 47 (Q): -0.809 -0.120 0.898 -0.593 -0.091 -0.057 RESID 48 (Q): 0.230 -0.099 -0.600 -0.404 -0.192 0.822 RESID 49 (Y): -0.099 -0.588 -1.683 0.527 0.687 1.245 RESID 50 (M): -3.074 0.180 1.795 -2.481 -2.065 0.081 RESID 51 (Q): 0.800 0.112 0.256 -0.230 0.205 0.108 RESID 52 (Q): -1.168 0.027 0.504 0.053 -0.187 0.179 RESID 53 (L): 1.269 0.090 0.482 0.097 0.293 0.379 RESID 54 (Y): -0.870 0.307 0.422 -1.150 -0.124 -0.064 RESID 55 (Q): -0.360 0.256 0.717 0.249 -0.337 0.177 RESID 56 (V): 0.105 0.190 0.192 -0.333 1.078 -0.009 RESID 57 (Q): 1.620 0.069 -0.281 -0.591 -0.700 -0.021 RESID 58 (L): 1.895 0.086 0.501 0.267 0.416 0.519 RESID 59 (A): -0.451 0.260 0.782 -0.354 -0.248 -0.246 RESID 60 (Q): 0.978 0.169 -0.457 -0.705 -0.113 0.261 RESID 61 (Q): 1.016 0.109 -0.669 -0.851 0.283 0.466 RESID 62 (Q): 0.228 0.055 -0.576 -0.827 0.321 0.125 RESID 63 (A): 0.756 0.110 -0.037 -0.624 0.320 0.050 RESID 64 (A): 0.340 0.096 -0.199 -0.481 -0.563 0.205 RESID 65 (L): 1.618 0.002 0.504 0.266 -0.435 0.324 RESID 66 (Q): 5.086 0.248 0.497 -1.109 3.186 -0.226 RESID 67 (K): 3.441 -0.112 0.345 0.307 -0.327 -0.167 RESID 68 (Q): 2.965 0.004 -0.552 0.154 3.325 -0.190 DATA CS_STAT_INFO N RMS: 1.703 ppm Count: 65 Average Difference: 0.012 +/- 1.716 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 68 Average Difference: -0.021 +/- 0.198 ppm DATA CS_STAT_INFO C RMS: 0.827 ppm Count: 67 Average Difference: -0.247 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 67 Average Difference: -0.046 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 1.009 ppm Count: 66 Average Difference: 0.028 +/- 1.016 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 65 Average Difference: -0.117 +/- 0.383 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.456 -0.009 RESID 2 (Q): C 176.144 176.144 176.179 -0.035 RESID 2 (Q): CA 56.209 56.209 56.015 0.194 RESID 2 (Q): CB 29.459 29.459 29.412 0.047 RESID 3 (Q): N 122.052 122.052 116.186 5.866 RESID 3 (Q): HA 4.323 4.323 3.945 0.378 RESID 3 (Q): C 176.988 176.988 176.808 0.180 RESID 3 (Q): CA 57.403 57.403 57.244 0.159 RESID 3 (Q): CB 29.239 29.239 27.828 1.411 RESID 3 (Q): H 8.780 8.780 8.684 0.096 RESID 4 (K): N 121.855 121.855 118.159 3.696 RESID 4 (K): HA 4.004 4.004 4.055 -0.051 RESID 4 (K): C 177.638 177.638 178.322 -0.684 RESID 4 (K): CA 60.239 60.239 59.517 0.723 RESID 4 (K): CB 32.699 32.699 32.511 0.188 RESID 4 (K): H 8.528 8.528 8.311 0.217 RESID 5 (Q): N 116.397 116.397 117.218 -0.821 RESID 5 (Q): HA 3.941 3.941 4.074 -0.133 RESID 5 (Q): C 178.761 178.761 178.467 0.294 RESID 5 (Q): CA 59.349 59.349 58.760 0.589 RESID 5 (Q): CB 27.950 27.950 27.924 0.026 RESID 5 (Q): H 8.223 8.223 8.411 -0.188 RESID 6 (Q): N 119.262 119.262 118.610 0.652 RESID 6 (Q): HA 4.128 4.128 4.107 0.021 RESID 6 (Q): C 179.018 179.018 178.217 0.801 RESID 6 (Q): CA 59.089 59.089 58.871 0.218 RESID 6 (Q): CB 28.710 28.710 28.093 0.617 RESID 6 (Q): H 7.848 7.848 7.865 -0.017 RESID 7 (I): N 121.296 121.296 119.980 1.316 RESID 7 (I): HA 3.583 3.583 3.834 -0.251 RESID 7 (I): C 177.833 177.833 178.116 -0.283 RESID 7 (I): CA 65.129 65.129 64.879 0.250 RESID 7 (I): CB 38.206 38.206 37.700 0.506 RESID 7 (I): H 8.095 8.095 7.986 0.109 RESID 8 (M): N 117.603 117.603 118.671 -1.068 RESID 8 (M): HA 3.985 3.985 4.127 -0.142 RESID 8 (M): C 177.355 177.355 178.443 -1.088 RESID 8 (M): CA 59.932 59.932 59.388 0.544 RESID 8 (M): CB 32.721 32.721 32.221 0.500 RESID 8 (M): H 8.672 8.672 7.941 0.731 RESID 9 (A): N 118.774 118.774 121.766 -2.992 RESID 9 (A): HA 4.046 4.046 4.076 -0.030 RESID 9 (A): C 180.546 180.546 179.235 1.311 RESID 9 (A): CA 55.385 55.385 54.994 0.391 RESID 9 (A): CB 17.898 17.898 17.930 -0.032 RESID 9 (A): H 7.795 7.795 7.951 -0.156 RESID 10 (A): N 120.854 120.854 121.738 -0.884 RESID 10 (A): HA 4.205 4.205 4.053 0.152 RESID 10 (A): C 181.200 181.200 179.591 1.609 RESID 10 (A): CA 55.012 55.012 54.830 0.182 RESID 10 (A): CB 19.261 19.261 18.251 1.010 RESID 10 (A): H 7.438 7.438 7.572 -0.134 RESID 11 (L): N 120.775 120.775 118.796 1.979 RESID 11 (L): HA 3.748 3.748 3.663 0.085 RESID 11 (L): C 179.041 179.041 179.179 -0.138 RESID 11 (L): CA 58.346 58.346 57.843 0.503 RESID 11 (L): CB 39.977 39.977 41.293 -1.316 RESID 11 (L): H 8.757 8.757 8.307 0.450 RESID 12 (N): N 116.313 116.313 117.870 -1.557 RESID 12 (N): HA 4.564 4.564 4.372 0.192 RESID 12 (N): C 178.900 178.900 177.207 1.693 RESID 12 (N): CA 54.065 54.065 56.566 -2.501 RESID 12 (N): CB 36.993 36.993 38.480 -1.487 RESID 12 (N): H 8.850 8.850 8.246 0.604 RESID 13 (S): N 114.747 114.747 115.296 -0.549 RESID 13 (S): HA 4.370 4.370 4.181 0.189 RESID 13 (S): C 176.515 176.515 177.330 -0.815 RESID 13 (S): CA 61.141 61.141 61.070 0.071 RESID 13 (S): CB 63.044 63.044 63.092 -0.048 RESID 13 (S): H 7.672 7.672 7.510 0.162 RESID 14 (Q): N 119.954 119.954 119.357 0.597 RESID 14 (Q): HA 4.218 4.218 4.049 0.169 RESID 14 (Q): C 178.208 178.208 177.565 0.643 RESID 14 (Q): CA 57.749 57.749 57.999 -0.250 RESID 14 (Q): CB 28.700 28.700 28.867 -0.167 RESID 14 (Q): H 7.573 7.573 7.840 -0.267 RESID 15 (T): N 107.493 107.493 106.458 1.035 RESID 15 (T): HA 3.899 3.899 4.229 -0.330 RESID 15 (T): C 174.683 174.683 174.628 0.055 RESID 15 (T): CA 61.551 61.551 60.505 1.046 RESID 15 (T): CB 69.226 69.226 69.564 -0.338 RESID 15 (T): H 7.741 7.741 7.619 0.122 RESID 16 (A): N 124.034 124.034 126.434 -2.400 RESID 16 (A): HA 4.135 4.135 3.963 0.172 RESID 16 (A): C 179.899 179.899 178.546 1.353 RESID 16 (A): CA 56.207 56.207 55.421 0.786 RESID 16 (A): CB 18.724 18.724 18.149 0.575 RESID 16 (A): H 6.873 6.873 7.265 -0.392 RESID 17 (V): N 117.150 117.150 118.303 -1.153 RESID 17 (V): HA 3.714 3.714 3.749 -0.035 RESID 17 (V): C 178.537 178.537 177.433 1.104 RESID 17 (V): CA 66.508 66.508 64.973 1.535 RESID 17 (V): CB 31.693 31.693 31.697 -0.004 RESID 17 (V): H 8.162 8.162 8.382 -0.220 RESID 18 (Q): N 119.489 119.489 120.229 -0.740 RESID 18 (Q): HA 4.057 4.057 4.037 0.020 RESID 18 (Q): C 180.429 180.429 178.479 1.950 RESID 18 (Q): CA 59.699 59.699 59.185 0.514 RESID 18 (Q): CB 29.186 29.186 28.370 0.816 RESID 18 (Q): H 8.451 8.451 8.084 0.367 RESID 19 (F): N 117.940 117.940 117.207 0.733 RESID 19 (F): HA 4.830 4.830 4.651 0.179 RESID 19 (F): C 177.858 177.858 177.900 -0.042 RESID 19 (F): CA 57.029 57.029 57.173 -0.144 RESID 19 (F): CB 35.905 35.905 38.449 -2.544 RESID 19 (F): H 8.924 8.924 8.379 0.545 RESID 20 (Q): N 120.297 120.297 121.454 -1.157 RESID 20 (Q): HA 4.106 4.106 3.933 0.173 RESID 20 (Q): C 178.986 178.986 178.218 0.768 RESID 20 (Q): CA 59.563 59.563 60.047 -0.484 RESID 20 (Q): CB 27.895 27.895 28.730 -0.835 RESID 20 (Q): H 8.264 8.264 8.290 -0.026 RESID 21 (Q): N 118.595 118.595 117.287 1.308 RESID 21 (Q): HA 4.082 4.082 4.096 -0.014 RESID 21 (Q): C 178.806 178.806 178.534 0.272 RESID 21 (Q): CA 59.170 59.170 58.226 0.944 RESID 21 (Q): CB 28.196 28.196 28.313 -0.117 RESID 21 (Q): H 8.527 8.527 7.924 0.603 RESID 22 (Y): N 119.594 119.594 121.765 -2.171 RESID 22 (Y): HA 4.247 4.247 4.080 0.167 RESID 22 (Y): C 177.789 177.789 176.856 0.933 RESID 22 (Y): CA 61.712 61.712 61.082 0.630 RESID 22 (Y): CB 38.724 38.724 38.279 0.445 RESID 22 (Y): H 7.843 7.843 7.659 0.184 RESID 23 (A): N 120.663 120.663 120.657 0.006 RESID 23 (A): HA 3.857 3.857 3.659 0.198 RESID 23 (A): C 179.319 179.319 179.074 0.245 RESID 23 (A): CA 55.589 55.589 54.691 0.898 RESID 23 (A): CB 18.482 18.482 18.040 0.442 RESID 23 (A): H 8.612 8.612 8.504 0.108 RESID 24 (A): N 119.002 119.002 120.384 -1.382 RESID 24 (A): HA 3.938 3.938 4.091 -0.153 RESID 24 (A): C 178.987 178.987 178.672 0.315 RESID 24 (A): CA 54.317 54.317 54.140 0.177 RESID 24 (A): CB 17.891 17.891 18.416 -0.525 RESID 24 (A): H 8.168 8.168 8.004 0.164 RESID 25 (Q): N 115.599 115.599 115.772 -0.173 RESID 25 (Q): HA 4.004 4.004 4.049 -0.045 RESID 25 (Q): C 177.818 177.818 177.519 0.299 RESID 25 (Q): CA 57.454 57.454 57.924 -0.470 RESID 25 (Q): CB 28.455 28.455 28.869 -0.414 RESID 25 (Q): H 7.300 7.300 7.534 -0.234 RESID 26 (Q): N 116.989 116.989 116.841 0.148 RESID 26 (Q): HA 3.704 3.704 4.024 -0.320 RESID 26 (Q): C 175.979 175.979 176.308 -0.329 RESID 26 (Q): CA 56.788 56.788 56.781 0.007 RESID 26 (Q): CB 29.080 29.080 30.453 -1.373 RESID 26 (Q): H 7.401 7.401 7.223 0.178 RESID 27 (Y): N 114.712 114.712 118.345 -3.633 RESID 27 (Y): HA 5.078 5.078 4.990 0.088 RESID 27 (Y): C 172.931 172.931 173.811 -0.880 RESID 27 (Y): CA 55.167 55.167 54.053 1.114 RESID 27 (Y): CB 39.660 39.660 37.880 1.780 RESID 27 (Y): H 7.675 7.675 8.324 -0.649 RESID 28 (P): HA 4.362 4.362 4.525 -0.163 RESID 28 (P): C 179.333 179.333 178.023 1.310 RESID 28 (P): CA 64.394 64.394 63.761 0.633 RESID 28 (P): CB 31.254 31.254 32.224 -0.970 RESID 29 (G): N 110.091 110.091 111.919 -1.828 RESID 29 (G): C 173.218 173.218 174.364 -1.146 RESID 29 (G): CA 45.912 45.912 45.310 0.602 RESID 29 (G): H 8.826 8.826 8.862 -0.036 RESID 30 (N): N 118.603 118.603 121.097 -2.494 RESID 30 (N): HA 4.999 4.999 5.050 -0.051 RESID 30 (N): C 173.977 173.977 174.393 -0.416 RESID 30 (N): CA 51.185 51.185 51.885 -0.700 RESID 30 (N): CB 38.426 38.426 38.681 -0.255 RESID 30 (N): H 7.293 7.293 7.765 -0.472 RESID 31 (Y): N 125.240 125.240 125.445 -0.205 RESID 31 (Y): HA 3.898 3.898 4.006 -0.108 RESID 31 (Y): C 177.343 177.343 176.742 0.601 RESID 31 (Y): CA 61.811 61.811 63.079 -1.268 RESID 31 (Y): CB 38.357 38.357 39.013 -0.656 RESID 31 (Y): H 8.509 8.509 8.185 0.324 RESID 32 (E): N 118.993 118.993 117.424 1.569 RESID 32 (E): HA 3.900 3.900 3.664 0.236 RESID 32 (E): C 179.549 179.549 178.790 0.759 RESID 32 (E): CA 60.112 60.112 59.230 0.882 RESID 32 (E): CB 29.168 29.168 28.186 0.982 RESID 32 (E): H 8.714 8.714 8.866 -0.152 RESID 33 (Q): N 117.037 117.037 119.212 -2.175 RESID 33 (Q): HA 3.733 3.733 4.016 -0.283 RESID 33 (Q): C 179.119 179.119 178.816 0.303 RESID 33 (Q): CA 57.702 57.702 58.552 -0.850 RESID 33 (Q): CB 27.626 27.626 28.149 -0.523 RESID 33 (Q): H 7.536 7.536 7.768 -0.232 RESID 34 (Q): N 117.723 117.723 119.365 -1.642 RESID 34 (Q): HA 3.811 3.811 4.058 -0.247 RESID 34 (Q): C 177.634 177.634 178.594 -0.960 RESID 34 (Q): CA 60.165 60.165 59.580 0.586 RESID 34 (Q): CB 27.501 27.501 28.521 -1.020 RESID 34 (Q): H 7.968 7.968 8.300 -0.332 RESID 35 (Q): N 115.293 115.293 118.492 -3.199 RESID 35 (Q): HA 3.791 3.791 4.052 -0.261 RESID 35 (Q): C 178.757 178.757 178.618 0.139 RESID 35 (Q): CA 58.610 58.610 58.335 0.275 RESID 35 (Q): CB 28.205 28.205 28.238 -0.032 RESID 35 (Q): H 7.870 7.870 7.514 0.356 RESID 36 (I): N 120.769 120.769 120.856 -0.087 RESID 36 (I): HA 3.564 3.564 3.663 -0.099 RESID 36 (I): C 178.273 178.273 178.151 0.122 RESID 36 (I): CA 65.236 65.236 65.654 -0.418 RESID 36 (I): CB 38.373 38.373 37.620 0.753 RESID 36 (I): H 7.503 7.503 7.547 -0.044 RESID 37 (L): N 121.056 121.056 122.205 -1.149 RESID 37 (L): HA 4.309 4.309 4.190 0.119 RESID 37 (L): C 178.348 178.348 178.702 -0.354 RESID 37 (L): CA 57.734 57.734 57.919 -0.185 RESID 37 (L): CB 41.516 41.516 41.991 -0.475 RESID 37 (L): H 7.678 7.678 8.228 -0.550 RESID 38 (I): N 119.334 119.334 119.112 0.222 RESID 38 (I): HA 3.341 3.341 3.545 -0.204 RESID 38 (I): C 177.371 177.371 178.098 -0.727 RESID 38 (I): CA 67.085 67.085 65.750 1.335 RESID 38 (I): CB 38.349 38.349 37.633 0.716 RESID 38 (I): H 8.702 8.702 8.023 0.679 RESID 39 (R): N 117.798 117.798 119.682 -1.884 RESID 39 (R): HA 4.215 4.215 4.046 0.169 RESID 39 (R): C 179.555 179.555 178.819 0.736 RESID 39 (R): CA 59.459 59.459 59.948 -0.489 RESID 39 (R): CB 29.752 29.752 29.913 -0.161 RESID 39 (R): H 7.739 7.739 8.015 -0.276 RESID 40 (Q): N 119.432 119.432 119.944 -0.512 RESID 40 (Q): HA 4.137 4.137 4.019 0.118 RESID 40 (Q): C 179.522 179.522 178.330 1.192 RESID 40 (Q): CA 59.260 59.260 59.236 0.023 RESID 40 (Q): CB 28.358 28.358 28.628 -0.270 RESID 40 (Q): H 7.811 7.811 7.813 -0.002 RESID 41 (L): N 121.592 121.592 119.616 1.976 RESID 41 (L): HA 3.687 3.687 3.780 -0.093 RESID 41 (L): C 178.974 178.974 179.304 -0.330 RESID 41 (L): CA 57.963 57.963 57.678 0.285 RESID 41 (L): CB 39.852 39.852 41.209 -1.357 RESID 41 (L): H 8.648 8.648 8.057 0.591 RESID 42 (Q): N 119.054 119.054 118.519 0.535 RESID 42 (Q): HA 4.544 4.544 4.235 0.309 RESID 42 (Q): C 180.176 180.176 178.976 1.200 RESID 42 (Q): CA 59.234 59.234 59.454 -0.220 RESID 42 (Q): CB 27.920 27.920 28.919 -0.999 RESID 42 (Q): H 8.641 8.641 8.523 0.118 RESID 43 (E): N 121.517 121.517 120.096 1.421 RESID 43 (E): HA 4.236 4.236 4.089 0.147 RESID 43 (E): C 179.721 179.721 179.396 0.325 RESID 43 (E): CA 59.667 59.667 59.457 0.210 RESID 43 (E): CB 29.258 29.258 29.525 -0.267 RESID 43 (E): H 8.111 8.111 8.584 -0.473 RESID 44 (Q): N 119.240 119.240 117.900 1.340 RESID 44 (Q): HA 4.116 4.116 4.135 -0.019 RESID 44 (Q): C 179.012 179.012 178.642 0.370 RESID 44 (Q): CA 59.149 59.149 58.317 0.832 RESID 44 (Q): CB 28.854 28.854 28.629 0.225 RESID 44 (Q): H 8.372 8.372 8.021 0.351 RESID 45 (H): N 121.705 121.705 120.531 1.174 RESID 45 (H): HA 4.280 4.280 4.349 -0.069 RESID 45 (H): C 176.395 176.395 177.139 -0.744 RESID 45 (H): CA 60.359 60.359 59.350 1.009 RESID 45 (H): CB 32.325 32.325 30.026 2.299 RESID 45 (H): H 9.472 9.472 8.325 1.147 RESID 46 (Y): N 119.039 119.039 120.419 -1.380 RESID 46 (Y): HA 3.849 3.849 4.199 -0.350 RESID 46 (Y): C 176.664 176.664 177.786 -1.122 RESID 46 (Y): CA 62.251 62.251 62.338 -0.087 RESID 46 (Y): CB 37.672 37.672 38.436 -0.764 RESID 46 (Y): H 8.253 8.253 8.475 -0.222 RESID 47 (Q): N 116.407 116.407 117.052 -0.645 RESID 47 (Q): HA 3.784 3.784 3.976 -0.192 RESID 47 (Q): C 179.048 179.048 178.395 0.653 RESID 47 (Q): CA 58.949 58.949 58.627 0.322 RESID 47 (Q): CB 28.181 28.181 27.916 0.265 RESID 47 (Q): H 7.814 7.814 7.962 -0.148 RESID 48 (Q): N 119.803 119.803 120.372 -0.569 RESID 48 (Q): HA 3.977 3.977 3.945 0.032 RESID 48 (Q): C 177.741 177.741 178.160 -0.419 RESID 48 (Q): CA 58.314 58.314 58.955 -0.641 RESID 48 (Q): CB 28.328 28.328 28.500 -0.172 RESID 48 (Q): H 8.645 8.645 7.610 1.035 RESID 49 (Y): N 121.342 121.342 121.435 -0.093 RESID 49 (Y): HA 3.640 3.640 4.212 -0.572 RESID 49 (Y): C 176.021 176.021 177.696 -1.675 RESID 49 (Y): CA 62.109 62.109 61.014 1.095 RESID 49 (Y): CB 38.907 38.907 38.322 0.585 RESID 49 (Y): H 9.105 9.105 8.644 0.461 RESID 50 (M): N 115.522 115.522 118.803 -3.281 RESID 50 (M): HA 4.040 4.040 3.759 0.281 RESID 50 (M): C 179.841 179.841 177.874 1.967 RESID 50 (M): CA 56.623 56.623 58.736 -2.113 RESID 50 (M): CB 30.099 30.099 32.239 -2.140 RESID 50 (M): H 8.060 8.060 8.126 -0.066 RESID 51 (Q): N 118.942 118.942 118.302 0.640 RESID 51 (Q): HA 4.065 4.065 3.945 0.120 RESID 51 (Q): C 178.707 178.707 178.110 0.597 RESID 51 (Q): CA 58.941 58.941 58.904 0.037 RESID 51 (Q): CB 28.489 28.489 28.617 -0.128 RESID 51 (Q): H 7.830 7.830 7.812 0.018 RESID 52 (Q): N 119.210 119.210 120.264 -1.054 RESID 52 (Q): HA 4.057 4.057 3.994 0.063 RESID 52 (Q): C 178.738 178.738 178.359 0.379 RESID 52 (Q): CA 58.749 58.749 58.982 -0.233 RESID 52 (Q): CB 28.403 28.403 28.572 -0.169 RESID 52 (Q): H 8.187 8.187 7.940 0.247 RESID 53 (L): N 121.233 121.233 118.566 2.667 RESID 53 (L): HA 3.841 3.841 3.787 0.054 RESID 53 (L): C 179.191 179.191 178.687 0.504 RESID 53 (L): CA 57.745 57.745 57.549 0.196 RESID 53 (L): CB 41.866 41.866 41.437 0.429 RESID 53 (L): H 8.441 8.441 8.082 0.359 RESID 54 (Y): N 118.505 118.505 119.084 -0.579 RESID 54 (Y): HA 4.318 4.318 4.026 0.292 RESID 54 (Y): C 177.535 177.535 177.123 0.412 RESID 54 (Y): CA 60.477 60.477 61.725 -1.248 RESID 54 (Y): CB 37.786 37.786 38.045 -0.259 RESID 54 (Y): H 7.819 7.819 7.522 0.297 RESID 55 (Q): N 117.299 117.299 118.426 -1.127 RESID 55 (Q): HA 3.899 3.899 3.670 0.229 RESID 55 (Q): C 179.041 179.041 178.195 0.846 RESID 55 (Q): CA 58.709 58.709 58.689 0.020 RESID 55 (Q): CB 28.215 28.215 28.557 -0.342 RESID 55 (Q): H 7.735 7.735 7.634 0.101 RESID 56 (V): N 120.879 120.879 120.765 0.114 RESID 56 (V): HA 3.792 3.792 3.584 0.208 RESID 56 (V): C 178.262 178.262 177.975 0.287 RESID 56 (V): CA 65.942 65.942 66.624 -0.682 RESID 56 (V): CB 31.879 31.879 31.125 0.754 RESID 56 (V): H 8.014 8.014 8.273 -0.259 RESID 57 (Q): N 120.513 120.513 119.101 1.412 RESID 57 (Q): HA 4.060 4.060 3.978 0.082 RESID 57 (Q): C 178.772 178.772 178.749 0.023 RESID 57 (Q): CA 58.616 58.616 58.980 -0.364 RESID 57 (Q): CB 27.985 27.985 28.572 -0.587 RESID 57 (Q): H 8.103 8.103 8.001 0.102 RESID 58 (L): N 121.244 121.244 117.046 4.198 RESID 58 (L): HA 4.005 4.005 4.086 -0.081 RESID 58 (L): C 179.134 179.134 178.189 0.945 RESID 58 (L): CA 57.506 57.506 57.698 -0.192 RESID 58 (L): CB 41.803 41.803 40.821 0.982 RESID 58 (L): H 8.176 8.176 7.658 0.518 RESID 59 (A): N 121.608 121.608 122.600 -0.992 RESID 59 (A): HA 4.165 4.165 3.848 0.317 RESID 59 (A): C 180.497 180.497 179.777 0.720 RESID 59 (A): CA 54.582 54.582 55.133 -0.551 RESID 59 (A): CB 18.053 18.053 17.931 0.122 RESID 59 (A): H 7.833 7.833 8.097 -0.264 RESID 60 (Q): N 118.335 118.335 117.365 0.970 RESID 60 (Q): HA 4.148 4.148 3.919 0.229 RESID 60 (Q): C 178.334 178.334 178.885 -0.551 RESID 60 (Q): CA 57.977 57.977 58.874 -0.897 RESID 60 (Q): CB 28.435 28.435 28.498 -0.063 RESID 60 (Q): H 8.081 8.081 7.714 0.367 RESID 61 (Q): N 120.206 120.206 118.401 1.805 RESID 61 (Q): HA 4.162 4.162 4.020 0.142 RESID 61 (Q): C 178.002 178.002 178.524 -0.522 RESID 61 (Q): CA 57.905 57.905 58.434 -0.528 RESID 61 (Q): CB 28.579 28.579 28.142 0.437 RESID 61 (Q): H 8.111 8.111 7.525 0.586 RESID 62 (Q): N 118.980 118.980 118.420 0.560 RESID 62 (Q): HA 4.129 4.129 4.084 0.045 RESID 62 (Q): C 177.624 177.624 178.278 -0.654 RESID 62 (Q): CA 57.636 57.636 58.399 -0.763 RESID 62 (Q): CB 28.636 28.636 28.105 0.531 RESID 62 (Q): H 8.203 8.203 8.102 0.101 RESID 63 (A): N 122.712 122.712 123.021 -0.309 RESID 63 (A): HA 4.206 4.206 4.103 0.103 RESID 63 (A): C 178.922 178.922 178.786 0.136 RESID 63 (A): CA 53.896 53.896 54.532 -0.636 RESID 63 (A): CB 18.459 18.459 18.148 0.312 RESID 63 (A): H 8.004 8.004 8.129 -0.125 RESID 64 (A): N 120.813 120.813 119.620 1.193 RESID 64 (A): HA 4.232 4.232 4.222 0.010 RESID 64 (A): C 178.732 178.732 178.632 0.100 RESID 64 (A): CA 53.516 53.516 53.622 -0.106 RESID 64 (A): CB 18.630 18.630 19.371 -0.741 RESID 64 (A): H 7.837 7.837 7.599 0.238 RESID 65 (L): N 119.196 119.196 117.831 1.365 RESID 65 (L): HA 4.257 4.257 4.265 -0.008 RESID 65 (L): C 178.038 178.038 177.616 0.422 RESID 65 (L): CA 55.822 55.822 55.545 0.277 RESID 65 (L): CB 42.264 42.264 42.821 -0.557 RESID 65 (L): H 7.765 7.765 7.487 0.278 RESID 66 (Q): N 119.365 119.365 113.980 5.385 RESID 66 (Q): HA 4.275 4.275 3.942 0.333 RESID 66 (Q): C 176.120 176.120 176.098 0.022 RESID 66 (Q): CA 56.067 56.067 56.885 -0.818 RESID 66 (Q): CB 29.132 29.132 26.774 2.358 RESID 66 (Q): H 7.967 7.967 7.957 0.011 RESID 67 (K): N 121.521 121.521 119.056 2.465 RESID 67 (K): HA 4.309 4.309 4.328 -0.019 RESID 67 (K): C 176.437 176.437 176.757 -0.320 RESID 67 (K): CA 56.389 56.389 56.000 0.389 RESID 67 (K): CB 33.041 33.041 31.527 1.514 RESID 67 (K): H 8.053 8.053 8.226 -0.173 RESID 68 (Q): N 121.970 121.970 119.182 2.788 RESID 68 (Q): HA 4.339 4.339 4.298 0.041 RESID 68 (Q): C 175.120 175.120 175.269 -0.149 RESID 68 (Q): CA 56.000 56.000 55.445 0.555 RESID 68 (Q): CB 29.498 29.498 26.871 2.627 RESID 68 (Q): H 8.314 8.314 8.217 0.097 N HA C CA CB H RESID 3 (Q): 5.866 0.378 0.180 0.159 1.411 0.096 RESID 4 (K): 3.696 -0.051 -0.684 0.723 0.188 0.217 RESID 5 (Q): -0.821 -0.133 0.294 0.589 0.026 -0.188 RESID 6 (Q): 0.652 0.021 0.801 0.218 0.617 -0.017 RESID 7 (I): 1.316 -0.251 -0.283 0.250 0.506 0.109 RESID 8 (M): -1.068 -0.142 -1.088 0.544 0.500 0.731 RESID 9 (A): -2.992 -0.030 1.311 0.391 -0.032 -0.156 RESID 10 (A): -0.884 0.152 1.609 0.182 1.010 -0.134 RESID 11 (L): 1.979 0.085 -0.138 0.503 -1.316 0.450 RESID 12 (N): -1.557 0.192 1.693 -2.501 -1.487 0.604 RESID 13 (S): -0.549 0.189 -0.815 0.071 -0.048 0.162 RESID 14 (Q): 0.597 0.169 0.643 -0.250 -0.167 -0.267 RESID 15 (T): 1.035 -0.330 0.055 1.046 -0.338 0.122 RESID 16 (A): -2.400 0.172 1.353 0.786 0.575 -0.392 RESID 17 (V): -1.153 -0.035 1.104 1.535 -0.004 -0.220 RESID 18 (Q): -0.740 0.020 1.950 0.514 0.816 0.367 RESID 19 (F): 0.733 0.179 -0.042 -0.144 -2.544 0.545 RESID 20 (Q): -1.157 0.173 0.768 -0.484 -0.835 -0.026 RESID 21 (Q): 1.308 -0.014 0.272 0.944 -0.117 0.603 RESID 22 (Y): -2.171 0.167 0.933 0.630 0.445 0.184 RESID 23 (A): 0.006 0.198 0.245 0.898 0.442 0.108 RESID 24 (A): -1.382 -0.153 0.315 0.177 -0.525 0.164 RESID 25 (Q): -0.173 -0.045 0.299 -0.470 -0.414 -0.234 RESID 26 (Q): 0.148 -0.320 -0.329 0.007 -1.373 0.178 RESID 27 (Y): -3.633 0.088 -0.880 1.114 1.780 -0.649 RESID 28 (P): ----- -0.163 1.310 0.633 -0.970 ----- RESID 29 (G): -1.828 ----- -1.146 0.602 ----- -0.036 RESID 30 (N): -2.494 -0.051 -0.416 -0.700 -0.255 -0.472 RESID 31 (Y): -0.205 -0.108 0.601 -1.268 -0.656 0.324 RESID 32 (E): 1.569 0.236 0.759 0.882 0.982 -0.152 RESID 33 (Q): -2.175 -0.283 0.303 -0.850 -0.523 -0.232 RESID 34 (Q): -1.642 -0.247 -0.960 0.586 -1.020 -0.332 RESID 35 (Q): -3.199 -0.261 0.139 0.275 -0.032 0.356 RESID 36 (I): -0.087 -0.099 0.122 -0.418 0.753 -0.044 RESID 37 (L): -1.149 0.119 -0.354 -0.185 -0.475 -0.550 RESID 38 (I): 0.222 -0.204 -0.727 1.335 0.716 0.679 RESID 39 (R): -1.884 0.169 0.736 -0.489 -0.161 -0.276 RESID 40 (Q): -0.512 0.118 1.192 0.023 -0.270 -0.002 RESID 41 (L): 1.976 -0.093 -0.330 0.285 -1.357 0.591 RESID 42 (Q): 0.535 0.309 1.200 -0.220 -0.999 0.118 RESID 43 (E): 1.421 0.147 0.325 0.210 -0.267 -0.473 RESID 44 (Q): 1.340 -0.019 0.370 0.832 0.225 0.351 RESID 45 (H): 1.174 -0.069 -0.744 1.009 2.299 1.147 RESID 46 (Y): -1.380 -0.350 -1.122 -0.087 -0.764 -0.222 RESID 47 (Q): -0.645 -0.192 0.653 0.322 0.265 -0.148 RESID 48 (Q): -0.569 0.032 -0.419 -0.641 -0.172 1.035 RESID 49 (Y): -0.093 -0.572 -1.675 1.095 0.585 0.461 RESID 50 (M): -3.281 0.281 1.967 -2.113 -2.140 -0.066 RESID 51 (Q): 0.640 0.120 0.597 0.037 -0.128 0.018 RESID 52 (Q): -1.054 0.063 0.379 -0.233 -0.169 0.247 RESID 53 (L): 2.667 0.054 0.504 0.196 0.429 0.359 RESID 54 (Y): -0.579 0.292 0.412 -1.248 -0.259 0.297 RESID 55 (Q): -1.127 0.229 0.846 0.020 -0.342 0.101 RESID 56 (V): 0.114 0.208 0.287 -0.682 0.754 -0.259 RESID 57 (Q): 1.412 0.082 0.023 -0.364 -0.587 0.102 RESID 58 (L): 4.198 -0.081 0.945 -0.192 0.982 0.518 RESID 59 (A): -0.992 0.317 0.720 -0.551 0.122 -0.264 RESID 60 (Q): 0.970 0.229 -0.551 -0.897 -0.063 0.367 RESID 61 (Q): 1.805 0.142 -0.522 -0.528 0.437 0.586 RESID 62 (Q): 0.560 0.045 -0.654 -0.763 0.531 0.101 RESID 63 (A): -0.309 0.103 0.136 -0.636 0.312 -0.125 RESID 64 (A): 1.193 0.010 0.100 -0.106 -0.741 0.238 RESID 65 (L): 1.365 -0.008 0.422 0.277 -0.557 0.278 RESID 66 (Q): 5.385 0.333 0.022 -0.818 2.358 0.011 RESID 67 (K): 2.465 -0.019 -0.320 0.389 1.514 -0.173 RESID 68 (Q): 2.788 0.041 -0.149 0.555 2.627 0.097 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 65 Average Difference: -0.081 +/- 1.936 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 68 Average Difference: -0.032 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 0.805 ppm Count: 67 Average Difference: -0.217 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 0.745 ppm Count: 67 Average Difference: -0.048 +/- 0.750 ppm DATA CS_STAT_INFO CB RMS: 0.950 ppm Count: 66 Average Difference: -0.033 +/- 0.957 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 65 Average Difference: -0.106 +/- 0.363 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.538 -0.091 RESID 2 (Q): C 176.144 176.144 175.275 0.869 RESID 2 (Q): CA 56.209 56.209 55.803 0.406 RESID 2 (Q): CB 29.459 29.459 30.266 -0.807 RESID 3 (Q): N 122.052 122.052 119.624 2.428 RESID 3 (Q): HA 4.323 4.323 4.041 0.282 RESID 3 (Q): C 176.988 176.988 175.888 1.100 RESID 3 (Q): CA 57.403 57.403 56.791 0.612 RESID 3 (Q): CB 29.239 29.239 28.466 0.773 RESID 3 (Q): H 8.780 8.780 8.710 0.070 RESID 4 (K): N 121.855 121.855 117.991 3.864 RESID 4 (K): HA 4.004 4.004 4.218 -0.214 RESID 4 (K): C 177.638 177.638 178.266 -0.628 RESID 4 (K): CA 60.239 60.239 58.629 1.610 RESID 4 (K): CB 32.699 32.699 32.489 0.210 RESID 4 (K): H 8.528 8.528 8.498 0.030 RESID 5 (Q): N 116.397 116.397 117.883 -1.486 RESID 5 (Q): HA 3.941 3.941 3.833 0.108 RESID 5 (Q): C 178.761 178.761 177.975 0.786 RESID 5 (Q): CA 59.349 59.349 59.291 0.058 RESID 5 (Q): CB 27.950 27.950 28.293 -0.343 RESID 5 (Q): H 8.223 8.223 8.714 -0.491 RESID 6 (Q): N 119.262 119.262 119.027 0.235 RESID 6 (Q): HA 4.128 4.128 4.041 0.087 RESID 6 (Q): C 179.018 179.018 178.606 0.412 RESID 6 (Q): CA 59.089 59.089 58.740 0.349 RESID 6 (Q): CB 28.710 28.710 28.292 0.418 RESID 6 (Q): H 7.848 7.848 8.268 -0.420 RESID 7 (I): N 121.296 121.296 120.234 1.062 RESID 7 (I): HA 3.583 3.583 3.729 -0.146 RESID 7 (I): C 177.833 177.833 177.767 0.066 RESID 7 (I): CA 65.129 65.129 64.457 0.672 RESID 7 (I): CB 38.206 38.206 37.943 0.263 RESID 7 (I): H 8.095 8.095 7.530 0.565 RESID 8 (M): N 117.603 117.603 119.462 -1.859 RESID 8 (M): HA 3.985 3.985 3.728 0.257 RESID 8 (M): C 177.355 177.355 178.382 -1.027 RESID 8 (M): CA 59.932 59.932 59.634 0.298 RESID 8 (M): CB 32.721 32.721 31.932 0.789 RESID 8 (M): H 8.672 8.672 7.455 1.217 RESID 9 (A): N 118.774 118.774 121.092 -2.318 RESID 9 (A): HA 4.046 4.046 3.965 0.081 RESID 9 (A): C 180.546 180.546 179.208 1.338 RESID 9 (A): CA 55.385 55.385 55.046 0.339 RESID 9 (A): CB 17.898 17.898 18.043 -0.145 RESID 9 (A): H 7.795 7.795 8.373 -0.578 RESID 10 (A): N 120.854 120.854 121.710 -0.856 RESID 10 (A): HA 4.205 4.205 3.967 0.238 RESID 10 (A): C 181.200 181.200 179.655 1.545 RESID 10 (A): CA 55.012 55.012 54.857 0.155 RESID 10 (A): CB 19.261 19.261 18.434 0.827 RESID 10 (A): H 7.438 7.438 7.646 -0.208 RESID 11 (L): N 120.775 120.775 118.130 2.645 RESID 11 (L): HA 3.748 3.748 3.750 -0.002 RESID 11 (L): C 179.041 179.041 179.036 0.005 RESID 11 (L): CA 58.346 58.346 57.456 0.890 RESID 11 (L): CB 39.977 39.977 41.697 -1.720 RESID 11 (L): H 8.757 8.757 7.923 0.834 RESID 12 (N): N 116.313 116.313 117.835 -1.522 RESID 12 (N): HA 4.564 4.564 4.427 0.137 RESID 12 (N): C 178.900 178.900 177.658 1.242 RESID 12 (N): CA 54.065 54.065 55.696 -1.631 RESID 12 (N): CB 36.993 36.993 38.689 -1.696 RESID 12 (N): H 8.850 8.850 8.536 0.314 RESID 13 (S): N 114.747 114.747 115.283 -0.536 RESID 13 (S): HA 4.370 4.370 4.167 0.203 RESID 13 (S): C 176.515 176.515 176.560 -0.045 RESID 13 (S): CA 61.141 61.141 61.778 -0.637 RESID 13 (S): CB 63.044 63.044 62.849 0.195 RESID 13 (S): H 7.672 7.672 8.072 -0.400 RESID 14 (Q): N 119.954 119.954 117.495 2.459 RESID 14 (Q): HA 4.218 4.218 4.181 0.037 RESID 14 (Q): C 178.208 178.208 176.858 1.350 RESID 14 (Q): CA 57.749 57.749 57.683 0.066 RESID 14 (Q): CB 28.700 28.700 28.663 0.037 RESID 14 (Q): H 7.573 7.573 7.630 -0.057 RESID 15 (T): N 107.493 107.493 108.359 -0.866 RESID 15 (T): HA 3.899 3.899 4.256 -0.357 RESID 15 (T): C 174.683 174.683 174.685 -0.002 RESID 15 (T): CA 61.551 61.551 61.111 0.440 RESID 15 (T): CB 69.226 69.226 69.709 -0.483 RESID 15 (T): H 7.741 7.741 7.317 0.424 RESID 16 (A): N 124.034 124.034 125.989 -1.955 RESID 16 (A): HA 4.135 4.135 4.068 0.067 RESID 16 (A): C 179.899 179.899 178.959 0.940 RESID 16 (A): CA 56.207 56.207 55.519 0.688 RESID 16 (A): CB 18.724 18.724 17.697 1.027 RESID 16 (A): H 6.873 6.873 7.660 -0.787 RESID 17 (V): N 117.150 117.150 117.885 -0.735 RESID 17 (V): HA 3.714 3.714 3.767 -0.053 RESID 17 (V): C 178.537 178.537 177.148 1.389 RESID 17 (V): CA 66.508 66.508 64.718 1.790 RESID 17 (V): CB 31.693 31.693 31.731 -0.038 RESID 17 (V): H 8.162 8.162 8.345 -0.183 RESID 18 (Q): N 119.489 119.489 120.152 -0.663 RESID 18 (Q): HA 4.057 4.057 4.012 0.045 RESID 18 (Q): C 180.429 180.429 178.015 2.414 RESID 18 (Q): CA 59.699 59.699 58.955 0.745 RESID 18 (Q): CB 29.186 29.186 28.347 0.839 RESID 18 (Q): H 8.451 8.451 7.967 0.484 RESID 19 (F): N 117.940 117.940 118.008 -0.068 RESID 19 (F): HA 4.830 4.830 4.407 0.423 RESID 19 (F): C 177.858 177.858 178.156 -0.298 RESID 19 (F): CA 57.029 57.029 59.427 -2.398 RESID 19 (F): CB 35.905 35.905 38.332 -2.427 RESID 19 (F): H 8.924 8.924 8.306 0.618 RESID 20 (Q): N 120.297 120.297 120.457 -0.160 RESID 20 (Q): HA 4.106 4.106 3.960 0.146 RESID 20 (Q): C 178.986 178.986 178.341 0.645 RESID 20 (Q): CA 59.563 59.563 59.659 -0.096 RESID 20 (Q): CB 27.895 27.895 28.529 -0.634 RESID 20 (Q): H 8.264 8.264 7.964 0.300 RESID 21 (Q): N 118.595 118.595 118.845 -0.250 RESID 21 (Q): HA 4.082 4.082 4.037 0.045 RESID 21 (Q): C 178.806 178.806 178.649 0.157 RESID 21 (Q): CA 59.170 59.170 58.922 0.248 RESID 21 (Q): CB 28.196 28.196 28.795 -0.599 RESID 21 (Q): H 8.527 8.527 8.127 0.400 RESID 22 (Y): N 119.594 119.594 120.951 -1.357 RESID 22 (Y): HA 4.247 4.247 4.102 0.145 RESID 22 (Y): C 177.789 177.789 176.989 0.800 RESID 22 (Y): CA 61.712 61.712 60.940 0.772 RESID 22 (Y): CB 38.724 38.724 38.540 0.184 RESID 22 (Y): H 7.843 7.843 7.857 -0.014 RESID 23 (A): N 120.663 120.663 121.124 -0.461 RESID 23 (A): HA 3.857 3.857 3.747 0.110 RESID 23 (A): C 179.319 179.319 178.615 0.704 RESID 23 (A): CA 55.589 55.589 54.891 0.698 RESID 23 (A): CB 18.482 18.482 18.171 0.311 RESID 23 (A): H 8.612 8.612 8.692 -0.080 RESID 24 (A): N 119.002 119.002 119.529 -0.527 RESID 24 (A): HA 3.938 3.938 4.107 -0.169 RESID 24 (A): C 178.987 178.987 178.549 0.438 RESID 24 (A): CA 54.317 54.317 54.224 0.093 RESID 24 (A): CB 17.891 17.891 18.465 -0.574 RESID 24 (A): H 8.168 8.168 7.822 0.346 RESID 25 (Q): N 115.599 115.599 116.281 -0.682 RESID 25 (Q): HA 4.004 4.004 4.052 -0.048 RESID 25 (Q): C 177.818 177.818 177.487 0.331 RESID 25 (Q): CA 57.454 57.454 58.048 -0.594 RESID 25 (Q): CB 28.455 28.455 28.744 -0.289 RESID 25 (Q): H 7.300 7.300 7.519 -0.219 RESID 26 (Q): N 116.989 116.989 116.993 -0.004 RESID 26 (Q): HA 3.704 3.704 3.917 -0.213 RESID 26 (Q): C 175.979 175.979 175.932 0.047 RESID 26 (Q): CA 56.788 56.788 57.004 -0.216 RESID 26 (Q): CB 29.080 29.080 29.887 -0.807 RESID 26 (Q): H 7.401 7.401 7.210 0.191 RESID 27 (Y): N 114.712 114.712 117.707 -2.995 RESID 27 (Y): HA 5.078 5.078 4.974 0.104 RESID 27 (Y): C 172.931 172.931 173.676 -0.745 RESID 27 (Y): CA 55.167 55.167 54.206 0.961 RESID 27 (Y): CB 39.660 39.660 38.221 1.439 RESID 27 (Y): H 7.675 7.675 8.254 -0.579 RESID 28 (P): HA 4.362 4.362 4.548 -0.186 RESID 28 (P): C 179.333 179.333 178.015 1.318 RESID 28 (P): CA 64.394 64.394 63.802 0.592 RESID 28 (P): CB 31.254 31.254 32.098 -0.844 RESID 29 (G): N 110.091 110.091 112.769 -2.678 RESID 29 (G): C 173.218 173.218 174.278 -1.060 RESID 29 (G): CA 45.912 45.912 45.244 0.668 RESID 29 (G): H 8.826 8.826 8.907 -0.081 RESID 30 (N): N 118.603 118.603 121.252 -2.649 RESID 30 (N): HA 4.999 4.999 5.070 -0.071 RESID 30 (N): C 173.977 173.977 174.681 -0.704 RESID 30 (N): CA 51.185 51.185 51.611 -0.426 RESID 30 (N): CB 38.426 38.426 38.697 -0.271 RESID 30 (N): H 7.293 7.293 7.721 -0.428 RESID 31 (Y): N 125.240 125.240 125.755 -0.515 RESID 31 (Y): HA 3.898 3.898 4.300 -0.402 RESID 31 (Y): C 177.343 177.343 176.656 0.687 RESID 31 (Y): CA 61.811 61.811 62.290 -0.479 RESID 31 (Y): CB 38.357 38.357 38.962 -0.605 RESID 31 (Y): H 8.509 8.509 8.346 0.163 RESID 32 (E): N 118.993 118.993 116.545 2.448 RESID 32 (E): HA 3.900 3.900 3.753 0.147 RESID 32 (E): C 179.549 179.549 178.520 1.029 RESID 32 (E): CA 60.112 60.112 59.498 0.614 RESID 32 (E): CB 29.168 29.168 28.041 1.127 RESID 32 (E): H 8.714 8.714 8.753 -0.039 RESID 33 (Q): N 117.037 117.037 118.474 -1.437 RESID 33 (Q): HA 3.733 3.733 3.986 -0.253 RESID 33 (Q): C 179.119 179.119 178.734 0.385 RESID 33 (Q): CA 57.702 57.702 58.307 -0.605 RESID 33 (Q): CB 27.626 27.626 27.437 0.189 RESID 33 (Q): H 7.536 7.536 8.306 -0.770 RESID 34 (Q): N 117.723 117.723 119.667 -1.944 RESID 34 (Q): HA 3.811 3.811 4.121 -0.310 RESID 34 (Q): C 177.634 177.634 178.632 -0.998 RESID 34 (Q): CA 60.165 60.165 59.564 0.601 RESID 34 (Q): CB 27.501 27.501 28.448 -0.947 RESID 34 (Q): H 7.968 7.968 8.361 -0.393 RESID 35 (Q): N 115.293 115.293 118.648 -3.355 RESID 35 (Q): HA 3.791 3.791 4.031 -0.240 RESID 35 (Q): C 178.757 178.757 178.604 0.153 RESID 35 (Q): CA 58.610 58.610 58.314 0.296 RESID 35 (Q): CB 28.205 28.205 28.282 -0.077 RESID 35 (Q): H 7.870 7.870 7.570 0.300 RESID 36 (I): N 120.769 120.769 120.909 -0.140 RESID 36 (I): HA 3.564 3.564 3.667 -0.103 RESID 36 (I): C 178.273 178.273 178.108 0.165 RESID 36 (I): CA 65.236 65.236 65.197 0.039 RESID 36 (I): CB 38.373 38.373 37.745 0.628 RESID 36 (I): H 7.503 7.503 7.832 -0.329 RESID 37 (L): N 121.056 121.056 121.877 -0.821 RESID 37 (L): HA 4.309 4.309 4.097 0.212 RESID 37 (L): C 178.348 178.348 178.339 0.009 RESID 37 (L): CA 57.734 57.734 58.218 -0.484 RESID 37 (L): CB 41.516 41.516 41.883 -0.367 RESID 37 (L): H 7.678 7.678 8.016 -0.338 RESID 38 (I): N 119.334 119.334 119.297 0.037 RESID 38 (I): HA 3.341 3.341 3.412 -0.071 RESID 38 (I): C 177.371 177.371 177.897 -0.526 RESID 38 (I): CA 67.085 67.085 65.496 1.589 RESID 38 (I): CB 38.349 38.349 37.478 0.871 RESID 38 (I): H 8.702 8.702 8.130 0.572 RESID 39 (R): N 117.798 117.798 118.902 -1.104 RESID 39 (R): HA 4.215 4.215 3.942 0.273 RESID 39 (R): C 179.555 179.555 178.536 1.019 RESID 39 (R): CA 59.459 59.459 59.006 0.453 RESID 39 (R): CB 29.752 29.752 29.313 0.439 RESID 39 (R): H 7.739 7.739 8.088 -0.349 RESID 40 (Q): N 119.432 119.432 119.607 -0.175 RESID 40 (Q): HA 4.137 4.137 4.054 0.083 RESID 40 (Q): C 179.522 179.522 178.461 1.061 RESID 40 (Q): CA 59.260 59.260 59.002 0.258 RESID 40 (Q): CB 28.358 28.358 28.508 -0.150 RESID 40 (Q): H 7.811 7.811 7.670 0.141 RESID 41 (L): N 121.592 121.592 119.088 2.504 RESID 41 (L): HA 3.687 3.687 3.758 -0.071 RESID 41 (L): C 178.974 178.974 179.058 -0.084 RESID 41 (L): CA 57.963 57.963 57.408 0.555 RESID 41 (L): CB 39.852 39.852 40.797 -0.945 RESID 41 (L): H 8.648 8.648 8.240 0.408 RESID 42 (Q): N 119.054 119.054 118.909 0.145 RESID 42 (Q): HA 4.544 4.544 4.209 0.335 RESID 42 (Q): C 180.176 180.176 179.040 1.136 RESID 42 (Q): CA 59.234 59.234 59.530 -0.296 RESID 42 (Q): CB 27.920 27.920 28.780 -0.860 RESID 42 (Q): H 8.641 8.641 8.120 0.521 RESID 43 (E): N 121.517 121.517 119.390 2.127 RESID 43 (E): HA 4.236 4.236 4.120 0.116 RESID 43 (E): C 179.721 179.721 178.727 0.994 RESID 43 (E): CA 59.667 59.667 59.378 0.289 RESID 43 (E): CB 29.258 29.258 29.488 -0.231 RESID 43 (E): H 8.111 8.111 7.850 0.261 RESID 44 (Q): N 119.240 119.240 120.027 -0.787 RESID 44 (Q): HA 4.116 4.116 3.991 0.125 RESID 44 (Q): C 179.012 179.012 178.306 0.706 RESID 44 (Q): CA 59.149 59.149 59.175 -0.026 RESID 44 (Q): CB 28.854 28.854 28.710 0.144 RESID 44 (Q): H 8.372 8.372 8.456 -0.084 RESID 45 (H): N 121.705 121.705 118.955 2.750 RESID 45 (H): HA 4.280 4.280 4.402 -0.122 RESID 45 (H): C 176.395 176.395 177.594 -1.199 RESID 45 (H): CA 60.359 60.359 59.712 0.648 RESID 45 (H): CB 32.325 32.325 30.392 1.933 RESID 45 (H): H 9.472 9.472 8.456 1.016 RESID 46 (Y): N 119.039 119.039 121.142 -2.103 RESID 46 (Y): HA 3.849 3.849 4.383 -0.534 RESID 46 (Y): C 176.664 176.664 178.057 -1.393 RESID 46 (Y): CA 62.251 62.251 61.379 0.872 RESID 46 (Y): CB 37.672 37.672 38.483 -0.810 RESID 46 (Y): H 8.253 8.253 7.929 0.324 RESID 47 (Q): N 116.407 116.407 118.289 -1.882 RESID 47 (Q): HA 3.784 3.784 3.754 0.030 RESID 47 (Q): C 179.048 179.048 178.250 0.798 RESID 47 (Q): CA 58.949 58.949 59.259 -0.310 RESID 47 (Q): CB 28.181 28.181 28.418 -0.237 RESID 47 (Q): H 7.814 7.814 8.455 -0.641 RESID 48 (Q): N 119.803 119.803 120.099 -0.296 RESID 48 (Q): HA 3.977 3.977 4.012 -0.035 RESID 48 (Q): C 177.741 177.741 178.139 -0.398 RESID 48 (Q): CA 58.314 58.314 58.644 -0.330 RESID 48 (Q): CB 28.328 28.328 28.128 0.199 RESID 48 (Q): H 8.645 8.645 8.161 0.484 RESID 49 (Y): N 121.342 121.342 120.705 0.637 RESID 49 (Y): HA 3.640 3.640 4.191 -0.551 RESID 49 (Y): C 176.021 176.021 177.725 -1.704 RESID 49 (Y): CA 62.109 62.109 61.196 0.913 RESID 49 (Y): CB 38.907 38.907 38.367 0.540 RESID 49 (Y): H 9.105 9.105 7.978 1.127 RESID 50 (M): N 115.522 115.522 118.622 -3.100 RESID 50 (M): HA 4.040 4.040 3.792 0.248 RESID 50 (M): C 179.841 179.841 177.949 1.892 RESID 50 (M): CA 56.623 56.623 58.456 -1.833 RESID 50 (M): CB 30.099 30.099 32.252 -2.153 RESID 50 (M): H 8.060 8.060 8.203 -0.143 RESID 51 (Q): N 118.942 118.942 118.740 0.202 RESID 51 (Q): HA 4.065 4.065 3.989 0.076 RESID 51 (Q): C 178.707 178.707 178.375 0.332 RESID 51 (Q): CA 58.941 58.941 59.307 -0.366 RESID 51 (Q): CB 28.489 28.489 28.469 0.020 RESID 51 (Q): H 7.830 7.830 8.148 -0.318 RESID 52 (Q): N 119.210 119.210 120.545 -1.335 RESID 52 (Q): HA 4.057 4.057 4.070 -0.013 RESID 52 (Q): C 178.738 178.738 178.493 0.245 RESID 52 (Q): CA 58.749 58.749 58.665 0.084 RESID 52 (Q): CB 28.403 28.403 28.255 0.148 RESID 52 (Q): H 8.187 8.187 7.891 0.296 RESID 53 (L): N 121.233 121.233 119.678 1.555 RESID 53 (L): HA 3.841 3.841 3.870 -0.029 RESID 53 (L): C 179.191 179.191 178.691 0.500 RESID 53 (L): CA 57.745 57.745 57.296 0.449 RESID 53 (L): CB 41.866 41.866 41.560 0.306 RESID 53 (L): H 8.441 8.441 7.863 0.578 RESID 54 (Y): N 118.505 118.505 120.236 -1.731 RESID 54 (Y): HA 4.318 4.318 3.971 0.347 RESID 54 (Y): C 177.535 177.535 177.378 0.157 RESID 54 (Y): CA 60.477 60.477 61.721 -1.244 RESID 54 (Y): CB 37.786 37.786 38.093 -0.307 RESID 54 (Y): H 7.819 7.819 8.159 -0.340 RESID 55 (Q): N 117.299 117.299 118.258 -0.959 RESID 55 (Q): HA 3.899 3.899 3.656 0.243 RESID 55 (Q): C 179.041 179.041 178.394 0.647 RESID 55 (Q): CA 58.709 58.709 58.686 0.023 RESID 55 (Q): CB 28.215 28.215 28.710 -0.496 RESID 55 (Q): H 7.735 7.735 7.689 0.046 RESID 56 (V): N 120.879 120.879 120.758 0.121 RESID 56 (V): HA 3.792 3.792 3.647 0.145 RESID 56 (V): C 178.262 178.262 178.116 0.146 RESID 56 (V): CA 65.942 65.942 66.142 -0.200 RESID 56 (V): CB 31.879 31.879 30.796 1.083 RESID 56 (V): H 8.014 8.014 7.924 0.090 RESID 57 (Q): N 120.513 120.513 119.467 1.046 RESID 57 (Q): HA 4.060 4.060 3.983 0.077 RESID 57 (Q): C 178.772 178.772 178.897 -0.125 RESID 57 (Q): CA 58.616 58.616 59.206 -0.591 RESID 57 (Q): CB 27.985 27.985 28.424 -0.439 RESID 57 (Q): H 8.103 8.103 8.136 -0.033 RESID 58 (L): N 121.244 121.244 119.339 1.905 RESID 58 (L): HA 4.005 4.005 3.900 0.105 RESID 58 (L): C 179.134 179.134 178.583 0.551 RESID 58 (L): CA 57.506 57.506 57.250 0.256 RESID 58 (L): CB 41.803 41.803 41.265 0.538 RESID 58 (L): H 8.176 8.176 7.803 0.373 RESID 59 (A): N 121.608 121.608 122.067 -0.459 RESID 59 (A): HA 4.165 4.165 3.873 0.292 RESID 59 (A): C 180.497 180.497 179.798 0.699 RESID 59 (A): CA 54.582 54.582 55.243 -0.661 RESID 59 (A): CB 18.053 18.053 17.975 0.078 RESID 59 (A): H 7.833 7.833 8.102 -0.269 RESID 60 (Q): N 118.335 118.335 117.716 0.619 RESID 60 (Q): HA 4.148 4.148 3.926 0.222 RESID 60 (Q): C 178.334 178.334 178.893 -0.559 RESID 60 (Q): CA 57.977 57.977 58.892 -0.915 RESID 60 (Q): CB 28.435 28.435 28.560 -0.125 RESID 60 (Q): H 8.081 8.081 8.151 -0.070 RESID 61 (Q): N 120.206 120.206 119.111 1.095 RESID 61 (Q): HA 4.162 4.162 4.003 0.159 RESID 61 (Q): C 178.002 178.002 178.679 -0.677 RESID 61 (Q): CA 57.905 57.905 58.938 -1.033 RESID 61 (Q): CB 28.579 28.579 28.299 0.280 RESID 61 (Q): H 8.111 8.111 7.866 0.245 RESID 62 (Q): N 118.980 118.980 118.839 0.141 RESID 62 (Q): HA 4.129 4.129 4.057 0.072 RESID 62 (Q): C 177.624 177.624 178.306 -0.682 RESID 62 (Q): CA 57.636 57.636 58.616 -0.980 RESID 62 (Q): CB 28.636 28.636 28.535 0.101 RESID 62 (Q): H 8.203 8.203 8.307 -0.104 RESID 63 (A): N 122.712 122.712 122.053 0.659 RESID 63 (A): HA 4.206 4.206 4.107 0.099 RESID 63 (A): C 178.922 178.922 178.792 0.130 RESID 63 (A): CA 53.896 53.896 54.552 -0.656 RESID 63 (A): CB 18.459 18.459 18.212 0.247 RESID 63 (A): H 8.004 8.004 8.127 -0.123 RESID 64 (A): N 120.813 120.813 120.594 0.219 RESID 64 (A): HA 4.232 4.232 4.156 0.076 RESID 64 (A): C 178.732 178.732 178.985 -0.253 RESID 64 (A): CA 53.516 53.516 53.871 -0.355 RESID 64 (A): CB 18.630 18.630 19.226 -0.596 RESID 64 (A): H 7.837 7.837 7.668 0.169 RESID 65 (L): N 119.196 119.196 117.859 1.337 RESID 65 (L): HA 4.257 4.257 4.129 0.128 RESID 65 (L): C 178.038 178.038 177.664 0.374 RESID 65 (L): CA 55.822 55.822 55.919 -0.097 RESID 65 (L): CB 42.264 42.264 42.591 -0.327 RESID 65 (L): H 7.765 7.765 7.637 0.128 RESID 66 (Q): N 119.365 119.365 114.433 4.932 RESID 66 (Q): HA 4.275 4.275 3.951 0.324 RESID 66 (Q): C 176.120 176.120 175.632 0.488 RESID 66 (Q): CA 56.067 56.067 56.955 -0.888 RESID 66 (Q): CB 29.132 29.132 26.224 2.908 RESID 66 (Q): H 7.967 7.967 8.048 -0.081 RESID 67 (K): N 121.521 121.521 118.552 2.969 RESID 67 (K): HA 4.309 4.309 4.363 -0.054 RESID 67 (K): C 176.437 176.437 175.232 1.205 RESID 67 (K): CA 56.389 56.389 55.949 0.440 RESID 67 (K): CB 33.041 33.041 33.022 0.019 RESID 67 (K): H 8.053 8.053 8.060 -0.007 RESID 68 (Q): N 121.970 121.970 119.050 2.920 RESID 68 (Q): HA 4.339 4.339 4.429 -0.090 RESID 68 (Q): C 175.120 175.120 176.045 -0.925 RESID 68 (Q): CA 56.000 56.000 55.078 0.922 RESID 68 (Q): CB 29.498 29.498 28.242 1.256 RESID 68 (Q): H 8.314 8.314 8.059 0.255 N HA C CA CB H RESID 3 (Q): 2.428 0.282 1.100 0.612 0.773 0.070 RESID 4 (K): 3.864 -0.214 -0.628 1.610 0.210 0.030 RESID 5 (Q): -1.486 0.108 0.786 0.058 -0.343 -0.491 RESID 6 (Q): 0.235 0.087 0.412 0.349 0.418 -0.420 RESID 7 (I): 1.062 -0.146 0.066 0.672 0.263 0.565 RESID 8 (M): -1.859 0.257 -1.027 0.298 0.789 1.217 RESID 9 (A): -2.318 0.081 1.338 0.339 -0.145 -0.578 RESID 10 (A): -0.856 0.238 1.545 0.155 0.827 -0.208 RESID 11 (L): 2.645 -0.002 0.005 0.890 -1.720 0.834 RESID 12 (N): -1.522 0.137 1.242 -1.631 -1.696 0.314 RESID 13 (S): -0.536 0.203 -0.045 -0.637 0.195 -0.400 RESID 14 (Q): 2.459 0.037 1.350 0.066 0.037 -0.057 RESID 15 (T): -0.866 -0.357 -0.002 0.440 -0.483 0.424 RESID 16 (A): -1.955 0.067 0.940 0.688 1.027 -0.787 RESID 17 (V): -0.735 -0.053 1.389 1.790 -0.038 -0.183 RESID 18 (Q): -0.663 0.045 2.414 0.745 0.839 0.484 RESID 19 (F): -0.068 0.423 -0.298 -2.398 -2.427 0.618 RESID 20 (Q): -0.160 0.146 0.645 -0.096 -0.634 0.300 RESID 21 (Q): -0.250 0.045 0.157 0.248 -0.599 0.400 RESID 22 (Y): -1.357 0.145 0.800 0.772 0.184 -0.014 RESID 23 (A): -0.461 0.110 0.704 0.698 0.311 -0.080 RESID 24 (A): -0.527 -0.169 0.438 0.093 -0.574 0.346 RESID 25 (Q): -0.682 -0.048 0.331 -0.594 -0.289 -0.219 RESID 26 (Q): -0.004 -0.213 0.047 -0.216 -0.807 0.191 RESID 27 (Y): -2.995 0.104 -0.745 0.961 1.439 -0.579 RESID 28 (P): ----- -0.186 1.318 0.592 -0.844 ----- RESID 29 (G): -2.678 ----- -1.060 0.668 ----- -0.081 RESID 30 (N): -2.649 -0.071 -0.704 -0.426 -0.271 -0.428 RESID 31 (Y): -0.515 -0.402 0.687 -0.479 -0.605 0.163 RESID 32 (E): 2.448 0.147 1.029 0.614 1.127 -0.039 RESID 33 (Q): -1.437 -0.253 0.385 -0.605 0.189 -0.770 RESID 34 (Q): -1.944 -0.310 -0.998 0.601 -0.947 -0.393 RESID 35 (Q): -3.355 -0.240 0.153 0.296 -0.077 0.300 RESID 36 (I): -0.140 -0.103 0.165 0.039 0.628 -0.329 RESID 37 (L): -0.821 0.212 0.009 -0.484 -0.367 -0.338 RESID 38 (I): 0.037 -0.071 -0.526 1.589 0.871 0.572 RESID 39 (R): -1.104 0.273 1.019 0.453 0.439 -0.349 RESID 40 (Q): -0.175 0.083 1.061 0.258 -0.150 0.141 RESID 41 (L): 2.504 -0.071 -0.084 0.555 -0.945 0.408 RESID 42 (Q): 0.145 0.335 1.136 -0.296 -0.860 0.521 RESID 43 (E): 2.127 0.116 0.994 0.289 -0.231 0.261 RESID 44 (Q): -0.787 0.125 0.706 -0.026 0.144 -0.084 RESID 45 (H): 2.750 -0.122 -1.199 0.648 1.933 1.016 RESID 46 (Y): -2.103 -0.534 -1.393 0.872 -0.810 0.324 RESID 47 (Q): -1.882 0.030 0.798 -0.310 -0.237 -0.641 RESID 48 (Q): -0.296 -0.035 -0.398 -0.330 0.199 0.484 RESID 49 (Y): 0.637 -0.551 -1.704 0.913 0.540 1.127 RESID 50 (M): -3.100 0.248 1.892 -1.833 -2.153 -0.143 RESID 51 (Q): 0.202 0.076 0.332 -0.366 0.020 -0.318 RESID 52 (Q): -1.335 -0.013 0.245 0.084 0.148 0.296 RESID 53 (L): 1.555 -0.029 0.500 0.449 0.306 0.578 RESID 54 (Y): -1.731 0.347 0.157 -1.244 -0.307 -0.340 RESID 55 (Q): -0.959 0.243 0.647 0.023 -0.496 0.046 RESID 56 (V): 0.121 0.145 0.146 -0.200 1.083 0.090 RESID 57 (Q): 1.046 0.077 -0.125 -0.591 -0.439 -0.033 RESID 58 (L): 1.905 0.105 0.551 0.256 0.538 0.373 RESID 59 (A): -0.459 0.292 0.699 -0.661 0.078 -0.269 RESID 60 (Q): 0.619 0.222 -0.559 -0.915 -0.125 -0.070 RESID 61 (Q): 1.095 0.159 -0.677 -1.033 0.280 0.245 RESID 62 (Q): 0.141 0.072 -0.682 -0.980 0.101 -0.104 RESID 63 (A): 0.659 0.099 0.130 -0.656 0.247 -0.123 RESID 64 (A): 0.219 0.076 -0.253 -0.355 -0.596 0.169 RESID 65 (L): 1.337 0.128 0.374 -0.097 -0.327 0.128 RESID 66 (Q): 4.932 0.324 0.488 -0.888 2.908 -0.081 RESID 67 (K): 2.969 -0.054 1.205 0.440 0.019 -0.007 RESID 68 (Q): 2.920 -0.090 -0.925 0.922 1.256 0.255 DATA CS_STAT_INFO N RMS: 1.763 ppm Count: 65 Average Difference: 0.057 +/- 1.776 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 68 Average Difference: -0.039 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.869 ppm Count: 67 Average Difference: -0.289 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.773 ppm Count: 67 Average Difference: -0.061 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 0.866 ppm Count: 66 Average Difference: 0.015 +/- 0.873 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 65 Average Difference: -0.067 +/- 0.431 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.456 -0.009 RESID 2 (Q): C 176.144 176.144 174.880 1.264 RESID 2 (Q): CA 56.209 56.209 55.802 0.407 RESID 2 (Q): CB 29.459 29.459 28.061 1.398 RESID 3 (Q): N 122.052 122.052 120.227 1.825 RESID 3 (Q): HA 4.323 4.323 4.621 -0.298 RESID 3 (Q): C 176.988 176.988 176.184 0.804 RESID 3 (Q): CA 57.403 57.403 54.925 2.478 RESID 3 (Q): CB 29.239 29.239 30.932 -1.693 RESID 3 (Q): H 8.780 8.780 7.821 0.959 RESID 4 (K): N 121.855 121.855 117.352 4.503 RESID 4 (K): HA 4.004 4.004 3.956 0.048 RESID 4 (K): C 177.638 177.638 178.189 -0.551 RESID 4 (K): CA 60.239 60.239 59.767 0.472 RESID 4 (K): CB 32.699 32.699 30.824 1.875 RESID 4 (K): H 8.528 8.528 8.872 -0.344 RESID 5 (Q): N 116.397 116.397 118.236 -1.839 RESID 5 (Q): HA 3.941 3.941 4.021 -0.080 RESID 5 (Q): C 178.761 178.761 177.997 0.764 RESID 5 (Q): CA 59.349 59.349 58.660 0.689 RESID 5 (Q): CB 27.950 27.950 28.591 -0.641 RESID 5 (Q): H 8.223 8.223 8.326 -0.103 RESID 6 (Q): N 119.262 119.262 118.660 0.602 RESID 6 (Q): HA 4.128 4.128 4.122 0.006 RESID 6 (Q): C 179.018 179.018 178.426 0.592 RESID 6 (Q): CA 59.089 59.089 58.867 0.222 RESID 6 (Q): CB 28.710 28.710 27.817 0.893 RESID 6 (Q): H 7.848 7.848 8.826 -0.978 RESID 7 (I): N 121.296 121.296 120.326 0.970 RESID 7 (I): HA 3.583 3.583 3.696 -0.113 RESID 7 (I): C 177.833 177.833 178.202 -0.369 RESID 7 (I): CA 65.129 65.129 64.931 0.198 RESID 7 (I): CB 38.206 38.206 37.649 0.557 RESID 7 (I): H 8.095 8.095 7.364 0.731 RESID 8 (M): N 117.603 117.603 118.738 -1.135 RESID 8 (M): HA 3.985 3.985 4.089 -0.104 RESID 8 (M): C 177.355 177.355 178.285 -0.930 RESID 8 (M): CA 59.932 59.932 59.501 0.431 RESID 8 (M): CB 32.721 32.721 32.153 0.568 RESID 8 (M): H 8.672 8.672 8.126 0.546 RESID 9 (A): N 118.774 118.774 121.692 -2.918 RESID 9 (A): HA 4.046 4.046 4.013 0.033 RESID 9 (A): C 180.546 180.546 179.180 1.366 RESID 9 (A): CA 55.385 55.385 55.148 0.237 RESID 9 (A): CB 17.898 17.898 17.869 0.029 RESID 9 (A): H 7.795 7.795 8.301 -0.506 RESID 10 (A): N 120.854 120.854 121.294 -0.440 RESID 10 (A): HA 4.205 4.205 4.032 0.173 RESID 10 (A): C 181.200 181.200 179.554 1.646 RESID 10 (A): CA 55.012 55.012 54.600 0.412 RESID 10 (A): CB 19.261 19.261 18.465 0.796 RESID 10 (A): H 7.438 7.438 7.724 -0.286 RESID 11 (L): N 120.775 120.775 118.617 2.158 RESID 11 (L): HA 3.748 3.748 3.747 0.001 RESID 11 (L): C 179.041 179.041 179.013 0.028 RESID 11 (L): CA 58.346 58.346 57.528 0.818 RESID 11 (L): CB 39.977 39.977 41.621 -1.644 RESID 11 (L): H 8.757 8.757 8.151 0.606 RESID 12 (N): N 116.313 116.313 118.235 -1.922 RESID 12 (N): HA 4.564 4.564 4.497 0.067 RESID 12 (N): C 178.900 178.900 177.939 0.961 RESID 12 (N): CA 54.065 54.065 55.639 -1.574 RESID 12 (N): CB 36.993 36.993 37.789 -0.796 RESID 12 (N): H 8.850 8.850 8.591 0.259 RESID 13 (S): N 114.747 114.747 115.092 -0.345 RESID 13 (S): HA 4.370 4.370 4.154 0.216 RESID 13 (S): C 176.515 176.515 175.500 1.015 RESID 13 (S): CA 61.141 61.141 61.389 -0.249 RESID 13 (S): CB 63.044 63.044 62.980 0.064 RESID 13 (S): H 7.672 7.672 7.771 -0.099 RESID 14 (Q): N 119.954 119.954 116.882 3.072 RESID 14 (Q): HA 4.218 4.218 4.227 -0.009 RESID 14 (Q): C 178.208 178.208 176.841 1.367 RESID 14 (Q): CA 57.749 57.749 57.862 -0.113 RESID 14 (Q): CB 28.700 28.700 29.311 -0.611 RESID 14 (Q): H 7.573 7.573 7.557 0.016 RESID 15 (T): N 107.493 107.493 108.867 -1.374 RESID 15 (T): HA 3.899 3.899 4.079 -0.180 RESID 15 (T): C 174.683 174.683 175.091 -0.408 RESID 15 (T): CA 61.551 61.551 61.865 -0.314 RESID 15 (T): CB 69.226 69.226 68.914 0.312 RESID 15 (T): H 7.741 7.741 7.027 0.714 RESID 16 (A): N 124.034 124.034 126.612 -2.578 RESID 16 (A): HA 4.135 4.135 3.981 0.154 RESID 16 (A): C 179.899 179.899 178.807 1.092 RESID 16 (A): CA 56.207 56.207 55.585 0.622 RESID 16 (A): CB 18.724 18.724 17.795 0.929 RESID 16 (A): H 6.873 6.873 7.802 -0.929 RESID 17 (V): N 117.150 117.150 118.321 -1.171 RESID 17 (V): HA 3.714 3.714 3.736 -0.022 RESID 17 (V): C 178.537 178.537 177.221 1.316 RESID 17 (V): CA 66.508 66.508 64.582 1.927 RESID 17 (V): CB 31.693 31.693 31.444 0.249 RESID 17 (V): H 8.162 8.162 8.272 -0.110 RESID 18 (Q): N 119.489 119.489 120.413 -0.924 RESID 18 (Q): HA 4.057 4.057 4.088 -0.031 RESID 18 (Q): C 180.429 180.429 178.617 1.812 RESID 18 (Q): CA 59.699 59.699 59.183 0.516 RESID 18 (Q): CB 29.186 29.186 28.538 0.648 RESID 18 (Q): H 8.451 8.451 7.998 0.453 RESID 19 (F): N 117.940 117.940 117.722 0.218 RESID 19 (F): HA 4.830 4.830 4.555 0.275 RESID 19 (F): C 177.858 177.858 178.061 -0.203 RESID 19 (F): CA 57.029 57.029 57.557 -0.528 RESID 19 (F): CB 35.905 35.905 38.386 -2.481 RESID 19 (F): H 8.924 8.924 8.654 0.270 RESID 20 (Q): N 120.297 120.297 120.654 -0.357 RESID 20 (Q): HA 4.106 4.106 3.949 0.157 RESID 20 (Q): C 178.986 178.986 178.263 0.723 RESID 20 (Q): CA 59.563 59.563 59.974 -0.410 RESID 20 (Q): CB 27.895 27.895 28.514 -0.619 RESID 20 (Q): H 8.264 8.264 8.233 0.031 RESID 21 (Q): N 118.595 118.595 118.146 0.449 RESID 21 (Q): HA 4.082 4.082 4.085 -0.003 RESID 21 (Q): C 178.806 178.806 178.623 0.183 RESID 21 (Q): CA 59.170 59.170 58.605 0.564 RESID 21 (Q): CB 28.196 28.196 28.801 -0.605 RESID 21 (Q): H 8.527 8.527 7.779 0.748 RESID 22 (Y): N 119.594 119.594 121.265 -1.671 RESID 22 (Y): HA 4.247 4.247 4.268 -0.021 RESID 22 (Y): C 177.789 177.789 177.002 0.787 RESID 22 (Y): CA 61.712 61.712 60.557 1.155 RESID 22 (Y): CB 38.724 38.724 38.574 0.150 RESID 22 (Y): H 7.843 7.843 7.665 0.178 RESID 23 (A): N 120.663 120.663 121.387 -0.724 RESID 23 (A): HA 3.857 3.857 3.827 0.030 RESID 23 (A): C 179.319 179.319 178.587 0.732 RESID 23 (A): CA 55.589 55.589 54.848 0.741 RESID 23 (A): CB 18.482 18.482 18.276 0.206 RESID 23 (A): H 8.612 8.612 8.558 0.054 RESID 24 (A): N 119.002 119.002 119.403 -0.401 RESID 24 (A): HA 3.938 3.938 4.229 -0.291 RESID 24 (A): C 178.987 178.987 178.254 0.733 RESID 24 (A): CA 54.317 54.317 53.787 0.530 RESID 24 (A): CB 17.891 17.891 18.491 -0.599 RESID 24 (A): H 8.168 8.168 7.972 0.196 RESID 25 (Q): N 115.599 115.599 116.099 -0.500 RESID 25 (Q): HA 4.004 4.004 4.063 -0.059 RESID 25 (Q): C 177.818 177.818 177.216 0.602 RESID 25 (Q): CA 57.454 57.454 57.776 -0.322 RESID 25 (Q): CB 28.455 28.455 28.619 -0.164 RESID 25 (Q): H 7.300 7.300 7.463 -0.163 RESID 26 (Q): N 116.989 116.989 116.729 0.260 RESID 26 (Q): HA 3.704 3.704 3.918 -0.214 RESID 26 (Q): C 175.979 175.979 175.975 0.004 RESID 26 (Q): CA 56.788 56.788 57.068 -0.280 RESID 26 (Q): CB 29.080 29.080 30.608 -1.528 RESID 26 (Q): H 7.401 7.401 7.186 0.215 RESID 27 (Y): N 114.712 114.712 117.500 -2.788 RESID 27 (Y): HA 5.078 5.078 4.989 0.089 RESID 27 (Y): C 172.931 172.931 173.564 -0.633 RESID 27 (Y): CA 55.167 55.167 54.545 0.622 RESID 27 (Y): CB 39.660 39.660 38.338 1.322 RESID 27 (Y): H 7.675 7.675 8.283 -0.608 RESID 28 (P): HA 4.362 4.362 4.470 -0.108 RESID 28 (P): C 179.333 179.333 177.904 1.429 RESID 28 (P): CA 64.394 64.394 63.629 0.765 RESID 28 (P): CB 31.254 31.254 32.158 -0.904 RESID 29 (G): N 110.091 110.091 112.123 -2.032 RESID 29 (G): C 173.218 173.218 174.036 -0.818 RESID 29 (G): CA 45.912 45.912 45.216 0.696 RESID 29 (G): H 8.826 8.826 8.893 -0.067 RESID 30 (N): N 118.603 118.603 120.491 -1.888 RESID 30 (N): HA 4.999 4.999 5.086 -0.087 RESID 30 (N): C 173.977 173.977 174.567 -0.590 RESID 30 (N): CA 51.185 51.185 51.566 -0.381 RESID 30 (N): CB 38.426 38.426 39.188 -0.762 RESID 30 (N): H 7.293 7.293 7.703 -0.410 RESID 31 (Y): N 125.240 125.240 125.843 -0.603 RESID 31 (Y): HA 3.898 3.898 4.079 -0.181 RESID 31 (Y): C 177.343 177.343 176.290 1.053 RESID 31 (Y): CA 61.811 61.811 62.599 -0.788 RESID 31 (Y): CB 38.357 38.357 38.850 -0.493 RESID 31 (Y): H 8.509 8.509 8.793 -0.284 RESID 32 (E): N 118.993 118.993 116.609 2.384 RESID 32 (E): HA 3.900 3.900 3.646 0.254 RESID 32 (E): C 179.549 179.549 178.466 1.083 RESID 32 (E): CA 60.112 60.112 59.377 0.735 RESID 32 (E): CB 29.168 29.168 27.997 1.171 RESID 32 (E): H 8.714 8.714 8.638 0.076 RESID 33 (Q): N 117.037 117.037 118.435 -1.398 RESID 33 (Q): HA 3.733 3.733 3.896 -0.163 RESID 33 (Q): C 179.119 179.119 178.689 0.430 RESID 33 (Q): CA 57.702 57.702 58.328 -0.626 RESID 33 (Q): CB 27.626 27.626 27.374 0.252 RESID 33 (Q): H 7.536 7.536 8.243 -0.707 RESID 34 (Q): N 117.723 117.723 119.281 -1.558 RESID 34 (Q): HA 3.811 3.811 4.138 -0.327 RESID 34 (Q): C 177.634 177.634 178.601 -0.967 RESID 34 (Q): CA 60.165 60.165 59.487 0.678 RESID 34 (Q): CB 27.501 27.501 28.497 -0.996 RESID 34 (Q): H 7.968 7.968 8.447 -0.479 RESID 35 (Q): N 115.293 115.293 118.574 -3.281 RESID 35 (Q): HA 3.791 3.791 4.096 -0.305 RESID 35 (Q): C 178.757 178.757 178.605 0.152 RESID 35 (Q): CA 58.610 58.610 57.982 0.628 RESID 35 (Q): CB 28.205 28.205 28.185 0.020 RESID 35 (Q): H 7.870 7.870 7.523 0.347 RESID 36 (I): N 120.769 120.769 121.162 -0.393 RESID 36 (I): HA 3.564 3.564 3.665 -0.101 RESID 36 (I): C 178.273 178.273 178.125 0.148 RESID 36 (I): CA 65.236 65.236 65.278 -0.042 RESID 36 (I): CB 38.373 38.373 37.777 0.596 RESID 36 (I): H 7.503 7.503 7.689 -0.186 RESID 37 (L): N 121.056 121.056 121.358 -0.302 RESID 37 (L): HA 4.309 4.309 4.103 0.206 RESID 37 (L): C 178.348 178.348 178.320 0.028 RESID 37 (L): CA 57.734 57.734 58.017 -0.283 RESID 37 (L): CB 41.516 41.516 41.784 -0.268 RESID 37 (L): H 7.678 7.678 7.918 -0.240 RESID 38 (I): N 119.334 119.334 119.139 0.195 RESID 38 (I): HA 3.341 3.341 3.604 -0.263 RESID 38 (I): C 177.371 177.371 178.116 -0.745 RESID 38 (I): CA 67.085 67.085 65.738 1.347 RESID 38 (I): CB 38.349 38.349 37.638 0.711 RESID 38 (I): H 8.702 8.702 8.049 0.653 RESID 39 (R): N 117.798 117.798 118.559 -0.761 RESID 39 (R): HA 4.215 4.215 3.872 0.343 RESID 39 (R): C 179.555 179.555 178.714 0.841 RESID 39 (R): CA 59.459 59.459 60.260 -0.801 RESID 39 (R): CB 29.752 29.752 29.906 -0.154 RESID 39 (R): H 7.739 7.739 8.005 -0.266 RESID 40 (Q): N 119.432 119.432 119.635 -0.203 RESID 40 (Q): HA 4.137 4.137 4.145 -0.008 RESID 40 (Q): C 179.522 179.522 178.481 1.041 RESID 40 (Q): CA 59.260 59.260 58.584 0.676 RESID 40 (Q): CB 28.358 28.358 28.041 0.317 RESID 40 (Q): H 7.811 7.811 7.700 0.111 RESID 41 (L): N 121.592 121.592 119.806 1.786 RESID 41 (L): HA 3.687 3.687 3.901 -0.214 RESID 41 (L): C 178.974 178.974 179.556 -0.582 RESID 41 (L): CA 57.963 57.963 58.008 -0.045 RESID 41 (L): CB 39.852 39.852 41.184 -1.332 RESID 41 (L): H 8.648 8.648 8.180 0.468 RESID 42 (Q): N 119.054 119.054 118.446 0.608 RESID 42 (Q): HA 4.544 4.544 4.203 0.341 RESID 42 (Q): C 180.176 180.176 178.960 1.216 RESID 42 (Q): CA 59.234 59.234 59.492 -0.258 RESID 42 (Q): CB 27.920 27.920 28.780 -0.860 RESID 42 (Q): H 8.641 8.641 8.485 0.156 RESID 43 (E): N 121.517 121.517 118.967 2.550 RESID 43 (E): HA 4.236 4.236 4.015 0.221 RESID 43 (E): C 179.721 179.721 178.693 1.028 RESID 43 (E): CA 59.667 59.667 59.244 0.423 RESID 43 (E): CB 29.258 29.258 29.480 -0.222 RESID 43 (E): H 8.111 8.111 7.974 0.137 RESID 44 (Q): N 119.240 119.240 119.016 0.224 RESID 44 (Q): HA 4.116 4.116 4.135 -0.019 RESID 44 (Q): C 179.012 179.012 178.952 0.060 RESID 44 (Q): CA 59.149 59.149 58.821 0.328 RESID 44 (Q): CB 28.854 28.854 28.857 -0.003 RESID 44 (Q): H 8.372 8.372 7.857 0.515 RESID 45 (H): N 121.705 121.705 118.885 2.820 RESID 45 (H): HA 4.280 4.280 4.435 -0.155 RESID 45 (H): C 176.395 176.395 177.294 -0.899 RESID 45 (H): CA 60.359 60.359 59.137 1.222 RESID 45 (H): CB 32.325 32.325 30.205 2.120 RESID 45 (H): H 9.472 9.472 8.490 0.982 RESID 46 (Y): N 119.039 119.039 121.597 -2.558 RESID 46 (Y): HA 3.849 3.849 4.155 -0.306 RESID 46 (Y): C 176.664 176.664 177.504 -0.840 RESID 46 (Y): CA 62.251 62.251 62.044 0.207 RESID 46 (Y): CB 37.672 37.672 38.314 -0.642 RESID 46 (Y): H 8.253 8.253 8.018 0.235 RESID 47 (Q): N 116.407 116.407 117.056 -0.649 RESID 47 (Q): HA 3.784 3.784 3.953 -0.169 RESID 47 (Q): C 179.048 179.048 178.564 0.484 RESID 47 (Q): CA 58.949 58.949 59.035 -0.086 RESID 47 (Q): CB 28.181 28.181 27.860 0.321 RESID 47 (Q): H 7.814 7.814 8.002 -0.188 RESID 48 (Q): N 119.803 119.803 120.449 -0.646 RESID 48 (Q): HA 3.977 3.977 4.060 -0.083 RESID 48 (Q): C 177.741 177.741 178.398 -0.657 RESID 48 (Q): CA 58.314 58.314 59.062 -0.748 RESID 48 (Q): CB 28.328 28.328 28.382 -0.054 RESID 48 (Q): H 8.645 8.645 7.689 0.956 RESID 49 (Y): N 121.342 121.342 121.037 0.305 RESID 49 (Y): HA 3.640 3.640 4.101 -0.461 RESID 49 (Y): C 176.021 176.021 177.645 -1.624 RESID 49 (Y): CA 62.109 62.109 61.748 0.361 RESID 49 (Y): CB 38.907 38.907 38.430 0.477 RESID 49 (Y): H 9.105 9.105 8.015 1.090 RESID 50 (M): N 115.522 115.522 118.624 -3.102 RESID 50 (M): HA 4.040 4.040 3.812 0.228 RESID 50 (M): C 179.841 179.841 178.094 1.747 RESID 50 (M): CA 56.623 56.623 58.482 -1.859 RESID 50 (M): CB 30.099 30.099 32.355 -2.256 RESID 50 (M): H 8.060 8.060 8.239 -0.179 RESID 51 (Q): N 118.942 118.942 118.437 0.505 RESID 51 (Q): HA 4.065 4.065 3.909 0.156 RESID 51 (Q): C 178.707 178.707 178.302 0.405 RESID 51 (Q): CA 58.941 58.941 59.200 -0.259 RESID 51 (Q): CB 28.489 28.489 28.649 -0.161 RESID 51 (Q): H 7.830 7.830 8.222 -0.392 RESID 52 (Q): N 119.210 119.210 120.021 -0.811 RESID 52 (Q): HA 4.057 4.057 4.045 0.012 RESID 52 (Q): C 178.738 178.738 178.411 0.327 RESID 52 (Q): CA 58.749 58.749 58.243 0.506 RESID 52 (Q): CB 28.403 28.403 28.169 0.234 RESID 52 (Q): H 8.187 8.187 7.763 0.424 RESID 53 (L): N 121.233 121.233 119.723 1.510 RESID 53 (L): HA 3.841 3.841 3.848 -0.007 RESID 53 (L): C 179.191 179.191 178.726 0.465 RESID 53 (L): CA 57.745 57.745 57.498 0.247 RESID 53 (L): CB 41.866 41.866 41.456 0.410 RESID 53 (L): H 8.441 8.441 7.980 0.461 RESID 54 (Y): N 118.505 118.505 119.970 -1.465 RESID 54 (Y): HA 4.318 4.318 4.019 0.299 RESID 54 (Y): C 177.535 177.535 177.243 0.292 RESID 54 (Y): CA 60.477 60.477 61.541 -1.064 RESID 54 (Y): CB 37.786 37.786 37.988 -0.202 RESID 54 (Y): H 7.819 7.819 7.735 0.084 RESID 55 (Q): N 117.299 117.299 118.587 -1.288 RESID 55 (Q): HA 3.899 3.899 3.474 0.425 RESID 55 (Q): C 179.041 179.041 178.245 0.796 RESID 55 (Q): CA 58.709 58.709 58.762 -0.053 RESID 55 (Q): CB 28.215 28.215 28.626 -0.411 RESID 55 (Q): H 7.735 7.735 7.605 0.130 RESID 56 (V): N 120.879 120.879 120.671 0.208 RESID 56 (V): HA 3.792 3.792 3.580 0.212 RESID 56 (V): C 178.262 178.262 177.844 0.418 RESID 56 (V): CA 65.942 65.942 66.428 -0.486 RESID 56 (V): CB 31.879 31.879 31.111 0.768 RESID 56 (V): H 8.014 8.014 8.149 -0.135 RESID 57 (Q): N 120.513 120.513 119.588 0.925 RESID 57 (Q): HA 4.060 4.060 3.914 0.146 RESID 57 (Q): C 178.772 178.772 178.709 0.063 RESID 57 (Q): CA 58.616 58.616 59.475 -0.859 RESID 57 (Q): CB 27.985 27.985 28.643 -0.658 RESID 57 (Q): H 8.103 8.103 7.939 0.164 RESID 58 (L): N 121.244 121.244 119.545 1.699 RESID 58 (L): HA 4.005 4.005 3.887 0.118 RESID 58 (L): C 179.134 179.134 178.595 0.539 RESID 58 (L): CA 57.506 57.506 57.446 0.060 RESID 58 (L): CB 41.803 41.803 41.339 0.465 RESID 58 (L): H 8.176 8.176 7.850 0.326 RESID 59 (A): N 121.608 121.608 121.517 0.091 RESID 59 (A): HA 4.165 4.165 3.855 0.310 RESID 59 (A): C 180.497 180.497 179.909 0.588 RESID 59 (A): CA 54.582 54.582 55.117 -0.534 RESID 59 (A): CB 18.053 18.053 17.949 0.104 RESID 59 (A): H 7.833 7.833 8.152 -0.319 RESID 60 (Q): N 118.335 118.335 117.658 0.677 RESID 60 (Q): HA 4.148 4.148 3.930 0.218 RESID 60 (Q): C 178.334 178.334 178.883 -0.549 RESID 60 (Q): CA 57.977 57.977 58.809 -0.832 RESID 60 (Q): CB 28.435 28.435 28.581 -0.146 RESID 60 (Q): H 8.081 8.081 7.825 0.256 RESID 61 (Q): N 120.206 120.206 118.726 1.480 RESID 61 (Q): HA 4.162 4.162 4.004 0.158 RESID 61 (Q): C 178.002 178.002 178.851 -0.849 RESID 61 (Q): CA 57.905 57.905 58.788 -0.883 RESID 61 (Q): CB 28.579 28.579 28.358 0.221 RESID 61 (Q): H 8.111 8.111 7.845 0.266 RESID 62 (Q): N 118.980 118.980 117.736 1.244 RESID 62 (Q): HA 4.129 4.129 4.045 0.084 RESID 62 (Q): C 177.624 177.624 178.255 -0.631 RESID 62 (Q): CA 57.636 57.636 58.734 -1.098 RESID 62 (Q): CB 28.636 28.636 28.450 0.186 RESID 62 (Q): H 8.203 8.203 8.456 -0.253 RESID 63 (A): N 122.712 122.712 120.775 1.937 RESID 63 (A): HA 4.206 4.206 4.123 0.083 RESID 63 (A): C 178.922 178.922 178.258 0.664 RESID 63 (A): CA 53.896 53.896 54.126 -0.230 RESID 63 (A): CB 18.459 18.459 18.262 0.197 RESID 63 (A): H 8.004 8.004 7.866 0.138 RESID 64 (A): N 120.813 120.813 120.561 0.252 RESID 64 (A): HA 4.232 4.232 4.203 0.029 RESID 64 (A): C 178.732 178.732 178.483 0.249 RESID 64 (A): CA 53.516 53.516 53.787 -0.271 RESID 64 (A): CB 18.630 18.630 19.342 -0.712 RESID 64 (A): H 7.837 7.837 7.555 0.282 RESID 65 (L): N 119.196 119.196 118.962 0.234 RESID 65 (L): HA 4.257 4.257 4.209 0.048 RESID 65 (L): C 178.038 178.038 177.769 0.269 RESID 65 (L): CA 55.822 55.822 55.868 -0.047 RESID 65 (L): CB 42.264 42.264 42.747 -0.483 RESID 65 (L): H 7.765 7.765 7.602 0.163 RESID 66 (Q): N 119.365 119.365 114.247 5.118 RESID 66 (Q): HA 4.275 4.275 3.888 0.387 RESID 66 (Q): C 176.120 176.120 174.741 1.379 RESID 66 (Q): CA 56.067 56.067 56.992 -0.925 RESID 66 (Q): CB 29.132 29.132 26.236 2.896 RESID 66 (Q): H 7.967 7.967 8.021 -0.054 RESID 67 (K): N 121.521 121.521 119.475 2.046 RESID 67 (K): HA 4.309 4.309 4.430 -0.121 RESID 67 (K): C 176.437 176.437 175.351 1.086 RESID 67 (K): CA 56.389 56.389 55.978 0.410 RESID 67 (K): CB 33.041 33.041 33.824 -0.783 RESID 67 (K): H 8.053 8.053 8.027 0.026 RESID 68 (Q): N 121.970 121.970 121.352 0.618 RESID 68 (Q): HA 4.339 4.339 3.997 0.342 RESID 68 (Q): C 175.120 175.120 175.698 -0.578 RESID 68 (Q): CA 56.000 56.000 56.614 -0.614 RESID 68 (Q): CB 29.498 29.498 27.434 2.064 RESID 68 (Q): H 8.314 8.314 8.616 -0.302 N HA C CA CB H RESID 3 (Q): 1.825 -0.298 0.804 2.478 -1.693 0.959 RESID 4 (K): 4.503 0.048 -0.551 0.472 1.875 -0.344 RESID 5 (Q): -1.839 -0.080 0.764 0.689 -0.641 -0.103 RESID 6 (Q): 0.602 0.006 0.592 0.222 0.893 -0.978 RESID 7 (I): 0.970 -0.113 -0.369 0.198 0.557 0.731 RESID 8 (M): -1.135 -0.104 -0.930 0.431 0.568 0.546 RESID 9 (A): -2.918 0.033 1.366 0.237 0.029 -0.506 RESID 10 (A): -0.440 0.173 1.646 0.412 0.796 -0.286 RESID 11 (L): 2.158 0.001 0.028 0.818 -1.644 0.606 RESID 12 (N): -1.922 0.067 0.961 -1.574 -0.796 0.259 RESID 13 (S): -0.345 0.216 1.015 -0.249 0.064 -0.099 RESID 14 (Q): 3.072 -0.009 1.367 -0.113 -0.611 0.016 RESID 15 (T): -1.374 -0.180 -0.408 -0.314 0.312 0.714 RESID 16 (A): -2.578 0.154 1.092 0.622 0.929 -0.929 RESID 17 (V): -1.171 -0.022 1.316 1.927 0.249 -0.110 RESID 18 (Q): -0.924 -0.031 1.812 0.516 0.648 0.453 RESID 19 (F): 0.218 0.275 -0.203 -0.528 -2.481 0.270 RESID 20 (Q): -0.357 0.157 0.723 -0.410 -0.619 0.031 RESID 21 (Q): 0.449 -0.003 0.183 0.564 -0.605 0.748 RESID 22 (Y): -1.671 -0.021 0.787 1.155 0.150 0.178 RESID 23 (A): -0.724 0.030 0.732 0.741 0.206 0.054 RESID 24 (A): -0.401 -0.291 0.733 0.530 -0.599 0.196 RESID 25 (Q): -0.500 -0.059 0.602 -0.322 -0.164 -0.163 RESID 26 (Q): 0.260 -0.214 0.004 -0.280 -1.528 0.215 RESID 27 (Y): -2.788 0.089 -0.633 0.622 1.322 -0.608 RESID 28 (P): ----- -0.108 1.429 0.765 -0.904 ----- RESID 29 (G): -2.032 ----- -0.818 0.696 ----- -0.067 RESID 30 (N): -1.888 -0.087 -0.590 -0.381 -0.762 -0.410 RESID 31 (Y): -0.603 -0.181 1.053 -0.788 -0.493 -0.284 RESID 32 (E): 2.384 0.254 1.083 0.735 1.171 0.076 RESID 33 (Q): -1.398 -0.163 0.430 -0.626 0.252 -0.707 RESID 34 (Q): -1.558 -0.327 -0.967 0.678 -0.996 -0.479 RESID 35 (Q): -3.281 -0.305 0.152 0.628 0.020 0.347 RESID 36 (I): -0.393 -0.101 0.148 -0.042 0.596 -0.186 RESID 37 (L): -0.302 0.206 0.028 -0.283 -0.268 -0.240 RESID 38 (I): 0.195 -0.263 -0.745 1.347 0.711 0.653 RESID 39 (R): -0.761 0.343 0.841 -0.801 -0.154 -0.266 RESID 40 (Q): -0.203 -0.008 1.041 0.676 0.317 0.111 RESID 41 (L): 1.786 -0.214 -0.582 -0.045 -1.332 0.468 RESID 42 (Q): 0.608 0.341 1.216 -0.258 -0.860 0.156 RESID 43 (E): 2.550 0.221 1.028 0.423 -0.222 0.137 RESID 44 (Q): 0.224 -0.019 0.060 0.328 -0.003 0.515 RESID 45 (H): 2.820 -0.155 -0.899 1.222 2.120 0.982 RESID 46 (Y): -2.558 -0.306 -0.840 0.207 -0.642 0.235 RESID 47 (Q): -0.649 -0.169 0.484 -0.086 0.321 -0.188 RESID 48 (Q): -0.646 -0.083 -0.657 -0.748 -0.054 0.956 RESID 49 (Y): 0.305 -0.461 -1.624 0.361 0.477 1.090 RESID 50 (M): -3.102 0.228 1.747 -1.859 -2.256 -0.179 RESID 51 (Q): 0.505 0.156 0.405 -0.259 -0.161 -0.392 RESID 52 (Q): -0.811 0.012 0.327 0.506 0.234 0.424 RESID 53 (L): 1.510 -0.007 0.465 0.247 0.410 0.461 RESID 54 (Y): -1.465 0.299 0.292 -1.064 -0.202 0.084 RESID 55 (Q): -1.288 0.425 0.796 -0.053 -0.411 0.130 RESID 56 (V): 0.208 0.212 0.418 -0.486 0.768 -0.135 RESID 57 (Q): 0.925 0.146 0.063 -0.859 -0.658 0.164 RESID 58 (L): 1.699 0.118 0.539 0.060 0.465 0.326 RESID 59 (A): 0.091 0.310 0.588 -0.534 0.104 -0.319 RESID 60 (Q): 0.677 0.218 -0.549 -0.832 -0.146 0.256 RESID 61 (Q): 1.480 0.158 -0.849 -0.883 0.221 0.266 RESID 62 (Q): 1.244 0.084 -0.631 -1.098 0.186 -0.253 RESID 63 (A): 1.937 0.083 0.664 -0.230 0.197 0.138 RESID 64 (A): 0.252 0.029 0.249 -0.271 -0.712 0.282 RESID 65 (L): 0.234 0.048 0.269 -0.047 -0.483 0.163 RESID 66 (Q): 5.118 0.387 1.379 -0.925 2.896 -0.054 RESID 67 (K): 2.046 -0.121 1.086 0.410 -0.783 0.026 RESID 68 (Q): 0.618 0.342 -0.578 -0.614 2.064 -0.302 DATA CS_STAT_INFO N RMS: 1.725 ppm Count: 65 Average Difference: 0.008 +/- 1.739 ppm DATA CS_STAT_INFO HA RMS: 0.201 ppm Count: 68 Average Difference: -0.029 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 0.858 ppm Count: 67 Average Difference: -0.338 +/- 0.795 ppm DATA CS_STAT_INFO CA RMS: 0.756 ppm Count: 67 Average Difference: -0.067 +/- 0.759 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 66 Average Difference: 0.005 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 65 Average Difference: -0.090 +/- 0.442 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.493 -0.046 RESID 2 (Q): C 176.144 176.144 176.691 -0.547 RESID 2 (Q): CA 56.209 56.209 55.630 0.579 RESID 2 (Q): CB 29.459 29.459 29.632 -0.173 RESID 3 (Q): N 122.052 122.052 122.580 -0.528 RESID 3 (Q): HA 4.323 4.323 4.218 0.105 RESID 3 (Q): C 176.988 176.988 176.363 0.625 RESID 3 (Q): CA 57.403 57.403 56.358 1.045 RESID 3 (Q): CB 29.239 29.239 26.464 2.775 RESID 3 (Q): H 8.780 8.780 8.934 -0.154 RESID 4 (K): N 121.855 121.855 120.807 1.048 RESID 4 (K): HA 4.004 4.004 4.100 -0.096 RESID 4 (K): C 177.638 177.638 178.216 -0.578 RESID 4 (K): CA 60.239 60.239 59.672 0.567 RESID 4 (K): CB 32.699 32.699 32.459 0.240 RESID 4 (K): H 8.528 8.528 8.485 0.043 RESID 5 (Q): N 116.397 116.397 117.678 -1.281 RESID 5 (Q): HA 3.941 3.941 3.990 -0.049 RESID 5 (Q): C 178.761 178.761 178.230 0.531 RESID 5 (Q): CA 59.349 59.349 58.694 0.655 RESID 5 (Q): CB 27.950 27.950 27.975 -0.025 RESID 5 (Q): H 8.223 8.223 8.517 -0.294 RESID 6 (Q): N 119.262 119.262 118.593 0.669 RESID 6 (Q): HA 4.128 4.128 4.094 0.034 RESID 6 (Q): C 179.018 179.018 178.597 0.421 RESID 6 (Q): CA 59.089 59.089 58.452 0.637 RESID 6 (Q): CB 28.710 28.710 28.285 0.425 RESID 6 (Q): H 7.848 7.848 7.742 0.106 RESID 7 (I): N 121.296 121.296 120.629 0.667 RESID 7 (I): HA 3.583 3.583 3.743 -0.160 RESID 7 (I): C 177.833 177.833 177.913 -0.080 RESID 7 (I): CA 65.129 65.129 64.524 0.605 RESID 7 (I): CB 38.206 38.206 37.881 0.325 RESID 7 (I): H 8.095 8.095 7.536 0.559 RESID 8 (M): N 117.603 117.603 118.960 -1.357 RESID 8 (M): HA 3.985 3.985 3.857 0.128 RESID 8 (M): C 177.355 177.355 178.181 -0.826 RESID 8 (M): CA 59.932 59.932 59.290 0.642 RESID 8 (M): CB 32.721 32.721 31.991 0.730 RESID 8 (M): H 8.672 8.672 7.762 0.910 RESID 9 (A): N 118.774 118.774 121.683 -2.909 RESID 9 (A): HA 4.046 4.046 3.883 0.163 RESID 9 (A): C 180.546 180.546 179.054 1.492 RESID 9 (A): CA 55.385 55.385 55.135 0.250 RESID 9 (A): CB 17.898 17.898 18.012 -0.114 RESID 9 (A): H 7.795 7.795 8.272 -0.477 RESID 10 (A): N 120.854 120.854 121.366 -0.512 RESID 10 (A): HA 4.205 4.205 4.014 0.191 RESID 10 (A): C 181.200 181.200 179.707 1.493 RESID 10 (A): CA 55.012 55.012 54.893 0.119 RESID 10 (A): CB 19.261 19.261 18.255 1.006 RESID 10 (A): H 7.438 7.438 7.578 -0.140 RESID 11 (L): N 120.775 120.775 118.225 2.550 RESID 11 (L): HA 3.748 3.748 3.795 -0.047 RESID 11 (L): C 179.041 179.041 179.483 -0.442 RESID 11 (L): CA 58.346 58.346 57.656 0.691 RESID 11 (L): CB 39.977 39.977 41.477 -1.500 RESID 11 (L): H 8.757 8.757 7.983 0.774 RESID 12 (N): N 116.313 116.313 118.314 -2.001 RESID 12 (N): HA 4.564 4.564 4.501 0.063 RESID 12 (N): C 178.900 178.900 177.794 1.106 RESID 12 (N): CA 54.065 54.065 55.608 -1.543 RESID 12 (N): CB 36.993 36.993 37.676 -0.683 RESID 12 (N): H 8.850 8.850 8.621 0.229 RESID 13 (S): N 114.747 114.747 115.431 -0.684 RESID 13 (S): HA 4.370 4.370 4.178 0.192 RESID 13 (S): C 176.515 176.515 176.190 0.325 RESID 13 (S): CA 61.141 61.141 61.183 -0.042 RESID 13 (S): CB 63.044 63.044 62.982 0.062 RESID 13 (S): H 7.672 7.672 7.777 -0.105 RESID 14 (Q): N 119.954 119.954 117.196 2.758 RESID 14 (Q): HA 4.218 4.218 4.195 0.023 RESID 14 (Q): C 178.208 178.208 177.563 0.645 RESID 14 (Q): CA 57.749 57.749 57.511 0.237 RESID 14 (Q): CB 28.700 28.700 28.895 -0.195 RESID 14 (Q): H 7.573 7.573 7.518 0.055 RESID 15 (T): N 107.493 107.493 107.737 -0.244 RESID 15 (T): HA 3.899 3.899 4.271 -0.372 RESID 15 (T): C 174.683 174.683 174.937 -0.254 RESID 15 (T): CA 61.551 61.551 61.435 0.116 RESID 15 (T): CB 69.226 69.226 69.465 -0.239 RESID 15 (T): H 7.741 7.741 7.383 0.358 RESID 16 (A): N 124.034 124.034 125.937 -1.903 RESID 16 (A): HA 4.135 4.135 4.015 0.120 RESID 16 (A): C 179.899 179.899 178.939 0.960 RESID 16 (A): CA 56.207 56.207 55.585 0.622 RESID 16 (A): CB 18.724 18.724 17.747 0.977 RESID 16 (A): H 6.873 6.873 7.789 -0.916 RESID 17 (V): N 117.150 117.150 118.532 -1.382 RESID 17 (V): HA 3.714 3.714 3.765 -0.051 RESID 17 (V): C 178.537 178.537 177.232 1.305 RESID 17 (V): CA 66.508 66.508 65.240 1.268 RESID 17 (V): CB 31.693 31.693 31.036 0.657 RESID 17 (V): H 8.162 8.162 8.345 -0.183 RESID 18 (Q): N 119.489 119.489 120.236 -0.747 RESID 18 (Q): HA 4.057 4.057 4.045 0.012 RESID 18 (Q): C 180.429 180.429 178.631 1.798 RESID 18 (Q): CA 59.699 59.699 59.236 0.463 RESID 18 (Q): CB 29.186 29.186 28.403 0.783 RESID 18 (Q): H 8.451 8.451 8.104 0.347 RESID 19 (F): N 117.940 117.940 118.328 -0.388 RESID 19 (F): HA 4.830 4.830 4.509 0.321 RESID 19 (F): C 177.858 177.858 178.009 -0.151 RESID 19 (F): CA 57.029 57.029 58.251 -1.222 RESID 19 (F): CB 35.905 35.905 38.326 -2.421 RESID 19 (F): H 8.924 8.924 8.548 0.376 RESID 20 (Q): N 120.297 120.297 121.044 -0.747 RESID 20 (Q): HA 4.106 4.106 3.951 0.155 RESID 20 (Q): C 178.986 178.986 178.280 0.706 RESID 20 (Q): CA 59.563 59.563 59.826 -0.263 RESID 20 (Q): CB 27.895 27.895 28.649 -0.754 RESID 20 (Q): H 8.264 8.264 8.392 -0.128 RESID 21 (Q): N 118.595 118.595 117.820 0.775 RESID 21 (Q): HA 4.082 4.082 4.051 0.031 RESID 21 (Q): C 178.806 178.806 178.686 0.120 RESID 21 (Q): CA 59.170 59.170 58.821 0.349 RESID 21 (Q): CB 28.196 28.196 28.569 -0.373 RESID 21 (Q): H 8.527 8.527 7.941 0.586 RESID 22 (Y): N 119.594 119.594 121.344 -1.750 RESID 22 (Y): HA 4.247 4.247 4.098 0.149 RESID 22 (Y): C 177.789 177.789 177.061 0.728 RESID 22 (Y): CA 61.712 61.712 60.972 0.740 RESID 22 (Y): CB 38.724 38.724 38.432 0.291 RESID 22 (Y): H 7.843 7.843 7.719 0.124 RESID 23 (A): N 120.663 120.663 121.188 -0.525 RESID 23 (A): HA 3.857 3.857 3.688 0.169 RESID 23 (A): C 179.319 179.319 178.707 0.612 RESID 23 (A): CA 55.589 55.589 54.882 0.707 RESID 23 (A): CB 18.482 18.482 18.255 0.227 RESID 23 (A): H 8.612 8.612 8.751 -0.139 RESID 24 (A): N 119.002 119.002 119.593 -0.591 RESID 24 (A): HA 3.938 3.938 4.072 -0.134 RESID 24 (A): C 178.987 178.987 178.918 0.069 RESID 24 (A): CA 54.317 54.317 54.402 -0.085 RESID 24 (A): CB 17.891 17.891 18.511 -0.620 RESID 24 (A): H 8.168 8.168 8.181 -0.013 RESID 25 (Q): N 115.599 115.599 116.073 -0.474 RESID 25 (Q): HA 4.004 4.004 4.063 -0.059 RESID 25 (Q): C 177.818 177.818 177.275 0.543 RESID 25 (Q): CA 57.454 57.454 57.874 -0.420 RESID 25 (Q): CB 28.455 28.455 28.762 -0.307 RESID 25 (Q): H 7.300 7.300 7.520 -0.220 RESID 26 (Q): N 116.989 116.989 116.907 0.082 RESID 26 (Q): HA 3.704 3.704 3.960 -0.256 RESID 26 (Q): C 175.979 175.979 176.096 -0.117 RESID 26 (Q): CA 56.788 56.788 56.719 0.069 RESID 26 (Q): CB 29.080 29.080 30.272 -1.192 RESID 26 (Q): H 7.401 7.401 7.221 0.180 RESID 27 (Y): N 114.712 114.712 118.265 -3.553 RESID 27 (Y): HA 5.078 5.078 4.969 0.109 RESID 27 (Y): C 172.931 172.931 173.686 -0.755 RESID 27 (Y): CA 55.167 55.167 54.211 0.956 RESID 27 (Y): CB 39.660 39.660 38.138 1.522 RESID 27 (Y): H 7.675 7.675 8.177 -0.502 RESID 28 (P): HA 4.362 4.362 4.509 -0.147 RESID 28 (P): C 179.333 179.333 177.788 1.545 RESID 28 (P): CA 64.394 64.394 63.903 0.491 RESID 28 (P): CB 31.254 31.254 32.457 -1.203 RESID 29 (G): N 110.091 110.091 113.271 -3.180 RESID 29 (G): C 173.218 173.218 174.553 -1.335 RESID 29 (G): CA 45.912 45.912 45.246 0.666 RESID 29 (G): H 8.826 8.826 8.694 0.132 RESID 30 (N): N 118.603 118.603 122.134 -3.531 RESID 30 (N): HA 4.999 4.999 5.020 -0.021 RESID 30 (N): C 173.977 173.977 174.935 -0.958 RESID 30 (N): CA 51.185 51.185 51.893 -0.708 RESID 30 (N): CB 38.426 38.426 38.217 0.209 RESID 30 (N): H 7.293 7.293 7.738 -0.445 RESID 31 (Y): N 125.240 125.240 126.093 -0.853 RESID 31 (Y): HA 3.898 3.898 4.114 -0.216 RESID 31 (Y): C 177.343 177.343 176.611 0.732 RESID 31 (Y): CA 61.811 61.811 62.276 -0.465 RESID 31 (Y): CB 38.357 38.357 38.865 -0.508 RESID 31 (Y): H 8.509 8.509 8.005 0.504 RESID 32 (E): N 118.993 118.993 116.726 2.267 RESID 32 (E): HA 3.900 3.900 3.715 0.185 RESID 32 (E): C 179.549 179.549 178.551 0.998 RESID 32 (E): CA 60.112 60.112 59.492 0.620 RESID 32 (E): CB 29.168 29.168 28.017 1.151 RESID 32 (E): H 8.714 8.714 8.763 -0.049 RESID 33 (Q): N 117.037 117.037 118.634 -1.597 RESID 33 (Q): HA 3.733 3.733 4.006 -0.273 RESID 33 (Q): C 179.119 179.119 178.758 0.361 RESID 33 (Q): CA 57.702 57.702 58.468 -0.766 RESID 33 (Q): CB 27.626 27.626 27.671 -0.045 RESID 33 (Q): H 7.536 7.536 8.302 -0.766 RESID 34 (Q): N 117.723 117.723 119.699 -1.976 RESID 34 (Q): HA 3.811 3.811 4.095 -0.284 RESID 34 (Q): C 177.634 177.634 178.650 -1.016 RESID 34 (Q): CA 60.165 60.165 59.575 0.590 RESID 34 (Q): CB 27.501 27.501 28.489 -0.988 RESID 34 (Q): H 7.968 7.968 8.582 -0.614 RESID 35 (Q): N 115.293 115.293 118.605 -3.312 RESID 35 (Q): HA 3.791 3.791 4.056 -0.265 RESID 35 (Q): C 178.757 178.757 178.628 0.129 RESID 35 (Q): CA 58.610 58.610 58.403 0.207 RESID 35 (Q): CB 28.205 28.205 28.315 -0.110 RESID 35 (Q): H 7.870 7.870 7.625 0.245 RESID 36 (I): N 120.769 120.769 121.057 -0.288 RESID 36 (I): HA 3.564 3.564 3.682 -0.118 RESID 36 (I): C 178.273 178.273 178.169 0.104 RESID 36 (I): CA 65.236 65.236 65.239 -0.003 RESID 36 (I): CB 38.373 38.373 37.762 0.611 RESID 36 (I): H 7.503 7.503 7.718 -0.215 RESID 37 (L): N 121.056 121.056 121.734 -0.678 RESID 37 (L): HA 4.309 4.309 4.081 0.228 RESID 37 (L): C 178.348 178.348 178.232 0.116 RESID 37 (L): CA 57.734 57.734 58.179 -0.445 RESID 37 (L): CB 41.516 41.516 41.717 -0.201 RESID 37 (L): H 7.678 7.678 8.394 -0.716 RESID 38 (I): N 119.334 119.334 119.443 -0.109 RESID 38 (I): HA 3.341 3.341 3.532 -0.191 RESID 38 (I): C 177.371 177.371 177.898 -0.527 RESID 38 (I): CA 67.085 67.085 65.889 1.196 RESID 38 (I): CB 38.349 38.349 37.627 0.722 RESID 38 (I): H 8.702 8.702 8.044 0.658 RESID 39 (R): N 117.798 117.798 120.371 -2.573 RESID 39 (R): HA 4.215 4.215 4.029 0.186 RESID 39 (R): C 179.555 179.555 178.629 0.926 RESID 39 (R): CA 59.459 59.459 59.265 0.194 RESID 39 (R): CB 29.752 29.752 29.705 0.047 RESID 39 (R): H 7.739 7.739 8.203 -0.464 RESID 40 (Q): N 119.432 119.432 119.509 -0.077 RESID 40 (Q): HA 4.137 4.137 4.135 0.002 RESID 40 (Q): C 179.522 179.522 178.625 0.897 RESID 40 (Q): CA 59.260 59.260 59.082 0.178 RESID 40 (Q): CB 28.358 28.358 28.608 -0.250 RESID 40 (Q): H 7.811 7.811 7.938 -0.127 RESID 41 (L): N 121.592 121.592 119.649 1.943 RESID 41 (L): HA 3.687 3.687 3.975 -0.288 RESID 41 (L): C 178.974 178.974 179.744 -0.770 RESID 41 (L): CA 57.963 57.963 57.564 0.399 RESID 41 (L): CB 39.852 39.852 41.142 -1.290 RESID 41 (L): H 8.648 8.648 8.435 0.213 RESID 42 (Q): N 119.054 119.054 119.177 -0.123 RESID 42 (Q): HA 4.544 4.544 4.282 0.262 RESID 42 (Q): C 180.176 180.176 178.928 1.248 RESID 42 (Q): CA 59.234 59.234 59.693 -0.459 RESID 42 (Q): CB 27.920 27.920 28.928 -1.008 RESID 42 (Q): H 8.641 8.641 8.772 -0.131 RESID 43 (E): N 121.517 121.517 119.783 1.734 RESID 43 (E): HA 4.236 4.236 4.138 0.098 RESID 43 (E): C 179.721 179.721 178.814 0.907 RESID 43 (E): CA 59.667 59.667 59.361 0.306 RESID 43 (E): CB 29.258 29.258 29.452 -0.194 RESID 43 (E): H 8.111 8.111 8.132 -0.021 RESID 44 (Q): N 119.240 119.240 120.227 -0.987 RESID 44 (Q): HA 4.116 4.116 3.983 0.133 RESID 44 (Q): C 179.012 179.012 178.723 0.289 RESID 44 (Q): CA 59.149 59.149 59.200 -0.051 RESID 44 (Q): CB 28.854 28.854 28.692 0.162 RESID 44 (Q): H 8.372 8.372 8.337 0.035 RESID 45 (H): N 121.705 121.705 118.066 3.639 RESID 45 (H): HA 4.280 4.280 4.439 -0.159 RESID 45 (H): C 176.395 176.395 177.643 -1.248 RESID 45 (H): CA 60.359 60.359 59.960 0.399 RESID 45 (H): CB 32.325 32.325 29.980 2.345 RESID 45 (H): H 9.472 9.472 8.248 1.224 RESID 46 (Y): N 119.039 119.039 121.666 -2.627 RESID 46 (Y): HA 3.849 3.849 4.234 -0.385 RESID 46 (Y): C 176.664 176.664 177.696 -1.032 RESID 46 (Y): CA 62.251 62.251 61.833 0.418 RESID 46 (Y): CB 37.672 37.672 38.325 -0.653 RESID 46 (Y): H 8.253 8.253 8.621 -0.368 RESID 47 (Q): N 116.407 116.407 118.026 -1.619 RESID 47 (Q): HA 3.784 3.784 3.819 -0.035 RESID 47 (Q): C 179.048 179.048 178.143 0.905 RESID 47 (Q): CA 58.949 58.949 59.218 -0.269 RESID 47 (Q): CB 28.181 28.181 28.380 -0.199 RESID 47 (Q): H 7.814 7.814 8.340 -0.526 RESID 48 (Q): N 119.803 119.803 120.241 -0.438 RESID 48 (Q): HA 3.977 3.977 3.991 -0.014 RESID 48 (Q): C 177.741 177.741 178.266 -0.525 RESID 48 (Q): CA 58.314 58.314 59.070 -0.756 RESID 48 (Q): CB 28.328 28.328 28.714 -0.386 RESID 48 (Q): H 8.645 8.645 7.608 1.037 RESID 49 (Y): N 121.342 121.342 121.194 0.148 RESID 49 (Y): HA 3.640 3.640 4.281 -0.641 RESID 49 (Y): C 176.021 176.021 177.872 -1.851 RESID 49 (Y): CA 62.109 62.109 61.322 0.787 RESID 49 (Y): CB 38.907 38.907 38.392 0.515 RESID 49 (Y): H 9.105 9.105 8.636 0.469 RESID 50 (M): N 115.522 115.522 118.552 -3.030 RESID 50 (M): HA 4.040 4.040 3.844 0.196 RESID 50 (M): C 179.841 179.841 178.049 1.792 RESID 50 (M): CA 56.623 56.623 58.598 -1.975 RESID 50 (M): CB 30.099 30.099 32.317 -2.218 RESID 50 (M): H 8.060 8.060 8.303 -0.243 RESID 51 (Q): N 118.942 118.942 117.805 1.137 RESID 51 (Q): HA 4.065 4.065 4.060 0.005 RESID 51 (Q): C 178.707 178.707 178.544 0.163 RESID 51 (Q): CA 58.941 58.941 58.535 0.406 RESID 51 (Q): CB 28.489 28.489 28.078 0.411 RESID 51 (Q): H 7.830 7.830 8.098 -0.268 RESID 52 (Q): N 119.210 119.210 120.742 -1.532 RESID 52 (Q): HA 4.057 4.057 4.033 0.024 RESID 52 (Q): C 178.738 178.738 178.478 0.260 RESID 52 (Q): CA 58.749 58.749 59.039 -0.290 RESID 52 (Q): CB 28.403 28.403 28.534 -0.131 RESID 52 (Q): H 8.187 8.187 8.213 -0.026 RESID 53 (L): N 121.233 121.233 119.280 1.953 RESID 53 (L): HA 3.841 3.841 3.839 0.002 RESID 53 (L): C 179.191 179.191 178.760 0.431 RESID 53 (L): CA 57.745 57.745 57.355 0.390 RESID 53 (L): CB 41.866 41.866 41.625 0.241 RESID 53 (L): H 8.441 8.441 8.006 0.435 RESID 54 (Y): N 118.505 118.505 120.018 -1.513 RESID 54 (Y): HA 4.318 4.318 3.974 0.344 RESID 54 (Y): C 177.535 177.535 177.380 0.155 RESID 54 (Y): CA 60.477 60.477 61.508 -1.031 RESID 54 (Y): CB 37.786 37.786 37.848 -0.062 RESID 54 (Y): H 7.819 7.819 7.871 -0.052 RESID 55 (Q): N 117.299 117.299 118.173 -0.874 RESID 55 (Q): HA 3.899 3.899 3.546 0.353 RESID 55 (Q): C 179.041 179.041 178.333 0.708 RESID 55 (Q): CA 58.709 58.709 58.574 0.135 RESID 55 (Q): CB 28.215 28.215 28.585 -0.370 RESID 55 (Q): H 7.735 7.735 7.564 0.171 RESID 56 (V): N 120.879 120.879 120.641 0.238 RESID 56 (V): HA 3.792 3.792 3.631 0.161 RESID 56 (V): C 178.262 178.262 178.077 0.185 RESID 56 (V): CA 65.942 65.942 66.098 -0.156 RESID 56 (V): CB 31.879 31.879 30.705 1.174 RESID 56 (V): H 8.014 8.014 7.673 0.341 RESID 57 (Q): N 120.513 120.513 119.499 1.014 RESID 57 (Q): HA 4.060 4.060 3.991 0.069 RESID 57 (Q): C 178.772 178.772 178.882 -0.110 RESID 57 (Q): CA 58.616 58.616 59.556 -0.940 RESID 57 (Q): CB 27.985 27.985 28.594 -0.609 RESID 57 (Q): H 8.103 8.103 8.008 0.095 RESID 58 (L): N 121.244 121.244 119.562 1.682 RESID 58 (L): HA 4.005 4.005 3.920 0.085 RESID 58 (L): C 179.134 179.134 178.604 0.530 RESID 58 (L): CA 57.506 57.506 57.368 0.138 RESID 58 (L): CB 41.803 41.803 41.330 0.473 RESID 58 (L): H 8.176 8.176 7.740 0.436 RESID 59 (A): N 121.608 121.608 121.926 -0.318 RESID 59 (A): HA 4.165 4.165 3.870 0.295 RESID 59 (A): C 180.497 180.497 179.908 0.589 RESID 59 (A): CA 54.582 54.582 55.202 -0.620 RESID 59 (A): CB 18.053 18.053 18.012 0.042 RESID 59 (A): H 7.833 7.833 8.141 -0.308 RESID 60 (Q): N 118.335 118.335 117.316 1.019 RESID 60 (Q): HA 4.148 4.148 3.977 0.171 RESID 60 (Q): C 178.334 178.334 178.827 -0.493 RESID 60 (Q): CA 57.977 57.977 58.713 -0.736 RESID 60 (Q): CB 28.435 28.435 28.657 -0.222 RESID 60 (Q): H 8.081 8.081 8.007 0.074 RESID 61 (Q): N 120.206 120.206 119.016 1.190 RESID 61 (Q): HA 4.162 4.162 3.986 0.176 RESID 61 (Q): C 178.002 178.002 178.488 -0.486 RESID 61 (Q): CA 57.905 57.905 59.215 -1.310 RESID 61 (Q): CB 28.579 28.579 28.568 0.011 RESID 61 (Q): H 8.111 8.111 8.223 -0.112 RESID 62 (Q): N 118.980 118.980 117.825 1.155 RESID 62 (Q): HA 4.129 4.129 4.152 -0.023 RESID 62 (Q): C 177.624 177.624 178.120 -0.496 RESID 62 (Q): CA 57.636 57.636 58.268 -0.632 RESID 62 (Q): CB 28.636 28.636 28.129 0.507 RESID 62 (Q): H 8.203 8.203 8.330 -0.127 RESID 63 (A): N 122.712 122.712 123.125 -0.413 RESID 63 (A): HA 4.206 4.206 4.080 0.126 RESID 63 (A): C 178.922 178.922 178.842 0.080 RESID 63 (A): CA 53.896 53.896 54.542 -0.646 RESID 63 (A): CB 18.459 18.459 18.073 0.386 RESID 63 (A): H 8.004 8.004 7.780 0.224 RESID 64 (A): N 120.813 120.813 119.772 1.041 RESID 64 (A): HA 4.232 4.232 4.085 0.147 RESID 64 (A): C 178.732 178.732 179.228 -0.496 RESID 64 (A): CA 53.516 53.516 53.761 -0.245 RESID 64 (A): CB 18.630 18.630 19.309 -0.679 RESID 64 (A): H 7.837 7.837 7.562 0.275 RESID 65 (L): N 119.196 119.196 119.524 -0.328 RESID 65 (L): HA 4.257 4.257 4.122 0.135 RESID 65 (L): C 178.038 178.038 177.753 0.285 RESID 65 (L): CA 55.822 55.822 56.046 -0.224 RESID 65 (L): CB 42.264 42.264 42.502 -0.238 RESID 65 (L): H 7.765 7.765 7.936 -0.171 RESID 66 (Q): N 119.365 119.365 114.997 4.368 RESID 66 (Q): HA 4.275 4.275 3.968 0.307 RESID 66 (Q): C 176.120 176.120 175.030 1.090 RESID 66 (Q): CA 56.067 56.067 56.823 -0.756 RESID 66 (Q): CB 29.132 29.132 26.405 2.727 RESID 66 (Q): H 7.967 7.967 7.952 0.015 RESID 67 (K): N 121.521 121.521 119.279 2.242 RESID 67 (K): HA 4.309 4.309 4.530 -0.221 RESID 67 (K): C 176.437 176.437 175.843 0.594 RESID 67 (K): CA 56.389 56.389 56.557 -0.168 RESID 67 (K): CB 33.041 33.041 33.394 -0.353 RESID 67 (K): H 8.053 8.053 8.160 -0.107 RESID 68 (Q): N 121.970 121.970 124.157 -2.187 RESID 68 (Q): HA 4.339 4.339 4.388 -0.049 RESID 68 (Q): C 175.120 175.120 175.996 -0.876 RESID 68 (Q): CA 56.000 56.000 56.051 -0.051 RESID 68 (Q): CB 29.498 29.498 27.604 1.894 RESID 68 (Q): H 8.314 8.314 8.713 -0.399 N HA C CA CB H RESID 3 (Q): -0.528 0.105 0.625 1.045 2.775 -0.154 RESID 4 (K): 1.048 -0.096 -0.578 0.567 0.240 0.043 RESID 5 (Q): -1.281 -0.049 0.531 0.655 -0.025 -0.294 RESID 6 (Q): 0.669 0.034 0.421 0.637 0.425 0.106 RESID 7 (I): 0.667 -0.160 -0.080 0.605 0.325 0.559 RESID 8 (M): -1.357 0.128 -0.826 0.642 0.730 0.910 RESID 9 (A): -2.909 0.163 1.492 0.250 -0.114 -0.477 RESID 10 (A): -0.512 0.191 1.493 0.119 1.006 -0.140 RESID 11 (L): 2.550 -0.047 -0.442 0.691 -1.500 0.774 RESID 12 (N): -2.001 0.063 1.106 -1.543 -0.683 0.229 RESID 13 (S): -0.684 0.192 0.325 -0.042 0.062 -0.105 RESID 14 (Q): 2.758 0.023 0.645 0.237 -0.195 0.055 RESID 15 (T): -0.244 -0.372 -0.254 0.116 -0.239 0.358 RESID 16 (A): -1.903 0.120 0.960 0.622 0.977 -0.916 RESID 17 (V): -1.382 -0.051 1.305 1.268 0.657 -0.183 RESID 18 (Q): -0.747 0.012 1.798 0.463 0.783 0.347 RESID 19 (F): -0.388 0.321 -0.151 -1.222 -2.421 0.376 RESID 20 (Q): -0.747 0.155 0.706 -0.263 -0.754 -0.128 RESID 21 (Q): 0.775 0.031 0.120 0.349 -0.373 0.586 RESID 22 (Y): -1.750 0.149 0.728 0.740 0.291 0.124 RESID 23 (A): -0.525 0.169 0.612 0.707 0.227 -0.139 RESID 24 (A): -0.591 -0.134 0.069 -0.085 -0.620 -0.013 RESID 25 (Q): -0.474 -0.059 0.543 -0.420 -0.307 -0.220 RESID 26 (Q): 0.082 -0.256 -0.117 0.069 -1.192 0.180 RESID 27 (Y): -3.553 0.109 -0.755 0.956 1.522 -0.502 RESID 28 (P): ----- -0.147 1.545 0.491 -1.203 ----- RESID 29 (G): -3.180 ----- -1.335 0.666 ----- 0.132 RESID 30 (N): -3.531 -0.021 -0.958 -0.708 0.209 -0.445 RESID 31 (Y): -0.853 -0.216 0.732 -0.465 -0.508 0.504 RESID 32 (E): 2.267 0.185 0.998 0.620 1.151 -0.049 RESID 33 (Q): -1.597 -0.273 0.361 -0.766 -0.045 -0.766 RESID 34 (Q): -1.976 -0.284 -1.016 0.590 -0.988 -0.614 RESID 35 (Q): -3.312 -0.265 0.129 0.207 -0.110 0.245 RESID 36 (I): -0.288 -0.118 0.104 -0.003 0.611 -0.215 RESID 37 (L): -0.678 0.228 0.116 -0.445 -0.201 -0.716 RESID 38 (I): -0.109 -0.191 -0.527 1.196 0.722 0.658 RESID 39 (R): -2.573 0.186 0.926 0.194 0.047 -0.464 RESID 40 (Q): -0.077 0.002 0.897 0.178 -0.250 -0.127 RESID 41 (L): 1.943 -0.288 -0.770 0.399 -1.290 0.213 RESID 42 (Q): -0.123 0.262 1.248 -0.459 -1.008 -0.131 RESID 43 (E): 1.734 0.098 0.907 0.306 -0.194 -0.021 RESID 44 (Q): -0.987 0.133 0.289 -0.051 0.162 0.035 RESID 45 (H): 3.639 -0.159 -1.248 0.399 2.345 1.224 RESID 46 (Y): -2.627 -0.385 -1.032 0.418 -0.653 -0.368 RESID 47 (Q): -1.619 -0.035 0.905 -0.269 -0.199 -0.526 RESID 48 (Q): -0.438 -0.014 -0.525 -0.756 -0.386 1.037 RESID 49 (Y): 0.148 -0.641 -1.851 0.787 0.515 0.469 RESID 50 (M): -3.030 0.196 1.792 -1.975 -2.218 -0.243 RESID 51 (Q): 1.137 0.005 0.163 0.406 0.411 -0.268 RESID 52 (Q): -1.532 0.024 0.260 -0.290 -0.131 -0.026 RESID 53 (L): 1.953 0.002 0.431 0.390 0.241 0.435 RESID 54 (Y): -1.513 0.344 0.155 -1.031 -0.062 -0.052 RESID 55 (Q): -0.874 0.353 0.708 0.135 -0.370 0.171 RESID 56 (V): 0.238 0.161 0.185 -0.156 1.174 0.341 RESID 57 (Q): 1.014 0.069 -0.110 -0.940 -0.609 0.095 RESID 58 (L): 1.682 0.085 0.530 0.138 0.473 0.436 RESID 59 (A): -0.318 0.295 0.589 -0.620 0.042 -0.308 RESID 60 (Q): 1.019 0.171 -0.493 -0.736 -0.222 0.074 RESID 61 (Q): 1.190 0.176 -0.486 -1.310 0.011 -0.112 RESID 62 (Q): 1.155 -0.023 -0.496 -0.632 0.507 -0.127 RESID 63 (A): -0.413 0.126 0.080 -0.646 0.386 0.224 RESID 64 (A): 1.041 0.147 -0.496 -0.245 -0.679 0.275 RESID 65 (L): -0.328 0.135 0.285 -0.224 -0.238 -0.171 RESID 66 (Q): 4.368 0.307 1.090 -0.756 2.727 0.015 RESID 67 (K): 2.242 -0.221 0.594 -0.168 -0.353 -0.107 RESID 68 (Q): -2.187 -0.049 -0.876 -0.051 1.894 -0.399 DATA CS_STAT_INFO N RMS: 1.748 ppm Count: 65 Average Difference: 0.314 +/- 1.733 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 68 Average Difference: -0.025 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.818 ppm Count: 67 Average Difference: -0.202 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 0.663 ppm Count: 67 Average Difference: -0.023 +/- 0.667 ppm DATA CS_STAT_INFO CB RMS: 0.945 ppm Count: 66 Average Difference: -0.048 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 65 Average Difference: -0.026 +/- 0.419 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.498 -0.051 RESID 2 (Q): C 176.144 176.144 175.574 0.570 RESID 2 (Q): CA 56.209 56.209 55.701 0.508 RESID 2 (Q): CB 29.459 29.459 29.378 0.081 RESID 3 (Q): N 122.052 122.052 124.494 -2.442 RESID 3 (Q): HA 4.323 4.323 4.568 -0.245 RESID 3 (Q): C 176.988 176.988 176.132 0.856 RESID 3 (Q): CA 57.403 57.403 55.505 1.898 RESID 3 (Q): CB 29.239 29.239 28.976 0.263 RESID 3 (Q): H 8.780 8.780 8.739 0.041 RESID 4 (K): N 121.855 121.855 121.401 0.454 RESID 4 (K): HA 4.004 4.004 4.062 -0.058 RESID 4 (K): C 177.638 177.638 178.137 -0.499 RESID 4 (K): CA 60.239 60.239 59.660 0.579 RESID 4 (K): CB 32.699 32.699 32.618 0.081 RESID 4 (K): H 8.528 8.528 8.575 -0.047 RESID 5 (Q): N 116.397 116.397 117.588 -1.191 RESID 5 (Q): HA 3.941 3.941 3.965 -0.024 RESID 5 (Q): C 178.761 178.761 178.543 0.218 RESID 5 (Q): CA 59.349 59.349 58.804 0.545 RESID 5 (Q): CB 27.950 27.950 27.427 0.523 RESID 5 (Q): H 8.223 8.223 8.378 -0.155 RESID 6 (Q): N 119.262 119.262 119.129 0.133 RESID 6 (Q): HA 4.128 4.128 4.086 0.042 RESID 6 (Q): C 179.018 179.018 178.419 0.599 RESID 6 (Q): CA 59.089 59.089 58.780 0.309 RESID 6 (Q): CB 28.710 28.710 28.381 0.329 RESID 6 (Q): H 7.848 7.848 7.875 -0.027 RESID 7 (I): N 121.296 121.296 120.352 0.944 RESID 7 (I): HA 3.583 3.583 3.732 -0.149 RESID 7 (I): C 177.833 177.833 178.099 -0.266 RESID 7 (I): CA 65.129 65.129 65.001 0.128 RESID 7 (I): CB 38.206 38.206 37.694 0.512 RESID 7 (I): H 8.095 8.095 7.311 0.784 RESID 8 (M): N 117.603 117.603 118.750 -1.147 RESID 8 (M): HA 3.985 3.985 3.872 0.113 RESID 8 (M): C 177.355 177.355 178.336 -0.981 RESID 8 (M): CA 59.932 59.932 59.281 0.651 RESID 8 (M): CB 32.721 32.721 32.052 0.669 RESID 8 (M): H 8.672 8.672 7.874 0.798 RESID 9 (A): N 118.774 118.774 121.596 -2.822 RESID 9 (A): HA 4.046 4.046 4.010 0.036 RESID 9 (A): C 180.546 180.546 179.207 1.339 RESID 9 (A): CA 55.385 55.385 54.972 0.413 RESID 9 (A): CB 17.898 17.898 17.912 -0.014 RESID 9 (A): H 7.795 7.795 8.142 -0.347 RESID 10 (A): N 120.854 120.854 121.447 -0.593 RESID 10 (A): HA 4.205 4.205 3.966 0.239 RESID 10 (A): C 181.200 181.200 179.566 1.634 RESID 10 (A): CA 55.012 55.012 54.855 0.157 RESID 10 (A): CB 19.261 19.261 18.526 0.734 RESID 10 (A): H 7.438 7.438 7.708 -0.270 RESID 11 (L): N 120.775 120.775 118.313 2.462 RESID 11 (L): HA 3.748 3.748 3.777 -0.029 RESID 11 (L): C 179.041 179.041 178.835 0.206 RESID 11 (L): CA 58.346 58.346 57.507 0.839 RESID 11 (L): CB 39.977 39.977 41.334 -1.357 RESID 11 (L): H 8.757 8.757 7.968 0.789 RESID 12 (N): N 116.313 116.313 118.226 -1.913 RESID 12 (N): HA 4.564 4.564 4.584 -0.020 RESID 12 (N): C 178.900 178.900 177.803 1.097 RESID 12 (N): CA 54.065 54.065 56.483 -2.418 RESID 12 (N): CB 36.993 36.993 38.309 -1.316 RESID 12 (N): H 8.850 8.850 8.142 0.708 RESID 13 (S): N 114.747 114.747 114.404 0.343 RESID 13 (S): HA 4.370 4.370 4.193 0.177 RESID 13 (S): C 176.515 176.515 175.853 0.662 RESID 13 (S): CA 61.141 61.141 61.300 -0.159 RESID 13 (S): CB 63.044 63.044 63.088 -0.044 RESID 13 (S): H 7.672 7.672 7.613 0.059 RESID 14 (Q): N 119.954 119.954 117.702 2.252 RESID 14 (Q): HA 4.218 4.218 4.247 -0.029 RESID 14 (Q): C 178.208 178.208 177.897 0.311 RESID 14 (Q): CA 57.749 57.749 57.706 0.043 RESID 14 (Q): CB 28.700 28.700 29.164 -0.464 RESID 14 (Q): H 7.573 7.573 7.439 0.134 RESID 15 (T): N 107.493 107.493 109.957 -2.464 RESID 15 (T): HA 3.899 3.899 4.132 -0.233 RESID 15 (T): C 174.683 174.683 175.041 -0.358 RESID 15 (T): CA 61.551 61.551 61.896 -0.345 RESID 15 (T): CB 69.226 69.226 68.376 0.850 RESID 15 (T): H 7.741 7.741 7.875 -0.134 RESID 16 (A): N 124.034 124.034 126.006 -1.972 RESID 16 (A): HA 4.135 4.135 3.948 0.187 RESID 16 (A): C 179.899 179.899 179.115 0.784 RESID 16 (A): CA 56.207 56.207 55.516 0.691 RESID 16 (A): CB 18.724 18.724 18.013 0.711 RESID 16 (A): H 6.873 6.873 7.494 -0.621 RESID 17 (V): N 117.150 117.150 118.548 -1.398 RESID 17 (V): HA 3.714 3.714 3.829 -0.115 RESID 17 (V): C 178.537 178.537 177.128 1.409 RESID 17 (V): CA 66.508 66.508 64.518 1.990 RESID 17 (V): CB 31.693 31.693 31.721 -0.028 RESID 17 (V): H 8.162 8.162 8.076 0.086 RESID 18 (Q): N 119.489 119.489 120.494 -1.005 RESID 18 (Q): HA 4.057 4.057 4.078 -0.021 RESID 18 (Q): C 180.429 180.429 178.571 1.858 RESID 18 (Q): CA 59.699 59.699 59.276 0.423 RESID 18 (Q): CB 29.186 29.186 28.542 0.644 RESID 18 (Q): H 8.451 8.451 8.093 0.358 RESID 19 (F): N 117.940 117.940 117.612 0.328 RESID 19 (F): HA 4.830 4.830 4.511 0.319 RESID 19 (F): C 177.858 177.858 177.956 -0.098 RESID 19 (F): CA 57.029 57.029 57.819 -0.790 RESID 19 (F): CB 35.905 35.905 38.326 -2.421 RESID 19 (F): H 8.924 8.924 8.696 0.228 RESID 20 (Q): N 120.297 120.297 121.026 -0.729 RESID 20 (Q): HA 4.106 4.106 3.967 0.139 RESID 20 (Q): C 178.986 178.986 178.132 0.854 RESID 20 (Q): CA 59.563 59.563 59.948 -0.385 RESID 20 (Q): CB 27.895 27.895 28.441 -0.546 RESID 20 (Q): H 8.264 8.264 7.889 0.375 RESID 21 (Q): N 118.595 118.595 118.431 0.164 RESID 21 (Q): HA 4.082 4.082 4.040 0.042 RESID 21 (Q): C 178.806 178.806 178.579 0.227 RESID 21 (Q): CA 59.170 59.170 58.795 0.375 RESID 21 (Q): CB 28.196 28.196 28.685 -0.489 RESID 21 (Q): H 8.527 8.527 7.826 0.701 RESID 22 (Y): N 119.594 119.594 121.011 -1.417 RESID 22 (Y): HA 4.247 4.247 4.125 0.122 RESID 22 (Y): C 177.789 177.789 177.053 0.736 RESID 22 (Y): CA 61.712 61.712 60.938 0.774 RESID 22 (Y): CB 38.724 38.724 38.453 0.271 RESID 22 (Y): H 7.843 7.843 7.562 0.281 RESID 23 (A): N 120.663 120.663 120.892 -0.229 RESID 23 (A): HA 3.857 3.857 3.911 -0.054 RESID 23 (A): C 179.319 179.319 178.765 0.554 RESID 23 (A): CA 55.589 55.589 54.895 0.694 RESID 23 (A): CB 18.482 18.482 18.381 0.101 RESID 23 (A): H 8.612 8.612 8.605 0.007 RESID 24 (A): N 119.002 119.002 119.330 -0.328 RESID 24 (A): HA 3.938 3.938 4.152 -0.214 RESID 24 (A): C 178.987 178.987 178.762 0.225 RESID 24 (A): CA 54.317 54.317 54.124 0.193 RESID 24 (A): CB 17.891 17.891 18.498 -0.608 RESID 24 (A): H 8.168 8.168 8.152 0.016 RESID 25 (Q): N 115.599 115.599 116.112 -0.513 RESID 25 (Q): HA 4.004 4.004 4.067 -0.063 RESID 25 (Q): C 177.818 177.818 177.197 0.621 RESID 25 (Q): CA 57.454 57.454 57.734 -0.280 RESID 25 (Q): CB 28.455 28.455 28.658 -0.203 RESID 25 (Q): H 7.300 7.300 7.529 -0.229 RESID 26 (Q): N 116.989 116.989 116.658 0.331 RESID 26 (Q): HA 3.704 3.704 4.082 -0.378 RESID 26 (Q): C 175.979 175.979 176.237 -0.258 RESID 26 (Q): CA 56.788 56.788 56.608 0.180 RESID 26 (Q): CB 29.080 29.080 30.665 -1.585 RESID 26 (Q): H 7.401 7.401 7.375 0.026 RESID 27 (Y): N 114.712 114.712 118.614 -3.902 RESID 27 (Y): HA 5.078 5.078 4.999 0.079 RESID 27 (Y): C 172.931 172.931 173.706 -0.775 RESID 27 (Y): CA 55.167 55.167 54.351 0.816 RESID 27 (Y): CB 39.660 39.660 38.040 1.620 RESID 27 (Y): H 7.675 7.675 8.374 -0.699 RESID 28 (P): HA 4.362 4.362 4.320 0.042 RESID 28 (P): C 179.333 179.333 177.925 1.408 RESID 28 (P): CA 64.394 64.394 64.055 0.339 RESID 28 (P): CB 31.254 31.254 32.462 -1.208 RESID 29 (G): N 110.091 110.091 112.843 -2.752 RESID 29 (G): C 173.218 173.218 174.580 -1.362 RESID 29 (G): CA 45.912 45.912 45.315 0.597 RESID 29 (G): H 8.826 8.826 8.715 0.111 RESID 30 (N): N 118.603 118.603 121.992 -3.389 RESID 30 (N): HA 4.999 4.999 4.951 0.048 RESID 30 (N): C 173.977 173.977 174.632 -0.655 RESID 30 (N): CA 51.185 51.185 52.124 -0.939 RESID 30 (N): CB 38.426 38.426 38.035 0.391 RESID 30 (N): H 7.293 7.293 7.791 -0.498 RESID 31 (Y): N 125.240 125.240 125.943 -0.703 RESID 31 (Y): HA 3.898 3.898 4.096 -0.198 RESID 31 (Y): C 177.343 177.343 176.472 0.871 RESID 31 (Y): CA 61.811 61.811 62.460 -0.649 RESID 31 (Y): CB 38.357 38.357 38.814 -0.457 RESID 31 (Y): H 8.509 8.509 7.985 0.524 RESID 32 (E): N 118.993 118.993 116.502 2.491 RESID 32 (E): HA 3.900 3.900 3.621 0.279 RESID 32 (E): C 179.549 179.549 178.506 1.043 RESID 32 (E): CA 60.112 60.112 59.400 0.712 RESID 32 (E): CB 29.168 29.168 28.001 1.167 RESID 32 (E): H 8.714 8.714 8.716 -0.002 RESID 33 (Q): N 117.037 117.037 118.663 -1.626 RESID 33 (Q): HA 3.733 3.733 4.016 -0.283 RESID 33 (Q): C 179.119 179.119 178.771 0.348 RESID 33 (Q): CA 57.702 57.702 58.410 -0.708 RESID 33 (Q): CB 27.626 27.626 27.572 0.054 RESID 33 (Q): H 7.536 7.536 8.308 -0.772 RESID 34 (Q): N 117.723 117.723 119.671 -1.948 RESID 34 (Q): HA 3.811 3.811 4.129 -0.318 RESID 34 (Q): C 177.634 177.634 178.654 -1.020 RESID 34 (Q): CA 60.165 60.165 59.621 0.544 RESID 34 (Q): CB 27.501 27.501 28.468 -0.967 RESID 34 (Q): H 7.968 7.968 8.563 -0.595 RESID 35 (Q): N 115.293 115.293 118.666 -3.373 RESID 35 (Q): HA 3.791 3.791 4.089 -0.298 RESID 35 (Q): C 178.757 178.757 178.621 0.136 RESID 35 (Q): CA 58.610 58.610 58.233 0.377 RESID 35 (Q): CB 28.205 28.205 28.259 -0.054 RESID 35 (Q): H 7.870 7.870 7.581 0.289 RESID 36 (I): N 120.769 120.769 121.134 -0.365 RESID 36 (I): HA 3.564 3.564 3.680 -0.116 RESID 36 (I): C 178.273 178.273 178.217 0.056 RESID 36 (I): CA 65.236 65.236 65.269 -0.033 RESID 36 (I): CB 38.373 38.373 37.749 0.624 RESID 36 (I): H 7.503 7.503 7.924 -0.421 RESID 37 (L): N 121.056 121.056 122.257 -1.201 RESID 37 (L): HA 4.309 4.309 4.212 0.097 RESID 37 (L): C 178.348 178.348 178.679 -0.331 RESID 37 (L): CA 57.734 57.734 57.846 -0.112 RESID 37 (L): CB 41.516 41.516 42.065 -0.549 RESID 37 (L): H 7.678 7.678 8.354 -0.676 RESID 38 (I): N 119.334 119.334 119.630 -0.296 RESID 38 (I): HA 3.341 3.341 3.591 -0.250 RESID 38 (I): C 177.371 177.371 177.879 -0.508 RESID 38 (I): CA 67.085 67.085 65.702 1.383 RESID 38 (I): CB 38.349 38.349 37.537 0.812 RESID 38 (I): H 8.702 8.702 8.236 0.466 RESID 39 (R): N 117.798 117.798 120.006 -2.208 RESID 39 (R): HA 4.215 4.215 3.889 0.326 RESID 39 (R): C 179.555 179.555 178.539 1.016 RESID 39 (R): CA 59.459 59.459 59.742 -0.283 RESID 39 (R): CB 29.752 29.752 29.727 0.025 RESID 39 (R): H 7.739 7.739 8.356 -0.617 RESID 40 (Q): N 119.432 119.432 119.130 0.302 RESID 40 (Q): HA 4.137 4.137 4.122 0.015 RESID 40 (Q): C 179.522 179.522 178.510 1.012 RESID 40 (Q): CA 59.260 59.260 58.983 0.277 RESID 40 (Q): CB 28.358 28.358 28.602 -0.245 RESID 40 (Q): H 7.811 7.811 7.642 0.169 RESID 41 (L): N 121.592 121.592 120.229 1.363 RESID 41 (L): HA 3.687 3.687 3.829 -0.142 RESID 41 (L): C 178.974 178.974 179.528 -0.554 RESID 41 (L): CA 57.963 57.963 57.746 0.217 RESID 41 (L): CB 39.852 39.852 41.347 -1.495 RESID 41 (L): H 8.648 8.648 8.474 0.174 RESID 42 (Q): N 119.054 119.054 118.457 0.597 RESID 42 (Q): HA 4.544 4.544 4.404 0.140 RESID 42 (Q): C 180.176 180.176 178.832 1.344 RESID 42 (Q): CA 59.234 59.234 59.225 0.009 RESID 42 (Q): CB 27.920 27.920 28.858 -0.938 RESID 42 (Q): H 8.641 8.641 8.825 -0.184 RESID 43 (E): N 121.517 121.517 121.339 0.178 RESID 43 (E): HA 4.236 4.236 4.015 0.221 RESID 43 (E): C 179.721 179.721 178.631 1.090 RESID 43 (E): CA 59.667 59.667 59.665 0.002 RESID 43 (E): CB 29.258 29.258 29.482 -0.224 RESID 43 (E): H 8.111 8.111 8.055 0.056 RESID 44 (Q): N 119.240 119.240 118.800 0.440 RESID 44 (Q): HA 4.116 4.116 4.051 0.065 RESID 44 (Q): C 179.012 179.012 178.172 0.840 RESID 44 (Q): CA 59.149 59.149 59.012 0.137 RESID 44 (Q): CB 28.854 28.854 28.784 0.070 RESID 44 (Q): H 8.372 8.372 8.365 0.007 RESID 45 (H): N 121.705 121.705 119.793 1.912 RESID 45 (H): HA 4.280 4.280 4.296 -0.016 RESID 45 (H): C 176.395 176.395 177.373 -0.978 RESID 45 (H): CA 60.359 60.359 59.208 1.151 RESID 45 (H): CB 32.325 32.325 30.580 1.745 RESID 45 (H): H 9.472 9.472 8.443 1.029 RESID 46 (Y): N 119.039 119.039 121.000 -1.961 RESID 46 (Y): HA 3.849 3.849 4.040 -0.191 RESID 46 (Y): C 176.664 176.664 177.911 -1.247 RESID 46 (Y): CA 62.251 62.251 61.585 0.666 RESID 46 (Y): CB 37.672 37.672 38.316 -0.644 RESID 46 (Y): H 8.253 8.253 8.649 -0.396 RESID 47 (Q): N 116.407 116.407 118.458 -2.051 RESID 47 (Q): HA 3.784 3.784 3.948 -0.164 RESID 47 (Q): C 179.048 179.048 178.435 0.613 RESID 47 (Q): CA 58.949 58.949 58.991 -0.042 RESID 47 (Q): CB 28.181 28.181 28.032 0.149 RESID 47 (Q): H 7.814 7.814 7.829 -0.015 RESID 48 (Q): N 119.803 119.803 120.210 -0.407 RESID 48 (Q): HA 3.977 3.977 4.320 -0.343 RESID 48 (Q): C 177.741 177.741 178.452 -0.711 RESID 48 (Q): CA 58.314 58.314 58.726 -0.412 RESID 48 (Q): CB 28.328 28.328 28.562 -0.234 RESID 48 (Q): H 8.645 8.645 7.656 0.989 RESID 49 (Y): N 121.342 121.342 121.300 0.042 RESID 49 (Y): HA 3.640 3.640 4.123 -0.483 RESID 49 (Y): C 176.021 176.021 177.623 -1.602 RESID 49 (Y): CA 62.109 62.109 61.617 0.492 RESID 49 (Y): CB 38.907 38.907 38.000 0.907 RESID 49 (Y): H 9.105 9.105 8.482 0.623 RESID 50 (M): N 115.522 115.522 118.698 -3.176 RESID 50 (M): HA 4.040 4.040 3.811 0.229 RESID 50 (M): C 179.841 179.841 177.901 1.940 RESID 50 (M): CA 56.623 56.623 58.606 -1.983 RESID 50 (M): CB 30.099 30.099 32.132 -2.033 RESID 50 (M): H 8.060 8.060 8.194 -0.134 RESID 51 (Q): N 118.942 118.942 117.894 1.048 RESID 51 (Q): HA 4.065 4.065 3.915 0.150 RESID 51 (Q): C 178.707 178.707 178.403 0.304 RESID 51 (Q): CA 58.941 58.941 59.046 -0.105 RESID 51 (Q): CB 28.489 28.489 28.491 -0.002 RESID 51 (Q): H 7.830 7.830 7.771 0.059 RESID 52 (Q): N 119.210 119.210 120.508 -1.298 RESID 52 (Q): HA 4.057 4.057 4.013 0.044 RESID 52 (Q): C 178.738 178.738 178.403 0.335 RESID 52 (Q): CA 58.749 58.749 58.943 -0.194 RESID 52 (Q): CB 28.403 28.403 28.579 -0.176 RESID 52 (Q): H 8.187 8.187 8.015 0.172 RESID 53 (L): N 121.233 121.233 119.426 1.807 RESID 53 (L): HA 3.841 3.841 3.810 0.031 RESID 53 (L): C 179.191 179.191 178.776 0.415 RESID 53 (L): CA 57.745 57.745 57.460 0.285 RESID 53 (L): CB 41.866 41.866 41.567 0.299 RESID 53 (L): H 8.441 8.441 8.129 0.312 RESID 54 (Y): N 118.505 118.505 119.810 -1.305 RESID 54 (Y): HA 4.318 4.318 4.017 0.301 RESID 54 (Y): C 177.535 177.535 177.043 0.492 RESID 54 (Y): CA 60.477 60.477 62.143 -1.666 RESID 54 (Y): CB 37.786 37.786 38.010 -0.224 RESID 54 (Y): H 7.819 7.819 7.771 0.048 RESID 55 (Q): N 117.299 117.299 118.226 -0.927 RESID 55 (Q): HA 3.899 3.899 3.632 0.267 RESID 55 (Q): C 179.041 179.041 178.240 0.801 RESID 55 (Q): CA 58.709 58.709 58.634 0.075 RESID 55 (Q): CB 28.215 28.215 28.424 -0.209 RESID 55 (Q): H 7.735 7.735 7.547 0.188 RESID 56 (V): N 120.879 120.879 120.623 0.256 RESID 56 (V): HA 3.792 3.792 3.631 0.161 RESID 56 (V): C 178.262 178.262 178.029 0.233 RESID 56 (V): CA 65.942 65.942 66.150 -0.208 RESID 56 (V): CB 31.879 31.879 30.829 1.050 RESID 56 (V): H 8.014 8.014 8.045 -0.031 RESID 57 (Q): N 120.513 120.513 119.153 1.360 RESID 57 (Q): HA 4.060 4.060 4.023 0.037 RESID 57 (Q): C 178.772 178.772 178.862 -0.090 RESID 57 (Q): CA 58.616 58.616 59.229 -0.613 RESID 57 (Q): CB 27.985 27.985 28.867 -0.882 RESID 57 (Q): H 8.103 8.103 7.991 0.112 RESID 58 (L): N 121.244 121.244 117.226 4.018 RESID 58 (L): HA 4.005 4.005 4.066 -0.061 RESID 58 (L): C 179.134 179.134 178.187 0.947 RESID 58 (L): CA 57.506 57.506 57.898 -0.392 RESID 58 (L): CB 41.803 41.803 40.782 1.021 RESID 58 (L): H 8.176 8.176 7.875 0.301 RESID 59 (A): N 121.608 121.608 122.508 -0.900 RESID 59 (A): HA 4.165 4.165 3.867 0.298 RESID 59 (A): C 180.497 180.497 179.814 0.683 RESID 59 (A): CA 54.582 54.582 55.124 -0.542 RESID 59 (A): CB 18.053 18.053 17.972 0.081 RESID 59 (A): H 7.833 7.833 7.891 -0.058 RESID 60 (Q): N 118.335 118.335 117.261 1.074 RESID 60 (Q): HA 4.148 4.148 3.958 0.190 RESID 60 (Q): C 178.334 178.334 178.883 -0.549 RESID 60 (Q): CA 57.977 57.977 58.702 -0.725 RESID 60 (Q): CB 28.435 28.435 28.582 -0.147 RESID 60 (Q): H 8.081 8.081 7.709 0.372 RESID 61 (Q): N 120.206 120.206 118.756 1.450 RESID 61 (Q): HA 4.162 4.162 4.009 0.153 RESID 61 (Q): C 178.002 178.002 178.504 -0.502 RESID 61 (Q): CA 57.905 57.905 58.618 -0.713 RESID 61 (Q): CB 28.579 28.579 28.260 0.319 RESID 61 (Q): H 8.111 8.111 7.720 0.391 RESID 62 (Q): N 118.980 118.980 118.462 0.518 RESID 62 (Q): HA 4.129 4.129 4.088 0.041 RESID 62 (Q): C 177.624 177.624 178.162 -0.538 RESID 62 (Q): CA 57.636 57.636 58.403 -0.767 RESID 62 (Q): CB 28.636 28.636 28.055 0.581 RESID 62 (Q): H 8.203 8.203 8.310 -0.107 RESID 63 (A): N 122.712 122.712 122.618 0.094 RESID 63 (A): HA 4.206 4.206 4.101 0.105 RESID 63 (A): C 178.922 178.922 178.505 0.417 RESID 63 (A): CA 53.896 53.896 54.538 -0.642 RESID 63 (A): CB 18.459 18.459 18.076 0.383 RESID 63 (A): H 8.004 8.004 7.977 0.027 RESID 64 (A): N 120.813 120.813 120.471 0.342 RESID 64 (A): HA 4.232 4.232 4.207 0.025 RESID 64 (A): C 178.732 178.732 178.881 -0.149 RESID 64 (A): CA 53.516 53.516 53.633 -0.117 RESID 64 (A): CB 18.630 18.630 19.390 -0.760 RESID 64 (A): H 7.837 7.837 7.566 0.271 RESID 65 (L): N 119.196 119.196 119.050 0.146 RESID 65 (L): HA 4.257 4.257 4.125 0.132 RESID 65 (L): C 178.038 178.038 177.758 0.280 RESID 65 (L): CA 55.822 55.822 56.239 -0.417 RESID 65 (L): CB 42.264 42.264 42.553 -0.289 RESID 65 (L): H 7.765 7.765 7.938 -0.173 RESID 66 (Q): N 119.365 119.365 114.692 4.673 RESID 66 (Q): HA 4.275 4.275 3.920 0.355 RESID 66 (Q): C 176.120 176.120 175.330 0.790 RESID 66 (Q): CA 56.067 56.067 57.102 -1.035 RESID 66 (Q): CB 29.132 29.132 25.778 3.354 RESID 66 (Q): H 7.967 7.967 8.166 -0.199 RESID 67 (K): N 121.521 121.521 118.103 3.418 RESID 67 (K): HA 4.309 4.309 4.392 -0.083 RESID 67 (K): C 176.437 176.437 175.496 0.941 RESID 67 (K): CA 56.389 56.389 56.208 0.181 RESID 67 (K): CB 33.041 33.041 33.001 0.040 RESID 67 (K): H 8.053 8.053 8.242 -0.189 RESID 68 (Q): N 121.970 121.970 118.920 3.050 RESID 68 (Q): HA 4.339 4.339 4.508 -0.169 RESID 68 (Q): C 175.120 175.120 174.805 0.315 RESID 68 (Q): CA 56.000 56.000 55.842 0.158 RESID 68 (Q): CB 29.498 29.498 27.852 1.646 RESID 68 (Q): H 8.314 8.314 8.338 -0.024 N HA C CA CB H RESID 3 (Q): -2.442 -0.245 0.856 1.898 0.263 0.041 RESID 4 (K): 0.454 -0.058 -0.499 0.579 0.081 -0.047 RESID 5 (Q): -1.191 -0.024 0.218 0.545 0.523 -0.155 RESID 6 (Q): 0.133 0.042 0.599 0.309 0.329 -0.027 RESID 7 (I): 0.944 -0.149 -0.266 0.128 0.512 0.784 RESID 8 (M): -1.147 0.113 -0.981 0.651 0.669 0.798 RESID 9 (A): -2.822 0.036 1.339 0.413 -0.014 -0.347 RESID 10 (A): -0.593 0.239 1.634 0.157 0.734 -0.270 RESID 11 (L): 2.462 -0.029 0.206 0.839 -1.357 0.789 RESID 12 (N): -1.913 -0.020 1.097 -2.418 -1.316 0.708 RESID 13 (S): 0.343 0.177 0.662 -0.159 -0.044 0.059 RESID 14 (Q): 2.252 -0.029 0.311 0.043 -0.464 0.134 RESID 15 (T): -2.464 -0.233 -0.358 -0.345 0.850 -0.134 RESID 16 (A): -1.972 0.187 0.784 0.691 0.711 -0.621 RESID 17 (V): -1.398 -0.115 1.409 1.990 -0.028 0.086 RESID 18 (Q): -1.005 -0.021 1.858 0.423 0.644 0.358 RESID 19 (F): 0.328 0.319 -0.098 -0.790 -2.421 0.228 RESID 20 (Q): -0.729 0.139 0.854 -0.385 -0.546 0.375 RESID 21 (Q): 0.164 0.042 0.227 0.375 -0.489 0.701 RESID 22 (Y): -1.417 0.122 0.736 0.774 0.271 0.281 RESID 23 (A): -0.229 -0.054 0.554 0.694 0.101 0.007 RESID 24 (A): -0.328 -0.214 0.225 0.193 -0.608 0.016 RESID 25 (Q): -0.513 -0.063 0.621 -0.280 -0.203 -0.229 RESID 26 (Q): 0.331 -0.378 -0.258 0.180 -1.585 0.026 RESID 27 (Y): -3.902 0.079 -0.775 0.816 1.620 -0.699 RESID 28 (P): ----- 0.042 1.408 0.339 -1.208 ----- RESID 29 (G): -2.752 ----- -1.362 0.597 ----- 0.111 RESID 30 (N): -3.389 0.048 -0.655 -0.939 0.391 -0.498 RESID 31 (Y): -0.703 -0.198 0.871 -0.649 -0.457 0.524 RESID 32 (E): 2.491 0.279 1.043 0.712 1.167 -0.002 RESID 33 (Q): -1.626 -0.283 0.348 -0.708 0.054 -0.772 RESID 34 (Q): -1.948 -0.318 -1.020 0.544 -0.967 -0.595 RESID 35 (Q): -3.373 -0.298 0.136 0.377 -0.054 0.289 RESID 36 (I): -0.365 -0.116 0.056 -0.033 0.624 -0.421 RESID 37 (L): -1.201 0.097 -0.331 -0.112 -0.549 -0.676 RESID 38 (I): -0.296 -0.250 -0.508 1.383 0.812 0.466 RESID 39 (R): -2.208 0.326 1.016 -0.283 0.025 -0.617 RESID 40 (Q): 0.302 0.015 1.012 0.277 -0.245 0.169 RESID 41 (L): 1.363 -0.142 -0.554 0.217 -1.495 0.174 RESID 42 (Q): 0.597 0.140 1.344 0.009 -0.938 -0.184 RESID 43 (E): 0.178 0.221 1.090 0.002 -0.224 0.056 RESID 44 (Q): 0.440 0.065 0.840 0.137 0.070 0.007 RESID 45 (H): 1.912 -0.016 -0.978 1.151 1.745 1.029 RESID 46 (Y): -1.961 -0.191 -1.247 0.666 -0.644 -0.396 RESID 47 (Q): -2.051 -0.164 0.613 -0.042 0.149 -0.015 RESID 48 (Q): -0.407 -0.343 -0.711 -0.412 -0.234 0.989 RESID 49 (Y): 0.042 -0.483 -1.602 0.492 0.907 0.623 RESID 50 (M): -3.176 0.229 1.940 -1.983 -2.033 -0.134 RESID 51 (Q): 1.048 0.150 0.304 -0.105 -0.002 0.059 RESID 52 (Q): -1.298 0.044 0.335 -0.194 -0.176 0.172 RESID 53 (L): 1.807 0.031 0.415 0.285 0.299 0.312 RESID 54 (Y): -1.305 0.301 0.492 -1.666 -0.224 0.048 RESID 55 (Q): -0.927 0.267 0.801 0.075 -0.209 0.188 RESID 56 (V): 0.256 0.161 0.233 -0.208 1.050 -0.031 RESID 57 (Q): 1.360 0.037 -0.090 -0.613 -0.882 0.112 RESID 58 (L): 4.018 -0.061 0.947 -0.392 1.021 0.301 RESID 59 (A): -0.900 0.298 0.683 -0.542 0.081 -0.058 RESID 60 (Q): 1.074 0.190 -0.549 -0.725 -0.147 0.372 RESID 61 (Q): 1.450 0.153 -0.502 -0.713 0.319 0.391 RESID 62 (Q): 0.518 0.041 -0.538 -0.767 0.581 -0.107 RESID 63 (A): 0.094 0.105 0.417 -0.642 0.383 0.027 RESID 64 (A): 0.342 0.025 -0.149 -0.117 -0.760 0.271 RESID 65 (L): 0.146 0.132 0.280 -0.417 -0.289 -0.173 RESID 66 (Q): 4.673 0.355 0.790 -1.035 3.354 -0.199 RESID 67 (K): 3.418 -0.083 0.941 0.181 0.040 -0.189 RESID 68 (Q): 3.050 -0.169 0.315 0.158 1.646 -0.024 DATA CS_STAT_INFO N RMS: 1.810 ppm Count: 65 Average Difference: 0.246 +/- 1.807 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 68 Average Difference: -0.016 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.836 ppm Count: 67 Average Difference: -0.290 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 0.753 ppm Count: 67 Average Difference: -0.032 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 0.911 ppm Count: 66 Average Difference: -0.020 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 65 Average Difference: -0.069 +/- 0.403 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.316 0.131 RESID 2 (Q): C 176.144 176.144 175.844 0.300 RESID 2 (Q): CA 56.209 56.209 56.620 -0.411 RESID 2 (Q): CB 29.459 29.459 29.364 0.095 RESID 3 (Q): N 122.052 122.052 119.674 2.378 RESID 3 (Q): HA 4.323 4.323 4.517 -0.194 RESID 3 (Q): C 176.988 176.988 175.521 1.467 RESID 3 (Q): CA 57.403 57.403 54.583 2.821 RESID 3 (Q): CB 29.239 29.239 29.415 -0.176 RESID 3 (Q): H 8.780 8.780 8.173 0.607 RESID 4 (K): N 121.855 121.855 125.514 -3.659 RESID 4 (K): HA 4.004 4.004 4.072 -0.068 RESID 4 (K): C 177.638 177.638 177.925 -0.287 RESID 4 (K): CA 60.239 60.239 59.186 1.053 RESID 4 (K): CB 32.699 32.699 32.257 0.442 RESID 4 (K): H 8.528 8.528 8.934 -0.406 RESID 5 (Q): N 116.397 116.397 118.038 -1.641 RESID 5 (Q): HA 3.941 3.941 4.023 -0.082 RESID 5 (Q): C 178.761 178.761 178.538 0.223 RESID 5 (Q): CA 59.349 59.349 58.657 0.692 RESID 5 (Q): CB 27.950 27.950 28.217 -0.267 RESID 5 (Q): H 8.223 8.223 8.592 -0.369 RESID 6 (Q): N 119.262 119.262 118.319 0.943 RESID 6 (Q): HA 4.128 4.128 4.087 0.041 RESID 6 (Q): C 179.018 179.018 178.082 0.936 RESID 6 (Q): CA 59.089 59.089 58.954 0.135 RESID 6 (Q): CB 28.710 28.710 28.062 0.648 RESID 6 (Q): H 7.848 7.848 7.694 0.154 RESID 7 (I): N 121.296 121.296 120.037 1.259 RESID 7 (I): HA 3.583 3.583 3.887 -0.304 RESID 7 (I): C 177.833 177.833 178.085 -0.252 RESID 7 (I): CA 65.129 65.129 64.476 0.653 RESID 7 (I): CB 38.206 38.206 37.926 0.280 RESID 7 (I): H 8.095 8.095 7.750 0.345 RESID 8 (M): N 117.603 117.603 118.844 -1.241 RESID 8 (M): HA 3.985 3.985 4.094 -0.109 RESID 8 (M): C 177.355 177.355 178.278 -0.923 RESID 8 (M): CA 59.932 59.932 59.405 0.527 RESID 8 (M): CB 32.721 32.721 32.217 0.504 RESID 8 (M): H 8.672 8.672 7.791 0.881 RESID 9 (A): N 118.774 118.774 121.187 -2.413 RESID 9 (A): HA 4.046 4.046 3.952 0.094 RESID 9 (A): C 180.546 180.546 179.285 1.261 RESID 9 (A): CA 55.385 55.385 55.126 0.259 RESID 9 (A): CB 17.898 17.898 17.882 0.016 RESID 9 (A): H 7.795 7.795 8.265 -0.470 RESID 10 (A): N 120.854 120.854 121.305 -0.451 RESID 10 (A): HA 4.205 4.205 4.020 0.185 RESID 10 (A): C 181.200 181.200 179.460 1.740 RESID 10 (A): CA 55.012 55.012 54.673 0.339 RESID 10 (A): CB 19.261 19.261 18.461 0.800 RESID 10 (A): H 7.438 7.438 7.451 -0.013 RESID 11 (L): N 120.775 120.775 117.892 2.883 RESID 11 (L): HA 3.748 3.748 3.808 -0.061 RESID 11 (L): C 179.041 179.041 179.437 -0.396 RESID 11 (L): CA 58.346 58.346 57.618 0.728 RESID 11 (L): CB 39.977 39.977 41.452 -1.475 RESID 11 (L): H 8.757 8.757 7.721 1.036 RESID 12 (N): N 116.313 116.313 118.442 -2.129 RESID 12 (N): HA 4.564 4.564 4.474 0.090 RESID 12 (N): C 178.900 178.900 177.470 1.430 RESID 12 (N): CA 54.065 54.065 55.596 -1.531 RESID 12 (N): CB 36.993 36.993 37.912 -0.919 RESID 12 (N): H 8.850 8.850 8.413 0.437 RESID 13 (S): N 114.747 114.747 116.172 -1.425 RESID 13 (S): HA 4.370 4.370 4.171 0.199 RESID 13 (S): C 176.515 176.515 176.908 -0.393 RESID 13 (S): CA 61.141 61.141 61.229 -0.088 RESID 13 (S): CB 63.044 63.044 63.084 -0.040 RESID 13 (S): H 7.672 7.672 7.556 0.116 RESID 14 (Q): N 119.954 119.954 119.935 0.019 RESID 14 (Q): HA 4.218 4.218 4.136 0.082 RESID 14 (Q): C 178.208 178.208 177.759 0.449 RESID 14 (Q): CA 57.749 57.749 57.937 -0.188 RESID 14 (Q): CB 28.700 28.700 28.769 -0.069 RESID 14 (Q): H 7.573 7.573 7.508 0.065 RESID 15 (T): N 107.493 107.493 108.624 -1.131 RESID 15 (T): HA 3.899 3.899 4.009 -0.110 RESID 15 (T): C 174.683 174.683 174.508 0.175 RESID 15 (T): CA 61.551 61.551 61.666 -0.115 RESID 15 (T): CB 69.226 69.226 68.185 1.041 RESID 15 (T): H 7.741 7.741 7.902 -0.161 RESID 16 (A): N 124.034 124.034 125.981 -1.947 RESID 16 (A): HA 4.135 4.135 3.958 0.177 RESID 16 (A): C 179.899 179.899 178.974 0.925 RESID 16 (A): CA 56.207 56.207 55.529 0.678 RESID 16 (A): CB 18.724 18.724 17.950 0.774 RESID 16 (A): H 6.873 6.873 7.036 -0.163 RESID 17 (V): N 117.150 117.150 118.664 -1.514 RESID 17 (V): HA 3.714 3.714 3.998 -0.284 RESID 17 (V): C 178.537 178.537 177.491 1.046 RESID 17 (V): CA 66.508 66.508 64.676 1.832 RESID 17 (V): CB 31.693 31.693 31.067 0.626 RESID 17 (V): H 8.162 8.162 8.289 -0.127 RESID 18 (Q): N 119.489 119.489 120.278 -0.789 RESID 18 (Q): HA 4.057 4.057 4.073 -0.016 RESID 18 (Q): C 180.429 180.429 178.826 1.603 RESID 18 (Q): CA 59.699 59.699 59.250 0.449 RESID 18 (Q): CB 29.186 29.186 28.510 0.676 RESID 18 (Q): H 8.451 8.451 8.254 0.197 RESID 19 (F): N 117.940 117.940 117.222 0.718 RESID 19 (F): HA 4.830 4.830 4.623 0.207 RESID 19 (F): C 177.858 177.858 177.803 0.055 RESID 19 (F): CA 57.029 57.029 57.171 -0.142 RESID 19 (F): CB 35.905 35.905 38.488 -2.583 RESID 19 (F): H 8.924 8.924 8.436 0.488 RESID 20 (Q): N 120.297 120.297 121.317 -1.020 RESID 20 (Q): HA 4.106 4.106 3.940 0.166 RESID 20 (Q): C 178.986 178.986 178.122 0.864 RESID 20 (Q): CA 59.563 59.563 59.773 -0.210 RESID 20 (Q): CB 27.895 27.895 28.557 -0.662 RESID 20 (Q): H 8.264 8.264 7.952 0.312 RESID 21 (Q): N 118.595 118.595 117.798 0.797 RESID 21 (Q): HA 4.082 4.082 4.067 0.015 RESID 21 (Q): C 178.806 178.806 178.483 0.323 RESID 21 (Q): CA 59.170 59.170 58.797 0.373 RESID 21 (Q): CB 28.196 28.196 28.255 -0.059 RESID 21 (Q): H 8.527 8.527 7.951 0.576 RESID 22 (Y): N 119.594 119.594 120.695 -1.101 RESID 22 (Y): HA 4.247 4.247 4.242 0.005 RESID 22 (Y): C 177.789 177.789 177.157 0.632 RESID 22 (Y): CA 61.712 61.712 60.370 1.341 RESID 22 (Y): CB 38.724 38.724 38.197 0.527 RESID 22 (Y): H 7.843 7.843 7.606 0.237 RESID 23 (A): N 120.663 120.663 120.904 -0.241 RESID 23 (A): HA 3.857 3.857 3.622 0.235 RESID 23 (A): C 179.319 179.319 179.061 0.258 RESID 23 (A): CA 55.589 55.589 54.767 0.822 RESID 23 (A): CB 18.482 18.482 17.976 0.506 RESID 23 (A): H 8.612 8.612 8.602 0.010 RESID 24 (A): N 119.002 119.002 119.220 -0.218 RESID 24 (A): HA 3.938 3.938 4.062 -0.124 RESID 24 (A): C 178.987 178.987 179.109 -0.122 RESID 24 (A): CA 54.317 54.317 54.301 0.016 RESID 24 (A): CB 17.891 17.891 18.570 -0.679 RESID 24 (A): H 8.168 8.168 8.139 0.029 RESID 25 (Q): N 115.599 115.599 116.646 -1.047 RESID 25 (Q): HA 4.004 4.004 4.047 -0.043 RESID 25 (Q): C 177.818 177.818 177.612 0.206 RESID 25 (Q): CA 57.454 57.454 57.886 -0.432 RESID 25 (Q): CB 28.455 28.455 28.673 -0.218 RESID 25 (Q): H 7.300 7.300 7.485 -0.185 RESID 26 (Q): N 116.989 116.989 117.004 -0.015 RESID 26 (Q): HA 3.704 3.704 3.985 -0.281 RESID 26 (Q): C 175.979 175.979 176.101 -0.122 RESID 26 (Q): CA 56.788 56.788 56.961 -0.173 RESID 26 (Q): CB 29.080 29.080 29.715 -0.635 RESID 26 (Q): H 7.401 7.401 7.195 0.206 RESID 27 (Y): N 114.712 114.712 117.830 -3.118 RESID 27 (Y): HA 5.078 5.078 4.951 0.127 RESID 27 (Y): C 172.931 172.931 173.599 -0.668 RESID 27 (Y): CA 55.167 55.167 54.005 1.162 RESID 27 (Y): CB 39.660 39.660 37.899 1.761 RESID 27 (Y): H 7.675 7.675 8.125 -0.450 RESID 28 (P): HA 4.362 4.362 4.495 -0.133 RESID 28 (P): C 179.333 179.333 177.859 1.474 RESID 28 (P): CA 64.394 64.394 63.888 0.506 RESID 28 (P): CB 31.254 31.254 32.465 -1.211 RESID 29 (G): N 110.091 110.091 112.708 -2.617 RESID 29 (G): C 173.218 173.218 174.281 -1.063 RESID 29 (G): CA 45.912 45.912 45.155 0.757 RESID 29 (G): H 8.826 8.826 8.708 0.118 RESID 30 (N): N 118.603 118.603 120.889 -2.286 RESID 30 (N): HA 4.999 4.999 5.115 -0.116 RESID 30 (N): C 173.977 173.977 174.614 -0.637 RESID 30 (N): CA 51.185 51.185 51.558 -0.373 RESID 30 (N): CB 38.426 38.426 38.953 -0.527 RESID 30 (N): H 7.293 7.293 7.699 -0.406 RESID 31 (Y): N 125.240 125.240 126.215 -0.975 RESID 31 (Y): HA 3.898 3.898 4.060 -0.162 RESID 31 (Y): C 177.343 177.343 176.336 1.007 RESID 31 (Y): CA 61.811 61.811 62.783 -0.972 RESID 31 (Y): CB 38.357 38.357 38.864 -0.507 RESID 31 (Y): H 8.509 8.509 8.568 -0.059 RESID 32 (E): N 118.993 118.993 116.402 2.591 RESID 32 (E): HA 3.900 3.900 3.749 0.151 RESID 32 (E): C 179.549 179.549 178.497 1.052 RESID 32 (E): CA 60.112 60.112 59.520 0.592 RESID 32 (E): CB 29.168 29.168 28.034 1.134 RESID 32 (E): H 8.714 8.714 8.746 -0.032 RESID 33 (Q): N 117.037 117.037 118.576 -1.539 RESID 33 (Q): HA 3.733 3.733 4.007 -0.274 RESID 33 (Q): C 179.119 179.119 178.783 0.336 RESID 33 (Q): CA 57.702 57.702 58.327 -0.625 RESID 33 (Q): CB 27.626 27.626 27.494 0.132 RESID 33 (Q): H 7.536 7.536 8.323 -0.787 RESID 34 (Q): N 117.723 117.723 119.551 -1.828 RESID 34 (Q): HA 3.811 3.811 4.087 -0.276 RESID 34 (Q): C 177.634 177.634 178.597 -0.963 RESID 34 (Q): CA 60.165 60.165 59.518 0.647 RESID 34 (Q): CB 27.501 27.501 28.403 -0.902 RESID 34 (Q): H 7.968 7.968 8.334 -0.366 RESID 35 (Q): N 115.293 115.293 118.726 -3.433 RESID 35 (Q): HA 3.791 3.791 4.035 -0.244 RESID 35 (Q): C 178.757 178.757 178.674 0.083 RESID 35 (Q): CA 58.610 58.610 58.351 0.259 RESID 35 (Q): CB 28.205 28.205 28.255 -0.050 RESID 35 (Q): H 7.870 7.870 7.559 0.311 RESID 36 (I): N 120.769 120.769 120.498 0.271 RESID 36 (I): HA 3.564 3.564 3.734 -0.170 RESID 36 (I): C 178.273 178.273 178.325 -0.052 RESID 36 (I): CA 65.236 65.236 65.527 -0.291 RESID 36 (I): CB 38.373 38.373 37.686 0.687 RESID 36 (I): H 7.503 7.503 8.025 -0.522 RESID 37 (L): N 121.056 121.056 121.663 -0.607 RESID 37 (L): HA 4.309 4.309 4.111 0.198 RESID 37 (L): C 178.348 178.348 178.325 0.023 RESID 37 (L): CA 57.734 57.734 58.071 -0.337 RESID 37 (L): CB 41.516 41.516 41.764 -0.248 RESID 37 (L): H 7.678 7.678 8.167 -0.489 RESID 38 (I): N 119.334 119.334 119.594 -0.260 RESID 38 (I): HA 3.341 3.341 3.679 -0.338 RESID 38 (I): C 177.371 177.371 178.121 -0.750 RESID 38 (I): CA 67.085 67.085 65.595 1.490 RESID 38 (I): CB 38.349 38.349 37.539 0.810 RESID 38 (I): H 8.702 8.702 8.225 0.477 RESID 39 (R): N 117.798 117.798 120.186 -2.388 RESID 39 (R): HA 4.215 4.215 4.263 -0.048 RESID 39 (R): C 179.555 179.555 179.243 0.312 RESID 39 (R): CA 59.459 59.459 59.114 0.346 RESID 39 (R): CB 29.752 29.752 29.560 0.192 RESID 39 (R): H 7.739 7.739 8.061 -0.322 RESID 40 (Q): N 119.432 119.432 119.123 0.309 RESID 40 (Q): HA 4.137 4.137 4.205 -0.068 RESID 40 (Q): C 179.522 179.522 178.785 0.737 RESID 40 (Q): CA 59.260 59.260 58.874 0.386 RESID 40 (Q): CB 28.358 28.358 28.387 -0.028 RESID 40 (Q): H 7.811 7.811 7.656 0.155 RESID 41 (L): N 121.592 121.592 120.924 0.668 RESID 41 (L): HA 3.687 3.687 3.912 -0.225 RESID 41 (L): C 178.974 178.974 179.556 -0.582 RESID 41 (L): CA 57.963 57.963 57.889 0.074 RESID 41 (L): CB 39.852 39.852 41.292 -1.440 RESID 41 (L): H 8.648 8.648 8.207 0.441 RESID 42 (Q): N 119.054 119.054 118.237 0.817 RESID 42 (Q): HA 4.544 4.544 4.265 0.279 RESID 42 (Q): C 180.176 180.176 178.571 1.605 RESID 42 (Q): CA 59.234 59.234 59.446 -0.212 RESID 42 (Q): CB 27.920 27.920 28.614 -0.694 RESID 42 (Q): H 8.641 8.641 8.851 -0.210 RESID 43 (E): N 121.517 121.517 120.610 0.907 RESID 43 (E): HA 4.236 4.236 4.030 0.206 RESID 43 (E): C 179.721 179.721 178.873 0.848 RESID 43 (E): CA 59.667 59.667 59.805 -0.138 RESID 43 (E): CB 29.258 29.258 29.519 -0.261 RESID 43 (E): H 8.111 8.111 7.984 0.127 RESID 44 (Q): N 119.240 119.240 117.865 1.375 RESID 44 (Q): HA 4.116 4.116 4.137 -0.021 RESID 44 (Q): C 179.012 179.012 178.567 0.445 RESID 44 (Q): CA 59.149 59.149 58.681 0.468 RESID 44 (Q): CB 28.854 28.854 28.934 -0.080 RESID 44 (Q): H 8.372 8.372 7.756 0.616 RESID 45 (H): N 121.705 121.705 120.028 1.677 RESID 45 (H): HA 4.280 4.280 4.362 -0.082 RESID 45 (H): C 176.395 176.395 177.239 -0.844 RESID 45 (H): CA 60.359 60.359 59.663 0.696 RESID 45 (H): CB 32.325 32.325 30.212 2.113 RESID 45 (H): H 9.472 9.472 8.273 1.199 RESID 46 (Y): N 119.039 119.039 119.951 -0.912 RESID 46 (Y): HA 3.849 3.849 4.206 -0.357 RESID 46 (Y): C 176.664 176.664 177.492 -0.828 RESID 46 (Y): CA 62.251 62.251 61.946 0.305 RESID 46 (Y): CB 37.672 37.672 38.329 -0.657 RESID 46 (Y): H 8.253 8.253 8.489 -0.236 RESID 47 (Q): N 116.407 116.407 117.591 -1.184 RESID 47 (Q): HA 3.784 3.784 3.845 -0.061 RESID 47 (Q): C 179.048 179.048 178.000 1.048 RESID 47 (Q): CA 58.949 58.949 59.274 -0.325 RESID 47 (Q): CB 28.181 28.181 28.000 0.181 RESID 47 (Q): H 7.814 7.814 7.753 0.061 RESID 48 (Q): N 119.803 119.803 119.881 -0.078 RESID 48 (Q): HA 3.977 3.977 3.980 -0.003 RESID 48 (Q): C 177.741 177.741 178.107 -0.366 RESID 48 (Q): CA 58.314 58.314 58.897 -0.583 RESID 48 (Q): CB 28.328 28.328 28.141 0.187 RESID 48 (Q): H 8.645 8.645 7.985 0.660 RESID 49 (Y): N 121.342 121.342 121.539 -0.197 RESID 49 (Y): HA 3.640 3.640 4.069 -0.429 RESID 49 (Y): C 176.021 176.021 177.709 -1.688 RESID 49 (Y): CA 62.109 62.109 61.251 0.858 RESID 49 (Y): CB 38.907 38.907 38.301 0.606 RESID 49 (Y): H 9.105 9.105 7.753 1.352 RESID 50 (M): N 115.522 115.522 116.894 -1.372 RESID 50 (M): HA 4.040 4.040 3.747 0.293 RESID 50 (M): C 179.841 179.841 178.630 1.211 RESID 50 (M): CA 56.623 56.623 57.152 -0.529 RESID 50 (M): CB 30.099 30.099 31.009 -0.910 RESID 50 (M): H 8.060 8.060 7.805 0.255 RESID 51 (Q): N 118.942 118.942 118.709 0.233 RESID 51 (Q): HA 4.065 4.065 3.932 0.133 RESID 51 (Q): C 178.707 178.707 178.485 0.222 RESID 51 (Q): CA 58.941 58.941 59.000 -0.059 RESID 51 (Q): CB 28.489 28.489 28.406 0.083 RESID 51 (Q): H 7.830 7.830 8.252 -0.422 RESID 52 (Q): N 119.210 119.210 120.170 -0.960 RESID 52 (Q): HA 4.057 4.057 4.098 -0.041 RESID 52 (Q): C 178.738 178.738 178.287 0.451 RESID 52 (Q): CA 58.749 58.749 58.265 0.484 RESID 52 (Q): CB 28.403 28.403 28.288 0.115 RESID 52 (Q): H 8.187 8.187 8.085 0.102 RESID 53 (L): N 121.233 121.233 120.233 1.000 RESID 53 (L): HA 3.841 3.841 3.821 0.020 RESID 53 (L): C 179.191 179.191 178.586 0.605 RESID 53 (L): CA 57.745 57.745 57.476 0.269 RESID 53 (L): CB 41.866 41.866 41.414 0.452 RESID 53 (L): H 8.441 8.441 8.078 0.363 RESID 54 (Y): N 118.505 118.505 119.954 -1.449 RESID 54 (Y): HA 4.318 4.318 3.975 0.343 RESID 54 (Y): C 177.535 177.535 177.105 0.430 RESID 54 (Y): CA 60.477 60.477 62.254 -1.777 RESID 54 (Y): CB 37.786 37.786 37.845 -0.059 RESID 54 (Y): H 7.819 7.819 8.026 -0.207 RESID 55 (Q): N 117.299 117.299 118.009 -0.710 RESID 55 (Q): HA 3.899 3.899 3.557 0.342 RESID 55 (Q): C 179.041 179.041 178.226 0.815 RESID 55 (Q): CA 58.709 58.709 58.678 0.031 RESID 55 (Q): CB 28.215 28.215 28.231 -0.016 RESID 55 (Q): H 7.735 7.735 7.585 0.150 RESID 56 (V): N 120.879 120.879 120.858 0.021 RESID 56 (V): HA 3.792 3.792 3.638 0.154 RESID 56 (V): C 178.262 178.262 178.135 0.127 RESID 56 (V): CA 65.942 65.942 66.284 -0.342 RESID 56 (V): CB 31.879 31.879 30.834 1.045 RESID 56 (V): H 8.014 8.014 8.107 -0.093 RESID 57 (Q): N 120.513 120.513 119.335 1.178 RESID 57 (Q): HA 4.060 4.060 4.033 0.027 RESID 57 (Q): C 178.772 178.772 179.019 -0.247 RESID 57 (Q): CA 58.616 58.616 59.164 -0.548 RESID 57 (Q): CB 27.985 27.985 28.594 -0.609 RESID 57 (Q): H 8.103 8.103 8.113 -0.010 RESID 58 (L): N 121.244 121.244 119.636 1.608 RESID 58 (L): HA 4.005 4.005 3.875 0.130 RESID 58 (L): C 179.134 179.134 178.929 0.205 RESID 58 (L): CA 57.506 57.506 57.709 -0.203 RESID 58 (L): CB 41.803 41.803 41.256 0.547 RESID 58 (L): H 8.176 8.176 8.111 0.065 RESID 59 (A): N 121.608 121.608 121.491 0.117 RESID 59 (A): HA 4.165 4.165 3.848 0.317 RESID 59 (A): C 180.497 180.497 179.909 0.588 RESID 59 (A): CA 54.582 54.582 55.163 -0.582 RESID 59 (A): CB 18.053 18.053 18.009 0.044 RESID 59 (A): H 7.833 7.833 8.116 -0.283 RESID 60 (Q): N 118.335 118.335 117.539 0.796 RESID 60 (Q): HA 4.148 4.148 3.929 0.219 RESID 60 (Q): C 178.334 178.334 178.769 -0.435 RESID 60 (Q): CA 57.977 57.977 58.846 -0.869 RESID 60 (Q): CB 28.435 28.435 28.885 -0.450 RESID 60 (Q): H 8.081 8.081 8.151 -0.070 RESID 61 (Q): N 120.206 120.206 119.129 1.077 RESID 61 (Q): HA 4.162 4.162 3.980 0.182 RESID 61 (Q): C 178.002 178.002 178.376 -0.374 RESID 61 (Q): CA 57.905 57.905 58.831 -0.927 RESID 61 (Q): CB 28.579 28.579 28.585 -0.006 RESID 61 (Q): H 8.111 8.111 8.166 -0.055 RESID 62 (Q): N 118.980 118.980 119.449 -0.469 RESID 62 (Q): HA 4.129 4.129 4.126 0.003 RESID 62 (Q): C 177.624 177.624 178.223 -0.599 RESID 62 (Q): CA 57.636 57.636 57.979 -0.343 RESID 62 (Q): CB 28.636 28.636 27.694 0.942 RESID 62 (Q): H 8.203 8.203 8.468 -0.265 RESID 63 (A): N 122.712 122.712 122.165 0.547 RESID 63 (A): HA 4.206 4.206 4.208 -0.002 RESID 63 (A): C 178.922 178.922 178.300 0.622 RESID 63 (A): CA 53.896 53.896 54.157 -0.261 RESID 63 (A): CB 18.459 18.459 18.081 0.378 RESID 63 (A): H 8.004 8.004 7.805 0.199 RESID 64 (A): N 120.813 120.813 120.892 -0.079 RESID 64 (A): HA 4.232 4.232 4.226 0.006 RESID 64 (A): C 178.732 178.732 178.736 -0.004 RESID 64 (A): CA 53.516 53.516 53.643 -0.127 RESID 64 (A): CB 18.630 18.630 19.412 -0.782 RESID 64 (A): H 7.837 7.837 7.444 0.393 RESID 65 (L): N 119.196 119.196 117.819 1.377 RESID 65 (L): HA 4.257 4.257 4.144 0.113 RESID 65 (L): C 178.038 178.038 177.512 0.526 RESID 65 (L): CA 55.822 55.822 55.917 -0.095 RESID 65 (L): CB 42.264 42.264 42.619 -0.355 RESID 65 (L): H 7.765 7.765 7.919 -0.154 RESID 66 (Q): N 119.365 119.365 114.325 5.040 RESID 66 (Q): HA 4.275 4.275 4.021 0.254 RESID 66 (Q): C 176.120 176.120 175.615 0.505 RESID 66 (Q): CA 56.067 56.067 56.930 -0.863 RESID 66 (Q): CB 29.132 29.132 26.294 2.838 RESID 66 (Q): H 7.967 7.967 7.913 0.054 RESID 67 (K): N 121.521 121.521 118.670 2.851 RESID 67 (K): HA 4.309 4.309 4.419 -0.110 RESID 67 (K): C 176.437 176.437 175.776 0.661 RESID 67 (K): CA 56.389 56.389 55.646 0.743 RESID 67 (K): CB 33.041 33.041 32.650 0.391 RESID 67 (K): H 8.053 8.053 8.109 -0.056 RESID 68 (Q): N 121.970 121.970 117.857 4.113 RESID 68 (Q): HA 4.339 4.339 3.973 0.366 RESID 68 (Q): C 175.120 175.120 176.139 -1.019 RESID 68 (Q): CA 56.000 56.000 56.261 -0.261 RESID 68 (Q): CB 29.498 29.498 26.117 3.381 RESID 68 (Q): H 8.314 8.314 8.365 -0.051 N HA C CA CB H RESID 3 (Q): 2.378 -0.194 1.467 2.821 -0.176 0.607 RESID 4 (K): -3.659 -0.068 -0.287 1.053 0.442 -0.406 RESID 5 (Q): -1.641 -0.082 0.223 0.692 -0.267 -0.369 RESID 6 (Q): 0.943 0.041 0.936 0.135 0.648 0.154 RESID 7 (I): 1.259 -0.304 -0.252 0.653 0.280 0.345 RESID 8 (M): -1.241 -0.109 -0.923 0.527 0.504 0.881 RESID 9 (A): -2.413 0.094 1.261 0.259 0.016 -0.470 RESID 10 (A): -0.451 0.185 1.740 0.339 0.800 -0.013 RESID 11 (L): 2.883 -0.061 -0.396 0.728 -1.475 1.036 RESID 12 (N): -2.129 0.090 1.430 -1.531 -0.919 0.437 RESID 13 (S): -1.425 0.199 -0.393 -0.088 -0.040 0.116 RESID 14 (Q): 0.019 0.082 0.449 -0.188 -0.069 0.065 RESID 15 (T): -1.131 -0.110 0.175 -0.115 1.041 -0.161 RESID 16 (A): -1.947 0.177 0.925 0.678 0.774 -0.163 RESID 17 (V): -1.514 -0.284 1.046 1.832 0.626 -0.127 RESID 18 (Q): -0.789 -0.016 1.603 0.449 0.676 0.197 RESID 19 (F): 0.718 0.207 0.055 -0.142 -2.583 0.488 RESID 20 (Q): -1.020 0.166 0.864 -0.210 -0.662 0.312 RESID 21 (Q): 0.797 0.015 0.323 0.373 -0.059 0.576 RESID 22 (Y): -1.101 0.005 0.632 1.341 0.527 0.237 RESID 23 (A): -0.241 0.235 0.258 0.822 0.506 0.010 RESID 24 (A): -0.218 -0.124 -0.122 0.016 -0.679 0.029 RESID 25 (Q): -1.047 -0.043 0.206 -0.432 -0.218 -0.185 RESID 26 (Q): -0.015 -0.281 -0.122 -0.173 -0.635 0.206 RESID 27 (Y): -3.118 0.127 -0.668 1.162 1.761 -0.450 RESID 28 (P): ----- -0.133 1.474 0.506 -1.211 ----- RESID 29 (G): -2.617 ----- -1.063 0.757 ----- 0.118 RESID 30 (N): -2.286 -0.116 -0.637 -0.373 -0.527 -0.406 RESID 31 (Y): -0.975 -0.162 1.007 -0.972 -0.507 -0.059 RESID 32 (E): 2.591 0.151 1.052 0.592 1.134 -0.032 RESID 33 (Q): -1.539 -0.274 0.336 -0.625 0.132 -0.787 RESID 34 (Q): -1.828 -0.276 -0.963 0.647 -0.902 -0.366 RESID 35 (Q): -3.433 -0.244 0.083 0.259 -0.050 0.311 RESID 36 (I): 0.271 -0.170 -0.052 -0.291 0.687 -0.522 RESID 37 (L): -0.607 0.198 0.023 -0.337 -0.248 -0.489 RESID 38 (I): -0.260 -0.338 -0.750 1.490 0.810 0.477 RESID 39 (R): -2.388 -0.048 0.312 0.346 0.192 -0.322 RESID 40 (Q): 0.309 -0.068 0.737 0.386 -0.028 0.155 RESID 41 (L): 0.668 -0.225 -0.582 0.074 -1.440 0.441 RESID 42 (Q): 0.817 0.279 1.605 -0.212 -0.694 -0.210 RESID 43 (E): 0.907 0.206 0.848 -0.138 -0.261 0.127 RESID 44 (Q): 1.375 -0.021 0.445 0.468 -0.080 0.616 RESID 45 (H): 1.677 -0.082 -0.844 0.696 2.113 1.199 RESID 46 (Y): -0.912 -0.357 -0.828 0.305 -0.657 -0.236 RESID 47 (Q): -1.184 -0.061 1.048 -0.325 0.181 0.061 RESID 48 (Q): -0.078 -0.003 -0.366 -0.583 0.187 0.660 RESID 49 (Y): -0.197 -0.429 -1.688 0.858 0.606 1.352 RESID 50 (M): -1.372 0.293 1.211 -0.529 -0.910 0.255 RESID 51 (Q): 0.233 0.133 0.222 -0.059 0.083 -0.422 RESID 52 (Q): -0.960 -0.041 0.451 0.484 0.115 0.102 RESID 53 (L): 1.000 0.020 0.605 0.269 0.452 0.363 RESID 54 (Y): -1.449 0.343 0.430 -1.777 -0.059 -0.207 RESID 55 (Q): -0.710 0.342 0.815 0.031 -0.016 0.150 RESID 56 (V): 0.021 0.154 0.127 -0.342 1.045 -0.093 RESID 57 (Q): 1.178 0.027 -0.247 -0.548 -0.609 -0.010 RESID 58 (L): 1.608 0.130 0.205 -0.203 0.547 0.065 RESID 59 (A): 0.117 0.317 0.588 -0.582 0.044 -0.283 RESID 60 (Q): 0.796 0.219 -0.435 -0.869 -0.450 -0.070 RESID 61 (Q): 1.077 0.182 -0.374 -0.927 -0.006 -0.055 RESID 62 (Q): -0.469 0.003 -0.599 -0.343 0.942 -0.265 RESID 63 (A): 0.547 -0.002 0.622 -0.261 0.378 0.199 RESID 64 (A): -0.079 0.006 -0.004 -0.127 -0.782 0.393 RESID 65 (L): 1.377 0.113 0.526 -0.095 -0.355 -0.154 RESID 66 (Q): 5.040 0.254 0.505 -0.863 2.838 0.054 RESID 67 (K): 2.851 -0.110 0.661 0.743 0.391 -0.056 RESID 68 (Q): 4.113 0.366 -1.019 -0.261 3.381 -0.051 DATA CS_STAT_INFO N RMS: 1.694 ppm Count: 65 Average Difference: 0.167 +/- 1.699 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 68 Average Difference: -0.019 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 0.788 ppm Count: 67 Average Difference: -0.242 +/- 0.756 ppm DATA CS_STAT_INFO CA RMS: 0.747 ppm Count: 67 Average Difference: -0.117 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 0.927 ppm Count: 66 Average Difference: -0.112 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 65 Average Difference: -0.082 +/- 0.413 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.085 0.362 RESID 2 (Q): C 176.144 176.144 175.598 0.546 RESID 2 (Q): CA 56.209 56.209 56.491 -0.282 RESID 2 (Q): CB 29.459 29.459 27.766 1.693 RESID 3 (Q): N 122.052 122.052 117.322 4.730 RESID 3 (Q): HA 4.323 4.323 4.093 0.230 RESID 3 (Q): C 176.988 176.988 177.462 -0.474 RESID 3 (Q): CA 57.403 57.403 57.510 -0.107 RESID 3 (Q): CB 29.239 29.239 28.122 1.117 RESID 3 (Q): H 8.780 8.780 8.685 0.095 RESID 4 (K): N 121.855 121.855 120.416 1.439 RESID 4 (K): HA 4.004 4.004 4.051 -0.047 RESID 4 (K): C 177.638 177.638 178.499 -0.861 RESID 4 (K): CA 60.239 60.239 59.727 0.512 RESID 4 (K): CB 32.699 32.699 31.977 0.722 RESID 4 (K): H 8.528 8.528 8.344 0.184 RESID 5 (Q): N 116.397 116.397 117.147 -0.750 RESID 5 (Q): HA 3.941 3.941 3.991 -0.050 RESID 5 (Q): C 178.761 178.761 178.308 0.453 RESID 5 (Q): CA 59.349 59.349 58.496 0.853 RESID 5 (Q): CB 27.950 27.950 27.971 -0.021 RESID 5 (Q): H 8.223 8.223 7.801 0.422 RESID 6 (Q): N 119.262 119.262 119.292 -0.030 RESID 6 (Q): HA 4.128 4.128 4.098 0.030 RESID 6 (Q): C 179.018 179.018 178.479 0.539 RESID 6 (Q): CA 59.089 59.089 58.732 0.357 RESID 6 (Q): CB 28.710 28.710 28.336 0.374 RESID 6 (Q): H 7.848 7.848 8.003 -0.155 RESID 7 (I): N 121.296 121.296 119.971 1.325 RESID 7 (I): HA 3.583 3.583 3.767 -0.184 RESID 7 (I): C 177.833 177.833 177.906 -0.073 RESID 7 (I): CA 65.129 65.129 64.781 0.347 RESID 7 (I): CB 38.206 38.206 37.686 0.520 RESID 7 (I): H 8.095 8.095 8.015 0.080 RESID 8 (M): N 117.603 117.603 119.030 -1.427 RESID 8 (M): HA 3.985 3.985 4.108 -0.123 RESID 8 (M): C 177.355 177.355 178.309 -0.954 RESID 8 (M): CA 59.932 59.932 59.472 0.460 RESID 8 (M): CB 32.721 32.721 32.208 0.513 RESID 8 (M): H 8.672 8.672 8.005 0.667 RESID 9 (A): N 118.774 118.774 121.548 -2.774 RESID 9 (A): HA 4.046 4.046 3.961 0.085 RESID 9 (A): C 180.546 180.546 179.252 1.294 RESID 9 (A): CA 55.385 55.385 55.186 0.199 RESID 9 (A): CB 17.898 17.898 17.864 0.034 RESID 9 (A): H 7.795 7.795 8.024 -0.229 RESID 10 (A): N 120.854 120.854 121.837 -0.983 RESID 10 (A): HA 4.205 4.205 4.053 0.152 RESID 10 (A): C 181.200 181.200 179.531 1.669 RESID 10 (A): CA 55.012 55.012 54.684 0.327 RESID 10 (A): CB 19.261 19.261 18.494 0.767 RESID 10 (A): H 7.438 7.438 7.615 -0.177 RESID 11 (L): N 120.775 120.775 118.354 2.421 RESID 11 (L): HA 3.748 3.748 3.775 -0.027 RESID 11 (L): C 179.041 179.041 179.547 -0.506 RESID 11 (L): CA 58.346 58.346 57.663 0.684 RESID 11 (L): CB 39.977 39.977 41.501 -1.524 RESID 11 (L): H 8.757 8.757 8.239 0.518 RESID 12 (N): N 116.313 116.313 118.062 -1.749 RESID 12 (N): HA 4.564 4.564 4.509 0.055 RESID 12 (N): C 178.900 178.900 177.636 1.264 RESID 12 (N): CA 54.065 54.065 55.395 -1.330 RESID 12 (N): CB 36.993 36.993 37.797 -0.804 RESID 12 (N): H 8.850 8.850 8.592 0.258 RESID 13 (S): N 114.747 114.747 115.403 -0.656 RESID 13 (S): HA 4.370 4.370 4.156 0.214 RESID 13 (S): C 176.515 176.515 175.515 1.000 RESID 13 (S): CA 61.141 61.141 61.447 -0.305 RESID 13 (S): CB 63.044 63.044 62.932 0.112 RESID 13 (S): H 7.672 7.672 7.690 -0.018 RESID 14 (Q): N 119.954 119.954 117.382 2.572 RESID 14 (Q): HA 4.218 4.218 4.157 0.061 RESID 14 (Q): C 178.208 178.208 176.754 1.454 RESID 14 (Q): CA 57.749 57.749 57.887 -0.138 RESID 14 (Q): CB 28.700 28.700 29.197 -0.497 RESID 14 (Q): H 7.573 7.573 7.506 0.067 RESID 15 (T): N 107.493 107.493 106.619 0.874 RESID 15 (T): HA 3.899 3.899 4.243 -0.344 RESID 15 (T): C 174.683 174.683 175.054 -0.371 RESID 15 (T): CA 61.551 61.551 60.909 0.642 RESID 15 (T): CB 69.226 69.226 69.298 -0.072 RESID 15 (T): H 7.741 7.741 6.983 0.758 RESID 16 (A): N 124.034 124.034 126.108 -2.074 RESID 16 (A): HA 4.135 4.135 3.964 0.171 RESID 16 (A): C 179.899 179.899 178.845 1.054 RESID 16 (A): CA 56.207 56.207 55.570 0.637 RESID 16 (A): CB 18.724 18.724 17.710 1.014 RESID 16 (A): H 6.873 6.873 7.754 -0.881 RESID 17 (V): N 117.150 117.150 118.125 -0.975 RESID 17 (V): HA 3.714 3.714 3.958 -0.244 RESID 17 (V): C 178.537 178.537 177.523 1.014 RESID 17 (V): CA 66.508 66.508 64.756 1.752 RESID 17 (V): CB 31.693 31.693 31.092 0.601 RESID 17 (V): H 8.162 8.162 8.297 -0.135 RESID 18 (Q): N 119.489 119.489 120.197 -0.708 RESID 18 (Q): HA 4.057 4.057 4.064 -0.007 RESID 18 (Q): C 180.429 180.429 178.609 1.820 RESID 18 (Q): CA 59.699 59.699 59.257 0.443 RESID 18 (Q): CB 29.186 29.186 28.480 0.706 RESID 18 (Q): H 8.451 8.451 7.921 0.530 RESID 19 (F): N 117.940 117.940 117.600 0.340 RESID 19 (F): HA 4.830 4.830 4.540 0.290 RESID 19 (F): C 177.858 177.858 178.030 -0.172 RESID 19 (F): CA 57.029 57.029 57.769 -0.740 RESID 19 (F): CB 35.905 35.905 38.304 -2.399 RESID 19 (F): H 8.924 8.924 8.585 0.339 RESID 20 (Q): N 120.297 120.297 120.663 -0.366 RESID 20 (Q): HA 4.106 4.106 3.923 0.183 RESID 20 (Q): C 178.986 178.986 178.235 0.751 RESID 20 (Q): CA 59.563 59.563 59.992 -0.429 RESID 20 (Q): CB 27.895 27.895 28.474 -0.579 RESID 20 (Q): H 8.264 8.264 7.877 0.387 RESID 21 (Q): N 118.595 118.595 118.300 0.295 RESID 21 (Q): HA 4.082 4.082 4.079 0.003 RESID 21 (Q): C 178.806 178.806 178.598 0.208 RESID 21 (Q): CA 59.170 59.170 58.750 0.420 RESID 21 (Q): CB 28.196 28.196 28.746 -0.550 RESID 21 (Q): H 8.527 8.527 7.801 0.726 RESID 22 (Y): N 119.594 119.594 121.233 -1.639 RESID 22 (Y): HA 4.247 4.247 4.248 -0.001 RESID 22 (Y): C 177.789 177.789 176.952 0.837 RESID 22 (Y): CA 61.712 61.712 60.375 1.337 RESID 22 (Y): CB 38.724 38.724 38.435 0.289 RESID 22 (Y): H 7.843 7.843 7.598 0.245 RESID 23 (A): N 120.663 120.663 121.799 -1.136 RESID 23 (A): HA 3.857 3.857 3.641 0.216 RESID 23 (A): C 179.319 179.319 178.561 0.758 RESID 23 (A): CA 55.589 55.589 54.958 0.631 RESID 23 (A): CB 18.482 18.482 18.188 0.294 RESID 23 (A): H 8.612 8.612 8.642 -0.030 RESID 24 (A): N 119.002 119.002 120.722 -1.720 RESID 24 (A): HA 3.938 3.938 4.029 -0.091 RESID 24 (A): C 178.987 178.987 179.185 -0.198 RESID 24 (A): CA 54.317 54.317 54.436 -0.119 RESID 24 (A): CB 17.891 17.891 18.351 -0.460 RESID 24 (A): H 8.168 8.168 8.160 0.008 RESID 25 (Q): N 115.599 115.599 116.718 -1.119 RESID 25 (Q): HA 4.004 4.004 4.014 -0.010 RESID 25 (Q): C 177.818 177.818 177.633 0.185 RESID 25 (Q): CA 57.454 57.454 58.267 -0.814 RESID 25 (Q): CB 28.455 28.455 28.741 -0.287 RESID 25 (Q): H 7.300 7.300 7.548 -0.248 RESID 26 (Q): N 116.989 116.989 116.794 0.195 RESID 26 (Q): HA 3.704 3.704 3.918 -0.214 RESID 26 (Q): C 175.979 175.979 176.048 -0.069 RESID 26 (Q): CA 56.788 56.788 57.145 -0.357 RESID 26 (Q): CB 29.080 29.080 30.111 -1.031 RESID 26 (Q): H 7.401 7.401 7.193 0.208 RESID 27 (Y): N 114.712 114.712 117.660 -2.948 RESID 27 (Y): HA 5.078 5.078 4.952 0.126 RESID 27 (Y): C 172.931 172.931 173.615 -0.684 RESID 27 (Y): CA 55.167 55.167 54.071 1.096 RESID 27 (Y): CB 39.660 39.660 38.178 1.482 RESID 27 (Y): H 7.675 7.675 8.303 -0.628 RESID 28 (P): HA 4.362 4.362 4.573 -0.211 RESID 28 (P): C 179.333 179.333 178.000 1.333 RESID 28 (P): CA 64.394 64.394 64.055 0.339 RESID 28 (P): CB 31.254 31.254 32.142 -0.889 RESID 29 (G): N 110.091 110.091 112.667 -2.576 RESID 29 (G): C 173.218 173.218 174.531 -1.313 RESID 29 (G): CA 45.912 45.912 45.367 0.545 RESID 29 (G): H 8.826 8.826 8.871 -0.045 RESID 30 (N): N 118.603 118.603 121.457 -2.854 RESID 30 (N): HA 4.999 4.999 5.075 -0.076 RESID 30 (N): C 173.977 173.977 174.742 -0.765 RESID 30 (N): CA 51.185 51.185 51.599 -0.414 RESID 30 (N): CB 38.426 38.426 38.131 0.295 RESID 30 (N): H 7.293 7.293 7.738 -0.445 RESID 31 (Y): N 125.240 125.240 126.149 -0.909 RESID 31 (Y): HA 3.898 3.898 3.986 -0.088 RESID 31 (Y): C 177.343 177.343 176.754 0.589 RESID 31 (Y): CA 61.811 61.811 63.390 -1.579 RESID 31 (Y): CB 38.357 38.357 39.035 -0.679 RESID 31 (Y): H 8.509 8.509 7.923 0.586 RESID 32 (E): N 118.993 118.993 116.468 2.525 RESID 32 (E): HA 3.900 3.900 3.761 0.139 RESID 32 (E): C 179.549 179.549 178.551 0.998 RESID 32 (E): CA 60.112 60.112 59.469 0.643 RESID 32 (E): CB 29.168 29.168 28.037 1.131 RESID 32 (E): H 8.714 8.714 8.757 -0.043 RESID 33 (Q): N 117.037 117.037 118.650 -1.613 RESID 33 (Q): HA 3.733 3.733 3.967 -0.234 RESID 33 (Q): C 179.119 179.119 178.800 0.319 RESID 33 (Q): CA 57.702 57.702 58.478 -0.776 RESID 33 (Q): CB 27.626 27.626 27.508 0.118 RESID 33 (Q): H 7.536 7.536 8.336 -0.800 RESID 34 (Q): N 117.723 117.723 119.354 -1.631 RESID 34 (Q): HA 3.811 3.811 4.109 -0.298 RESID 34 (Q): C 177.634 177.634 178.594 -0.960 RESID 34 (Q): CA 60.165 60.165 59.485 0.680 RESID 34 (Q): CB 27.501 27.501 28.460 -0.959 RESID 34 (Q): H 7.968 7.968 8.471 -0.503 RESID 35 (Q): N 115.293 115.293 118.766 -3.473 RESID 35 (Q): HA 3.791 3.791 4.061 -0.270 RESID 35 (Q): C 178.757 178.757 178.639 0.118 RESID 35 (Q): CA 58.610 58.610 58.155 0.455 RESID 35 (Q): CB 28.205 28.205 28.215 -0.010 RESID 35 (Q): H 7.870 7.870 7.571 0.299 RESID 36 (I): N 120.769 120.769 120.980 -0.211 RESID 36 (I): HA 3.564 3.564 3.685 -0.121 RESID 36 (I): C 178.273 178.273 178.170 0.103 RESID 36 (I): CA 65.236 65.236 65.246 -0.010 RESID 36 (I): CB 38.373 38.373 37.708 0.666 RESID 36 (I): H 7.503 7.503 8.017 -0.514 RESID 37 (L): N 121.056 121.056 121.794 -0.738 RESID 37 (L): HA 4.309 4.309 4.118 0.191 RESID 37 (L): C 178.348 178.348 178.370 -0.022 RESID 37 (L): CA 57.734 57.734 58.198 -0.464 RESID 37 (L): CB 41.516 41.516 41.818 -0.302 RESID 37 (L): H 7.678 7.678 8.077 -0.399 RESID 38 (I): N 119.334 119.334 119.573 -0.239 RESID 38 (I): HA 3.341 3.341 3.677 -0.336 RESID 38 (I): C 177.371 177.371 177.954 -0.583 RESID 38 (I): CA 67.085 67.085 65.794 1.291 RESID 38 (I): CB 38.349 38.349 37.569 0.779 RESID 38 (I): H 8.702 8.702 8.060 0.642 RESID 39 (R): N 117.798 117.798 120.004 -2.206 RESID 39 (R): HA 4.215 4.215 4.030 0.185 RESID 39 (R): C 179.555 179.555 178.825 0.730 RESID 39 (R): CA 59.459 59.459 59.239 0.220 RESID 39 (R): CB 29.752 29.752 29.728 0.024 RESID 39 (R): H 7.739 7.739 8.167 -0.428 RESID 40 (Q): N 119.432 119.432 119.094 0.338 RESID 40 (Q): HA 4.137 4.137 4.193 -0.056 RESID 40 (Q): C 179.522 179.522 178.424 1.098 RESID 40 (Q): CA 59.260 59.260 58.716 0.544 RESID 40 (Q): CB 28.358 28.358 28.696 -0.338 RESID 40 (Q): H 7.811 7.811 7.625 0.186 RESID 41 (L): N 121.592 121.592 120.493 1.099 RESID 41 (L): HA 3.687 3.687 3.888 -0.201 RESID 41 (L): C 178.974 178.974 179.578 -0.604 RESID 41 (L): CA 57.963 57.963 58.066 -0.103 RESID 41 (L): CB 39.852 39.852 41.437 -1.585 RESID 41 (L): H 8.648 8.648 8.504 0.144 RESID 42 (Q): N 119.054 119.054 117.735 1.319 RESID 42 (Q): HA 4.544 4.544 4.261 0.283 RESID 42 (Q): C 180.176 180.176 178.537 1.639 RESID 42 (Q): CA 59.234 59.234 59.780 -0.546 RESID 42 (Q): CB 27.920 27.920 28.681 -0.761 RESID 42 (Q): H 8.641 8.641 8.535 0.106 RESID 43 (E): N 121.517 121.517 119.861 1.656 RESID 43 (E): HA 4.236 4.236 4.101 0.135 RESID 43 (E): C 179.721 179.721 178.836 0.885 RESID 43 (E): CA 59.667 59.667 59.170 0.497 RESID 43 (E): CB 29.258 29.258 29.254 0.004 RESID 43 (E): H 8.111 8.111 7.820 0.291 RESID 44 (Q): N 119.240 119.240 119.403 -0.163 RESID 44 (Q): HA 4.116 4.116 4.175 -0.059 RESID 44 (Q): C 179.012 179.012 178.313 0.699 RESID 44 (Q): CA 59.149 59.149 58.701 0.448 RESID 44 (Q): CB 28.854 28.854 28.732 0.122 RESID 44 (Q): H 8.372 8.372 7.755 0.617 RESID 45 (H): N 121.705 121.705 118.252 3.453 RESID 45 (H): HA 4.280 4.280 4.426 -0.146 RESID 45 (H): C 176.395 176.395 177.561 -1.166 RESID 45 (H): CA 60.359 60.359 59.743 0.616 RESID 45 (H): CB 32.325 32.325 30.119 2.206 RESID 45 (H): H 9.472 9.472 8.495 0.977 RESID 46 (Y): N 119.039 119.039 120.697 -1.658 RESID 46 (Y): HA 3.849 3.849 4.197 -0.348 RESID 46 (Y): C 176.664 176.664 177.458 -0.794 RESID 46 (Y): CA 62.251 62.251 61.992 0.259 RESID 46 (Y): CB 37.672 37.672 38.372 -0.700 RESID 46 (Y): H 8.253 8.253 8.257 -0.004 RESID 47 (Q): N 116.407 116.407 117.689 -1.282 RESID 47 (Q): HA 3.784 3.784 3.923 -0.139 RESID 47 (Q): C 179.048 179.048 178.240 0.808 RESID 47 (Q): CA 58.949 58.949 59.424 -0.475 RESID 47 (Q): CB 28.181 28.181 28.217 -0.036 RESID 47 (Q): H 7.814 7.814 7.831 -0.017 RESID 48 (Q): N 119.803 119.803 120.120 -0.317 RESID 48 (Q): HA 3.977 3.977 4.060 -0.083 RESID 48 (Q): C 177.741 177.741 178.342 -0.601 RESID 48 (Q): CA 58.314 58.314 59.129 -0.815 RESID 48 (Q): CB 28.328 28.328 28.375 -0.047 RESID 48 (Q): H 8.645 8.645 7.848 0.797 RESID 49 (Y): N 121.342 121.342 120.658 0.684 RESID 49 (Y): HA 3.640 3.640 4.114 -0.474 RESID 49 (Y): C 176.021 176.021 177.715 -1.694 RESID 49 (Y): CA 62.109 62.109 61.723 0.386 RESID 49 (Y): CB 38.907 38.907 38.402 0.505 RESID 49 (Y): H 9.105 9.105 7.690 1.415 RESID 50 (M): N 115.522 115.522 118.618 -3.096 RESID 50 (M): HA 4.040 4.040 3.883 0.157 RESID 50 (M): C 179.841 179.841 178.042 1.799 RESID 50 (M): CA 56.623 56.623 58.417 -1.794 RESID 50 (M): CB 30.099 30.099 32.463 -2.364 RESID 50 (M): H 8.060 8.060 8.009 0.051 RESID 51 (Q): N 118.942 118.942 118.745 0.197 RESID 51 (Q): HA 4.065 4.065 3.877 0.188 RESID 51 (Q): C 178.707 178.707 178.343 0.364 RESID 51 (Q): CA 58.941 58.941 59.322 -0.381 RESID 51 (Q): CB 28.489 28.489 28.648 -0.159 RESID 51 (Q): H 7.830 7.830 8.372 -0.542 RESID 52 (Q): N 119.210 119.210 119.802 -0.592 RESID 52 (Q): HA 4.057 4.057 4.062 -0.005 RESID 52 (Q): C 178.738 178.738 178.488 0.250 RESID 52 (Q): CA 58.749 58.749 58.367 0.382 RESID 52 (Q): CB 28.403 28.403 28.246 0.157 RESID 52 (Q): H 8.187 8.187 7.811 0.376 RESID 53 (L): N 121.233 121.233 119.821 1.412 RESID 53 (L): HA 3.841 3.841 3.871 -0.030 RESID 53 (L): C 179.191 179.191 178.751 0.440 RESID 53 (L): CA 57.745 57.745 57.431 0.314 RESID 53 (L): CB 41.866 41.866 41.578 0.288 RESID 53 (L): H 8.441 8.441 7.640 0.801 RESID 54 (Y): N 118.505 118.505 119.877 -1.372 RESID 54 (Y): HA 4.318 4.318 4.056 0.262 RESID 54 (Y): C 177.535 177.535 176.979 0.556 RESID 54 (Y): CA 60.477 60.477 61.680 -1.203 RESID 54 (Y): CB 37.786 37.786 37.850 -0.064 RESID 54 (Y): H 7.819 7.819 8.131 -0.312 RESID 55 (Q): N 117.299 117.299 117.964 -0.665 RESID 55 (Q): HA 3.899 3.899 3.580 0.319 RESID 55 (Q): C 179.041 179.041 178.148 0.893 RESID 55 (Q): CA 58.709 58.709 58.691 0.018 RESID 55 (Q): CB 28.215 28.215 28.400 -0.185 RESID 55 (Q): H 7.735 7.735 7.638 0.097 RESID 56 (V): N 120.879 120.879 120.650 0.229 RESID 56 (V): HA 3.792 3.792 3.596 0.196 RESID 56 (V): C 178.262 178.262 177.971 0.291 RESID 56 (V): CA 65.942 65.942 66.460 -0.519 RESID 56 (V): CB 31.879 31.879 31.084 0.795 RESID 56 (V): H 8.014 8.014 7.673 0.341 RESID 57 (Q): N 120.513 120.513 119.315 1.198 RESID 57 (Q): HA 4.060 4.060 3.970 0.090 RESID 57 (Q): C 178.772 178.772 178.852 -0.080 RESID 57 (Q): CA 58.616 58.616 59.390 -0.774 RESID 57 (Q): CB 27.985 27.985 28.636 -0.651 RESID 57 (Q): H 8.103 8.103 7.981 0.122 RESID 58 (L): N 121.244 121.244 119.809 1.435 RESID 58 (L): HA 4.005 4.005 3.879 0.126 RESID 58 (L): C 179.134 179.134 178.516 0.618 RESID 58 (L): CA 57.506 57.506 57.296 0.210 RESID 58 (L): CB 41.803 41.803 41.336 0.468 RESID 58 (L): H 8.176 8.176 8.156 0.020 RESID 59 (A): N 121.608 121.608 122.315 -0.707 RESID 59 (A): HA 4.165 4.165 3.858 0.307 RESID 59 (A): C 180.497 180.497 179.786 0.711 RESID 59 (A): CA 54.582 54.582 55.083 -0.501 RESID 59 (A): CB 18.053 18.053 18.099 -0.046 RESID 59 (A): H 7.833 7.833 8.209 -0.376 RESID 60 (Q): N 118.335 118.335 117.558 0.777 RESID 60 (Q): HA 4.148 4.148 3.893 0.255 RESID 60 (Q): C 178.334 178.334 178.942 -0.608 RESID 60 (Q): CA 57.977 57.977 58.912 -0.935 RESID 60 (Q): CB 28.435 28.435 28.584 -0.149 RESID 60 (Q): H 8.081 8.081 7.772 0.309 RESID 61 (Q): N 120.206 120.206 119.131 1.075 RESID 61 (Q): HA 4.162 4.162 3.985 0.177 RESID 61 (Q): C 178.002 178.002 178.609 -0.607 RESID 61 (Q): CA 57.905 57.905 59.038 -1.133 RESID 61 (Q): CB 28.579 28.579 28.609 -0.030 RESID 61 (Q): H 8.111 8.111 7.863 0.248 RESID 62 (Q): N 118.980 118.980 118.952 0.028 RESID 62 (Q): HA 4.129 4.129 4.084 0.045 RESID 62 (Q): C 177.624 177.624 178.366 -0.742 RESID 62 (Q): CA 57.636 57.636 58.464 -0.828 RESID 62 (Q): CB 28.636 28.636 28.525 0.111 RESID 62 (Q): H 8.203 8.203 8.485 -0.282 RESID 63 (A): N 122.712 122.712 121.636 1.076 RESID 63 (A): HA 4.206 4.206 4.120 0.086 RESID 63 (A): C 178.922 178.922 178.117 0.805 RESID 63 (A): CA 53.896 53.896 54.680 -0.784 RESID 63 (A): CB 18.459 18.459 18.262 0.197 RESID 63 (A): H 8.004 8.004 8.114 -0.110 RESID 64 (A): N 120.813 120.813 120.396 0.417 RESID 64 (A): HA 4.232 4.232 4.230 0.002 RESID 64 (A): C 178.732 178.732 178.848 -0.116 RESID 64 (A): CA 53.516 53.516 53.447 0.069 RESID 64 (A): CB 18.630 18.630 19.477 -0.848 RESID 64 (A): H 7.837 7.837 7.517 0.320 RESID 65 (L): N 119.196 119.196 119.138 0.058 RESID 65 (L): HA 4.257 4.257 4.014 0.243 RESID 65 (L): C 178.038 178.038 177.663 0.375 RESID 65 (L): CA 55.822 55.822 56.786 -0.964 RESID 65 (L): CB 42.264 42.264 42.626 -0.362 RESID 65 (L): H 7.765 7.765 8.057 -0.292 RESID 66 (Q): N 119.365 119.365 113.954 5.411 RESID 66 (Q): HA 4.275 4.275 3.893 0.382 RESID 66 (Q): C 176.120 176.120 175.021 1.099 RESID 66 (Q): CA 56.067 56.067 56.351 -0.284 RESID 66 (Q): CB 29.132 29.132 26.819 2.313 RESID 66 (Q): H 7.967 7.967 8.047 -0.080 RESID 67 (K): N 121.521 121.521 114.242 7.279 RESID 67 (K): HA 4.309 4.309 3.846 0.463 RESID 67 (K): C 176.437 176.437 176.057 0.380 RESID 67 (K): CA 56.389 56.389 57.266 -0.877 RESID 67 (K): CB 33.041 33.041 30.833 2.208 RESID 67 (K): H 8.053 8.053 8.296 -0.243 RESID 68 (Q): N 121.970 121.970 119.029 2.941 RESID 68 (Q): HA 4.339 4.339 4.234 0.105 RESID 68 (Q): C 175.120 175.120 175.603 -0.483 RESID 68 (Q): CA 56.000 56.000 56.092 -0.092 RESID 68 (Q): CB 29.498 29.498 27.507 1.991 RESID 68 (Q): H 8.314 8.314 7.885 0.429 N HA C CA CB H RESID 3 (Q): 4.730 0.230 -0.474 -0.107 1.117 0.095 RESID 4 (K): 1.439 -0.047 -0.861 0.512 0.722 0.184 RESID 5 (Q): -0.750 -0.050 0.453 0.853 -0.021 0.422 RESID 6 (Q): -0.030 0.030 0.539 0.357 0.374 -0.155 RESID 7 (I): 1.325 -0.184 -0.073 0.347 0.520 0.080 RESID 8 (M): -1.427 -0.123 -0.954 0.460 0.513 0.667 RESID 9 (A): -2.774 0.085 1.294 0.199 0.034 -0.229 RESID 10 (A): -0.983 0.152 1.669 0.327 0.767 -0.177 RESID 11 (L): 2.421 -0.027 -0.506 0.684 -1.524 0.518 RESID 12 (N): -1.749 0.055 1.264 -1.330 -0.804 0.258 RESID 13 (S): -0.656 0.214 1.000 -0.305 0.112 -0.018 RESID 14 (Q): 2.572 0.061 1.454 -0.138 -0.497 0.067 RESID 15 (T): 0.874 -0.344 -0.371 0.642 -0.072 0.758 RESID 16 (A): -2.074 0.171 1.054 0.637 1.014 -0.881 RESID 17 (V): -0.975 -0.244 1.014 1.752 0.601 -0.135 RESID 18 (Q): -0.708 -0.007 1.820 0.443 0.706 0.530 RESID 19 (F): 0.340 0.290 -0.172 -0.740 -2.399 0.339 RESID 20 (Q): -0.366 0.183 0.751 -0.429 -0.579 0.387 RESID 21 (Q): 0.295 0.003 0.208 0.420 -0.550 0.726 RESID 22 (Y): -1.639 -0.001 0.837 1.337 0.289 0.245 RESID 23 (A): -1.136 0.216 0.758 0.631 0.294 -0.030 RESID 24 (A): -1.720 -0.091 -0.198 -0.119 -0.460 0.008 RESID 25 (Q): -1.119 -0.010 0.185 -0.814 -0.287 -0.248 RESID 26 (Q): 0.195 -0.214 -0.069 -0.357 -1.031 0.208 RESID 27 (Y): -2.948 0.126 -0.684 1.096 1.482 -0.628 RESID 28 (P): ----- -0.211 1.333 0.339 -0.889 ----- RESID 29 (G): -2.576 ----- -1.313 0.545 ----- -0.045 RESID 30 (N): -2.854 -0.076 -0.765 -0.414 0.295 -0.445 RESID 31 (Y): -0.909 -0.088 0.589 -1.579 -0.679 0.586 RESID 32 (E): 2.525 0.139 0.998 0.643 1.131 -0.043 RESID 33 (Q): -1.613 -0.234 0.319 -0.776 0.118 -0.800 RESID 34 (Q): -1.631 -0.298 -0.960 0.680 -0.959 -0.503 RESID 35 (Q): -3.473 -0.270 0.118 0.455 -0.010 0.299 RESID 36 (I): -0.211 -0.121 0.103 -0.010 0.666 -0.514 RESID 37 (L): -0.738 0.191 -0.022 -0.464 -0.302 -0.399 RESID 38 (I): -0.239 -0.336 -0.583 1.291 0.779 0.642 RESID 39 (R): -2.206 0.185 0.730 0.220 0.024 -0.428 RESID 40 (Q): 0.338 -0.056 1.098 0.544 -0.338 0.186 RESID 41 (L): 1.099 -0.201 -0.604 -0.103 -1.585 0.144 RESID 42 (Q): 1.319 0.283 1.639 -0.546 -0.761 0.106 RESID 43 (E): 1.656 0.135 0.885 0.497 0.004 0.291 RESID 44 (Q): -0.163 -0.059 0.699 0.448 0.122 0.617 RESID 45 (H): 3.453 -0.146 -1.166 0.616 2.206 0.977 RESID 46 (Y): -1.658 -0.348 -0.794 0.259 -0.700 -0.004 RESID 47 (Q): -1.282 -0.139 0.808 -0.475 -0.036 -0.017 RESID 48 (Q): -0.317 -0.083 -0.601 -0.815 -0.047 0.797 RESID 49 (Y): 0.684 -0.474 -1.694 0.386 0.505 1.415 RESID 50 (M): -3.096 0.157 1.799 -1.794 -2.364 0.051 RESID 51 (Q): 0.197 0.188 0.364 -0.381 -0.159 -0.542 RESID 52 (Q): -0.592 -0.005 0.250 0.382 0.157 0.376 RESID 53 (L): 1.412 -0.030 0.440 0.314 0.288 0.801 RESID 54 (Y): -1.372 0.262 0.556 -1.203 -0.064 -0.312 RESID 55 (Q): -0.665 0.319 0.893 0.018 -0.185 0.097 RESID 56 (V): 0.229 0.196 0.291 -0.519 0.795 0.341 RESID 57 (Q): 1.198 0.090 -0.080 -0.774 -0.651 0.122 RESID 58 (L): 1.435 0.126 0.618 0.210 0.468 0.020 RESID 59 (A): -0.707 0.307 0.711 -0.501 -0.046 -0.376 RESID 60 (Q): 0.777 0.255 -0.608 -0.935 -0.149 0.309 RESID 61 (Q): 1.075 0.177 -0.607 -1.133 -0.030 0.248 RESID 62 (Q): 0.028 0.045 -0.742 -0.828 0.111 -0.282 RESID 63 (A): 1.076 0.086 0.805 -0.784 0.197 -0.110 RESID 64 (A): 0.417 0.002 -0.116 0.069 -0.848 0.320 RESID 65 (L): 0.058 0.243 0.375 -0.964 -0.362 -0.292 RESID 66 (Q): 5.411 0.382 1.099 -0.284 2.313 -0.080 RESID 67 (K): 7.279 0.463 0.380 -0.877 2.208 -0.243 RESID 68 (Q): 2.941 0.105 -0.483 -0.092 1.991 0.429 DATA CS_STAT_INFO N RMS: 1.989 ppm Count: 65 Average Difference: -0.022 +/- 2.004 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 68 Average Difference: -0.039 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.849 ppm Count: 67 Average Difference: -0.257 +/- 0.815 ppm DATA CS_STAT_INFO CA RMS: 0.711 ppm Count: 67 Average Difference: 0.034 +/- 0.716 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 66 Average Difference: -0.079 +/- 0.931 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 65 Average Difference: -0.104 +/- 0.437 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.334 0.113 RESID 2 (Q): C 176.144 176.144 175.125 1.019 RESID 2 (Q): CA 56.209 56.209 55.748 0.461 RESID 2 (Q): CB 29.459 29.459 26.293 3.166 RESID 3 (Q): N 122.052 122.052 122.608 -0.556 RESID 3 (Q): HA 4.323 4.323 4.273 0.050 RESID 3 (Q): C 176.988 176.988 175.512 1.476 RESID 3 (Q): CA 57.403 57.403 56.417 0.986 RESID 3 (Q): CB 29.239 29.239 27.557 1.682 RESID 3 (Q): H 8.780 8.780 8.055 0.725 RESID 4 (K): N 121.855 121.855 118.970 2.885 RESID 4 (K): HA 4.004 4.004 4.751 -0.747 RESID 4 (K): C 177.638 177.638 177.604 0.034 RESID 4 (K): CA 60.239 60.239 57.026 3.213 RESID 4 (K): CB 32.699 32.699 34.069 -1.370 RESID 4 (K): H 8.528 8.528 8.531 -0.003 RESID 5 (Q): N 116.397 116.397 120.092 -3.695 RESID 5 (Q): HA 3.941 3.941 4.052 -0.111 RESID 5 (Q): C 178.761 178.761 178.173 0.588 RESID 5 (Q): CA 59.349 59.349 58.970 0.379 RESID 5 (Q): CB 27.950 27.950 28.564 -0.614 RESID 5 (Q): H 8.223 8.223 7.620 0.603 RESID 6 (Q): N 119.262 119.262 118.927 0.335 RESID 6 (Q): HA 4.128 4.128 4.107 0.021 RESID 6 (Q): C 179.018 179.018 178.670 0.348 RESID 6 (Q): CA 59.089 59.089 59.055 0.034 RESID 6 (Q): CB 28.710 28.710 28.079 0.631 RESID 6 (Q): H 7.848 7.848 8.624 -0.776 RESID 7 (I): N 121.296 121.296 120.052 1.244 RESID 7 (I): HA 3.583 3.583 3.754 -0.171 RESID 7 (I): C 177.833 177.833 178.059 -0.226 RESID 7 (I): CA 65.129 65.129 64.837 0.292 RESID 7 (I): CB 38.206 38.206 37.738 0.468 RESID 7 (I): H 8.095 8.095 7.477 0.618 RESID 8 (M): N 117.603 117.603 119.250 -1.647 RESID 8 (M): HA 3.985 3.985 4.139 -0.154 RESID 8 (M): C 177.355 177.355 178.327 -0.972 RESID 8 (M): CA 59.932 59.932 59.572 0.360 RESID 8 (M): CB 32.721 32.721 32.281 0.440 RESID 8 (M): H 8.672 8.672 7.758 0.914 RESID 9 (A): N 118.774 118.774 121.397 -2.623 RESID 9 (A): HA 4.046 4.046 4.002 0.044 RESID 9 (A): C 180.546 180.546 179.268 1.278 RESID 9 (A): CA 55.385 55.385 55.148 0.237 RESID 9 (A): CB 17.898 17.898 17.895 0.003 RESID 9 (A): H 7.795 7.795 8.255 -0.460 RESID 10 (A): N 120.854 120.854 121.702 -0.848 RESID 10 (A): HA 4.205 4.205 4.026 0.179 RESID 10 (A): C 181.200 181.200 179.656 1.544 RESID 10 (A): CA 55.012 55.012 54.986 0.026 RESID 10 (A): CB 19.261 19.261 18.229 1.032 RESID 10 (A): H 7.438 7.438 7.604 -0.167 RESID 11 (L): N 120.775 120.775 118.564 2.211 RESID 11 (L): HA 3.748 3.748 3.746 0.002 RESID 11 (L): C 179.041 179.041 179.289 -0.248 RESID 11 (L): CA 58.346 58.346 57.861 0.485 RESID 11 (L): CB 39.977 39.977 41.308 -1.331 RESID 11 (L): H 8.757 8.757 8.488 0.269 RESID 12 (N): N 116.313 116.313 118.233 -1.920 RESID 12 (N): HA 4.564 4.564 4.502 0.062 RESID 12 (N): C 178.900 178.900 177.824 1.076 RESID 12 (N): CA 54.065 54.065 55.796 -1.731 RESID 12 (N): CB 36.993 36.993 37.852 -0.860 RESID 12 (N): H 8.850 8.850 8.571 0.279 RESID 13 (S): N 114.747 114.747 115.860 -1.113 RESID 13 (S): HA 4.370 4.370 4.175 0.195 RESID 13 (S): C 176.515 176.515 176.252 0.263 RESID 13 (S): CA 61.141 61.141 60.861 0.280 RESID 13 (S): CB 63.044 63.044 62.971 0.073 RESID 13 (S): H 7.672 7.672 7.948 -0.276 RESID 14 (Q): N 119.954 119.954 118.475 1.479 RESID 14 (Q): HA 4.218 4.218 4.077 0.141 RESID 14 (Q): C 178.208 178.208 177.951 0.257 RESID 14 (Q): CA 57.749 57.749 58.278 -0.529 RESID 14 (Q): CB 28.700 28.700 29.157 -0.457 RESID 14 (Q): H 7.573 7.573 8.022 -0.449 RESID 15 (T): N 107.493 107.493 107.556 -0.063 RESID 15 (T): HA 3.899 3.899 4.198 -0.299 RESID 15 (T): C 174.683 174.683 175.190 -0.507 RESID 15 (T): CA 61.551 61.551 61.750 -0.199 RESID 15 (T): CB 69.226 69.226 69.291 -0.065 RESID 15 (T): H 7.741 7.741 7.900 -0.159 RESID 16 (A): N 124.034 124.034 126.071 -2.037 RESID 16 (A): HA 4.135 4.135 3.944 0.191 RESID 16 (A): C 179.899 179.899 178.769 1.130 RESID 16 (A): CA 56.207 56.207 55.595 0.612 RESID 16 (A): CB 18.724 18.724 17.985 0.739 RESID 16 (A): H 6.873 6.873 7.481 -0.608 RESID 17 (V): N 117.150 117.150 117.915 -0.765 RESID 17 (V): HA 3.714 3.714 3.768 -0.054 RESID 17 (V): C 178.537 178.537 177.471 1.066 RESID 17 (V): CA 66.508 66.508 65.157 1.351 RESID 17 (V): CB 31.693 31.693 31.884 -0.191 RESID 17 (V): H 8.162 8.162 8.466 -0.304 RESID 18 (Q): N 119.489 119.489 119.498 -0.009 RESID 18 (Q): HA 4.057 4.057 4.026 0.031 RESID 18 (Q): C 180.429 180.429 178.599 1.830 RESID 18 (Q): CA 59.699 59.699 59.206 0.493 RESID 18 (Q): CB 29.186 29.186 28.088 1.098 RESID 18 (Q): H 8.451 8.451 8.252 0.199 RESID 19 (F): N 117.940 117.940 118.267 -0.327 RESID 19 (F): HA 4.830 4.830 4.581 0.249 RESID 19 (F): C 177.858 177.858 177.970 -0.112 RESID 19 (F): CA 57.029 57.029 57.647 -0.618 RESID 19 (F): CB 35.905 35.905 38.521 -2.616 RESID 19 (F): H 8.924 8.924 8.293 0.631 RESID 20 (Q): N 120.297 120.297 121.131 -0.834 RESID 20 (Q): HA 4.106 4.106 3.937 0.169 RESID 20 (Q): C 178.986 178.986 178.191 0.795 RESID 20 (Q): CA 59.563 59.563 59.932 -0.369 RESID 20 (Q): CB 27.895 27.895 28.447 -0.552 RESID 20 (Q): H 8.264 8.264 8.046 0.218 RESID 21 (Q): N 118.595 118.595 117.927 0.668 RESID 21 (Q): HA 4.082 4.082 4.031 0.051 RESID 21 (Q): C 178.806 178.806 178.625 0.181 RESID 21 (Q): CA 59.170 59.170 58.759 0.411 RESID 21 (Q): CB 28.196 28.196 28.706 -0.510 RESID 21 (Q): H 8.527 8.527 7.768 0.759 RESID 22 (Y): N 119.594 119.594 120.593 -0.999 RESID 22 (Y): HA 4.247 4.247 4.184 0.063 RESID 22 (Y): C 177.789 177.789 177.027 0.762 RESID 22 (Y): CA 61.712 61.712 60.598 1.114 RESID 22 (Y): CB 38.724 38.724 38.404 0.320 RESID 22 (Y): H 7.843 7.843 7.686 0.157 RESID 23 (A): N 120.663 120.663 121.052 -0.389 RESID 23 (A): HA 3.857 3.857 3.677 0.180 RESID 23 (A): C 179.319 179.319 179.038 0.281 RESID 23 (A): CA 55.589 55.589 54.789 0.800 RESID 23 (A): CB 18.482 18.482 17.986 0.496 RESID 23 (A): H 8.612 8.612 8.653 -0.041 RESID 24 (A): N 119.002 119.002 119.606 -0.604 RESID 24 (A): HA 3.938 3.938 4.097 -0.159 RESID 24 (A): C 178.987 178.987 179.102 -0.115 RESID 24 (A): CA 54.317 54.317 54.294 0.023 RESID 24 (A): CB 17.891 17.891 18.500 -0.609 RESID 24 (A): H 8.168 8.168 8.202 -0.034 RESID 25 (Q): N 115.599 115.599 116.711 -1.112 RESID 25 (Q): HA 4.004 4.004 4.048 -0.044 RESID 25 (Q): C 177.818 177.818 177.635 0.183 RESID 25 (Q): CA 57.454 57.454 57.978 -0.524 RESID 25 (Q): CB 28.455 28.455 28.714 -0.259 RESID 25 (Q): H 7.300 7.300 7.482 -0.182 RESID 26 (Q): N 116.989 116.989 117.053 -0.064 RESID 26 (Q): HA 3.704 3.704 3.906 -0.202 RESID 26 (Q): C 175.979 175.979 175.801 0.178 RESID 26 (Q): CA 56.788 56.788 57.210 -0.422 RESID 26 (Q): CB 29.080 29.080 29.666 -0.586 RESID 26 (Q): H 7.401 7.401 7.191 0.210 RESID 27 (Y): N 114.712 114.712 117.544 -2.832 RESID 27 (Y): HA 5.078 5.078 4.962 0.116 RESID 27 (Y): C 172.931 172.931 173.636 -0.705 RESID 27 (Y): CA 55.167 55.167 54.319 0.848 RESID 27 (Y): CB 39.660 39.660 38.324 1.337 RESID 27 (Y): H 7.675 7.675 8.234 -0.559 RESID 28 (P): HA 4.362 4.362 4.626 -0.264 RESID 28 (P): C 179.333 179.333 178.020 1.313 RESID 28 (P): CA 64.394 64.394 63.783 0.611 RESID 28 (P): CB 31.254 31.254 32.235 -0.981 RESID 29 (G): N 110.091 110.091 112.300 -2.209 RESID 29 (G): C 173.218 173.218 174.360 -1.142 RESID 29 (G): CA 45.912 45.912 45.403 0.509 RESID 29 (G): H 8.826 8.826 8.878 -0.052 RESID 30 (N): N 118.603 118.603 121.147 -2.544 RESID 30 (N): HA 4.999 4.999 4.995 0.004 RESID 30 (N): C 173.977 173.977 174.435 -0.458 RESID 30 (N): CA 51.185 51.185 52.050 -0.865 RESID 30 (N): CB 38.426 38.426 38.587 -0.161 RESID 30 (N): H 7.293 7.293 7.716 -0.423 RESID 31 (Y): N 125.240 125.240 125.882 -0.642 RESID 31 (Y): HA 3.898 3.898 4.018 -0.120 RESID 31 (Y): C 177.343 177.343 176.755 0.588 RESID 31 (Y): CA 61.811 61.811 63.190 -1.379 RESID 31 (Y): CB 38.357 38.357 39.071 -0.714 RESID 31 (Y): H 8.509 8.509 8.178 0.331 RESID 32 (E): N 118.993 118.993 116.801 2.192 RESID 32 (E): HA 3.900 3.900 3.794 0.106 RESID 32 (E): C 179.549 179.549 178.523 1.026 RESID 32 (E): CA 60.112 60.112 59.537 0.575 RESID 32 (E): CB 29.168 29.168 28.055 1.113 RESID 32 (E): H 8.714 8.714 8.773 -0.059 RESID 33 (Q): N 117.037 117.037 118.488 -1.451 RESID 33 (Q): HA 3.733 3.733 3.937 -0.204 RESID 33 (Q): C 179.119 179.119 178.660 0.459 RESID 33 (Q): CA 57.702 57.702 58.292 -0.590 RESID 33 (Q): CB 27.626 27.626 27.556 0.070 RESID 33 (Q): H 7.536 7.536 8.259 -0.723 RESID 34 (Q): N 117.723 117.723 119.593 -1.870 RESID 34 (Q): HA 3.811 3.811 4.115 -0.304 RESID 34 (Q): C 177.634 177.634 178.632 -0.998 RESID 34 (Q): CA 60.165 60.165 59.509 0.656 RESID 34 (Q): CB 27.501 27.501 28.453 -0.952 RESID 34 (Q): H 7.968 7.968 8.475 -0.507 RESID 35 (Q): N 115.293 115.293 118.611 -3.318 RESID 35 (Q): HA 3.791 3.791 4.055 -0.264 RESID 35 (Q): C 178.757 178.757 178.579 0.178 RESID 35 (Q): CA 58.610 58.610 58.172 0.438 RESID 35 (Q): CB 28.205 28.205 28.208 -0.003 RESID 35 (Q): H 7.870 7.870 7.621 0.249 RESID 36 (I): N 120.769 120.769 120.728 0.041 RESID 36 (I): HA 3.564 3.564 3.700 -0.136 RESID 36 (I): C 178.273 178.273 178.277 -0.004 RESID 36 (I): CA 65.236 65.236 65.087 0.149 RESID 36 (I): CB 38.373 38.373 37.688 0.685 RESID 36 (I): H 7.503 7.503 7.611 -0.108 RESID 37 (L): N 121.056 121.056 121.857 -0.801 RESID 37 (L): HA 4.309 4.309 4.150 0.159 RESID 37 (L): C 178.348 178.348 178.157 0.191 RESID 37 (L): CA 57.734 57.734 58.016 -0.282 RESID 37 (L): CB 41.516 41.516 41.904 -0.388 RESID 37 (L): H 7.678 7.678 8.065 -0.387 RESID 38 (I): N 119.334 119.334 119.518 -0.184 RESID 38 (I): HA 3.341 3.341 3.562 -0.221 RESID 38 (I): C 177.371 177.371 177.881 -0.510 RESID 38 (I): CA 67.085 67.085 65.874 1.211 RESID 38 (I): CB 38.349 38.349 37.686 0.663 RESID 38 (I): H 8.702 8.702 8.007 0.695 RESID 39 (R): N 117.798 117.798 120.176 -2.378 RESID 39 (R): HA 4.215 4.215 4.169 0.046 RESID 39 (R): C 179.555 179.555 178.752 0.803 RESID 39 (R): CA 59.459 59.459 59.810 -0.351 RESID 39 (R): CB 29.752 29.752 30.101 -0.349 RESID 39 (R): H 7.739 7.739 8.404 -0.665 RESID 40 (Q): N 119.432 119.432 118.721 0.711 RESID 40 (Q): HA 4.137 4.137 4.056 0.081 RESID 40 (Q): C 179.522 179.522 178.781 0.741 RESID 40 (Q): CA 59.260 59.260 58.951 0.309 RESID 40 (Q): CB 28.358 28.358 28.719 -0.361 RESID 40 (Q): H 7.811 7.811 7.602 0.209 RESID 41 (L): N 121.592 121.592 119.964 1.628 RESID 41 (L): HA 3.687 3.687 3.957 -0.270 RESID 41 (L): C 178.974 178.974 179.504 -0.530 RESID 41 (L): CA 57.963 57.963 57.535 0.428 RESID 41 (L): CB 39.852 39.852 41.179 -1.327 RESID 41 (L): H 8.648 8.648 8.188 0.460 RESID 42 (Q): N 119.054 119.054 118.605 0.449 RESID 42 (Q): HA 4.544 4.544 4.207 0.337 RESID 42 (Q): C 180.176 180.176 178.877 1.299 RESID 42 (Q): CA 59.234 59.234 59.549 -0.315 RESID 42 (Q): CB 27.920 27.920 28.804 -0.884 RESID 42 (Q): H 8.641 8.641 8.565 0.076 RESID 43 (E): N 121.517 121.517 120.045 1.472 RESID 43 (E): HA 4.236 4.236 4.023 0.213 RESID 43 (E): C 179.721 179.721 178.926 0.795 RESID 43 (E): CA 59.667 59.667 59.297 0.370 RESID 43 (E): CB 29.258 29.258 29.452 -0.194 RESID 43 (E): H 8.111 8.111 8.203 -0.092 RESID 44 (Q): N 119.240 119.240 119.009 0.231 RESID 44 (Q): HA 4.116 4.116 4.103 0.014 RESID 44 (Q): C 179.012 179.012 178.861 0.151 RESID 44 (Q): CA 59.149 59.149 58.797 0.352 RESID 44 (Q): CB 28.854 28.854 28.908 -0.054 RESID 44 (Q): H 8.372 8.372 7.998 0.374 RESID 45 (H): N 121.705 121.705 120.107 1.598 RESID 45 (H): HA 4.280 4.280 4.390 -0.110 RESID 45 (H): C 176.395 176.395 176.911 -0.516 RESID 45 (H): CA 60.359 60.359 59.006 1.353 RESID 45 (H): CB 32.325 32.325 29.845 2.480 RESID 45 (H): H 9.472 9.472 8.624 0.848 RESID 46 (Y): N 119.039 119.039 120.273 -1.234 RESID 46 (Y): HA 3.849 3.849 4.098 -0.249 RESID 46 (Y): C 176.664 176.664 177.741 -1.077 RESID 46 (Y): CA 62.251 62.251 62.364 -0.112 RESID 46 (Y): CB 37.672 37.672 38.324 -0.652 RESID 46 (Y): H 8.253 8.253 8.205 0.048 RESID 47 (Q): N 116.407 116.407 117.370 -0.963 RESID 47 (Q): HA 3.784 3.784 3.919 -0.135 RESID 47 (Q): C 179.048 179.048 178.163 0.885 RESID 47 (Q): CA 58.949 58.949 59.051 -0.102 RESID 47 (Q): CB 28.181 28.181 28.327 -0.146 RESID 47 (Q): H 7.814 7.814 7.869 -0.055 RESID 48 (Q): N 119.803 119.803 119.659 0.144 RESID 48 (Q): HA 3.977 3.977 3.990 -0.013 RESID 48 (Q): C 177.741 177.741 178.194 -0.453 RESID 48 (Q): CA 58.314 58.314 58.662 -0.348 RESID 48 (Q): CB 28.328 28.328 28.687 -0.359 RESID 48 (Q): H 8.645 8.645 7.582 1.063 RESID 49 (Y): N 121.342 121.342 120.956 0.386 RESID 49 (Y): HA 3.640 3.640 3.966 -0.326 RESID 49 (Y): C 176.021 176.021 177.597 -1.576 RESID 49 (Y): CA 62.109 62.109 61.682 0.427 RESID 49 (Y): CB 38.907 38.907 38.284 0.623 RESID 49 (Y): H 9.105 9.105 8.397 0.708 RESID 50 (M): N 115.522 115.522 118.340 -2.818 RESID 50 (M): HA 4.040 4.040 3.869 0.171 RESID 50 (M): C 179.841 179.841 178.221 1.620 RESID 50 (M): CA 56.623 56.623 58.699 -2.076 RESID 50 (M): CB 30.099 30.099 32.364 -2.265 RESID 50 (M): H 8.060 8.060 7.903 0.157 RESID 51 (Q): N 118.942 118.942 117.932 1.010 RESID 51 (Q): HA 4.065 4.065 3.941 0.124 RESID 51 (Q): C 178.707 178.707 178.476 0.231 RESID 51 (Q): CA 58.941 58.941 58.858 0.083 RESID 51 (Q): CB 28.489 28.489 28.495 -0.006 RESID 51 (Q): H 7.830 7.830 7.621 0.209 RESID 52 (Q): N 119.210 119.210 120.425 -1.215 RESID 52 (Q): HA 4.057 4.057 4.071 -0.014 RESID 52 (Q): C 178.738 178.738 178.234 0.504 RESID 52 (Q): CA 58.749 58.749 58.185 0.564 RESID 52 (Q): CB 28.403 28.403 28.238 0.165 RESID 52 (Q): H 8.187 8.187 8.152 0.035 RESID 53 (L): N 121.233 121.233 119.963 1.270 RESID 53 (L): HA 3.841 3.841 3.850 -0.009 RESID 53 (L): C 179.191 179.191 178.622 0.569 RESID 53 (L): CA 57.745 57.745 57.345 0.400 RESID 53 (L): CB 41.866 41.866 41.597 0.269 RESID 53 (L): H 8.441 8.441 7.777 0.664 RESID 54 (Y): N 118.505 118.505 120.345 -1.840 RESID 54 (Y): HA 4.318 4.318 4.060 0.258 RESID 54 (Y): C 177.535 177.535 177.127 0.408 RESID 54 (Y): CA 60.477 60.477 61.297 -0.820 RESID 54 (Y): CB 37.786 37.786 37.951 -0.165 RESID 54 (Y): H 7.819 7.819 7.753 0.066 RESID 55 (Q): N 117.299 117.299 118.302 -1.003 RESID 55 (Q): HA 3.899 3.899 3.536 0.363 RESID 55 (Q): C 179.041 179.041 178.294 0.747 RESID 55 (Q): CA 58.709 58.709 58.676 0.033 RESID 55 (Q): CB 28.215 28.215 28.674 -0.459 RESID 55 (Q): H 7.735 7.735 7.633 0.102 RESID 56 (V): N 120.879 120.879 120.825 0.054 RESID 56 (V): HA 3.792 3.792 3.557 0.235 RESID 56 (V): C 178.262 178.262 177.909 0.353 RESID 56 (V): CA 65.942 65.942 66.674 -0.732 RESID 56 (V): CB 31.879 31.879 31.148 0.731 RESID 56 (V): H 8.014 8.014 8.180 -0.166 RESID 57 (Q): N 120.513 120.513 119.369 1.144 RESID 57 (Q): HA 4.060 4.060 3.953 0.107 RESID 57 (Q): C 178.772 178.772 178.815 -0.043 RESID 57 (Q): CA 58.616 58.616 59.416 -0.800 RESID 57 (Q): CB 27.985 27.985 28.564 -0.579 RESID 57 (Q): H 8.103 8.103 7.952 0.151 RESID 58 (L): N 121.244 121.244 119.413 1.831 RESID 58 (L): HA 4.005 4.005 3.932 0.073 RESID 58 (L): C 179.134 179.134 178.582 0.552 RESID 58 (L): CA 57.506 57.506 57.310 0.196 RESID 58 (L): CB 41.803 41.803 41.372 0.431 RESID 58 (L): H 8.176 8.176 7.660 0.516 RESID 59 (A): N 121.608 121.608 122.163 -0.555 RESID 59 (A): HA 4.165 4.165 3.922 0.243 RESID 59 (A): C 180.497 180.497 179.682 0.815 RESID 59 (A): CA 54.582 54.582 54.974 -0.392 RESID 59 (A): CB 18.053 18.053 18.176 -0.123 RESID 59 (A): H 7.833 7.833 7.956 -0.123 RESID 60 (Q): N 118.335 118.335 117.535 0.800 RESID 60 (Q): HA 4.148 4.148 3.944 0.204 RESID 60 (Q): C 178.334 178.334 178.910 -0.576 RESID 60 (Q): CA 57.977 57.977 59.017 -1.040 RESID 60 (Q): CB 28.435 28.435 28.497 -0.062 RESID 60 (Q): H 8.081 8.081 8.061 0.020 RESID 61 (Q): N 120.206 120.206 119.066 1.140 RESID 61 (Q): HA 4.162 4.162 4.053 0.109 RESID 61 (Q): C 178.002 178.002 178.636 -0.634 RESID 61 (Q): CA 57.905 57.905 58.844 -0.939 RESID 61 (Q): CB 28.579 28.579 28.407 0.172 RESID 61 (Q): H 8.111 8.111 7.823 0.288 RESID 62 (Q): N 118.980 118.980 119.165 -0.185 RESID 62 (Q): HA 4.129 4.129 4.085 0.044 RESID 62 (Q): C 177.624 177.624 178.305 -0.681 RESID 62 (Q): CA 57.636 57.636 58.481 -0.845 RESID 62 (Q): CB 28.636 28.636 28.566 0.070 RESID 62 (Q): H 8.203 8.203 8.235 -0.032 RESID 63 (A): N 122.712 122.712 122.318 0.394 RESID 63 (A): HA 4.206 4.206 4.095 0.111 RESID 63 (A): C 178.922 178.922 178.649 0.273 RESID 63 (A): CA 53.896 53.896 54.719 -0.823 RESID 63 (A): CB 18.459 18.459 18.200 0.259 RESID 63 (A): H 8.004 8.004 8.268 -0.264 RESID 64 (A): N 120.813 120.813 120.146 0.667 RESID 64 (A): HA 4.232 4.232 4.188 0.044 RESID 64 (A): C 178.732 178.732 178.885 -0.153 RESID 64 (A): CA 53.516 53.516 53.732 -0.216 RESID 64 (A): CB 18.630 18.630 19.295 -0.665 RESID 64 (A): H 7.837 7.837 7.593 0.244 RESID 65 (L): N 119.196 119.196 117.980 1.216 RESID 65 (L): HA 4.257 4.257 4.152 0.105 RESID 65 (L): C 178.038 178.038 177.562 0.476 RESID 65 (L): CA 55.822 55.822 55.807 0.015 RESID 65 (L): CB 42.264 42.264 42.670 -0.406 RESID 65 (L): H 7.765 7.765 7.633 0.132 RESID 66 (Q): N 119.365 119.365 114.525 4.840 RESID 66 (Q): HA 4.275 4.275 3.971 0.304 RESID 66 (Q): C 176.120 176.120 175.309 0.811 RESID 66 (Q): CA 56.067 56.067 56.931 -0.864 RESID 66 (Q): CB 29.132 29.132 26.526 2.606 RESID 66 (Q): H 7.967 7.967 7.951 0.016 RESID 67 (K): N 121.521 121.521 118.489 3.032 RESID 67 (K): HA 4.309 4.309 4.402 -0.093 RESID 67 (K): C 176.437 176.437 177.206 -0.769 RESID 67 (K): CA 56.389 56.389 55.965 0.424 RESID 67 (K): CB 33.041 33.041 32.738 0.303 RESID 67 (K): H 8.053 8.053 8.335 -0.282 RESID 68 (Q): N 121.970 121.970 118.271 3.699 RESID 68 (Q): HA 4.339 4.339 4.307 0.032 RESID 68 (Q): C 175.120 175.120 176.251 -1.131 RESID 68 (Q): CA 56.000 56.000 55.507 0.493 RESID 68 (Q): CB 29.498 29.498 26.373 3.125 RESID 68 (Q): H 8.314 8.314 8.258 0.056 N HA C CA CB H RESID 3 (Q): -0.556 0.050 1.476 0.986 1.682 0.725 RESID 4 (K): 2.885 -0.747 0.034 3.213 -1.370 -0.003 RESID 5 (Q): -3.695 -0.111 0.588 0.379 -0.614 0.603 RESID 6 (Q): 0.335 0.021 0.348 0.034 0.631 -0.776 RESID 7 (I): 1.244 -0.171 -0.226 0.292 0.468 0.618 RESID 8 (M): -1.647 -0.154 -0.972 0.360 0.440 0.914 RESID 9 (A): -2.623 0.044 1.278 0.237 0.003 -0.460 RESID 10 (A): -0.848 0.179 1.544 0.026 1.032 -0.167 RESID 11 (L): 2.211 0.002 -0.248 0.485 -1.331 0.269 RESID 12 (N): -1.920 0.062 1.076 -1.731 -0.860 0.279 RESID 13 (S): -1.113 0.195 0.263 0.280 0.073 -0.276 RESID 14 (Q): 1.479 0.141 0.257 -0.529 -0.457 -0.449 RESID 15 (T): -0.063 -0.299 -0.507 -0.199 -0.065 -0.159 RESID 16 (A): -2.037 0.191 1.130 0.612 0.739 -0.608 RESID 17 (V): -0.765 -0.054 1.066 1.351 -0.191 -0.304 RESID 18 (Q): -0.009 0.031 1.830 0.493 1.098 0.199 RESID 19 (F): -0.327 0.249 -0.112 -0.618 -2.616 0.631 RESID 20 (Q): -0.834 0.169 0.795 -0.369 -0.552 0.218 RESID 21 (Q): 0.668 0.051 0.181 0.411 -0.510 0.759 RESID 22 (Y): -0.999 0.063 0.762 1.114 0.320 0.157 RESID 23 (A): -0.389 0.180 0.281 0.800 0.496 -0.041 RESID 24 (A): -0.604 -0.159 -0.115 0.023 -0.609 -0.034 RESID 25 (Q): -1.112 -0.044 0.183 -0.524 -0.259 -0.182 RESID 26 (Q): -0.064 -0.202 0.178 -0.422 -0.586 0.210 RESID 27 (Y): -2.832 0.116 -0.705 0.848 1.337 -0.559 RESID 28 (P): ----- -0.264 1.313 0.611 -0.981 ----- RESID 29 (G): -2.209 ----- -1.142 0.509 ----- -0.052 RESID 30 (N): -2.544 0.004 -0.458 -0.865 -0.161 -0.423 RESID 31 (Y): -0.642 -0.120 0.588 -1.379 -0.714 0.331 RESID 32 (E): 2.192 0.106 1.026 0.575 1.113 -0.059 RESID 33 (Q): -1.451 -0.204 0.459 -0.590 0.070 -0.723 RESID 34 (Q): -1.870 -0.304 -0.998 0.656 -0.952 -0.507 RESID 35 (Q): -3.318 -0.264 0.178 0.438 -0.003 0.249 RESID 36 (I): 0.041 -0.136 -0.004 0.149 0.685 -0.108 RESID 37 (L): -0.801 0.159 0.191 -0.282 -0.388 -0.387 RESID 38 (I): -0.184 -0.221 -0.510 1.211 0.663 0.695 RESID 39 (R): -2.378 0.046 0.803 -0.351 -0.349 -0.665 RESID 40 (Q): 0.711 0.081 0.741 0.309 -0.361 0.209 RESID 41 (L): 1.628 -0.270 -0.530 0.428 -1.327 0.460 RESID 42 (Q): 0.449 0.337 1.299 -0.315 -0.884 0.076 RESID 43 (E): 1.472 0.213 0.795 0.370 -0.194 -0.092 RESID 44 (Q): 0.231 0.014 0.151 0.352 -0.054 0.374 RESID 45 (H): 1.598 -0.110 -0.516 1.353 2.480 0.848 RESID 46 (Y): -1.234 -0.249 -1.077 -0.112 -0.652 0.048 RESID 47 (Q): -0.963 -0.135 0.885 -0.102 -0.146 -0.055 RESID 48 (Q): 0.144 -0.013 -0.453 -0.348 -0.359 1.063 RESID 49 (Y): 0.386 -0.326 -1.576 0.427 0.623 0.708 RESID 50 (M): -2.818 0.171 1.620 -2.076 -2.265 0.157 RESID 51 (Q): 1.010 0.124 0.231 0.083 -0.006 0.209 RESID 52 (Q): -1.215 -0.014 0.504 0.564 0.165 0.035 RESID 53 (L): 1.270 -0.009 0.569 0.400 0.269 0.664 RESID 54 (Y): -1.840 0.258 0.408 -0.820 -0.165 0.066 RESID 55 (Q): -1.003 0.363 0.747 0.033 -0.459 0.102 RESID 56 (V): 0.054 0.235 0.353 -0.732 0.731 -0.166 RESID 57 (Q): 1.144 0.107 -0.043 -0.800 -0.579 0.151 RESID 58 (L): 1.831 0.073 0.552 0.196 0.431 0.516 RESID 59 (A): -0.555 0.243 0.815 -0.392 -0.123 -0.123 RESID 60 (Q): 0.800 0.204 -0.576 -1.040 -0.062 0.020 RESID 61 (Q): 1.140 0.109 -0.634 -0.939 0.172 0.288 RESID 62 (Q): -0.185 0.044 -0.681 -0.845 0.070 -0.032 RESID 63 (A): 0.394 0.111 0.273 -0.823 0.259 -0.264 RESID 64 (A): 0.667 0.044 -0.153 -0.216 -0.665 0.244 RESID 65 (L): 1.216 0.105 0.476 0.015 -0.406 0.132 RESID 66 (Q): 4.840 0.304 0.811 -0.864 2.606 0.016 RESID 67 (K): 3.032 -0.093 -0.769 0.424 0.303 -0.282 RESID 68 (Q): 3.699 0.032 -1.131 0.493 3.125 0.056 DATA CS_STAT_INFO N RMS: 1.687 ppm Count: 65 Average Difference: 0.137 +/- 1.695 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 68 Average Difference: -0.020 +/- 0.199 ppm DATA CS_STAT_INFO C RMS: 0.792 ppm Count: 67 Average Difference: -0.238 +/- 0.761 ppm DATA CS_STAT_INFO CA RMS: 0.794 ppm Count: 67 Average Difference: -0.055 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 1.033 ppm Count: 66 Average Difference: -0.045 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.421 ppm Count: 65 Average Difference: -0.082 +/- 0.416 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.610 -0.163 RESID 2 (Q): C 176.144 176.144 175.184 0.960 RESID 2 (Q): CA 56.209 56.209 55.505 0.704 RESID 2 (Q): CB 29.459 29.459 30.777 -1.318 RESID 3 (Q): N 122.052 122.052 118.100 3.952 RESID 3 (Q): HA 4.323 4.323 3.993 0.330 RESID 3 (Q): C 176.988 176.988 176.664 0.324 RESID 3 (Q): CA 57.403 57.403 56.583 0.820 RESID 3 (Q): CB 29.239 29.239 27.631 1.608 RESID 3 (Q): H 8.780 8.780 8.716 0.064 RESID 4 (K): N 121.855 121.855 117.391 4.464 RESID 4 (K): HA 4.004 4.004 4.071 -0.067 RESID 4 (K): C 177.638 177.638 178.599 -0.961 RESID 4 (K): CA 60.239 60.239 59.516 0.723 RESID 4 (K): CB 32.699 32.699 32.401 0.298 RESID 4 (K): H 8.528 8.528 8.516 0.012 RESID 5 (Q): N 116.397 116.397 117.383 -0.986 RESID 5 (Q): HA 3.941 3.941 3.900 0.041 RESID 5 (Q): C 178.761 178.761 178.089 0.672 RESID 5 (Q): CA 59.349 59.349 58.947 0.402 RESID 5 (Q): CB 27.950 27.950 27.997 -0.047 RESID 5 (Q): H 8.223 8.223 8.426 -0.203 RESID 6 (Q): N 119.262 119.262 118.731 0.531 RESID 6 (Q): HA 4.128 4.128 4.070 0.058 RESID 6 (Q): C 179.018 179.018 178.493 0.525 RESID 6 (Q): CA 59.089 59.089 58.839 0.250 RESID 6 (Q): CB 28.710 28.710 28.013 0.697 RESID 6 (Q): H 7.848 7.848 7.702 0.146 RESID 7 (I): N 121.296 121.296 120.153 1.143 RESID 7 (I): HA 3.583 3.583 3.711 -0.128 RESID 7 (I): C 177.833 177.833 177.857 -0.024 RESID 7 (I): CA 65.129 65.129 64.586 0.543 RESID 7 (I): CB 38.206 38.206 37.734 0.472 RESID 7 (I): H 8.095 8.095 7.221 0.874 RESID 8 (M): N 117.603 117.603 118.753 -1.150 RESID 8 (M): HA 3.985 3.985 3.835 0.150 RESID 8 (M): C 177.355 177.355 178.427 -1.072 RESID 8 (M): CA 59.932 59.932 59.398 0.534 RESID 8 (M): CB 32.721 32.721 31.998 0.723 RESID 8 (M): H 8.672 8.672 7.303 1.369 RESID 9 (A): N 118.774 118.774 121.270 -2.496 RESID 9 (A): HA 4.046 4.046 3.990 0.056 RESID 9 (A): C 180.546 180.546 179.032 1.514 RESID 9 (A): CA 55.385 55.385 54.952 0.433 RESID 9 (A): CB 17.898 17.898 17.980 -0.082 RESID 9 (A): H 7.795 7.795 8.142 -0.347 RESID 10 (A): N 120.854 120.854 122.098 -1.244 RESID 10 (A): HA 4.205 4.205 3.966 0.239 RESID 10 (A): C 181.200 181.200 179.593 1.607 RESID 10 (A): CA 55.012 55.012 54.872 0.140 RESID 10 (A): CB 19.261 19.261 18.367 0.894 RESID 10 (A): H 7.438 7.438 7.481 -0.043 RESID 11 (L): N 120.775 120.775 118.293 2.482 RESID 11 (L): HA 3.748 3.748 3.759 -0.011 RESID 11 (L): C 179.041 179.041 179.225 -0.184 RESID 11 (L): CA 58.346 58.346 57.963 0.383 RESID 11 (L): CB 39.977 39.977 41.446 -1.469 RESID 11 (L): H 8.757 8.757 8.156 0.601 RESID 12 (N): N 116.313 116.313 118.328 -2.015 RESID 12 (N): HA 4.564 4.564 4.460 0.104 RESID 12 (N): C 178.900 178.900 177.596 1.304 RESID 12 (N): CA 54.065 54.065 55.821 -1.756 RESID 12 (N): CB 36.993 36.993 38.682 -1.689 RESID 12 (N): H 8.850 8.850 8.558 0.292 RESID 13 (S): N 114.747 114.747 115.698 -0.951 RESID 13 (S): HA 4.370 4.370 4.153 0.217 RESID 13 (S): C 176.515 176.515 175.787 0.728 RESID 13 (S): CA 61.141 61.141 61.651 -0.510 RESID 13 (S): CB 63.044 63.044 62.944 0.099 RESID 13 (S): H 7.672 7.672 7.947 -0.275 RESID 14 (Q): N 119.954 119.954 117.399 2.555 RESID 14 (Q): HA 4.218 4.218 4.187 0.031 RESID 14 (Q): C 178.208 178.208 177.162 1.046 RESID 14 (Q): CA 57.749 57.749 57.494 0.255 RESID 14 (Q): CB 28.700 28.700 29.086 -0.386 RESID 14 (Q): H 7.573 7.573 7.678 -0.105 RESID 15 (T): N 107.493 107.493 106.154 1.339 RESID 15 (T): HA 3.899 3.899 4.368 -0.469 RESID 15 (T): C 174.683 174.683 174.661 0.022 RESID 15 (T): CA 61.551 61.551 60.568 0.983 RESID 15 (T): CB 69.226 69.226 69.572 -0.346 RESID 15 (T): H 7.741 7.741 7.352 0.389 RESID 16 (A): N 124.034 124.034 126.348 -2.314 RESID 16 (A): HA 4.135 4.135 4.009 0.126 RESID 16 (A): C 179.899 179.899 178.634 1.265 RESID 16 (A): CA 56.207 56.207 55.695 0.512 RESID 16 (A): CB 18.724 18.724 18.000 0.724 RESID 16 (A): H 6.873 6.873 7.769 -0.896 RESID 17 (V): N 117.150 117.150 117.871 -0.721 RESID 17 (V): HA 3.714 3.714 3.777 -0.063 RESID 17 (V): C 178.537 178.537 177.084 1.453 RESID 17 (V): CA 66.508 66.508 64.865 1.643 RESID 17 (V): CB 31.693 31.693 31.607 0.086 RESID 17 (V): H 8.162 8.162 8.260 -0.098 RESID 18 (Q): N 119.489 119.489 120.507 -1.018 RESID 18 (Q): HA 4.057 4.057 4.057 0.000 RESID 18 (Q): C 180.429 180.429 178.537 1.892 RESID 18 (Q): CA 59.699 59.699 59.211 0.488 RESID 18 (Q): CB 29.186 29.186 28.141 1.045 RESID 18 (Q): H 8.451 8.451 8.092 0.359 RESID 19 (F): N 117.940 117.940 118.770 -0.830 RESID 19 (F): HA 4.830 4.830 4.510 0.320 RESID 19 (F): C 177.858 177.858 178.155 -0.297 RESID 19 (F): CA 57.029 57.029 58.716 -1.687 RESID 19 (F): CB 35.905 35.905 38.229 -2.324 RESID 19 (F): H 8.924 8.924 8.879 0.045 RESID 20 (Q): N 120.297 120.297 120.586 -0.289 RESID 20 (Q): HA 4.106 4.106 4.062 0.044 RESID 20 (Q): C 178.986 178.986 178.482 0.504 RESID 20 (Q): CA 59.563 59.563 59.475 0.088 RESID 20 (Q): CB 27.895 27.895 28.374 -0.479 RESID 20 (Q): H 8.264 8.264 7.795 0.469 RESID 21 (Q): N 118.595 118.595 118.566 0.029 RESID 21 (Q): HA 4.082 4.082 4.047 0.035 RESID 21 (Q): C 178.806 178.806 178.570 0.236 RESID 21 (Q): CA 59.170 59.170 59.090 0.080 RESID 21 (Q): CB 28.196 28.196 28.831 -0.635 RESID 21 (Q): H 8.527 8.527 8.246 0.281 RESID 22 (Y): N 119.594 119.594 121.301 -1.707 RESID 22 (Y): HA 4.247 4.247 4.065 0.182 RESID 22 (Y): C 177.789 177.789 176.981 0.808 RESID 22 (Y): CA 61.712 61.712 61.233 0.479 RESID 22 (Y): CB 38.724 38.724 38.521 0.203 RESID 22 (Y): H 7.843 7.843 8.204 -0.361 RESID 23 (A): N 120.663 120.663 120.355 0.308 RESID 23 (A): HA 3.857 3.857 3.892 -0.035 RESID 23 (A): C 179.319 179.319 179.136 0.183 RESID 23 (A): CA 55.589 55.589 54.671 0.918 RESID 23 (A): CB 18.482 18.482 18.098 0.384 RESID 23 (A): H 8.612 8.612 8.537 0.075 RESID 24 (A): N 119.002 119.002 120.132 -1.130 RESID 24 (A): HA 3.938 3.938 4.097 -0.159 RESID 24 (A): C 178.987 178.987 178.755 0.232 RESID 24 (A): CA 54.317 54.317 54.376 -0.059 RESID 24 (A): CB 17.891 17.891 18.481 -0.590 RESID 24 (A): H 8.168 8.168 8.033 0.135 RESID 25 (Q): N 115.599 115.599 115.941 -0.342 RESID 25 (Q): HA 4.004 4.004 4.047 -0.043 RESID 25 (Q): C 177.818 177.818 177.181 0.637 RESID 25 (Q): CA 57.454 57.454 57.896 -0.442 RESID 25 (Q): CB 28.455 28.455 28.608 -0.152 RESID 25 (Q): H 7.300 7.300 7.526 -0.226 RESID 26 (Q): N 116.989 116.989 116.918 0.071 RESID 26 (Q): HA 3.704 3.704 3.980 -0.276 RESID 26 (Q): C 175.979 175.979 176.193 -0.214 RESID 26 (Q): CA 56.788 56.788 56.836 -0.048 RESID 26 (Q): CB 29.080 29.080 30.504 -1.424 RESID 26 (Q): H 7.401 7.401 7.299 0.102 RESID 27 (Y): N 114.712 114.712 118.672 -3.960 RESID 27 (Y): HA 5.078 5.078 4.951 0.127 RESID 27 (Y): C 172.931 172.931 173.795 -0.864 RESID 27 (Y): CA 55.167 55.167 54.248 0.918 RESID 27 (Y): CB 39.660 39.660 37.995 1.665 RESID 27 (Y): H 7.675 7.675 8.255 -0.580 RESID 28 (P): HA 4.362 4.362 4.431 -0.069 RESID 28 (P): C 179.333 179.333 177.853 1.480 RESID 28 (P): CA 64.394 64.394 64.172 0.222 RESID 28 (P): CB 31.254 31.254 32.442 -1.188 RESID 29 (G): N 110.091 110.091 113.181 -3.090 RESID 29 (G): C 173.218 173.218 174.736 -1.518 RESID 29 (G): CA 45.912 45.912 45.238 0.674 RESID 29 (G): H 8.826 8.826 8.710 0.116 RESID 30 (N): N 118.603 118.603 122.043 -3.440 RESID 30 (N): HA 4.999 4.999 4.979 0.020 RESID 30 (N): C 173.977 173.977 174.666 -0.689 RESID 30 (N): CA 51.185 51.185 51.722 -0.537 RESID 30 (N): CB 38.426 38.426 37.727 0.699 RESID 30 (N): H 7.293 7.293 7.837 -0.544 RESID 31 (Y): N 125.240 125.240 126.118 -0.878 RESID 31 (Y): HA 3.898 3.898 4.329 -0.431 RESID 31 (Y): C 177.343 177.343 176.734 0.609 RESID 31 (Y): CA 61.811 61.811 62.147 -0.336 RESID 31 (Y): CB 38.357 38.357 38.933 -0.576 RESID 31 (Y): H 8.509 8.509 7.936 0.573 RESID 32 (E): N 118.993 118.993 117.185 1.808 RESID 32 (E): HA 3.900 3.900 3.779 0.121 RESID 32 (E): C 179.549 179.549 178.820 0.729 RESID 32 (E): CA 60.112 60.112 59.392 0.720 RESID 32 (E): CB 29.168 29.168 28.173 0.995 RESID 32 (E): H 8.714 8.714 8.818 -0.104 RESID 33 (Q): N 117.037 117.037 118.541 -1.504 RESID 33 (Q): HA 3.733 3.733 4.022 -0.289 RESID 33 (Q): C 179.119 179.119 178.794 0.325 RESID 33 (Q): CA 57.702 57.702 58.107 -0.405 RESID 33 (Q): CB 27.626 27.626 27.505 0.121 RESID 33 (Q): H 7.536 7.536 7.762 -0.226 RESID 34 (Q): N 117.723 117.723 119.788 -2.065 RESID 34 (Q): HA 3.811 3.811 4.137 -0.326 RESID 34 (Q): C 177.634 177.634 178.620 -0.986 RESID 34 (Q): CA 60.165 60.165 59.519 0.646 RESID 34 (Q): CB 27.501 27.501 28.458 -0.957 RESID 34 (Q): H 7.968 7.968 8.419 -0.451 RESID 35 (Q): N 115.293 115.293 118.603 -3.310 RESID 35 (Q): HA 3.791 3.791 4.059 -0.268 RESID 35 (Q): C 178.757 178.757 178.589 0.168 RESID 35 (Q): CA 58.610 58.610 57.986 0.624 RESID 35 (Q): CB 28.205 28.205 28.247 -0.042 RESID 35 (Q): H 7.870 7.870 7.700 0.170 RESID 36 (I): N 120.769 120.769 121.062 -0.293 RESID 36 (I): HA 3.564 3.564 3.677 -0.113 RESID 36 (I): C 178.273 178.273 178.106 0.167 RESID 36 (I): CA 65.236 65.236 65.191 0.045 RESID 36 (I): CB 38.373 38.373 37.782 0.591 RESID 36 (I): H 7.503 7.503 7.638 -0.135 RESID 37 (L): N 121.056 121.056 121.647 -0.591 RESID 37 (L): HA 4.309 4.309 4.136 0.173 RESID 37 (L): C 178.348 178.348 178.386 -0.038 RESID 37 (L): CA 57.734 57.734 58.150 -0.416 RESID 37 (L): CB 41.516 41.516 41.977 -0.461 RESID 37 (L): H 7.678 7.678 8.123 -0.445 RESID 38 (I): N 119.334 119.334 119.259 0.075 RESID 38 (I): HA 3.341 3.341 3.511 -0.170 RESID 38 (I): C 177.371 177.371 177.732 -0.361 RESID 38 (I): CA 67.085 67.085 65.469 1.616 RESID 38 (I): CB 38.349 38.349 37.467 0.882 RESID 38 (I): H 8.702 8.702 7.766 0.936 RESID 39 (R): N 117.798 117.798 119.833 -2.035 RESID 39 (R): HA 4.215 4.215 3.894 0.321 RESID 39 (R): C 179.555 179.555 178.479 1.076 RESID 39 (R): CA 59.459 59.459 59.776 -0.317 RESID 39 (R): CB 29.752 29.752 29.643 0.109 RESID 39 (R): H 7.739 7.739 7.914 -0.175 RESID 40 (Q): N 119.432 119.432 119.063 0.369 RESID 40 (Q): HA 4.137 4.137 4.132 0.005 RESID 40 (Q): C 179.522 179.522 178.386 1.136 RESID 40 (Q): CA 59.260 59.260 58.924 0.336 RESID 40 (Q): CB 28.358 28.358 28.685 -0.327 RESID 40 (Q): H 7.811 7.811 7.502 0.309 RESID 41 (L): N 121.592 121.592 120.337 1.255 RESID 41 (L): HA 3.687 3.687 3.722 -0.035 RESID 41 (L): C 178.974 178.974 179.200 -0.226 RESID 41 (L): CA 57.963 57.963 57.730 0.233 RESID 41 (L): CB 39.852 39.852 41.217 -1.365 RESID 41 (L): H 8.648 8.648 8.216 0.432 RESID 42 (Q): N 119.054 119.054 117.467 1.587 RESID 42 (Q): HA 4.544 4.544 4.186 0.358 RESID 42 (Q): C 180.176 180.176 178.675 1.501 RESID 42 (Q): CA 59.234 59.234 59.351 -0.117 RESID 42 (Q): CB 27.920 27.920 28.631 -0.711 RESID 42 (Q): H 8.641 8.641 8.569 0.072 RESID 43 (E): N 121.517 121.517 120.452 1.065 RESID 43 (E): HA 4.236 4.236 4.105 0.131 RESID 43 (E): C 179.721 179.721 178.637 1.084 RESID 43 (E): CA 59.667 59.667 59.172 0.495 RESID 43 (E): CB 29.258 29.258 29.508 -0.250 RESID 43 (E): H 8.111 8.111 7.677 0.434 RESID 44 (Q): N 119.240 119.240 118.579 0.661 RESID 44 (Q): HA 4.116 4.116 4.022 0.094 RESID 44 (Q): C 179.012 179.012 178.512 0.500 RESID 44 (Q): CA 59.149 59.149 58.933 0.216 RESID 44 (Q): CB 28.854 28.854 28.872 -0.018 RESID 44 (Q): H 8.372 8.372 8.193 0.179 RESID 45 (H): N 121.705 121.705 119.421 2.284 RESID 45 (H): HA 4.280 4.280 4.344 -0.064 RESID 45 (H): C 176.395 176.395 176.959 -0.564 RESID 45 (H): CA 60.359 60.359 59.428 0.931 RESID 45 (H): CB 32.325 32.325 29.937 2.388 RESID 45 (H): H 9.472 9.472 8.301 1.171 RESID 46 (Y): N 119.039 119.039 120.508 -1.469 RESID 46 (Y): HA 3.849 3.849 4.107 -0.258 RESID 46 (Y): C 176.664 176.664 177.746 -1.082 RESID 46 (Y): CA 62.251 62.251 61.332 0.919 RESID 46 (Y): CB 37.672 37.672 38.220 -0.548 RESID 46 (Y): H 8.253 8.253 7.821 0.432 RESID 47 (Q): N 116.407 116.407 117.500 -1.093 RESID 47 (Q): HA 3.784 3.784 3.815 -0.031 RESID 47 (Q): C 179.048 179.048 178.349 0.699 RESID 47 (Q): CA 58.949 58.949 58.440 0.509 RESID 47 (Q): CB 28.181 28.181 27.638 0.543 RESID 47 (Q): H 7.814 7.814 7.798 0.016 RESID 48 (Q): N 119.803 119.803 120.862 -1.059 RESID 48 (Q): HA 3.977 3.977 3.971 0.006 RESID 48 (Q): C 177.741 177.741 178.052 -0.311 RESID 48 (Q): CA 58.314 58.314 59.016 -0.702 RESID 48 (Q): CB 28.328 28.328 28.590 -0.262 RESID 48 (Q): H 8.645 8.645 7.656 0.989 RESID 49 (Y): N 121.342 121.342 120.591 0.751 RESID 49 (Y): HA 3.640 3.640 4.002 -0.362 RESID 49 (Y): C 176.021 176.021 177.760 -1.739 RESID 49 (Y): CA 62.109 62.109 61.637 0.472 RESID 49 (Y): CB 38.907 38.907 38.281 0.626 RESID 49 (Y): H 9.105 9.105 8.261 0.844 RESID 50 (M): N 115.522 115.522 118.233 -2.711 RESID 50 (M): HA 4.040 4.040 3.875 0.165 RESID 50 (M): C 179.841 179.841 177.876 1.965 RESID 50 (M): CA 56.623 56.623 57.927 -1.304 RESID 50 (M): CB 30.099 30.099 32.292 -2.193 RESID 50 (M): H 8.060 8.060 7.937 0.123 RESID 51 (Q): N 118.942 118.942 119.367 -0.425 RESID 51 (Q): HA 4.065 4.065 3.843 0.222 RESID 51 (Q): C 178.707 178.707 178.142 0.565 RESID 51 (Q): CA 58.941 58.941 59.499 -0.558 RESID 51 (Q): CB 28.489 28.489 28.506 -0.017 RESID 51 (Q): H 7.830 7.830 8.214 -0.384 RESID 52 (Q): N 119.210 119.210 119.529 -0.319 RESID 52 (Q): HA 4.057 4.057 4.055 0.002 RESID 52 (Q): C 178.738 178.738 178.581 0.157 RESID 52 (Q): CA 58.749 58.749 58.737 0.012 RESID 52 (Q): CB 28.403 28.403 28.595 -0.192 RESID 52 (Q): H 8.187 8.187 7.995 0.192 RESID 53 (L): N 121.233 121.233 119.865 1.368 RESID 53 (L): HA 3.841 3.841 3.824 0.017 RESID 53 (L): C 179.191 179.191 178.632 0.559 RESID 53 (L): CA 57.745 57.745 57.535 0.210 RESID 53 (L): CB 41.866 41.866 41.692 0.174 RESID 53 (L): H 8.441 8.441 7.568 0.873 RESID 54 (Y): N 118.505 118.505 120.011 -1.506 RESID 54 (Y): HA 4.318 4.318 3.904 0.414 RESID 54 (Y): C 177.535 177.535 177.462 0.073 RESID 54 (Y): CA 60.477 60.477 61.815 -1.337 RESID 54 (Y): CB 37.786 37.786 38.127 -0.341 RESID 54 (Y): H 7.819 7.819 8.330 -0.511 RESID 55 (Q): N 117.299 117.299 117.966 -0.667 RESID 55 (Q): HA 3.899 3.899 3.677 0.222 RESID 55 (Q): C 179.041 179.041 178.454 0.587 RESID 55 (Q): CA 58.709 58.709 58.700 0.009 RESID 55 (Q): CB 28.215 28.215 28.658 -0.443 RESID 55 (Q): H 7.735 7.735 7.862 -0.127 RESID 56 (V): N 120.879 120.879 120.847 0.032 RESID 56 (V): HA 3.792 3.792 3.645 0.147 RESID 56 (V): C 178.262 178.262 178.016 0.246 RESID 56 (V): CA 65.942 65.942 66.246 -0.304 RESID 56 (V): CB 31.879 31.879 30.844 1.035 RESID 56 (V): H 8.014 8.014 7.730 0.284 RESID 57 (Q): N 120.513 120.513 119.211 1.302 RESID 57 (Q): HA 4.060 4.060 3.976 0.084 RESID 57 (Q): C 178.772 178.772 179.015 -0.243 RESID 57 (Q): CA 58.616 58.616 59.357 -0.741 RESID 57 (Q): CB 27.985 27.985 28.527 -0.542 RESID 57 (Q): H 8.103 8.103 8.029 0.074 RESID 58 (L): N 121.244 121.244 119.427 1.817 RESID 58 (L): HA 4.005 4.005 3.877 0.128 RESID 58 (L): C 179.134 179.134 178.609 0.525 RESID 58 (L): CA 57.506 57.506 57.378 0.128 RESID 58 (L): CB 41.803 41.803 41.284 0.519 RESID 58 (L): H 8.176 8.176 7.785 0.391 RESID 59 (A): N 121.608 121.608 121.642 -0.034 RESID 59 (A): HA 4.165 4.165 3.856 0.309 RESID 59 (A): C 180.497 180.497 179.880 0.617 RESID 59 (A): CA 54.582 54.582 55.110 -0.528 RESID 59 (A): CB 18.053 18.053 18.012 0.041 RESID 59 (A): H 7.833 7.833 8.088 -0.255 RESID 60 (Q): N 118.335 118.335 117.610 0.725 RESID 60 (Q): HA 4.148 4.148 3.906 0.242 RESID 60 (Q): C 178.334 178.334 178.674 -0.340 RESID 60 (Q): CA 57.977 57.977 58.958 -0.980 RESID 60 (Q): CB 28.435 28.435 28.825 -0.390 RESID 60 (Q): H 8.081 8.081 8.303 -0.222 RESID 61 (Q): N 120.206 120.206 118.837 1.369 RESID 61 (Q): HA 4.162 4.162 3.964 0.198 RESID 61 (Q): C 178.002 178.002 178.332 -0.330 RESID 61 (Q): CA 57.905 57.905 58.806 -0.901 RESID 61 (Q): CB 28.579 28.579 28.352 0.227 RESID 61 (Q): H 8.111 8.111 7.948 0.163 RESID 62 (Q): N 118.980 118.980 118.855 0.125 RESID 62 (Q): HA 4.129 4.129 4.099 0.030 RESID 62 (Q): C 177.624 177.624 178.307 -0.683 RESID 62 (Q): CA 57.636 57.636 58.183 -0.547 RESID 62 (Q): CB 28.636 28.636 28.091 0.545 RESID 62 (Q): H 8.203 8.203 8.151 0.052 RESID 63 (A): N 122.712 122.712 122.986 -0.274 RESID 63 (A): HA 4.206 4.206 4.306 -0.100 RESID 63 (A): C 178.922 178.922 178.359 0.563 RESID 63 (A): CA 53.896 53.896 54.335 -0.439 RESID 63 (A): CB 18.459 18.459 18.413 0.046 RESID 63 (A): H 8.004 8.004 7.724 0.280 RESID 64 (A): N 120.813 120.813 120.660 0.153 RESID 64 (A): HA 4.232 4.232 4.200 0.032 RESID 64 (A): C 178.732 178.732 178.752 -0.020 RESID 64 (A): CA 53.516 53.516 53.684 -0.168 RESID 64 (A): CB 18.630 18.630 19.195 -0.565 RESID 64 (A): H 7.837 7.837 7.439 0.398 RESID 65 (L): N 119.196 119.196 117.654 1.542 RESID 65 (L): HA 4.257 4.257 4.161 0.096 RESID 65 (L): C 178.038 178.038 177.605 0.433 RESID 65 (L): CA 55.822 55.822 55.875 -0.053 RESID 65 (L): CB 42.264 42.264 42.601 -0.337 RESID 65 (L): H 7.765 7.765 7.776 -0.011 RESID 66 (Q): N 119.365 119.365 114.056 5.309 RESID 66 (Q): HA 4.275 4.275 3.955 0.320 RESID 66 (Q): C 176.120 176.120 177.039 -0.919 RESID 66 (Q): CA 56.067 56.067 56.780 -0.713 RESID 66 (Q): CB 29.132 29.132 26.138 2.994 RESID 66 (Q): H 7.967 7.967 8.066 -0.099 RESID 67 (K): N 121.521 121.521 117.778 3.743 RESID 67 (K): HA 4.309 4.309 4.231 0.078 RESID 67 (K): C 176.437 176.437 176.286 0.151 RESID 67 (K): CA 56.389 56.389 55.995 0.394 RESID 67 (K): CB 33.041 33.041 30.376 2.665 RESID 67 (K): H 8.053 8.053 8.498 -0.445 RESID 68 (Q): N 121.970 121.970 119.537 2.433 RESID 68 (Q): HA 4.339 4.339 4.516 -0.177 RESID 68 (Q): C 175.120 175.120 174.848 0.272 RESID 68 (Q): CA 56.000 56.000 55.148 0.852 RESID 68 (Q): CB 29.498 29.498 28.852 0.646 RESID 68 (Q): H 8.314 8.314 7.716 0.598 N HA C CA CB H RESID 3 (Q): 3.952 0.330 0.324 0.820 1.608 0.064 RESID 4 (K): 4.464 -0.067 -0.961 0.723 0.298 0.012 RESID 5 (Q): -0.986 0.041 0.672 0.402 -0.047 -0.203 RESID 6 (Q): 0.531 0.058 0.525 0.250 0.697 0.146 RESID 7 (I): 1.143 -0.128 -0.024 0.543 0.472 0.874 RESID 8 (M): -1.150 0.150 -1.072 0.534 0.723 1.369 RESID 9 (A): -2.496 0.056 1.514 0.433 -0.082 -0.347 RESID 10 (A): -1.244 0.239 1.607 0.140 0.894 -0.043 RESID 11 (L): 2.482 -0.011 -0.184 0.383 -1.469 0.601 RESID 12 (N): -2.015 0.104 1.304 -1.756 -1.689 0.292 RESID 13 (S): -0.951 0.217 0.728 -0.510 0.099 -0.275 RESID 14 (Q): 2.555 0.031 1.046 0.255 -0.386 -0.105 RESID 15 (T): 1.339 -0.469 0.022 0.983 -0.346 0.389 RESID 16 (A): -2.314 0.126 1.265 0.512 0.724 -0.896 RESID 17 (V): -0.721 -0.063 1.453 1.643 0.086 -0.098 RESID 18 (Q): -1.018 0.000 1.892 0.488 1.045 0.359 RESID 19 (F): -0.830 0.320 -0.297 -1.687 -2.324 0.045 RESID 20 (Q): -0.289 0.044 0.504 0.088 -0.479 0.469 RESID 21 (Q): 0.029 0.035 0.236 0.080 -0.635 0.281 RESID 22 (Y): -1.707 0.182 0.808 0.479 0.203 -0.361 RESID 23 (A): 0.308 -0.035 0.183 0.918 0.384 0.075 RESID 24 (A): -1.130 -0.159 0.232 -0.059 -0.590 0.135 RESID 25 (Q): -0.342 -0.043 0.637 -0.442 -0.152 -0.226 RESID 26 (Q): 0.071 -0.276 -0.214 -0.048 -1.424 0.102 RESID 27 (Y): -3.960 0.127 -0.864 0.918 1.665 -0.580 RESID 28 (P): ----- -0.069 1.480 0.222 -1.188 ----- RESID 29 (G): -3.090 ----- -1.518 0.674 ----- 0.116 RESID 30 (N): -3.440 0.020 -0.689 -0.537 0.699 -0.544 RESID 31 (Y): -0.878 -0.431 0.609 -0.336 -0.576 0.573 RESID 32 (E): 1.808 0.121 0.729 0.720 0.995 -0.104 RESID 33 (Q): -1.504 -0.289 0.325 -0.405 0.121 -0.226 RESID 34 (Q): -2.065 -0.326 -0.986 0.646 -0.957 -0.451 RESID 35 (Q): -3.310 -0.268 0.168 0.624 -0.042 0.170 RESID 36 (I): -0.293 -0.113 0.167 0.045 0.591 -0.135 RESID 37 (L): -0.591 0.173 -0.038 -0.416 -0.461 -0.445 RESID 38 (I): 0.075 -0.170 -0.361 1.616 0.882 0.936 RESID 39 (R): -2.035 0.321 1.076 -0.317 0.109 -0.175 RESID 40 (Q): 0.369 0.005 1.136 0.336 -0.327 0.309 RESID 41 (L): 1.255 -0.035 -0.226 0.233 -1.365 0.432 RESID 42 (Q): 1.587 0.358 1.501 -0.117 -0.711 0.072 RESID 43 (E): 1.065 0.131 1.084 0.495 -0.250 0.434 RESID 44 (Q): 0.661 0.094 0.500 0.216 -0.018 0.179 RESID 45 (H): 2.284 -0.064 -0.564 0.931 2.388 1.171 RESID 46 (Y): -1.469 -0.258 -1.082 0.919 -0.548 0.432 RESID 47 (Q): -1.093 -0.031 0.699 0.509 0.543 0.016 RESID 48 (Q): -1.059 0.006 -0.311 -0.702 -0.262 0.989 RESID 49 (Y): 0.751 -0.362 -1.739 0.472 0.626 0.844 RESID 50 (M): -2.711 0.165 1.965 -1.304 -2.193 0.123 RESID 51 (Q): -0.425 0.222 0.565 -0.558 -0.017 -0.384 RESID 52 (Q): -0.319 0.002 0.157 0.012 -0.192 0.192 RESID 53 (L): 1.368 0.017 0.559 0.210 0.174 0.873 RESID 54 (Y): -1.506 0.414 0.073 -1.337 -0.341 -0.511 RESID 55 (Q): -0.667 0.222 0.587 0.009 -0.443 -0.127 RESID 56 (V): 0.032 0.147 0.246 -0.304 1.035 0.284 RESID 57 (Q): 1.302 0.084 -0.243 -0.741 -0.542 0.074 RESID 58 (L): 1.817 0.128 0.525 0.128 0.519 0.391 RESID 59 (A): -0.034 0.309 0.617 -0.528 0.041 -0.255 RESID 60 (Q): 0.725 0.242 -0.340 -0.980 -0.390 -0.222 RESID 61 (Q): 1.369 0.198 -0.330 -0.901 0.227 0.163 RESID 62 (Q): 0.125 0.030 -0.683 -0.547 0.545 0.052 RESID 63 (A): -0.274 -0.100 0.563 -0.439 0.046 0.280 RESID 64 (A): 0.153 0.032 -0.020 -0.168 -0.565 0.398 RESID 65 (L): 1.542 0.096 0.433 -0.053 -0.337 -0.011 RESID 66 (Q): 5.309 0.320 -0.919 -0.713 2.994 -0.099 RESID 67 (K): 3.743 0.078 0.151 0.394 2.665 -0.445 RESID 68 (Q): 2.433 -0.177 0.272 0.852 0.646 0.598 DATA CS_STAT_INFO N RMS: 1.874 ppm Count: 65 Average Difference: 0.020 +/- 1.888 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 68 Average Difference: -0.037 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 67 Average Difference: -0.275 +/- 0.805 ppm DATA CS_STAT_INFO CA RMS: 0.694 ppm Count: 67 Average Difference: -0.084 +/- 0.694 ppm DATA CS_STAT_INFO CB RMS: 0.983 ppm Count: 66 Average Difference: -0.032 +/- 0.990 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 65 Average Difference: -0.124 +/- 0.443 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.590 -0.143 RESID 2 (Q): C 176.144 176.144 174.788 1.356 RESID 2 (Q): CA 56.209 56.209 55.649 0.560 RESID 2 (Q): CB 29.459 29.459 29.881 -0.422 RESID 3 (Q): N 122.052 122.052 119.350 2.702 RESID 3 (Q): HA 4.323 4.323 4.602 -0.279 RESID 3 (Q): C 176.988 176.988 175.331 1.657 RESID 3 (Q): CA 57.403 57.403 55.182 2.221 RESID 3 (Q): CB 29.239 29.239 31.000 -1.762 RESID 3 (Q): H 8.780 8.780 8.254 0.526 RESID 4 (K): N 121.855 121.855 118.113 3.742 RESID 4 (K): HA 4.004 4.004 3.939 0.065 RESID 4 (K): C 177.638 177.638 177.910 -0.272 RESID 4 (K): CA 60.239 60.239 59.718 0.520 RESID 4 (K): CB 32.699 32.699 30.792 1.907 RESID 4 (K): H 8.528 8.528 8.883 -0.355 RESID 5 (Q): N 116.397 116.397 118.778 -2.381 RESID 5 (Q): HA 3.941 3.941 3.883 0.058 RESID 5 (Q): C 178.761 178.761 177.756 1.005 RESID 5 (Q): CA 59.349 59.349 58.599 0.750 RESID 5 (Q): CB 27.950 27.950 28.620 -0.670 RESID 5 (Q): H 8.223 8.223 8.205 0.018 RESID 6 (Q): N 119.262 119.262 118.068 1.194 RESID 6 (Q): HA 4.128 4.128 4.074 0.054 RESID 6 (Q): C 179.018 179.018 178.152 0.866 RESID 6 (Q): CA 59.089 59.089 58.877 0.212 RESID 6 (Q): CB 28.710 28.710 27.615 1.095 RESID 6 (Q): H 7.848 7.848 8.643 -0.795 RESID 7 (I): N 121.296 121.296 119.785 1.511 RESID 7 (I): HA 3.583 3.583 3.765 -0.182 RESID 7 (I): C 177.833 177.833 177.923 -0.090 RESID 7 (I): CA 65.129 65.129 64.508 0.621 RESID 7 (I): CB 38.206 38.206 37.657 0.548 RESID 7 (I): H 8.095 8.095 7.608 0.487 RESID 8 (M): N 117.603 117.603 119.558 -1.955 RESID 8 (M): HA 3.985 3.985 4.086 -0.101 RESID 8 (M): C 177.355 177.355 178.265 -0.910 RESID 8 (M): CA 59.932 59.932 59.458 0.474 RESID 8 (M): CB 32.721 32.721 32.189 0.532 RESID 8 (M): H 8.672 8.672 7.590 1.082 RESID 9 (A): N 118.774 118.774 121.548 -2.774 RESID 9 (A): HA 4.046 4.046 3.941 0.105 RESID 9 (A): C 180.546 180.546 179.284 1.262 RESID 9 (A): CA 55.385 55.385 55.231 0.154 RESID 9 (A): CB 17.898 17.898 17.849 0.049 RESID 9 (A): H 7.795 7.795 8.430 -0.635 RESID 10 (A): N 120.854 120.854 121.422 -0.568 RESID 10 (A): HA 4.205 4.205 4.007 0.198 RESID 10 (A): C 181.200 181.200 179.701 1.499 RESID 10 (A): CA 55.012 55.012 54.950 0.062 RESID 10 (A): CB 19.261 19.261 18.236 1.025 RESID 10 (A): H 7.438 7.438 7.605 -0.167 RESID 11 (L): N 120.775 120.775 118.422 2.353 RESID 11 (L): HA 3.748 3.748 3.742 0.006 RESID 11 (L): C 179.041 179.041 179.348 -0.307 RESID 11 (L): CA 58.346 58.346 57.778 0.568 RESID 11 (L): CB 39.977 39.977 41.336 -1.359 RESID 11 (L): H 8.757 8.757 8.318 0.439 RESID 12 (N): N 116.313 116.313 118.401 -2.088 RESID 12 (N): HA 4.564 4.564 4.495 0.069 RESID 12 (N): C 178.900 178.900 177.787 1.113 RESID 12 (N): CA 54.065 54.065 55.569 -1.504 RESID 12 (N): CB 36.993 36.993 37.738 -0.745 RESID 12 (N): H 8.850 8.850 8.675 0.175 RESID 13 (S): N 114.747 114.747 115.538 -0.791 RESID 13 (S): HA 4.370 4.370 4.172 0.198 RESID 13 (S): C 176.515 176.515 177.227 -0.712 RESID 13 (S): CA 61.141 61.141 61.335 -0.194 RESID 13 (S): CB 63.044 63.044 63.118 -0.074 RESID 13 (S): H 7.672 7.672 8.063 -0.391 RESID 14 (Q): N 119.954 119.954 119.464 0.490 RESID 14 (Q): HA 4.218 4.218 4.086 0.132 RESID 14 (Q): C 178.208 178.208 177.397 0.811 RESID 14 (Q): CA 57.749 57.749 58.294 -0.544 RESID 14 (Q): CB 28.700 28.700 28.825 -0.125 RESID 14 (Q): H 7.573 7.573 7.919 -0.346 RESID 15 (T): N 107.493 107.493 107.377 0.116 RESID 15 (T): HA 3.899 3.899 4.257 -0.358 RESID 15 (T): C 174.683 174.683 174.328 0.355 RESID 15 (T): CA 61.551 61.551 60.664 0.887 RESID 15 (T): CB 69.226 69.226 68.110 1.116 RESID 15 (T): H 7.741 7.741 7.466 0.275 RESID 16 (A): N 124.034 124.034 126.264 -2.230 RESID 16 (A): HA 4.135 4.135 3.970 0.165 RESID 16 (A): C 179.899 179.899 178.633 1.266 RESID 16 (A): CA 56.207 56.207 55.821 0.386 RESID 16 (A): CB 18.724 18.724 18.071 0.653 RESID 16 (A): H 6.873 6.873 7.268 -0.395 RESID 17 (V): N 117.150 117.150 118.609 -1.459 RESID 17 (V): HA 3.714 3.714 3.967 -0.253 RESID 17 (V): C 178.537 178.537 177.620 0.917 RESID 17 (V): CA 66.508 66.508 64.658 1.850 RESID 17 (V): CB 31.693 31.693 30.930 0.763 RESID 17 (V): H 8.162 8.162 8.321 -0.159 RESID 18 (Q): N 119.489 119.489 120.489 -1.000 RESID 18 (Q): HA 4.057 4.057 4.053 0.004 RESID 18 (Q): C 180.429 180.429 178.743 1.686 RESID 18 (Q): CA 59.699 59.699 59.186 0.513 RESID 18 (Q): CB 29.186 29.186 28.265 0.921 RESID 18 (Q): H 8.451 8.451 7.977 0.474 RESID 19 (F): N 117.940 117.940 117.679 0.261 RESID 19 (F): HA 4.830 4.830 4.622 0.208 RESID 19 (F): C 177.858 177.858 177.936 -0.078 RESID 19 (F): CA 57.029 57.029 57.574 -0.545 RESID 19 (F): CB 35.905 35.905 38.200 -2.295 RESID 19 (F): H 8.924 8.924 8.555 0.369 RESID 20 (Q): N 120.297 120.297 121.391 -1.094 RESID 20 (Q): HA 4.106 4.106 3.947 0.159 RESID 20 (Q): C 178.986 178.986 178.170 0.816 RESID 20 (Q): CA 59.563 59.563 59.776 -0.213 RESID 20 (Q): CB 27.895 27.895 28.567 -0.672 RESID 20 (Q): H 8.264 8.264 7.986 0.278 RESID 21 (Q): N 118.595 118.595 117.430 1.165 RESID 21 (Q): HA 4.082 4.082 4.116 -0.034 RESID 21 (Q): C 178.806 178.806 178.470 0.336 RESID 21 (Q): CA 59.170 59.170 58.077 1.093 RESID 21 (Q): CB 28.196 28.196 28.250 -0.054 RESID 21 (Q): H 8.527 8.527 7.896 0.631 RESID 22 (Y): N 119.594 119.594 121.813 -2.219 RESID 22 (Y): HA 4.247 4.247 4.097 0.150 RESID 22 (Y): C 177.789 177.789 176.866 0.923 RESID 22 (Y): CA 61.712 61.712 60.980 0.733 RESID 22 (Y): CB 38.724 38.724 38.303 0.421 RESID 22 (Y): H 7.843 7.843 7.653 0.190 RESID 23 (A): N 120.663 120.663 121.095 -0.432 RESID 23 (A): HA 3.857 3.857 3.673 0.184 RESID 23 (A): C 179.319 179.319 178.631 0.688 RESID 23 (A): CA 55.589 55.589 54.787 0.802 RESID 23 (A): CB 18.482 18.482 18.211 0.271 RESID 23 (A): H 8.612 8.612 8.547 0.065 RESID 24 (A): N 119.002 119.002 119.273 -0.271 RESID 24 (A): HA 3.938 3.938 4.163 -0.225 RESID 24 (A): C 178.987 178.987 178.446 0.541 RESID 24 (A): CA 54.317 54.317 54.200 0.117 RESID 24 (A): CB 17.891 17.891 18.573 -0.682 RESID 24 (A): H 8.168 8.168 7.830 0.338 RESID 25 (Q): N 115.599 115.599 115.792 -0.193 RESID 25 (Q): HA 4.004 4.004 4.190 -0.186 RESID 25 (Q): C 177.818 177.818 177.077 0.741 RESID 25 (Q): CA 57.454 57.454 57.443 0.011 RESID 25 (Q): CB 28.455 28.455 28.481 -0.026 RESID 25 (Q): H 7.300 7.300 7.470 -0.170 RESID 26 (Q): N 116.989 116.989 116.947 0.042 RESID 26 (Q): HA 3.704 3.704 4.039 -0.335 RESID 26 (Q): C 175.979 175.979 176.181 -0.202 RESID 26 (Q): CA 56.788 56.788 56.941 -0.153 RESID 26 (Q): CB 29.080 29.080 30.809 -1.729 RESID 26 (Q): H 7.401 7.401 7.271 0.130 RESID 27 (Y): N 114.712 114.712 117.892 -3.180 RESID 27 (Y): HA 5.078 5.078 5.001 0.077 RESID 27 (Y): C 172.931 172.931 173.643 -0.712 RESID 27 (Y): CA 55.167 55.167 53.888 1.279 RESID 27 (Y): CB 39.660 39.660 37.924 1.736 RESID 27 (Y): H 7.675 7.675 8.400 -0.725 RESID 28 (P): HA 4.362 4.362 4.506 -0.144 RESID 28 (P): C 179.333 179.333 177.982 1.351 RESID 28 (P): CA 64.394 64.394 63.866 0.528 RESID 28 (P): CB 31.254 31.254 32.133 -0.879 RESID 29 (G): N 110.091 110.091 112.328 -2.237 RESID 29 (G): C 173.218 173.218 174.111 -0.893 RESID 29 (G): CA 45.912 45.912 45.061 0.851 RESID 29 (G): H 8.826 8.826 8.879 -0.053 RESID 30 (N): N 118.603 118.603 120.958 -2.355 RESID 30 (N): HA 4.999 4.999 5.076 -0.077 RESID 30 (N): C 173.977 173.977 174.302 -0.325 RESID 30 (N): CA 51.185 51.185 51.961 -0.776 RESID 30 (N): CB 38.426 38.426 38.843 -0.417 RESID 30 (N): H 7.293 7.293 7.810 -0.517 RESID 31 (Y): N 125.240 125.240 125.129 0.111 RESID 31 (Y): HA 3.898 3.898 4.062 -0.164 RESID 31 (Y): C 177.343 177.343 176.263 1.080 RESID 31 (Y): CA 61.811 61.811 62.688 -0.876 RESID 31 (Y): CB 38.357 38.357 38.819 -0.462 RESID 31 (Y): H 8.509 8.509 8.803 -0.294 RESID 32 (E): N 118.993 118.993 116.184 2.809 RESID 32 (E): HA 3.900 3.900 3.701 0.199 RESID 32 (E): C 179.549 179.549 178.460 1.089 RESID 32 (E): CA 60.112 60.112 59.315 0.797 RESID 32 (E): CB 29.168 29.168 28.058 1.110 RESID 32 (E): H 8.714 8.714 8.689 0.025 RESID 33 (Q): N 117.037 117.037 118.787 -1.750 RESID 33 (Q): HA 3.733 3.733 4.067 -0.334 RESID 33 (Q): C 179.119 179.119 178.809 0.310 RESID 33 (Q): CA 57.702 57.702 58.416 -0.714 RESID 33 (Q): CB 27.626 27.626 27.608 0.018 RESID 33 (Q): H 7.536 7.536 8.336 -0.800 RESID 34 (Q): N 117.723 117.723 119.516 -1.793 RESID 34 (Q): HA 3.811 3.811 4.098 -0.287 RESID 34 (Q): C 177.634 177.634 178.628 -0.994 RESID 34 (Q): CA 60.165 60.165 59.525 0.640 RESID 34 (Q): CB 27.501 27.501 28.445 -0.944 RESID 34 (Q): H 7.968 7.968 8.492 -0.524 RESID 35 (Q): N 115.293 115.293 118.453 -3.160 RESID 35 (Q): HA 3.791 3.791 4.082 -0.291 RESID 35 (Q): C 178.757 178.757 178.616 0.141 RESID 35 (Q): CA 58.610 58.610 58.083 0.527 RESID 35 (Q): CB 28.205 28.205 28.259 -0.054 RESID 35 (Q): H 7.870 7.870 7.498 0.372 RESID 36 (I): N 120.769 120.769 120.977 -0.208 RESID 36 (I): HA 3.564 3.564 3.716 -0.152 RESID 36 (I): C 178.273 178.273 178.244 0.029 RESID 36 (I): CA 65.236 65.236 65.554 -0.318 RESID 36 (I): CB 38.373 38.373 37.700 0.673 RESID 36 (I): H 7.503 7.503 7.844 -0.341 RESID 37 (L): N 121.056 121.056 121.652 -0.596 RESID 37 (L): HA 4.309 4.309 4.064 0.245 RESID 37 (L): C 178.348 178.348 178.293 0.055 RESID 37 (L): CA 57.734 57.734 58.224 -0.490 RESID 37 (L): CB 41.516 41.516 41.641 -0.125 RESID 37 (L): H 7.678 7.678 8.206 -0.528 RESID 38 (I): N 119.334 119.334 118.831 0.503 RESID 38 (I): HA 3.341 3.341 3.576 -0.235 RESID 38 (I): C 177.371 177.371 177.835 -0.464 RESID 38 (I): CA 67.085 67.085 65.611 1.474 RESID 38 (I): CB 38.349 38.349 37.499 0.850 RESID 38 (I): H 8.702 8.702 7.701 1.001 RESID 39 (R): N 117.798 117.798 120.261 -2.463 RESID 39 (R): HA 4.215 4.215 3.935 0.280 RESID 39 (R): C 179.555 179.555 178.920 0.635 RESID 39 (R): CA 59.459 59.459 59.629 -0.170 RESID 39 (R): CB 29.752 29.752 30.109 -0.357 RESID 39 (R): H 7.739 7.739 8.000 -0.261 RESID 40 (Q): N 119.432 119.432 117.421 2.011 RESID 40 (Q): HA 4.137 4.137 4.223 -0.086 RESID 40 (Q): C 179.522 179.522 178.718 0.804 RESID 40 (Q): CA 59.260 59.260 57.504 1.756 RESID 40 (Q): CB 28.358 28.358 28.499 -0.141 RESID 40 (Q): H 7.811 7.811 7.681 0.130 RESID 41 (L): N 121.592 121.592 121.218 0.374 RESID 41 (L): HA 3.687 3.687 4.003 -0.316 RESID 41 (L): C 178.974 178.974 179.872 -0.898 RESID 41 (L): CA 57.963 57.963 57.998 -0.035 RESID 41 (L): CB 39.852 39.852 41.491 -1.639 RESID 41 (L): H 8.648 8.648 8.344 0.304 RESID 42 (Q): N 119.054 119.054 118.251 0.803 RESID 42 (Q): HA 4.544 4.544 4.211 0.333 RESID 42 (Q): C 180.176 180.176 178.383 1.793 RESID 42 (Q): CA 59.234 59.234 59.011 0.223 RESID 42 (Q): CB 27.920 27.920 28.621 -0.701 RESID 42 (Q): H 8.641 8.641 8.698 -0.057 RESID 43 (E): N 121.517 121.517 120.704 0.813 RESID 43 (E): HA 4.236 4.236 3.996 0.240 RESID 43 (E): C 179.721 179.721 178.621 1.100 RESID 43 (E): CA 59.667 59.667 59.585 0.082 RESID 43 (E): CB 29.258 29.258 29.364 -0.106 RESID 43 (E): H 8.111 8.111 7.807 0.304 RESID 44 (Q): N 119.240 119.240 118.221 1.019 RESID 44 (Q): HA 4.116 4.116 4.275 -0.159 RESID 44 (Q): C 179.012 179.012 178.571 0.441 RESID 44 (Q): CA 59.149 59.149 58.468 0.681 RESID 44 (Q): CB 28.854 28.854 28.852 0.003 RESID 44 (Q): H 8.372 8.372 7.488 0.884 RESID 45 (H): N 121.705 121.705 118.839 2.866 RESID 45 (H): HA 4.280 4.280 4.428 -0.148 RESID 45 (H): C 176.395 176.395 177.452 -1.057 RESID 45 (H): CA 60.359 60.359 59.799 0.560 RESID 45 (H): CB 32.325 32.325 29.856 2.469 RESID 45 (H): H 9.472 9.472 8.457 1.015 RESID 46 (Y): N 119.039 119.039 120.906 -1.867 RESID 46 (Y): HA 3.849 3.849 4.216 -0.367 RESID 46 (Y): C 176.664 176.664 177.442 -0.778 RESID 46 (Y): CA 62.251 62.251 62.010 0.241 RESID 46 (Y): CB 37.672 37.672 38.303 -0.631 RESID 46 (Y): H 8.253 8.253 8.310 -0.057 RESID 47 (Q): N 116.407 116.407 117.689 -1.282 RESID 47 (Q): HA 3.784 3.784 3.861 -0.077 RESID 47 (Q): C 179.048 179.048 178.074 0.974 RESID 47 (Q): CA 58.949 58.949 59.022 -0.073 RESID 47 (Q): CB 28.181 28.181 28.268 -0.087 RESID 47 (Q): H 7.814 7.814 7.835 -0.021 RESID 48 (Q): N 119.803 119.803 120.017 -0.214 RESID 48 (Q): HA 3.977 3.977 3.999 -0.022 RESID 48 (Q): C 177.741 177.741 178.325 -0.584 RESID 48 (Q): CA 58.314 58.314 58.983 -0.669 RESID 48 (Q): CB 28.328 28.328 28.689 -0.361 RESID 48 (Q): H 8.645 8.645 7.670 0.975 RESID 49 (Y): N 121.342 121.342 120.980 0.362 RESID 49 (Y): HA 3.640 3.640 4.144 -0.504 RESID 49 (Y): C 176.021 176.021 177.712 -1.691 RESID 49 (Y): CA 62.109 62.109 61.721 0.389 RESID 49 (Y): CB 38.907 38.907 38.448 0.459 RESID 49 (Y): H 9.105 9.105 8.107 0.998 RESID 50 (M): N 115.522 115.522 118.513 -2.991 RESID 50 (M): HA 4.040 4.040 3.873 0.167 RESID 50 (M): C 179.841 179.841 178.184 1.657 RESID 50 (M): CA 56.623 56.623 58.641 -2.018 RESID 50 (M): CB 30.099 30.099 32.281 -2.182 RESID 50 (M): H 8.060 8.060 8.154 -0.094 RESID 51 (Q): N 118.942 118.942 118.812 0.130 RESID 51 (Q): HA 4.065 4.065 3.968 0.097 RESID 51 (Q): C 178.707 178.707 178.332 0.375 RESID 51 (Q): CA 58.941 58.941 58.988 -0.047 RESID 51 (Q): CB 28.489 28.489 28.257 0.232 RESID 51 (Q): H 7.830 7.830 8.134 -0.304 RESID 52 (Q): N 119.210 119.210 119.771 -0.561 RESID 52 (Q): HA 4.057 4.057 4.087 -0.030 RESID 52 (Q): C 178.738 178.738 178.518 0.220 RESID 52 (Q): CA 58.749 58.749 58.191 0.558 RESID 52 (Q): CB 28.403 28.403 28.181 0.222 RESID 52 (Q): H 8.187 8.187 7.876 0.311 RESID 53 (L): N 121.233 121.233 119.948 1.285 RESID 53 (L): HA 3.841 3.841 3.834 0.007 RESID 53 (L): C 179.191 179.191 178.679 0.512 RESID 53 (L): CA 57.745 57.745 57.565 0.180 RESID 53 (L): CB 41.866 41.866 41.600 0.266 RESID 53 (L): H 8.441 8.441 7.965 0.476 RESID 54 (Y): N 118.505 118.505 119.706 -1.201 RESID 54 (Y): HA 4.318 4.318 4.012 0.306 RESID 54 (Y): C 177.535 177.535 177.247 0.288 RESID 54 (Y): CA 60.477 60.477 61.537 -1.060 RESID 54 (Y): CB 37.786 37.786 38.039 -0.253 RESID 54 (Y): H 7.819 7.819 7.816 0.003 RESID 55 (Q): N 117.299 117.299 118.663 -1.364 RESID 55 (Q): HA 3.899 3.899 3.528 0.371 RESID 55 (Q): C 179.041 179.041 178.347 0.694 RESID 55 (Q): CA 58.709 58.709 58.900 -0.191 RESID 55 (Q): CB 28.215 28.215 28.555 -0.340 RESID 55 (Q): H 7.735 7.735 7.666 0.069 RESID 56 (V): N 120.879 120.879 120.657 0.222 RESID 56 (V): HA 3.792 3.792 3.525 0.267 RESID 56 (V): C 178.262 178.262 177.954 0.308 RESID 56 (V): CA 65.942 65.942 66.422 -0.480 RESID 56 (V): CB 31.879 31.879 31.292 0.587 RESID 56 (V): H 8.014 8.014 7.642 0.372 RESID 57 (Q): N 120.513 120.513 119.420 1.093 RESID 57 (Q): HA 4.060 4.060 3.973 0.087 RESID 57 (Q): C 178.772 178.772 178.948 -0.176 RESID 57 (Q): CA 58.616 58.616 59.245 -0.629 RESID 57 (Q): CB 27.985 27.985 28.759 -0.774 RESID 57 (Q): H 8.103 8.103 7.996 0.107 RESID 58 (L): N 121.244 121.244 119.150 2.094 RESID 58 (L): HA 4.005 4.005 3.964 0.041 RESID 58 (L): C 179.134 179.134 178.881 0.253 RESID 58 (L): CA 57.506 57.506 57.335 0.171 RESID 58 (L): CB 41.803 41.803 41.301 0.502 RESID 58 (L): H 8.176 8.176 7.957 0.219 RESID 59 (A): N 121.608 121.608 121.805 -0.197 RESID 59 (A): HA 4.165 4.165 3.826 0.339 RESID 59 (A): C 180.497 180.497 179.896 0.601 RESID 59 (A): CA 54.582 54.582 55.239 -0.657 RESID 59 (A): CB 18.053 18.053 17.938 0.115 RESID 59 (A): H 7.833 7.833 8.113 -0.280 RESID 60 (Q): N 118.335 118.335 117.430 0.905 RESID 60 (Q): HA 4.148 4.148 3.942 0.206 RESID 60 (Q): C 178.334 178.334 178.841 -0.507 RESID 60 (Q): CA 57.977 57.977 58.801 -0.824 RESID 60 (Q): CB 28.435 28.435 28.639 -0.204 RESID 60 (Q): H 8.081 8.081 8.104 -0.023 RESID 61 (Q): N 120.206 120.206 119.741 0.465 RESID 61 (Q): HA 4.162 4.162 3.993 0.169 RESID 61 (Q): C 178.002 178.002 178.622 -0.620 RESID 61 (Q): CA 57.905 57.905 58.975 -1.070 RESID 61 (Q): CB 28.579 28.579 28.582 -0.003 RESID 61 (Q): H 8.111 8.111 7.826 0.285 RESID 62 (Q): N 118.980 118.980 118.870 0.110 RESID 62 (Q): HA 4.129 4.129 4.214 -0.085 RESID 62 (Q): C 177.624 177.624 178.406 -0.782 RESID 62 (Q): CA 57.636 57.636 58.928 -1.292 RESID 62 (Q): CB 28.636 28.636 28.613 0.023 RESID 62 (Q): H 8.203 8.203 8.477 -0.274 RESID 63 (A): N 122.712 122.712 121.977 0.735 RESID 63 (A): HA 4.206 4.206 4.108 0.098 RESID 63 (A): C 178.922 178.922 178.697 0.225 RESID 63 (A): CA 53.896 53.896 54.399 -0.503 RESID 63 (A): CB 18.459 18.459 18.407 0.052 RESID 63 (A): H 8.004 8.004 8.047 -0.043 RESID 64 (A): N 120.813 120.813 120.221 0.592 RESID 64 (A): HA 4.232 4.232 4.190 0.042 RESID 64 (A): C 178.732 178.732 178.792 -0.060 RESID 64 (A): CA 53.516 53.516 53.733 -0.217 RESID 64 (A): CB 18.630 18.630 19.246 -0.616 RESID 64 (A): H 7.837 7.837 7.689 0.148 RESID 65 (L): N 119.196 119.196 119.316 -0.120 RESID 65 (L): HA 4.257 4.257 4.150 0.107 RESID 65 (L): C 178.038 178.038 177.994 0.044 RESID 65 (L): CA 55.822 55.822 56.277 -0.455 RESID 65 (L): CB 42.264 42.264 42.646 -0.382 RESID 65 (L): H 7.765 7.765 7.768 -0.003 RESID 66 (Q): N 119.365 119.365 114.650 4.715 RESID 66 (Q): HA 4.275 4.275 3.938 0.337 RESID 66 (Q): C 176.120 176.120 175.304 0.816 RESID 66 (Q): CA 56.067 56.067 57.259 -1.192 RESID 66 (Q): CB 29.132 29.132 26.737 2.395 RESID 66 (Q): H 7.967 7.967 8.127 -0.160 RESID 67 (K): N 121.521 121.521 117.315 4.206 RESID 67 (K): HA 4.309 4.309 4.509 -0.200 RESID 67 (K): C 176.437 176.437 176.066 0.371 RESID 67 (K): CA 56.389 56.389 55.916 0.473 RESID 67 (K): CB 33.041 33.041 33.113 -0.072 RESID 67 (K): H 8.053 8.053 8.432 -0.379 RESID 68 (Q): N 121.970 121.970 119.352 2.618 RESID 68 (Q): HA 4.339 4.339 4.521 -0.182 RESID 68 (Q): C 175.120 175.120 174.774 0.346 RESID 68 (Q): CA 56.000 56.000 55.604 0.396 RESID 68 (Q): CB 29.498 29.498 28.046 1.452 RESID 68 (Q): H 8.314 8.314 8.229 0.085 N HA C CA CB H RESID 3 (Q): 2.702 -0.279 1.657 2.221 -1.762 0.526 RESID 4 (K): 3.742 0.065 -0.272 0.520 1.907 -0.355 RESID 5 (Q): -2.381 0.058 1.005 0.750 -0.670 0.018 RESID 6 (Q): 1.194 0.054 0.866 0.212 1.095 -0.795 RESID 7 (I): 1.511 -0.182 -0.090 0.621 0.548 0.487 RESID 8 (M): -1.955 -0.101 -0.910 0.474 0.532 1.082 RESID 9 (A): -2.774 0.105 1.262 0.154 0.049 -0.635 RESID 10 (A): -0.568 0.198 1.499 0.062 1.025 -0.167 RESID 11 (L): 2.353 0.006 -0.307 0.568 -1.359 0.439 RESID 12 (N): -2.088 0.069 1.113 -1.504 -0.745 0.175 RESID 13 (S): -0.791 0.198 -0.712 -0.194 -0.074 -0.391 RESID 14 (Q): 0.490 0.132 0.811 -0.544 -0.125 -0.346 RESID 15 (T): 0.116 -0.358 0.355 0.887 1.116 0.275 RESID 16 (A): -2.230 0.165 1.266 0.386 0.653 -0.395 RESID 17 (V): -1.459 -0.253 0.917 1.850 0.763 -0.159 RESID 18 (Q): -1.000 0.004 1.686 0.513 0.921 0.474 RESID 19 (F): 0.261 0.208 -0.078 -0.545 -2.295 0.369 RESID 20 (Q): -1.094 0.159 0.816 -0.213 -0.672 0.278 RESID 21 (Q): 1.165 -0.034 0.336 1.093 -0.054 0.631 RESID 22 (Y): -2.219 0.150 0.923 0.733 0.421 0.190 RESID 23 (A): -0.432 0.184 0.688 0.802 0.271 0.065 RESID 24 (A): -0.271 -0.225 0.541 0.117 -0.682 0.338 RESID 25 (Q): -0.193 -0.186 0.741 0.011 -0.026 -0.170 RESID 26 (Q): 0.042 -0.335 -0.202 -0.153 -1.729 0.130 RESID 27 (Y): -3.180 0.077 -0.712 1.279 1.736 -0.725 RESID 28 (P): ----- -0.144 1.351 0.528 -0.879 ----- RESID 29 (G): -2.237 ----- -0.893 0.851 ----- -0.053 RESID 30 (N): -2.355 -0.077 -0.325 -0.776 -0.417 -0.517 RESID 31 (Y): 0.111 -0.164 1.080 -0.876 -0.462 -0.294 RESID 32 (E): 2.809 0.199 1.089 0.797 1.110 0.025 RESID 33 (Q): -1.750 -0.334 0.310 -0.714 0.018 -0.800 RESID 34 (Q): -1.793 -0.287 -0.994 0.640 -0.944 -0.524 RESID 35 (Q): -3.160 -0.291 0.141 0.527 -0.054 0.372 RESID 36 (I): -0.208 -0.152 0.029 -0.318 0.673 -0.341 RESID 37 (L): -0.596 0.245 0.055 -0.490 -0.125 -0.528 RESID 38 (I): 0.503 -0.235 -0.464 1.474 0.850 1.001 RESID 39 (R): -2.463 0.280 0.635 -0.170 -0.357 -0.261 RESID 40 (Q): 2.011 -0.086 0.804 1.756 -0.141 0.130 RESID 41 (L): 0.374 -0.316 -0.898 -0.035 -1.639 0.304 RESID 42 (Q): 0.803 0.333 1.793 0.223 -0.701 -0.057 RESID 43 (E): 0.813 0.240 1.100 0.082 -0.106 0.304 RESID 44 (Q): 1.019 -0.159 0.441 0.681 0.003 0.884 RESID 45 (H): 2.866 -0.148 -1.057 0.560 2.469 1.015 RESID 46 (Y): -1.867 -0.367 -0.778 0.241 -0.631 -0.057 RESID 47 (Q): -1.282 -0.077 0.974 -0.073 -0.087 -0.021 RESID 48 (Q): -0.214 -0.022 -0.584 -0.669 -0.361 0.975 RESID 49 (Y): 0.362 -0.504 -1.691 0.389 0.459 0.998 RESID 50 (M): -2.991 0.167 1.657 -2.018 -2.182 -0.094 RESID 51 (Q): 0.130 0.097 0.375 -0.047 0.232 -0.304 RESID 52 (Q): -0.561 -0.030 0.220 0.558 0.222 0.311 RESID 53 (L): 1.285 0.007 0.512 0.180 0.266 0.476 RESID 54 (Y): -1.201 0.306 0.288 -1.060 -0.253 0.003 RESID 55 (Q): -1.364 0.371 0.694 -0.191 -0.340 0.069 RESID 56 (V): 0.222 0.267 0.308 -0.480 0.587 0.372 RESID 57 (Q): 1.093 0.087 -0.176 -0.629 -0.774 0.107 RESID 58 (L): 2.094 0.041 0.253 0.171 0.502 0.219 RESID 59 (A): -0.197 0.339 0.601 -0.657 0.115 -0.280 RESID 60 (Q): 0.905 0.206 -0.507 -0.824 -0.204 -0.023 RESID 61 (Q): 0.465 0.169 -0.620 -1.070 -0.003 0.285 RESID 62 (Q): 0.110 -0.085 -0.782 -1.292 0.023 -0.274 RESID 63 (A): 0.735 0.098 0.225 -0.503 0.052 -0.043 RESID 64 (A): 0.592 0.042 -0.060 -0.217 -0.616 0.148 RESID 65 (L): -0.120 0.107 0.044 -0.455 -0.382 -0.003 RESID 66 (Q): 4.715 0.337 0.816 -1.192 2.395 -0.160 RESID 67 (K): 4.206 -0.200 0.371 0.473 -0.072 -0.379 RESID 68 (Q): 2.618 -0.182 0.346 0.396 1.452 0.085 DATA CS_STAT_INFO N RMS: 1.795 ppm Count: 65 Average Difference: 0.040 +/- 1.809 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 68 Average Difference: -0.006 +/- 0.213 ppm DATA CS_STAT_INFO C RMS: 0.845 ppm Count: 67 Average Difference: -0.317 +/- 0.789 ppm DATA CS_STAT_INFO CA RMS: 0.796 ppm Count: 67 Average Difference: -0.096 +/- 0.796 ppm DATA CS_STAT_INFO CB RMS: 0.934 ppm Count: 66 Average Difference: -0.002 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 65 Average Difference: -0.068 +/- 0.447 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.017 0.430 RESID 2 (Q): C 176.144 176.144 175.889 0.255 RESID 2 (Q): CA 56.209 56.209 56.359 -0.150 RESID 2 (Q): CB 29.459 29.459 27.760 1.699 RESID 3 (Q): N 122.052 122.052 118.943 3.109 RESID 3 (Q): HA 4.323 4.323 4.346 -0.023 RESID 3 (Q): C 176.988 176.988 176.050 0.938 RESID 3 (Q): CA 57.403 57.403 55.249 2.154 RESID 3 (Q): CB 29.239 29.239 27.389 1.851 RESID 3 (Q): H 8.780 8.780 8.307 0.473 RESID 4 (K): N 121.855 121.855 122.356 -0.501 RESID 4 (K): HA 4.004 4.004 4.048 -0.044 RESID 4 (K): C 177.638 177.638 178.109 -0.471 RESID 4 (K): CA 60.239 60.239 60.115 0.123 RESID 4 (K): CB 32.699 32.699 32.372 0.327 RESID 4 (K): H 8.528 8.528 7.938 0.590 RESID 5 (Q): N 116.397 116.397 116.931 -0.534 RESID 5 (Q): HA 3.941 3.941 4.052 -0.111 RESID 5 (Q): C 178.761 178.761 178.801 -0.040 RESID 5 (Q): CA 59.349 59.349 58.831 0.518 RESID 5 (Q): CB 27.950 27.950 28.315 -0.365 RESID 5 (Q): H 8.223 8.223 8.633 -0.410 RESID 6 (Q): N 119.262 119.262 119.592 -0.330 RESID 6 (Q): HA 4.128 4.128 4.117 0.011 RESID 6 (Q): C 179.018 179.018 178.691 0.327 RESID 6 (Q): CA 59.089 59.089 58.703 0.386 RESID 6 (Q): CB 28.710 28.710 28.788 -0.078 RESID 6 (Q): H 7.848 7.848 7.773 0.075 RESID 7 (I): N 121.296 121.296 121.006 0.290 RESID 7 (I): HA 3.583 3.583 3.698 -0.115 RESID 7 (I): C 177.833 177.833 177.860 -0.027 RESID 7 (I): CA 65.129 65.129 65.698 -0.569 RESID 7 (I): CB 38.206 38.206 38.019 0.187 RESID 7 (I): H 8.095 8.095 7.720 0.375 RESID 8 (M): N 117.603 117.603 118.939 -1.336 RESID 8 (M): HA 3.985 3.985 4.193 -0.208 RESID 8 (M): C 177.355 177.355 178.493 -1.138 RESID 8 (M): CA 59.932 59.932 57.403 2.529 RESID 8 (M): CB 32.721 32.721 31.392 1.329 RESID 8 (M): H 8.672 8.672 8.426 0.246 RESID 9 (A): N 118.774 118.774 122.112 -3.338 RESID 9 (A): HA 4.046 4.046 4.039 0.007 RESID 9 (A): C 180.546 180.546 179.085 1.461 RESID 9 (A): CA 55.385 55.385 55.220 0.165 RESID 9 (A): CB 17.898 17.898 18.053 -0.155 RESID 9 (A): H 7.795 7.795 8.065 -0.270 RESID 10 (A): N 120.854 120.854 121.522 -0.668 RESID 10 (A): HA 4.205 4.205 3.988 0.217 RESID 10 (A): C 181.200 181.200 179.469 1.731 RESID 10 (A): CA 55.012 55.012 54.825 0.187 RESID 10 (A): CB 19.261 19.261 18.418 0.843 RESID 10 (A): H 7.438 7.438 7.473 -0.035 RESID 11 (L): N 120.775 120.775 118.318 2.457 RESID 11 (L): HA 3.748 3.748 3.839 -0.091 RESID 11 (L): C 179.041 179.041 179.424 -0.383 RESID 11 (L): CA 58.346 58.346 57.941 0.405 RESID 11 (L): CB 39.977 39.977 41.470 -1.493 RESID 11 (L): H 8.757 8.757 8.427 0.330 RESID 12 (N): N 116.313 116.313 118.232 -1.919 RESID 12 (N): HA 4.564 4.564 4.502 0.062 RESID 12 (N): C 178.900 178.900 177.676 1.224 RESID 12 (N): CA 54.065 54.065 55.832 -1.767 RESID 12 (N): CB 36.993 36.993 38.614 -1.621 RESID 12 (N): H 8.850 8.850 8.748 0.102 RESID 13 (S): N 114.747 114.747 116.349 -1.602 RESID 13 (S): HA 4.370 4.370 4.171 0.199 RESID 13 (S): C 176.515 176.515 175.852 0.663 RESID 13 (S): CA 61.141 61.141 61.674 -0.533 RESID 13 (S): CB 63.044 63.044 62.986 0.058 RESID 13 (S): H 7.672 7.672 7.750 -0.078 RESID 14 (Q): N 119.954 119.954 117.604 2.350 RESID 14 (Q): HA 4.218 4.218 4.160 0.058 RESID 14 (Q): C 178.208 178.208 176.988 1.220 RESID 14 (Q): CA 57.749 57.749 57.766 -0.017 RESID 14 (Q): CB 28.700 28.700 28.883 -0.183 RESID 14 (Q): H 7.573 7.573 7.893 -0.320 RESID 15 (T): N 107.493 107.493 106.589 0.904 RESID 15 (T): HA 3.899 3.899 4.047 -0.148 RESID 15 (T): C 174.683 174.683 174.642 0.041 RESID 15 (T): CA 61.551 61.551 61.112 0.439 RESID 15 (T): CB 69.226 69.226 68.465 0.761 RESID 15 (T): H 7.741 7.741 7.032 0.709 RESID 16 (A): N 124.034 124.034 126.141 -2.107 RESID 16 (A): HA 4.135 4.135 4.004 0.131 RESID 16 (A): C 179.899 179.899 178.632 1.267 RESID 16 (A): CA 56.207 56.207 55.522 0.685 RESID 16 (A): CB 18.724 18.724 17.865 0.859 RESID 16 (A): H 6.873 6.873 7.733 -0.860 RESID 17 (V): N 117.150 117.150 118.515 -1.365 RESID 17 (V): HA 3.714 3.714 3.812 -0.098 RESID 17 (V): C 178.537 178.537 176.981 1.556 RESID 17 (V): CA 66.508 66.508 64.506 2.002 RESID 17 (V): CB 31.693 31.693 30.952 0.741 RESID 17 (V): H 8.162 8.162 8.317 -0.155 RESID 18 (Q): N 119.489 119.489 120.363 -0.874 RESID 18 (Q): HA 4.057 4.057 4.089 -0.032 RESID 18 (Q): C 180.429 180.429 178.380 2.049 RESID 18 (Q): CA 59.699 59.699 59.242 0.457 RESID 18 (Q): CB 29.186 29.186 28.518 0.668 RESID 18 (Q): H 8.451 8.451 8.028 0.423 RESID 19 (F): N 117.940 117.940 117.582 0.358 RESID 19 (F): HA 4.830 4.830 4.631 0.199 RESID 19 (F): C 177.858 177.858 177.818 0.040 RESID 19 (F): CA 57.029 57.029 57.349 -0.320 RESID 19 (F): CB 35.905 35.905 38.396 -2.491 RESID 19 (F): H 8.924 8.924 8.326 0.598 RESID 20 (Q): N 120.297 120.297 121.632 -1.335 RESID 20 (Q): HA 4.106 4.106 3.997 0.109 RESID 20 (Q): C 178.986 178.986 178.071 0.915 RESID 20 (Q): CA 59.563 59.563 60.022 -0.459 RESID 20 (Q): CB 27.895 27.895 28.525 -0.630 RESID 20 (Q): H 8.264 8.264 7.951 0.313 RESID 21 (Q): N 118.595 118.595 118.081 0.514 RESID 21 (Q): HA 4.082 4.082 4.035 0.047 RESID 21 (Q): C 178.806 178.806 178.666 0.140 RESID 21 (Q): CA 59.170 59.170 58.777 0.393 RESID 21 (Q): CB 28.196 28.196 28.724 -0.528 RESID 21 (Q): H 8.527 8.527 7.805 0.722 RESID 22 (Y): N 119.594 119.594 120.777 -1.183 RESID 22 (Y): HA 4.247 4.247 4.101 0.146 RESID 22 (Y): C 177.789 177.789 176.768 1.021 RESID 22 (Y): CA 61.712 61.712 60.922 0.790 RESID 22 (Y): CB 38.724 38.724 38.419 0.305 RESID 22 (Y): H 7.843 7.843 7.571 0.272 RESID 23 (A): N 120.663 120.663 121.153 -0.490 RESID 23 (A): HA 3.857 3.857 3.708 0.149 RESID 23 (A): C 179.319 179.319 179.125 0.194 RESID 23 (A): CA 55.589 55.589 54.832 0.757 RESID 23 (A): CB 18.482 18.482 18.034 0.448 RESID 23 (A): H 8.612 8.612 8.664 -0.052 RESID 24 (A): N 119.002 119.002 119.694 -0.692 RESID 24 (A): HA 3.938 3.938 4.117 -0.179 RESID 24 (A): C 178.987 178.987 178.885 0.102 RESID 24 (A): CA 54.317 54.317 54.278 0.039 RESID 24 (A): CB 17.891 17.891 18.531 -0.640 RESID 24 (A): H 8.168 8.168 8.559 -0.391 RESID 25 (Q): N 115.599 115.599 117.145 -1.546 RESID 25 (Q): HA 4.004 4.004 4.064 -0.060 RESID 25 (Q): C 177.818 177.818 177.843 -0.025 RESID 25 (Q): CA 57.454 57.454 58.016 -0.562 RESID 25 (Q): CB 28.455 28.455 28.805 -0.350 RESID 25 (Q): H 7.300 7.300 7.551 -0.251 RESID 26 (Q): N 116.989 116.989 117.500 -0.511 RESID 26 (Q): HA 3.704 3.704 3.922 -0.218 RESID 26 (Q): C 175.979 175.979 176.413 -0.434 RESID 26 (Q): CA 56.788 56.788 57.382 -0.594 RESID 26 (Q): CB 29.080 29.080 29.872 -0.792 RESID 26 (Q): H 7.401 7.401 7.272 0.129 RESID 27 (Y): N 114.712 114.712 118.388 -3.676 RESID 27 (Y): HA 5.078 5.078 4.918 0.160 RESID 27 (Y): C 172.931 172.931 173.879 -0.948 RESID 27 (Y): CA 55.167 55.167 54.215 0.952 RESID 27 (Y): CB 39.660 39.660 38.000 1.660 RESID 27 (Y): H 7.675 7.675 8.226 -0.551 RESID 28 (P): HA 4.362 4.362 4.542 -0.180 RESID 28 (P): C 179.333 179.333 177.805 1.528 RESID 28 (P): CA 64.394 64.394 63.790 0.604 RESID 28 (P): CB 31.254 31.254 32.519 -1.265 RESID 29 (G): N 110.091 110.091 113.032 -2.941 RESID 29 (G): C 173.218 173.218 174.681 -1.463 RESID 29 (G): CA 45.912 45.912 45.354 0.558 RESID 29 (G): H 8.826 8.826 8.737 0.089 RESID 30 (N): N 118.603 118.603 121.945 -3.342 RESID 30 (N): HA 4.999 4.999 5.086 -0.087 RESID 30 (N): C 173.977 173.977 174.775 -0.798 RESID 30 (N): CA 51.185 51.185 51.413 -0.228 RESID 30 (N): CB 38.426 38.426 37.759 0.667 RESID 30 (N): H 7.293 7.293 7.752 -0.459 RESID 31 (Y): N 125.240 125.240 126.505 -1.265 RESID 31 (Y): HA 3.898 3.898 4.106 -0.208 RESID 31 (Y): C 177.343 177.343 176.602 0.741 RESID 31 (Y): CA 61.811 61.811 62.482 -0.671 RESID 31 (Y): CB 38.357 38.357 38.839 -0.482 RESID 31 (Y): H 8.509 8.509 7.866 0.643 RESID 32 (E): N 118.993 118.993 117.528 1.465 RESID 32 (E): HA 3.900 3.900 3.608 0.292 RESID 32 (E): C 179.549 179.549 178.771 0.778 RESID 32 (E): CA 60.112 60.112 59.402 0.710 RESID 32 (E): CB 29.168 29.168 28.106 1.062 RESID 32 (E): H 8.714 8.714 8.790 -0.076 RESID 33 (Q): N 117.037 117.037 118.465 -1.428 RESID 33 (Q): HA 3.733 3.733 3.947 -0.214 RESID 33 (Q): C 179.119 179.119 178.795 0.324 RESID 33 (Q): CA 57.702 57.702 58.123 -0.421 RESID 33 (Q): CB 27.626 27.626 27.329 0.297 RESID 33 (Q): H 7.536 7.536 7.754 -0.218 RESID 34 (Q): N 117.723 117.723 119.574 -1.851 RESID 34 (Q): HA 3.811 3.811 4.109 -0.298 RESID 34 (Q): C 177.634 177.634 178.684 -1.050 RESID 34 (Q): CA 60.165 60.165 59.484 0.680 RESID 34 (Q): CB 27.501 27.501 28.448 -0.947 RESID 34 (Q): H 7.968 7.968 8.607 -0.639 RESID 35 (Q): N 115.293 115.293 118.556 -3.263 RESID 35 (Q): HA 3.791 3.791 4.056 -0.265 RESID 35 (Q): C 178.757 178.757 178.621 0.136 RESID 35 (Q): CA 58.610 58.610 58.218 0.392 RESID 35 (Q): CB 28.205 28.205 28.138 0.067 RESID 35 (Q): H 7.870 7.870 7.557 0.313 RESID 36 (I): N 120.769 120.769 120.776 -0.007 RESID 36 (I): HA 3.564 3.564 3.674 -0.110 RESID 36 (I): C 178.273 178.273 178.139 0.134 RESID 36 (I): CA 65.236 65.236 65.154 0.082 RESID 36 (I): CB 38.373 38.373 37.744 0.629 RESID 36 (I): H 7.503 7.503 7.492 0.011 RESID 37 (L): N 121.056 121.056 122.117 -1.061 RESID 37 (L): HA 4.309 4.309 4.183 0.126 RESID 37 (L): C 178.348 178.348 178.663 -0.315 RESID 37 (L): CA 57.734 57.734 58.055 -0.321 RESID 37 (L): CB 41.516 41.516 42.010 -0.494 RESID 37 (L): H 7.678 7.678 7.936 -0.258 RESID 38 (I): N 119.334 119.334 119.495 -0.161 RESID 38 (I): HA 3.341 3.341 3.589 -0.248 RESID 38 (I): C 177.371 177.371 178.144 -0.773 RESID 38 (I): CA 67.085 67.085 65.963 1.122 RESID 38 (I): CB 38.349 38.349 37.740 0.609 RESID 38 (I): H 8.702 8.702 7.944 0.758 RESID 39 (R): N 117.798 117.798 118.974 -1.176 RESID 39 (R): HA 4.215 4.215 4.267 -0.052 RESID 39 (R): C 179.555 179.555 179.031 0.524 RESID 39 (R): CA 59.459 59.459 59.455 0.004 RESID 39 (R): CB 29.752 29.752 29.991 -0.239 RESID 39 (R): H 7.739 7.739 8.003 -0.264 RESID 40 (Q): N 119.432 119.432 120.635 -1.203 RESID 40 (Q): HA 4.137 4.137 4.090 0.047 RESID 40 (Q): C 179.522 179.522 178.473 1.049 RESID 40 (Q): CA 59.260 59.260 58.967 0.293 RESID 40 (Q): CB 28.358 28.358 28.747 -0.389 RESID 40 (Q): H 7.811 7.811 7.806 0.005 RESID 41 (L): N 121.592 121.592 118.961 2.631 RESID 41 (L): HA 3.687 3.687 3.848 -0.161 RESID 41 (L): C 178.974 178.974 179.379 -0.405 RESID 41 (L): CA 57.963 57.963 57.449 0.514 RESID 41 (L): CB 39.852 39.852 41.014 -1.161 RESID 41 (L): H 8.648 8.648 8.324 0.324 RESID 42 (Q): N 119.054 119.054 118.962 0.092 RESID 42 (Q): HA 4.544 4.544 4.341 0.203 RESID 42 (Q): C 180.176 180.176 178.785 1.391 RESID 42 (Q): CA 59.234 59.234 59.526 -0.291 RESID 42 (Q): CB 27.920 27.920 28.786 -0.866 RESID 42 (Q): H 8.641 8.641 8.204 0.437 RESID 43 (E): N 121.517 121.517 120.088 1.429 RESID 43 (E): HA 4.236 4.236 4.077 0.159 RESID 43 (E): C 179.721 179.721 179.168 0.553 RESID 43 (E): CA 59.667 59.667 59.557 0.110 RESID 43 (E): CB 29.258 29.258 29.504 -0.246 RESID 43 (E): H 8.111 8.111 7.833 0.278 RESID 44 (Q): N 119.240 119.240 117.856 1.384 RESID 44 (Q): HA 4.116 4.116 4.134 -0.018 RESID 44 (Q): C 179.012 179.012 178.745 0.267 RESID 44 (Q): CA 59.149 59.149 58.289 0.860 RESID 44 (Q): CB 28.854 28.854 28.519 0.335 RESID 44 (Q): H 8.372 8.372 7.868 0.504 RESID 45 (H): N 121.705 121.705 120.865 0.840 RESID 45 (H): HA 4.280 4.280 4.584 -0.304 RESID 45 (H): C 176.395 176.395 177.399 -1.004 RESID 45 (H): CA 60.359 60.359 59.199 1.160 RESID 45 (H): CB 32.325 32.325 29.919 2.406 RESID 45 (H): H 9.472 9.472 8.358 1.114 RESID 46 (Y): N 119.039 119.039 119.908 -0.869 RESID 46 (Y): HA 3.849 3.849 4.137 -0.288 RESID 46 (Y): C 176.664 176.664 177.624 -0.960 RESID 46 (Y): CA 62.251 62.251 62.254 -0.003 RESID 46 (Y): CB 37.672 37.672 38.381 -0.709 RESID 46 (Y): H 8.253 8.253 8.175 0.078 RESID 47 (Q): N 116.407 116.407 117.540 -1.133 RESID 47 (Q): HA 3.784 3.784 3.939 -0.155 RESID 47 (Q): C 179.048 179.048 178.540 0.508 RESID 47 (Q): CA 58.949 58.949 59.118 -0.169 RESID 47 (Q): CB 28.181 28.181 28.295 -0.114 RESID 47 (Q): H 7.814 7.814 7.915 -0.101 RESID 48 (Q): N 119.803 119.803 119.438 0.365 RESID 48 (Q): HA 3.977 3.977 4.117 -0.140 RESID 48 (Q): C 177.741 177.741 178.348 -0.607 RESID 48 (Q): CA 58.314 58.314 58.765 -0.451 RESID 48 (Q): CB 28.328 28.328 28.386 -0.058 RESID 48 (Q): H 8.645 8.645 7.639 1.006 RESID 49 (Y): N 121.342 121.342 122.466 -1.124 RESID 49 (Y): HA 3.640 3.640 3.984 -0.344 RESID 49 (Y): C 176.021 176.021 177.470 -1.449 RESID 49 (Y): CA 62.109 62.109 61.572 0.537 RESID 49 (Y): CB 38.907 38.907 38.239 0.668 RESID 49 (Y): H 9.105 9.105 8.243 0.862 RESID 50 (M): N 115.522 115.522 117.237 -1.715 RESID 50 (M): HA 4.040 4.040 3.882 0.158 RESID 50 (M): C 179.841 179.841 178.544 1.297 RESID 50 (M): CA 56.623 56.623 56.735 -0.112 RESID 50 (M): CB 30.099 30.099 31.139 -1.040 RESID 50 (M): H 8.060 8.060 7.966 0.094 RESID 51 (Q): N 118.942 118.942 119.593 -0.651 RESID 51 (Q): HA 4.065 4.065 3.945 0.120 RESID 51 (Q): C 178.707 178.707 178.446 0.261 RESID 51 (Q): CA 58.941 58.941 59.143 -0.202 RESID 51 (Q): CB 28.489 28.489 28.606 -0.117 RESID 51 (Q): H 7.830 7.830 7.921 -0.091 RESID 52 (Q): N 119.210 119.210 120.190 -0.980 RESID 52 (Q): HA 4.057 4.057 4.076 -0.019 RESID 52 (Q): C 178.738 178.738 178.369 0.369 RESID 52 (Q): CA 58.749 58.749 58.285 0.464 RESID 52 (Q): CB 28.403 28.403 28.346 0.057 RESID 52 (Q): H 8.187 8.187 8.001 0.186 RESID 53 (L): N 121.233 121.233 120.403 0.830 RESID 53 (L): HA 3.841 3.841 3.717 0.124 RESID 53 (L): C 179.191 179.191 178.580 0.611 RESID 53 (L): CA 57.745 57.745 57.666 0.078 RESID 53 (L): CB 41.866 41.866 41.417 0.449 RESID 53 (L): H 8.441 8.441 8.186 0.255 RESID 54 (Y): N 118.505 118.505 119.094 -0.589 RESID 54 (Y): HA 4.318 4.318 3.917 0.401 RESID 54 (Y): C 177.535 177.535 177.341 0.194 RESID 54 (Y): CA 60.477 60.477 61.968 -1.491 RESID 54 (Y): CB 37.786 37.786 37.899 -0.113 RESID 54 (Y): H 7.819 7.819 8.287 -0.468 RESID 55 (Q): N 117.299 117.299 117.827 -0.528 RESID 55 (Q): HA 3.899 3.899 3.597 0.302 RESID 55 (Q): C 179.041 179.041 178.293 0.748 RESID 55 (Q): CA 58.709 58.709 58.465 0.244 RESID 55 (Q): CB 28.215 28.215 28.555 -0.340 RESID 55 (Q): H 7.735 7.735 7.702 0.033 RESID 56 (V): N 120.879 120.879 120.898 -0.019 RESID 56 (V): HA 3.792 3.792 3.540 0.252 RESID 56 (V): C 178.262 178.262 178.017 0.245 RESID 56 (V): CA 65.942 65.942 66.321 -0.379 RESID 56 (V): CB 31.879 31.879 31.197 0.682 RESID 56 (V): H 8.014 8.014 7.781 0.233 RESID 57 (Q): N 120.513 120.513 119.478 1.035 RESID 57 (Q): HA 4.060 4.060 3.992 0.068 RESID 57 (Q): C 178.772 178.772 178.817 -0.045 RESID 57 (Q): CA 58.616 58.616 59.415 -0.799 RESID 57 (Q): CB 27.985 27.985 28.703 -0.718 RESID 57 (Q): H 8.103 8.103 8.156 -0.053 RESID 58 (L): N 121.244 121.244 119.573 1.671 RESID 58 (L): HA 4.005 4.005 3.927 0.078 RESID 58 (L): C 179.134 179.134 178.468 0.666 RESID 58 (L): CA 57.506 57.506 57.229 0.277 RESID 58 (L): CB 41.803 41.803 41.291 0.512 RESID 58 (L): H 8.176 8.176 7.723 0.453 RESID 59 (A): N 121.608 121.608 121.927 -0.319 RESID 59 (A): HA 4.165 4.165 3.857 0.308 RESID 59 (A): C 180.497 180.497 179.918 0.579 RESID 59 (A): CA 54.582 54.582 55.203 -0.621 RESID 59 (A): CB 18.053 18.053 17.946 0.107 RESID 59 (A): H 7.833 7.833 8.102 -0.269 RESID 60 (Q): N 118.335 118.335 117.333 1.002 RESID 60 (Q): HA 4.148 4.148 3.957 0.191 RESID 60 (Q): C 178.334 178.334 178.881 -0.547 RESID 60 (Q): CA 57.977 57.977 58.750 -0.773 RESID 60 (Q): CB 28.435 28.435 28.584 -0.149 RESID 60 (Q): H 8.081 8.081 7.903 0.178 RESID 61 (Q): N 120.206 120.206 118.839 1.367 RESID 61 (Q): HA 4.162 4.162 4.046 0.116 RESID 61 (Q): C 178.002 178.002 178.522 -0.520 RESID 61 (Q): CA 57.905 57.905 58.746 -0.841 RESID 61 (Q): CB 28.579 28.579 28.520 0.059 RESID 61 (Q): H 8.111 8.111 7.877 0.234 RESID 62 (Q): N 118.980 118.980 118.184 0.796 RESID 62 (Q): HA 4.129 4.129 4.094 0.035 RESID 62 (Q): C 177.624 177.624 178.012 -0.388 RESID 62 (Q): CA 57.636 57.636 58.538 -0.902 RESID 62 (Q): CB 28.636 28.636 28.184 0.452 RESID 62 (Q): H 8.203 8.203 8.382 -0.179 RESID 63 (A): N 122.712 122.712 122.829 -0.117 RESID 63 (A): HA 4.206 4.206 4.388 -0.182 RESID 63 (A): C 178.922 178.922 178.452 0.470 RESID 63 (A): CA 53.896 53.896 53.786 0.110 RESID 63 (A): CB 18.459 18.459 18.445 0.014 RESID 63 (A): H 8.004 8.004 7.773 0.231 RESID 64 (A): N 120.813 120.813 120.427 0.386 RESID 64 (A): HA 4.232 4.232 4.331 -0.099 RESID 64 (A): C 178.732 178.732 178.645 0.087 RESID 64 (A): CA 53.516 53.516 53.777 -0.261 RESID 64 (A): CB 18.630 18.630 19.213 -0.583 RESID 64 (A): H 7.837 7.837 7.494 0.343 RESID 65 (L): N 119.196 119.196 118.866 0.330 RESID 65 (L): HA 4.257 4.257 4.274 -0.017 RESID 65 (L): C 178.038 178.038 177.149 0.889 RESID 65 (L): CA 55.822 55.822 55.639 0.183 RESID 65 (L): CB 42.264 42.264 42.696 -0.432 RESID 65 (L): H 7.765 7.765 7.441 0.324 RESID 66 (Q): N 119.365 119.365 114.240 5.125 RESID 66 (Q): HA 4.275 4.275 4.003 0.272 RESID 66 (Q): C 176.120 176.120 176.240 -0.120 RESID 66 (Q): CA 56.067 56.067 56.846 -0.779 RESID 66 (Q): CB 29.132 29.132 26.323 2.809 RESID 66 (Q): H 7.967 7.967 8.268 -0.301 RESID 67 (K): N 121.521 121.521 117.521 4.000 RESID 67 (K): HA 4.309 4.309 4.348 -0.039 RESID 67 (K): C 176.437 176.437 175.820 0.617 RESID 67 (K): CA 56.389 56.389 56.289 0.100 RESID 67 (K): CB 33.041 33.041 33.153 -0.112 RESID 67 (K): H 8.053 8.053 8.294 -0.241 RESID 68 (Q): N 121.970 121.970 118.929 3.041 RESID 68 (Q): HA 4.339 4.339 4.520 -0.181 RESID 68 (Q): C 175.120 175.120 175.578 -0.458 RESID 68 (Q): CA 56.000 56.000 55.376 0.624 RESID 68 (Q): CB 29.498 29.498 29.086 0.412 RESID 68 (Q): H 8.314 8.314 8.186 0.128 N HA C CA CB H RESID 3 (Q): 3.109 -0.023 0.938 2.154 1.851 0.473 RESID 4 (K): -0.501 -0.044 -0.471 0.123 0.327 0.590 RESID 5 (Q): -0.534 -0.111 -0.040 0.518 -0.365 -0.410 RESID 6 (Q): -0.330 0.011 0.327 0.386 -0.078 0.075 RESID 7 (I): 0.290 -0.115 -0.027 -0.569 0.187 0.375 RESID 8 (M): -1.336 -0.208 -1.138 2.529 1.329 0.246 RESID 9 (A): -3.338 0.007 1.461 0.165 -0.155 -0.270 RESID 10 (A): -0.668 0.217 1.731 0.187 0.843 -0.035 RESID 11 (L): 2.457 -0.091 -0.383 0.405 -1.493 0.330 RESID 12 (N): -1.919 0.062 1.224 -1.767 -1.621 0.102 RESID 13 (S): -1.602 0.199 0.663 -0.533 0.058 -0.078 RESID 14 (Q): 2.350 0.058 1.220 -0.017 -0.183 -0.320 RESID 15 (T): 0.904 -0.148 0.041 0.439 0.761 0.709 RESID 16 (A): -2.107 0.131 1.267 0.685 0.859 -0.860 RESID 17 (V): -1.365 -0.098 1.556 2.002 0.741 -0.155 RESID 18 (Q): -0.874 -0.032 2.049 0.457 0.668 0.423 RESID 19 (F): 0.358 0.199 0.040 -0.320 -2.491 0.598 RESID 20 (Q): -1.335 0.109 0.915 -0.459 -0.630 0.313 RESID 21 (Q): 0.514 0.047 0.140 0.393 -0.528 0.722 RESID 22 (Y): -1.183 0.146 1.021 0.790 0.305 0.272 RESID 23 (A): -0.490 0.149 0.194 0.757 0.448 -0.052 RESID 24 (A): -0.692 -0.179 0.102 0.039 -0.640 -0.391 RESID 25 (Q): -1.546 -0.060 -0.025 -0.562 -0.350 -0.251 RESID 26 (Q): -0.511 -0.218 -0.434 -0.594 -0.792 0.129 RESID 27 (Y): -3.676 0.160 -0.948 0.952 1.660 -0.551 RESID 28 (P): ----- -0.180 1.528 0.604 -1.265 ----- RESID 29 (G): -2.941 ----- -1.463 0.558 ----- 0.089 RESID 30 (N): -3.342 -0.087 -0.798 -0.228 0.667 -0.459 RESID 31 (Y): -1.265 -0.208 0.741 -0.671 -0.482 0.643 RESID 32 (E): 1.465 0.292 0.778 0.710 1.062 -0.076 RESID 33 (Q): -1.428 -0.214 0.324 -0.421 0.297 -0.218 RESID 34 (Q): -1.851 -0.298 -1.050 0.680 -0.947 -0.639 RESID 35 (Q): -3.263 -0.265 0.136 0.392 0.067 0.313 RESID 36 (I): -0.007 -0.110 0.134 0.082 0.629 0.011 RESID 37 (L): -1.061 0.126 -0.315 -0.321 -0.494 -0.258 RESID 38 (I): -0.161 -0.248 -0.773 1.122 0.609 0.758 RESID 39 (R): -1.176 -0.052 0.524 0.004 -0.239 -0.264 RESID 40 (Q): -1.203 0.047 1.049 0.293 -0.389 0.005 RESID 41 (L): 2.631 -0.161 -0.405 0.514 -1.161 0.324 RESID 42 (Q): 0.092 0.203 1.391 -0.291 -0.866 0.437 RESID 43 (E): 1.429 0.159 0.553 0.110 -0.246 0.278 RESID 44 (Q): 1.384 -0.018 0.267 0.860 0.335 0.504 RESID 45 (H): 0.840 -0.304 -1.004 1.160 2.406 1.114 RESID 46 (Y): -0.869 -0.288 -0.960 -0.003 -0.709 0.078 RESID 47 (Q): -1.133 -0.155 0.508 -0.169 -0.114 -0.101 RESID 48 (Q): 0.365 -0.140 -0.607 -0.451 -0.058 1.006 RESID 49 (Y): -1.124 -0.344 -1.449 0.537 0.668 0.862 RESID 50 (M): -1.715 0.158 1.297 -0.112 -1.040 0.094 RESID 51 (Q): -0.651 0.120 0.261 -0.202 -0.117 -0.091 RESID 52 (Q): -0.980 -0.019 0.369 0.464 0.057 0.186 RESID 53 (L): 0.830 0.124 0.611 0.078 0.449 0.255 RESID 54 (Y): -0.589 0.401 0.194 -1.491 -0.113 -0.468 RESID 55 (Q): -0.528 0.302 0.748 0.244 -0.340 0.033 RESID 56 (V): -0.019 0.252 0.245 -0.379 0.682 0.233 RESID 57 (Q): 1.035 0.068 -0.045 -0.799 -0.718 -0.053 RESID 58 (L): 1.671 0.078 0.666 0.277 0.512 0.453 RESID 59 (A): -0.319 0.308 0.579 -0.621 0.107 -0.269 RESID 60 (Q): 1.002 0.191 -0.547 -0.773 -0.149 0.178 RESID 61 (Q): 1.367 0.116 -0.520 -0.841 0.059 0.234 RESID 62 (Q): 0.796 0.035 -0.388 -0.902 0.452 -0.179 RESID 63 (A): -0.117 -0.182 0.470 0.110 0.014 0.231 RESID 64 (A): 0.386 -0.099 0.087 -0.261 -0.583 0.343 RESID 65 (L): 0.330 -0.017 0.889 0.183 -0.432 0.324 RESID 66 (Q): 5.125 0.272 -0.120 -0.779 2.809 -0.301 RESID 67 (K): 4.000 -0.039 0.617 0.100 -0.112 -0.241 RESID 68 (Q): 3.041 -0.181 -0.458 0.624 0.412 0.128 DATA CS_STAT_INFO N RMS: 1.725 ppm Count: 65 Average Difference: 0.184 +/- 1.729 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 68 Average Difference: -0.013 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.822 ppm Count: 67 Average Difference: -0.235 +/- 0.794 ppm DATA CS_STAT_INFO CA RMS: 0.748 ppm Count: 67 Average Difference: -0.119 +/- 0.744 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 66 Average Difference: -0.063 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 65 Average Difference: -0.115 +/- 0.399 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.578 -0.131 RESID 2 (Q): C 176.144 176.144 175.417 0.727 RESID 2 (Q): CA 56.209 56.209 55.684 0.525 RESID 2 (Q): CB 29.459 29.459 29.442 0.017 RESID 3 (Q): N 122.052 122.052 121.446 0.606 RESID 3 (Q): HA 4.323 4.323 4.345 -0.022 RESID 3 (Q): C 176.988 176.988 175.708 1.280 RESID 3 (Q): CA 57.403 57.403 56.073 1.330 RESID 3 (Q): CB 29.239 29.239 28.481 0.758 RESID 3 (Q): H 8.780 8.780 8.340 0.440 RESID 4 (K): N 121.855 121.855 119.462 2.393 RESID 4 (K): HA 4.004 4.004 4.644 -0.640 RESID 4 (K): C 177.638 177.638 177.655 -0.017 RESID 4 (K): CA 60.239 60.239 56.975 3.264 RESID 4 (K): CB 32.699 32.699 33.400 -0.701 RESID 4 (K): H 8.528 8.528 8.023 0.505 RESID 5 (Q): N 116.397 116.397 119.842 -3.445 RESID 5 (Q): HA 3.941 3.941 3.878 0.063 RESID 5 (Q): C 178.761 178.761 177.928 0.833 RESID 5 (Q): CA 59.349 59.349 58.923 0.426 RESID 5 (Q): CB 27.950 27.950 28.385 -0.435 RESID 5 (Q): H 8.223 8.223 8.554 -0.331 RESID 6 (Q): N 119.262 119.262 118.744 0.518 RESID 6 (Q): HA 4.128 4.128 4.088 0.040 RESID 6 (Q): C 179.018 179.018 178.542 0.476 RESID 6 (Q): CA 59.089 59.089 58.660 0.429 RESID 6 (Q): CB 28.710 28.710 28.148 0.562 RESID 6 (Q): H 7.848 7.848 8.440 -0.592 RESID 7 (I): N 121.296 121.296 120.883 0.413 RESID 7 (I): HA 3.583 3.583 3.658 -0.075 RESID 7 (I): C 177.833 177.833 177.797 0.036 RESID 7 (I): CA 65.129 65.129 64.715 0.414 RESID 7 (I): CB 38.206 38.206 37.933 0.273 RESID 7 (I): H 8.095 8.095 7.428 0.667 RESID 8 (M): N 117.603 117.603 118.677 -1.074 RESID 8 (M): HA 3.985 3.985 3.946 0.039 RESID 8 (M): C 177.355 177.355 178.289 -0.934 RESID 8 (M): CA 59.932 59.932 59.362 0.570 RESID 8 (M): CB 32.721 32.721 32.061 0.660 RESID 8 (M): H 8.672 8.672 7.613 1.059 RESID 9 (A): N 118.774 118.774 121.194 -2.420 RESID 9 (A): HA 4.046 4.046 3.950 0.096 RESID 9 (A): C 180.546 180.546 179.367 1.179 RESID 9 (A): CA 55.385 55.385 55.053 0.332 RESID 9 (A): CB 17.898 17.898 17.889 0.009 RESID 9 (A): H 7.795 7.795 8.321 -0.526 RESID 10 (A): N 120.854 120.854 121.416 -0.562 RESID 10 (A): HA 4.205 4.205 4.030 0.175 RESID 10 (A): C 181.200 181.200 179.773 1.427 RESID 10 (A): CA 55.012 55.012 54.797 0.215 RESID 10 (A): CB 19.261 19.261 18.316 0.945 RESID 10 (A): H 7.438 7.438 7.637 -0.199 RESID 11 (L): N 120.775 120.775 117.834 2.941 RESID 11 (L): HA 3.748 3.748 3.853 -0.105 RESID 11 (L): C 179.041 179.041 179.723 -0.682 RESID 11 (L): CA 58.346 58.346 57.532 0.814 RESID 11 (L): CB 39.977 39.977 41.688 -1.712 RESID 11 (L): H 8.757 8.757 8.122 0.635 RESID 12 (N): N 116.313 116.313 118.139 -1.826 RESID 12 (N): HA 4.564 4.564 4.532 0.032 RESID 12 (N): C 178.900 178.900 178.191 0.709 RESID 12 (N): CA 54.065 54.065 55.071 -1.006 RESID 12 (N): CB 36.993 36.993 37.728 -0.735 RESID 12 (N): H 8.850 8.850 8.732 0.118 RESID 13 (S): N 114.747 114.747 115.688 -0.941 RESID 13 (S): HA 4.370 4.370 4.233 0.137 RESID 13 (S): C 176.515 176.515 175.217 1.298 RESID 13 (S): CA 61.141 61.141 60.667 0.474 RESID 13 (S): CB 63.044 63.044 63.081 -0.037 RESID 13 (S): H 7.672 7.672 7.776 -0.104 RESID 14 (Q): N 119.954 119.954 117.494 2.460 RESID 14 (Q): HA 4.218 4.218 4.181 0.037 RESID 14 (Q): C 178.208 178.208 177.013 1.195 RESID 14 (Q): CA 57.749 57.749 57.291 0.458 RESID 14 (Q): CB 28.700 28.700 28.714 -0.014 RESID 14 (Q): H 7.573 7.573 7.503 0.070 RESID 15 (T): N 107.493 107.493 107.388 0.105 RESID 15 (T): HA 3.899 3.899 4.272 -0.373 RESID 15 (T): C 174.683 174.683 174.583 0.100 RESID 15 (T): CA 61.551 61.551 60.812 0.738 RESID 15 (T): CB 69.226 69.226 68.840 0.386 RESID 15 (T): H 7.741 7.741 7.428 0.313 RESID 16 (A): N 124.034 124.034 126.095 -2.061 RESID 16 (A): HA 4.135 4.135 3.971 0.164 RESID 16 (A): C 179.899 179.899 178.616 1.283 RESID 16 (A): CA 56.207 56.207 55.592 0.615 RESID 16 (A): CB 18.724 18.724 17.816 0.908 RESID 16 (A): H 6.873 6.873 7.703 -0.830 RESID 17 (V): N 117.150 117.150 118.299 -1.149 RESID 17 (V): HA 3.714 3.714 3.742 -0.028 RESID 17 (V): C 178.537 178.537 177.208 1.329 RESID 17 (V): CA 66.508 66.508 64.233 2.275 RESID 17 (V): CB 31.693 31.693 31.282 0.411 RESID 17 (V): H 8.162 8.162 8.316 -0.154 RESID 18 (Q): N 119.489 119.489 120.784 -1.295 RESID 18 (Q): HA 4.057 4.057 4.011 0.046 RESID 18 (Q): C 180.429 180.429 178.341 2.088 RESID 18 (Q): CA 59.699 59.699 59.215 0.484 RESID 18 (Q): CB 29.186 29.186 28.322 0.864 RESID 18 (Q): H 8.451 8.451 7.871 0.580 RESID 19 (F): N 117.940 117.940 117.918 0.022 RESID 19 (F): HA 4.830 4.830 4.533 0.297 RESID 19 (F): C 177.858 177.858 178.052 -0.194 RESID 19 (F): CA 57.029 57.029 58.354 -1.325 RESID 19 (F): CB 35.905 35.905 38.300 -2.395 RESID 19 (F): H 8.924 8.924 8.555 0.369 RESID 20 (Q): N 120.297 120.297 121.305 -1.008 RESID 20 (Q): HA 4.106 4.106 3.990 0.116 RESID 20 (Q): C 178.986 178.986 178.222 0.764 RESID 20 (Q): CA 59.563 59.563 59.694 -0.131 RESID 20 (Q): CB 27.895 27.895 28.664 -0.769 RESID 20 (Q): H 8.264 8.264 7.893 0.371 RESID 21 (Q): N 118.595 118.595 118.219 0.376 RESID 21 (Q): HA 4.082 4.082 4.070 0.012 RESID 21 (Q): C 178.806 178.806 178.618 0.188 RESID 21 (Q): CA 59.170 59.170 58.556 0.614 RESID 21 (Q): CB 28.196 28.196 28.525 -0.329 RESID 21 (Q): H 8.527 8.527 8.391 0.136 RESID 22 (Y): N 119.594 119.594 121.422 -1.828 RESID 22 (Y): HA 4.247 4.247 4.160 0.087 RESID 22 (Y): C 177.789 177.789 177.188 0.601 RESID 22 (Y): CA 61.712 61.712 60.890 0.822 RESID 22 (Y): CB 38.724 38.724 38.396 0.328 RESID 22 (Y): H 7.843 7.843 7.898 -0.055 RESID 23 (A): N 120.663 120.663 121.183 -0.520 RESID 23 (A): HA 3.857 3.857 3.725 0.132 RESID 23 (A): C 179.319 179.319 178.644 0.675 RESID 23 (A): CA 55.589 55.589 55.028 0.562 RESID 23 (A): CB 18.482 18.482 18.194 0.288 RESID 23 (A): H 8.612 8.612 8.559 0.053 RESID 24 (A): N 119.002 119.002 118.756 0.246 RESID 24 (A): HA 3.938 3.938 4.123 -0.185 RESID 24 (A): C 178.987 178.987 178.576 0.411 RESID 24 (A): CA 54.317 54.317 54.043 0.274 RESID 24 (A): CB 17.891 17.891 18.478 -0.587 RESID 24 (A): H 8.168 8.168 7.833 0.335 RESID 25 (Q): N 115.599 115.599 116.033 -0.434 RESID 25 (Q): HA 4.004 4.004 4.066 -0.062 RESID 25 (Q): C 177.818 177.818 177.584 0.234 RESID 25 (Q): CA 57.454 57.454 57.876 -0.422 RESID 25 (Q): CB 28.455 28.455 28.813 -0.358 RESID 25 (Q): H 7.300 7.300 7.516 -0.216 RESID 26 (Q): N 116.989 116.989 116.732 0.257 RESID 26 (Q): HA 3.704 3.704 3.986 -0.282 RESID 26 (Q): C 175.979 175.979 176.205 -0.226 RESID 26 (Q): CA 56.788 56.788 56.793 -0.005 RESID 26 (Q): CB 29.080 29.080 30.244 -1.164 RESID 26 (Q): H 7.401 7.401 7.242 0.159 RESID 27 (Y): N 114.712 114.712 117.882 -3.170 RESID 27 (Y): HA 5.078 5.078 4.976 0.102 RESID 27 (Y): C 172.931 172.931 173.557 -0.626 RESID 27 (Y): CA 55.167 55.167 53.989 1.178 RESID 27 (Y): CB 39.660 39.660 38.257 1.403 RESID 27 (Y): H 7.675 7.675 8.288 -0.613 RESID 28 (P): HA 4.362 4.362 4.402 -0.040 RESID 28 (P): C 179.333 179.333 177.918 1.415 RESID 28 (P): CA 64.394 64.394 63.697 0.697 RESID 28 (P): CB 31.254 31.254 32.474 -1.220 RESID 29 (G): N 110.091 110.091 112.020 -1.929 RESID 29 (G): C 173.218 173.218 174.107 -0.889 RESID 29 (G): CA 45.912 45.912 45.227 0.685 RESID 29 (G): H 8.826 8.826 8.707 0.119 RESID 30 (N): N 118.603 118.603 120.720 -2.117 RESID 30 (N): HA 4.999 4.999 5.048 -0.049 RESID 30 (N): C 173.977 173.977 174.303 -0.326 RESID 30 (N): CA 51.185 51.185 51.890 -0.705 RESID 30 (N): CB 38.426 38.426 39.042 -0.616 RESID 30 (N): H 7.293 7.293 7.812 -0.519 RESID 31 (Y): N 125.240 125.240 125.447 -0.207 RESID 31 (Y): HA 3.898 3.898 4.115 -0.217 RESID 31 (Y): C 177.343 177.343 176.436 0.907 RESID 31 (Y): CA 61.811 61.811 62.219 -0.408 RESID 31 (Y): CB 38.357 38.357 38.882 -0.525 RESID 31 (Y): H 8.509 8.509 8.657 -0.148 RESID 32 (E): N 118.993 118.993 116.503 2.490 RESID 32 (E): HA 3.900 3.900 3.636 0.264 RESID 32 (E): C 179.549 179.549 178.451 1.098 RESID 32 (E): CA 60.112 60.112 59.381 0.731 RESID 32 (E): CB 29.168 29.168 28.005 1.163 RESID 32 (E): H 8.714 8.714 8.754 -0.040 RESID 33 (Q): N 117.037 117.037 118.654 -1.617 RESID 33 (Q): HA 3.733 3.733 4.008 -0.275 RESID 33 (Q): C 179.119 179.119 178.770 0.349 RESID 33 (Q): CA 57.702 57.702 58.432 -0.730 RESID 33 (Q): CB 27.626 27.626 27.629 -0.003 RESID 33 (Q): H 7.536 7.536 8.349 -0.813 RESID 34 (Q): N 117.723 117.723 119.457 -1.734 RESID 34 (Q): HA 3.811 3.811 4.117 -0.306 RESID 34 (Q): C 177.634 177.634 178.624 -0.990 RESID 34 (Q): CA 60.165 60.165 59.452 0.713 RESID 34 (Q): CB 27.501 27.501 28.493 -0.992 RESID 34 (Q): H 7.968 7.968 8.134 -0.166 RESID 35 (Q): N 115.293 115.293 118.837 -3.544 RESID 35 (Q): HA 3.791 3.791 4.043 -0.252 RESID 35 (Q): C 178.757 178.757 178.572 0.185 RESID 35 (Q): CA 58.610 58.610 58.557 0.053 RESID 35 (Q): CB 28.205 28.205 28.347 -0.142 RESID 35 (Q): H 7.870 7.870 7.571 0.299 RESID 36 (I): N 120.769 120.769 120.746 0.023 RESID 36 (I): HA 3.564 3.564 3.662 -0.098 RESID 36 (I): C 178.273 178.273 178.176 0.097 RESID 36 (I): CA 65.236 65.236 65.105 0.131 RESID 36 (I): CB 38.373 38.373 37.644 0.729 RESID 36 (I): H 7.503 7.503 7.707 -0.204 RESID 37 (L): N 121.056 121.056 121.588 -0.532 RESID 37 (L): HA 4.309 4.309 4.055 0.254 RESID 37 (L): C 178.348 178.348 178.209 0.139 RESID 37 (L): CA 57.734 57.734 58.196 -0.462 RESID 37 (L): CB 41.516 41.516 41.725 -0.209 RESID 37 (L): H 7.678 7.678 8.088 -0.410 RESID 38 (I): N 119.334 119.334 118.955 0.379 RESID 38 (I): HA 3.341 3.341 3.424 -0.083 RESID 38 (I): C 177.371 177.371 177.861 -0.490 RESID 38 (I): CA 67.085 67.085 65.647 1.438 RESID 38 (I): CB 38.349 38.349 37.516 0.833 RESID 38 (I): H 8.702 8.702 7.739 0.963 RESID 39 (R): N 117.798 117.798 120.304 -2.506 RESID 39 (R): HA 4.215 4.215 4.081 0.134 RESID 39 (R): C 179.555 179.555 178.931 0.624 RESID 39 (R): CA 59.459 59.459 59.804 -0.345 RESID 39 (R): CB 29.752 29.752 30.091 -0.339 RESID 39 (R): H 7.739 7.739 8.278 -0.539 RESID 40 (Q): N 119.432 119.432 117.975 1.457 RESID 40 (Q): HA 4.137 4.137 4.052 0.085 RESID 40 (Q): C 179.522 179.522 178.639 0.883 RESID 40 (Q): CA 59.260 59.260 58.865 0.394 RESID 40 (Q): CB 28.358 28.358 28.748 -0.390 RESID 40 (Q): H 7.811 7.811 7.700 0.111 RESID 41 (L): N 121.592 121.592 120.237 1.355 RESID 41 (L): HA 3.687 3.687 3.759 -0.072 RESID 41 (L): C 178.974 178.974 178.956 0.018 RESID 41 (L): CA 57.963 57.963 57.659 0.304 RESID 41 (L): CB 39.852 39.852 40.864 -1.012 RESID 41 (L): H 8.648 8.648 7.963 0.685 RESID 42 (Q): N 119.054 119.054 118.329 0.725 RESID 42 (Q): HA 4.544 4.544 4.141 0.403 RESID 42 (Q): C 180.176 180.176 178.769 1.407 RESID 42 (Q): CA 59.234 59.234 59.341 -0.107 RESID 42 (Q): CB 27.920 27.920 28.562 -0.642 RESID 42 (Q): H 8.641 8.641 8.563 0.078 RESID 43 (E): N 121.517 121.517 120.627 0.890 RESID 43 (E): HA 4.236 4.236 4.061 0.175 RESID 43 (E): C 179.721 179.721 178.834 0.887 RESID 43 (E): CA 59.667 59.667 59.785 -0.118 RESID 43 (E): CB 29.258 29.258 29.493 -0.235 RESID 43 (E): H 8.111 8.111 7.793 0.318 RESID 44 (Q): N 119.240 119.240 118.050 1.190 RESID 44 (Q): HA 4.116 4.116 4.044 0.072 RESID 44 (Q): C 179.012 179.012 178.762 0.250 RESID 44 (Q): CA 59.149 59.149 58.565 0.584 RESID 44 (Q): CB 28.854 28.854 28.287 0.567 RESID 44 (Q): H 8.372 8.372 7.876 0.496 RESID 45 (H): N 121.705 121.705 120.459 1.246 RESID 45 (H): HA 4.280 4.280 4.322 -0.042 RESID 45 (H): C 176.395 176.395 177.680 -1.285 RESID 45 (H): CA 60.359 60.359 59.987 0.372 RESID 45 (H): CB 32.325 32.325 30.311 2.014 RESID 45 (H): H 9.472 9.472 8.320 1.152 RESID 46 (Y): N 119.039 119.039 120.254 -1.215 RESID 46 (Y): HA 3.849 3.849 4.235 -0.386 RESID 46 (Y): C 176.664 176.664 177.861 -1.197 RESID 46 (Y): CA 62.251 62.251 61.303 0.948 RESID 46 (Y): CB 37.672 37.672 38.340 -0.668 RESID 46 (Y): H 8.253 8.253 8.551 -0.298 RESID 47 (Q): N 116.407 116.407 117.800 -1.393 RESID 47 (Q): HA 3.784 3.784 3.667 0.117 RESID 47 (Q): C 179.048 179.048 178.323 0.725 RESID 47 (Q): CA 58.949 58.949 58.910 0.039 RESID 47 (Q): CB 28.181 28.181 28.366 -0.185 RESID 47 (Q): H 7.814 7.814 8.400 -0.586 RESID 48 (Q): N 119.803 119.803 120.071 -0.268 RESID 48 (Q): HA 3.977 3.977 3.998 -0.021 RESID 48 (Q): C 177.741 177.741 178.104 -0.363 RESID 48 (Q): CA 58.314 58.314 58.837 -0.523 RESID 48 (Q): CB 28.328 28.328 28.298 0.030 RESID 48 (Q): H 8.645 8.645 7.957 0.688 RESID 49 (Y): N 121.342 121.342 120.924 0.418 RESID 49 (Y): HA 3.640 3.640 4.229 -0.589 RESID 49 (Y): C 176.021 176.021 177.639 -1.618 RESID 49 (Y): CA 62.109 62.109 61.075 1.034 RESID 49 (Y): CB 38.907 38.907 38.639 0.268 RESID 49 (Y): H 9.105 9.105 7.653 1.452 RESID 50 (M): N 115.522 115.522 117.465 -1.943 RESID 50 (M): HA 4.040 4.040 3.874 0.166 RESID 50 (M): C 179.841 179.841 178.309 1.532 RESID 50 (M): CA 56.623 56.623 57.495 -0.872 RESID 50 (M): CB 30.099 30.099 30.921 -0.822 RESID 50 (M): H 8.060 8.060 8.314 -0.254 RESID 51 (Q): N 118.942 118.942 119.113 -0.171 RESID 51 (Q): HA 4.065 4.065 3.965 0.100 RESID 51 (Q): C 178.707 178.707 178.088 0.619 RESID 51 (Q): CA 58.941 58.941 59.179 -0.238 RESID 51 (Q): CB 28.489 28.489 28.400 0.089 RESID 51 (Q): H 7.830 7.830 7.852 -0.022 RESID 52 (Q): N 119.210 119.210 120.034 -0.824 RESID 52 (Q): HA 4.057 4.057 3.988 0.069 RESID 52 (Q): C 178.738 178.738 178.440 0.298 RESID 52 (Q): CA 58.749 58.749 58.973 -0.224 RESID 52 (Q): CB 28.403 28.403 28.512 -0.109 RESID 52 (Q): H 8.187 8.187 7.413 0.774 RESID 53 (L): N 121.233 121.233 119.641 1.592 RESID 53 (L): HA 3.841 3.841 3.851 -0.010 RESID 53 (L): C 179.191 179.191 178.780 0.411 RESID 53 (L): CA 57.745 57.745 57.403 0.342 RESID 53 (L): CB 41.866 41.866 41.797 0.069 RESID 53 (L): H 8.441 8.441 7.695 0.746 RESID 54 (Y): N 118.505 118.505 119.486 -0.981 RESID 54 (Y): HA 4.318 4.318 3.951 0.367 RESID 54 (Y): C 177.535 177.535 177.061 0.474 RESID 54 (Y): CA 60.477 60.477 61.748 -1.271 RESID 54 (Y): CB 37.786 37.786 37.885 -0.099 RESID 54 (Y): H 7.819 7.819 8.505 -0.686 RESID 55 (Q): N 117.299 117.299 117.808 -0.509 RESID 55 (Q): HA 3.899 3.899 3.472 0.427 RESID 55 (Q): C 179.041 179.041 178.233 0.808 RESID 55 (Q): CA 58.709 58.709 58.595 0.114 RESID 55 (Q): CB 28.215 28.215 28.600 -0.385 RESID 55 (Q): H 7.735 7.735 7.532 0.203 RESID 56 (V): N 120.879 120.879 121.214 -0.335 RESID 56 (V): HA 3.792 3.792 3.478 0.314 RESID 56 (V): C 178.262 178.262 178.086 0.176 RESID 56 (V): CA 65.942 65.942 66.684 -0.742 RESID 56 (V): CB 31.879 31.879 31.224 0.655 RESID 56 (V): H 8.014 8.014 8.245 -0.231 RESID 57 (Q): N 120.513 120.513 119.056 1.457 RESID 57 (Q): HA 4.060 4.060 4.001 0.059 RESID 57 (Q): C 178.772 178.772 178.846 -0.074 RESID 57 (Q): CA 58.616 58.616 59.001 -0.385 RESID 57 (Q): CB 27.985 27.985 28.469 -0.484 RESID 57 (Q): H 8.103 8.103 8.082 0.021 RESID 58 (L): N 121.244 121.244 120.070 1.174 RESID 58 (L): HA 4.005 4.005 3.863 0.142 RESID 58 (L): C 179.134 179.134 178.538 0.596 RESID 58 (L): CA 57.506 57.506 57.525 -0.019 RESID 58 (L): CB 41.803 41.803 41.239 0.564 RESID 58 (L): H 8.176 8.176 7.757 0.419 RESID 59 (A): N 121.608 121.608 122.125 -0.517 RESID 59 (A): HA 4.165 4.165 3.798 0.367 RESID 59 (A): C 180.497 180.497 179.828 0.669 RESID 59 (A): CA 54.582 54.582 55.144 -0.562 RESID 59 (A): CB 18.053 18.053 18.036 0.017 RESID 59 (A): H 7.833 7.833 8.347 -0.514 RESID 60 (Q): N 118.335 118.335 117.243 1.092 RESID 60 (Q): HA 4.148 4.148 3.928 0.220 RESID 60 (Q): C 178.334 178.334 178.719 -0.385 RESID 60 (Q): CA 57.977 57.977 58.912 -0.935 RESID 60 (Q): CB 28.435 28.435 28.804 -0.369 RESID 60 (Q): H 8.081 8.081 8.254 -0.173 RESID 61 (Q): N 120.206 120.206 119.946 0.260 RESID 61 (Q): HA 4.162 4.162 4.020 0.142 RESID 61 (Q): C 178.002 178.002 178.355 -0.353 RESID 61 (Q): CA 57.905 57.905 58.782 -0.877 RESID 61 (Q): CB 28.579 28.579 28.223 0.356 RESID 61 (Q): H 8.111 8.111 7.965 0.146 RESID 62 (Q): N 118.980 118.980 119.687 -0.707 RESID 62 (Q): HA 4.129 4.129 4.007 0.122 RESID 62 (Q): C 177.624 177.624 178.546 -0.922 RESID 62 (Q): CA 57.636 57.636 58.543 -0.907 RESID 62 (Q): CB 28.636 28.636 28.529 0.107 RESID 62 (Q): H 8.203 8.203 8.435 -0.232 RESID 63 (A): N 122.712 122.712 121.801 0.911 RESID 63 (A): HA 4.206 4.206 4.038 0.168 RESID 63 (A): C 178.922 178.922 178.641 0.281 RESID 63 (A): CA 53.896 53.896 54.613 -0.717 RESID 63 (A): CB 18.459 18.459 18.370 0.089 RESID 63 (A): H 8.004 8.004 8.056 -0.052 RESID 64 (A): N 120.813 120.813 120.245 0.568 RESID 64 (A): HA 4.232 4.232 4.218 0.014 RESID 64 (A): C 178.732 178.732 179.776 -1.044 RESID 64 (A): CA 53.516 53.516 54.014 -0.498 RESID 64 (A): CB 18.630 18.630 19.253 -0.623 RESID 64 (A): H 7.837 7.837 7.453 0.384 RESID 65 (L): N 119.196 119.196 117.652 1.544 RESID 65 (L): HA 4.257 4.257 4.074 0.183 RESID 65 (L): C 178.038 178.038 178.227 -0.189 RESID 65 (L): CA 55.822 55.822 56.970 -1.148 RESID 65 (L): CB 42.264 42.264 42.173 0.091 RESID 65 (L): H 7.765 7.765 7.986 -0.221 RESID 66 (Q): N 119.365 119.365 115.004 4.361 RESID 66 (Q): HA 4.275 4.275 4.444 -0.169 RESID 66 (Q): C 176.120 176.120 175.985 0.135 RESID 66 (Q): CA 56.067 56.067 55.751 0.316 RESID 66 (Q): CB 29.132 29.132 28.920 0.212 RESID 66 (Q): H 7.967 7.967 7.574 0.393 RESID 67 (K): N 121.521 121.521 119.890 1.631 RESID 67 (K): HA 4.309 4.309 4.486 -0.177 RESID 67 (K): C 176.437 176.437 175.746 0.691 RESID 67 (K): CA 56.389 56.389 54.665 1.724 RESID 67 (K): CB 33.041 33.041 33.045 -0.004 RESID 67 (K): H 8.053 8.053 7.580 0.473 RESID 68 (Q): N 121.970 121.970 118.181 3.789 RESID 68 (Q): HA 4.339 4.339 4.019 0.320 RESID 68 (Q): C 175.120 175.120 175.938 -0.818 RESID 68 (Q): CA 56.000 56.000 56.364 -0.364 RESID 68 (Q): CB 29.498 29.498 26.161 3.337 RESID 68 (Q): H 8.314 8.314 8.382 -0.068 N HA C CA CB H RESID 3 (Q): 0.606 -0.022 1.280 1.330 0.758 0.440 RESID 4 (K): 2.393 -0.640 -0.017 3.264 -0.701 0.505 RESID 5 (Q): -3.445 0.063 0.833 0.426 -0.435 -0.331 RESID 6 (Q): 0.518 0.040 0.476 0.429 0.562 -0.592 RESID 7 (I): 0.413 -0.075 0.036 0.414 0.273 0.667 RESID 8 (M): -1.074 0.039 -0.934 0.570 0.660 1.059 RESID 9 (A): -2.420 0.096 1.179 0.332 0.009 -0.526 RESID 10 (A): -0.562 0.175 1.427 0.215 0.945 -0.199 RESID 11 (L): 2.941 -0.105 -0.682 0.814 -1.712 0.635 RESID 12 (N): -1.826 0.032 0.709 -1.006 -0.735 0.118 RESID 13 (S): -0.941 0.137 1.298 0.474 -0.037 -0.104 RESID 14 (Q): 2.460 0.037 1.195 0.458 -0.014 0.070 RESID 15 (T): 0.105 -0.373 0.100 0.738 0.386 0.313 RESID 16 (A): -2.061 0.164 1.283 0.615 0.908 -0.830 RESID 17 (V): -1.149 -0.028 1.329 2.275 0.411 -0.154 RESID 18 (Q): -1.295 0.046 2.088 0.484 0.864 0.580 RESID 19 (F): 0.022 0.297 -0.194 -1.325 -2.395 0.369 RESID 20 (Q): -1.008 0.116 0.764 -0.131 -0.769 0.371 RESID 21 (Q): 0.376 0.012 0.188 0.614 -0.329 0.136 RESID 22 (Y): -1.828 0.087 0.601 0.822 0.328 -0.055 RESID 23 (A): -0.520 0.132 0.675 0.562 0.288 0.053 RESID 24 (A): 0.246 -0.185 0.411 0.274 -0.587 0.335 RESID 25 (Q): -0.434 -0.062 0.234 -0.422 -0.358 -0.216 RESID 26 (Q): 0.257 -0.282 -0.226 -0.005 -1.164 0.159 RESID 27 (Y): -3.170 0.102 -0.626 1.178 1.403 -0.613 RESID 28 (P): ----- -0.040 1.415 0.697 -1.220 ----- RESID 29 (G): -1.929 ----- -0.889 0.685 ----- 0.119 RESID 30 (N): -2.117 -0.049 -0.326 -0.705 -0.616 -0.519 RESID 31 (Y): -0.207 -0.217 0.907 -0.408 -0.525 -0.148 RESID 32 (E): 2.490 0.264 1.098 0.731 1.163 -0.040 RESID 33 (Q): -1.617 -0.275 0.349 -0.730 -0.003 -0.813 RESID 34 (Q): -1.734 -0.306 -0.990 0.713 -0.992 -0.166 RESID 35 (Q): -3.544 -0.252 0.185 0.053 -0.142 0.299 RESID 36 (I): 0.023 -0.098 0.097 0.131 0.729 -0.204 RESID 37 (L): -0.532 0.254 0.139 -0.462 -0.209 -0.410 RESID 38 (I): 0.379 -0.083 -0.490 1.438 0.833 0.963 RESID 39 (R): -2.506 0.134 0.624 -0.345 -0.339 -0.539 RESID 40 (Q): 1.457 0.085 0.883 0.394 -0.390 0.111 RESID 41 (L): 1.355 -0.072 0.018 0.304 -1.012 0.685 RESID 42 (Q): 0.725 0.403 1.407 -0.107 -0.642 0.078 RESID 43 (E): 0.890 0.175 0.887 -0.118 -0.235 0.318 RESID 44 (Q): 1.190 0.072 0.250 0.584 0.567 0.496 RESID 45 (H): 1.246 -0.042 -1.285 0.372 2.014 1.152 RESID 46 (Y): -1.215 -0.386 -1.197 0.948 -0.668 -0.298 RESID 47 (Q): -1.393 0.117 0.725 0.039 -0.185 -0.586 RESID 48 (Q): -0.268 -0.021 -0.363 -0.523 0.030 0.688 RESID 49 (Y): 0.418 -0.589 -1.618 1.034 0.268 1.452 RESID 50 (M): -1.943 0.166 1.532 -0.872 -0.822 -0.254 RESID 51 (Q): -0.171 0.100 0.619 -0.238 0.089 -0.022 RESID 52 (Q): -0.824 0.069 0.298 -0.224 -0.109 0.774 RESID 53 (L): 1.592 -0.010 0.411 0.342 0.069 0.746 RESID 54 (Y): -0.981 0.367 0.474 -1.271 -0.099 -0.686 RESID 55 (Q): -0.509 0.427 0.808 0.114 -0.385 0.203 RESID 56 (V): -0.335 0.314 0.176 -0.742 0.655 -0.231 RESID 57 (Q): 1.457 0.059 -0.074 -0.385 -0.484 0.021 RESID 58 (L): 1.174 0.142 0.596 -0.019 0.564 0.419 RESID 59 (A): -0.517 0.367 0.669 -0.562 0.017 -0.514 RESID 60 (Q): 1.092 0.220 -0.385 -0.935 -0.369 -0.173 RESID 61 (Q): 0.260 0.142 -0.353 -0.877 0.356 0.146 RESID 62 (Q): -0.707 0.122 -0.922 -0.907 0.107 -0.232 RESID 63 (A): 0.911 0.168 0.281 -0.717 0.089 -0.052 RESID 64 (A): 0.568 0.014 -1.044 -0.498 -0.623 0.384 RESID 65 (L): 1.544 0.183 -0.189 -1.148 0.091 -0.221 RESID 66 (Q): 4.361 -0.169 0.135 0.316 0.212 0.393 RESID 67 (K): 1.631 -0.177 0.691 1.724 -0.004 0.473 RESID 68 (Q): 3.789 0.320 -0.818 -0.364 3.337 -0.068 DATA CS_STAT_INFO N RMS: 1.625 ppm Count: 65 Average Difference: 0.091 +/- 1.636 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 68 Average Difference: -0.032 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.831 ppm Count: 67 Average Difference: -0.282 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.837 ppm Count: 67 Average Difference: -0.170 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 0.825 ppm Count: 66 Average Difference: 0.005 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 65 Average Difference: -0.091 +/- 0.489 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.556 -0.109 RESID 2 (Q): C 176.144 176.144 176.406 -0.262 RESID 2 (Q): CA 56.209 56.209 56.365 -0.156 RESID 2 (Q): CB 29.459 29.459 29.511 -0.052 RESID 3 (Q): N 122.052 122.052 120.973 1.079 RESID 3 (Q): HA 4.323 4.323 4.261 0.062 RESID 3 (Q): C 176.988 176.988 175.682 1.306 RESID 3 (Q): CA 57.403 57.403 56.347 1.056 RESID 3 (Q): CB 29.239 29.239 29.413 -0.174 RESID 3 (Q): H 8.780 8.780 8.144 0.636 RESID 4 (K): N 121.855 121.855 123.652 -1.797 RESID 4 (K): HA 4.004 4.004 4.577 -0.573 RESID 4 (K): C 177.638 177.638 178.094 -0.456 RESID 4 (K): CA 60.239 60.239 57.491 2.748 RESID 4 (K): CB 32.699 32.699 33.971 -1.272 RESID 4 (K): H 8.528 8.528 8.683 -0.155 RESID 5 (Q): N 116.397 116.397 120.349 -3.952 RESID 5 (Q): HA 3.941 3.941 4.042 -0.101 RESID 5 (Q): C 178.761 178.761 178.216 0.545 RESID 5 (Q): CA 59.349 59.349 59.294 0.055 RESID 5 (Q): CB 27.950 27.950 27.932 0.018 RESID 5 (Q): H 8.223 8.223 8.662 -0.439 RESID 6 (Q): N 119.262 119.262 118.141 1.121 RESID 6 (Q): HA 4.128 4.128 4.098 0.030 RESID 6 (Q): C 179.018 179.018 178.510 0.508 RESID 6 (Q): CA 59.089 59.089 58.874 0.215 RESID 6 (Q): CB 28.710 28.710 28.149 0.560 RESID 6 (Q): H 7.848 7.848 8.796 -0.948 RESID 7 (I): N 121.296 121.296 120.296 1.000 RESID 7 (I): HA 3.583 3.583 3.741 -0.158 RESID 7 (I): C 177.833 177.833 177.948 -0.115 RESID 7 (I): CA 65.129 65.129 64.945 0.184 RESID 7 (I): CB 38.206 38.206 37.955 0.251 RESID 7 (I): H 8.095 8.095 7.697 0.398 RESID 8 (M): N 117.603 117.603 118.977 -1.374 RESID 8 (M): HA 3.985 3.985 4.008 -0.023 RESID 8 (M): C 177.355 177.355 178.413 -1.058 RESID 8 (M): CA 59.932 59.932 59.406 0.526 RESID 8 (M): CB 32.721 32.721 32.109 0.612 RESID 8 (M): H 8.672 8.672 7.722 0.950 RESID 9 (A): N 118.774 118.774 121.325 -2.551 RESID 9 (A): HA 4.046 4.046 4.026 0.020 RESID 9 (A): C 180.546 180.546 179.200 1.346 RESID 9 (A): CA 55.385 55.385 55.005 0.380 RESID 9 (A): CB 17.898 17.898 17.861 0.037 RESID 9 (A): H 7.795 7.795 8.211 -0.416 RESID 10 (A): N 120.854 120.854 121.848 -0.994 RESID 10 (A): HA 4.205 4.205 4.061 0.144 RESID 10 (A): C 181.200 181.200 179.621 1.579 RESID 10 (A): CA 55.012 55.012 54.769 0.243 RESID 10 (A): CB 19.261 19.261 18.262 0.999 RESID 10 (A): H 7.438 7.438 7.509 -0.071 RESID 11 (L): N 120.775 120.775 118.659 2.116 RESID 11 (L): HA 3.748 3.748 3.663 0.085 RESID 11 (L): C 179.041 179.041 178.989 0.052 RESID 11 (L): CA 58.346 58.346 57.734 0.612 RESID 11 (L): CB 39.977 39.977 41.296 -1.319 RESID 11 (L): H 8.757 8.757 8.145 0.612 RESID 12 (N): N 116.313 116.313 117.542 -1.229 RESID 12 (N): HA 4.564 4.564 4.339 0.225 RESID 12 (N): C 178.900 178.900 177.725 1.175 RESID 12 (N): CA 54.065 54.065 56.520 -2.455 RESID 12 (N): CB 36.993 36.993 38.536 -1.543 RESID 12 (N): H 8.850 8.850 8.469 0.381 RESID 13 (S): N 114.747 114.747 115.512 -0.765 RESID 13 (S): HA 4.370 4.370 4.181 0.189 RESID 13 (S): C 176.515 176.515 176.667 -0.152 RESID 13 (S): CA 61.141 61.141 60.965 0.176 RESID 13 (S): CB 63.044 63.044 63.238 -0.194 RESID 13 (S): H 7.672 7.672 7.575 0.097 RESID 14 (Q): N 119.954 119.954 118.690 1.264 RESID 14 (Q): HA 4.218 4.218 4.111 0.107 RESID 14 (Q): C 178.208 178.208 177.388 0.820 RESID 14 (Q): CA 57.749 57.749 58.366 -0.617 RESID 14 (Q): CB 28.700 28.700 29.235 -0.534 RESID 14 (Q): H 7.573 7.573 7.495 0.078 RESID 15 (T): N 107.493 107.493 106.555 0.938 RESID 15 (T): HA 3.899 3.899 4.396 -0.497 RESID 15 (T): C 174.683 174.683 174.650 0.033 RESID 15 (T): CA 61.551 61.551 60.337 1.214 RESID 15 (T): CB 69.226 69.226 69.567 -0.341 RESID 15 (T): H 7.741 7.741 7.478 0.263 RESID 16 (A): N 124.034 124.034 126.370 -2.336 RESID 16 (A): HA 4.135 4.135 3.958 0.177 RESID 16 (A): C 179.899 179.899 178.695 1.204 RESID 16 (A): CA 56.207 56.207 55.737 0.470 RESID 16 (A): CB 18.724 18.724 17.989 0.735 RESID 16 (A): H 6.873 6.873 7.556 -0.683 RESID 17 (V): N 117.150 117.150 117.911 -0.761 RESID 17 (V): HA 3.714 3.714 3.799 -0.085 RESID 17 (V): C 178.537 178.537 177.093 1.444 RESID 17 (V): CA 66.508 66.508 64.531 1.977 RESID 17 (V): CB 31.693 31.693 31.598 0.095 RESID 17 (V): H 8.162 8.162 8.256 -0.094 RESID 18 (Q): N 119.489 119.489 120.259 -0.770 RESID 18 (Q): HA 4.057 4.057 4.101 -0.043 RESID 18 (Q): C 180.429 180.429 178.093 2.336 RESID 18 (Q): CA 59.699 59.699 59.015 0.684 RESID 18 (Q): CB 29.186 29.186 28.499 0.687 RESID 18 (Q): H 8.451 8.451 8.129 0.322 RESID 19 (F): N 117.940 117.940 117.817 0.123 RESID 19 (F): HA 4.830 4.830 4.539 0.291 RESID 19 (F): C 177.858 177.858 178.036 -0.178 RESID 19 (F): CA 57.029 57.029 58.109 -1.080 RESID 19 (F): CB 35.905 35.905 38.289 -2.384 RESID 19 (F): H 8.924 8.924 8.647 0.277 RESID 20 (Q): N 120.297 120.297 120.693 -0.396 RESID 20 (Q): HA 4.106 4.106 4.010 0.096 RESID 20 (Q): C 178.986 178.986 178.234 0.752 RESID 20 (Q): CA 59.563 59.563 59.840 -0.277 RESID 20 (Q): CB 27.895 27.895 28.539 -0.644 RESID 20 (Q): H 8.264 8.264 7.933 0.331 RESID 21 (Q): N 118.595 118.595 118.560 0.035 RESID 21 (Q): HA 4.082 4.082 4.027 0.055 RESID 21 (Q): C 178.806 178.806 178.677 0.129 RESID 21 (Q): CA 59.170 59.170 58.891 0.279 RESID 21 (Q): CB 28.196 28.196 28.793 -0.597 RESID 21 (Q): H 8.527 8.527 8.204 0.323 RESID 22 (Y): N 119.594 119.594 121.382 -1.788 RESID 22 (Y): HA 4.247 4.247 4.232 0.015 RESID 22 (Y): C 177.789 177.789 177.166 0.623 RESID 22 (Y): CA 61.712 61.712 60.868 0.844 RESID 22 (Y): CB 38.724 38.724 38.556 0.168 RESID 22 (Y): H 7.843 7.843 7.802 0.041 RESID 23 (A): N 120.663 120.663 120.605 0.058 RESID 23 (A): HA 3.857 3.857 3.760 0.097 RESID 23 (A): C 179.319 179.319 179.080 0.239 RESID 23 (A): CA 55.589 55.589 54.639 0.950 RESID 23 (A): CB 18.482 18.482 18.074 0.408 RESID 23 (A): H 8.612 8.612 8.507 0.105 RESID 24 (A): N 119.002 119.002 120.330 -1.328 RESID 24 (A): HA 3.938 3.938 4.063 -0.125 RESID 24 (A): C 178.987 178.987 178.998 -0.011 RESID 24 (A): CA 54.317 54.317 54.173 0.144 RESID 24 (A): CB 17.891 17.891 18.406 -0.515 RESID 24 (A): H 8.168 8.168 8.053 0.115 RESID 25 (Q): N 115.599 115.599 115.964 -0.365 RESID 25 (Q): HA 4.004 4.004 4.044 -0.040 RESID 25 (Q): C 177.818 177.818 177.557 0.261 RESID 25 (Q): CA 57.454 57.454 57.903 -0.449 RESID 25 (Q): CB 28.455 28.455 28.828 -0.373 RESID 25 (Q): H 7.300 7.300 7.543 -0.243 RESID 26 (Q): N 116.989 116.989 116.511 0.478 RESID 26 (Q): HA 3.704 3.704 4.030 -0.326 RESID 26 (Q): C 175.979 175.979 176.188 -0.209 RESID 26 (Q): CA 56.788 56.788 56.727 0.061 RESID 26 (Q): CB 29.080 29.080 30.449 -1.369 RESID 26 (Q): H 7.401 7.401 7.234 0.167 RESID 27 (Y): N 114.712 114.712 118.065 -3.353 RESID 27 (Y): HA 5.078 5.078 4.963 0.115 RESID 27 (Y): C 172.931 172.931 173.518 -0.587 RESID 27 (Y): CA 55.167 55.167 53.745 1.423 RESID 27 (Y): CB 39.660 39.660 38.263 1.397 RESID 27 (Y): H 7.675 7.675 8.154 -0.479 RESID 28 (P): HA 4.362 4.362 4.572 -0.210 RESID 28 (P): C 179.333 179.333 178.063 1.270 RESID 28 (P): CA 64.394 64.394 63.842 0.552 RESID 28 (P): CB 31.254 31.254 32.157 -0.903 RESID 29 (G): N 110.091 110.091 112.087 -1.996 RESID 29 (G): C 173.218 173.218 174.137 -0.919 RESID 29 (G): CA 45.912 45.912 45.338 0.574 RESID 29 (G): H 8.826 8.826 8.887 -0.061 RESID 30 (N): N 118.603 118.603 120.033 -1.430 RESID 30 (N): HA 4.999 4.999 5.085 -0.086 RESID 30 (N): C 173.977 173.977 174.150 -0.173 RESID 30 (N): CA 51.185 51.185 51.936 -0.751 RESID 30 (N): CB 38.426 38.426 38.700 -0.274 RESID 30 (N): H 7.293 7.293 7.791 -0.498 RESID 31 (Y): N 125.240 125.240 125.768 -0.528 RESID 31 (Y): HA 3.898 3.898 4.325 -0.427 RESID 31 (Y): C 177.343 177.343 176.625 0.718 RESID 31 (Y): CA 61.811 61.811 62.252 -0.441 RESID 31 (Y): CB 38.357 38.357 39.009 -0.652 RESID 31 (Y): H 8.509 8.509 8.647 -0.138 RESID 32 (E): N 118.993 118.993 118.535 0.458 RESID 32 (E): HA 3.900 3.900 3.748 0.152 RESID 32 (E): C 179.549 179.549 178.742 0.807 RESID 32 (E): CA 60.112 60.112 59.119 0.993 RESID 32 (E): CB 29.168 29.168 28.239 0.929 RESID 32 (E): H 8.714 8.714 8.936 -0.222 RESID 33 (Q): N 117.037 117.037 118.983 -1.946 RESID 33 (Q): HA 3.733 3.733 4.013 -0.280 RESID 33 (Q): C 179.119 179.119 178.787 0.332 RESID 33 (Q): CA 57.702 57.702 58.288 -0.586 RESID 33 (Q): CB 27.626 27.626 27.348 0.278 RESID 33 (Q): H 7.536 7.536 8.138 -0.602 RESID 34 (Q): N 117.723 117.723 119.844 -2.121 RESID 34 (Q): HA 3.811 3.811 4.110 -0.299 RESID 34 (Q): C 177.634 177.634 178.609 -0.975 RESID 34 (Q): CA 60.165 60.165 59.586 0.579 RESID 34 (Q): CB 27.501 27.501 28.456 -0.955 RESID 34 (Q): H 7.968 7.968 8.343 -0.375 RESID 35 (Q): N 115.293 115.293 118.682 -3.389 RESID 35 (Q): HA 3.791 3.791 4.007 -0.216 RESID 35 (Q): C 178.757 178.757 178.594 0.163 RESID 35 (Q): CA 58.610 58.610 58.429 0.181 RESID 35 (Q): CB 28.205 28.205 28.140 0.065 RESID 35 (Q): H 7.870 7.870 7.554 0.316 RESID 36 (I): N 120.769 120.769 120.732 0.037 RESID 36 (I): HA 3.564 3.564 3.664 -0.100 RESID 36 (I): C 178.273 178.273 178.255 0.018 RESID 36 (I): CA 65.236 65.236 65.059 0.177 RESID 36 (I): CB 38.373 38.373 37.784 0.589 RESID 36 (I): H 7.503 7.503 7.540 -0.037 RESID 37 (L): N 121.056 121.056 121.373 -0.317 RESID 37 (L): HA 4.309 4.309 4.033 0.276 RESID 37 (L): C 178.348 178.348 178.307 0.041 RESID 37 (L): CA 57.734 57.734 58.147 -0.413 RESID 37 (L): CB 41.516 41.516 41.737 -0.221 RESID 37 (L): H 7.678 7.678 8.115 -0.437 RESID 38 (I): N 119.334 119.334 119.346 -0.012 RESID 38 (I): HA 3.341 3.341 3.522 -0.181 RESID 38 (I): C 177.371 177.371 177.851 -0.480 RESID 38 (I): CA 67.085 67.085 65.601 1.484 RESID 38 (I): CB 38.349 38.349 37.529 0.820 RESID 38 (I): H 8.702 8.702 8.213 0.489 RESID 39 (R): N 117.798 117.798 118.890 -1.092 RESID 39 (R): HA 4.215 4.215 3.978 0.237 RESID 39 (R): C 179.555 179.555 178.868 0.687 RESID 39 (R): CA 59.459 59.459 59.560 -0.101 RESID 39 (R): CB 29.752 29.752 29.660 0.092 RESID 39 (R): H 7.739 7.739 8.238 -0.499 RESID 40 (Q): N 119.432 119.432 118.673 0.759 RESID 40 (Q): HA 4.137 4.137 4.167 -0.030 RESID 40 (Q): C 179.522 179.522 178.454 1.068 RESID 40 (Q): CA 59.260 59.260 58.719 0.541 RESID 40 (Q): CB 28.358 28.358 28.782 -0.424 RESID 40 (Q): H 7.811 7.811 7.636 0.175 RESID 41 (L): N 121.592 121.592 120.873 0.719 RESID 41 (L): HA 3.687 3.687 3.760 -0.073 RESID 41 (L): C 178.974 178.974 179.260 -0.286 RESID 41 (L): CA 57.963 57.963 57.878 0.085 RESID 41 (L): CB 39.852 39.852 40.953 -1.101 RESID 41 (L): H 8.648 8.648 8.302 0.346 RESID 42 (Q): N 119.054 119.054 117.030 2.024 RESID 42 (Q): HA 4.544 4.544 4.220 0.324 RESID 42 (Q): C 180.176 180.176 178.702 1.474 RESID 42 (Q): CA 59.234 59.234 59.059 0.175 RESID 42 (Q): CB 27.920 27.920 28.234 -0.314 RESID 42 (Q): H 8.641 8.641 8.304 0.337 RESID 43 (E): N 121.517 121.517 119.923 1.594 RESID 43 (E): HA 4.236 4.236 4.185 0.051 RESID 43 (E): C 179.721 179.721 179.117 0.604 RESID 43 (E): CA 59.667 59.667 59.123 0.544 RESID 43 (E): CB 29.258 29.258 29.345 -0.087 RESID 43 (E): H 8.111 8.111 7.710 0.401 RESID 44 (Q): N 119.240 119.240 118.309 0.931 RESID 44 (Q): HA 4.116 4.116 4.097 0.019 RESID 44 (Q): C 179.012 179.012 178.628 0.384 RESID 44 (Q): CA 59.149 59.149 58.622 0.527 RESID 44 (Q): CB 28.854 28.854 28.551 0.303 RESID 44 (Q): H 8.372 8.372 8.319 0.053 RESID 45 (H): N 121.705 121.705 120.681 1.024 RESID 45 (H): HA 4.280 4.280 4.332 -0.052 RESID 45 (H): C 176.395 176.395 177.276 -0.881 RESID 45 (H): CA 60.359 60.359 59.641 0.719 RESID 45 (H): CB 32.325 32.325 30.180 2.145 RESID 45 (H): H 9.472 9.472 8.344 1.128 RESID 46 (Y): N 119.039 119.039 120.661 -1.622 RESID 46 (Y): HA 3.849 3.849 4.270 -0.421 RESID 46 (Y): C 176.664 176.664 177.769 -1.105 RESID 46 (Y): CA 62.251 62.251 61.812 0.439 RESID 46 (Y): CB 37.672 37.672 38.453 -0.781 RESID 46 (Y): H 8.253 8.253 8.437 -0.184 RESID 47 (Q): N 116.407 116.407 118.548 -2.141 RESID 47 (Q): HA 3.784 3.784 3.980 -0.196 RESID 47 (Q): C 179.048 179.048 178.295 0.753 RESID 47 (Q): CA 58.949 58.949 59.078 -0.129 RESID 47 (Q): CB 28.181 28.181 28.182 -0.001 RESID 47 (Q): H 7.814 7.814 7.974 -0.160 RESID 48 (Q): N 119.803 119.803 119.776 0.027 RESID 48 (Q): HA 3.977 3.977 3.979 -0.002 RESID 48 (Q): C 177.741 177.741 178.151 -0.410 RESID 48 (Q): CA 58.314 58.314 58.893 -0.579 RESID 48 (Q): CB 28.328 28.328 28.627 -0.299 RESID 48 (Q): H 8.645 8.645 7.600 1.045 RESID 49 (Y): N 121.342 121.342 121.354 -0.012 RESID 49 (Y): HA 3.640 3.640 3.968 -0.328 RESID 49 (Y): C 176.021 176.021 177.573 -1.552 RESID 49 (Y): CA 62.109 62.109 61.992 0.117 RESID 49 (Y): CB 38.907 38.907 38.401 0.506 RESID 49 (Y): H 9.105 9.105 8.392 0.713 RESID 50 (M): N 115.522 115.522 118.211 -2.689 RESID 50 (M): HA 4.040 4.040 3.870 0.170 RESID 50 (M): C 179.841 179.841 178.057 1.784 RESID 50 (M): CA 56.623 56.623 58.712 -2.089 RESID 50 (M): CB 30.099 30.099 32.398 -2.299 RESID 50 (M): H 8.060 8.060 8.307 -0.247 RESID 51 (Q): N 118.942 118.942 118.029 0.913 RESID 51 (Q): HA 4.065 4.065 4.023 0.042 RESID 51 (Q): C 178.707 178.707 178.426 0.281 RESID 51 (Q): CA 58.941 58.941 59.083 -0.142 RESID 51 (Q): CB 28.489 28.489 28.545 -0.056 RESID 51 (Q): H 7.830 7.830 7.993 -0.163 RESID 52 (Q): N 119.210 119.210 120.675 -1.465 RESID 52 (Q): HA 4.057 4.057 4.066 -0.009 RESID 52 (Q): C 178.738 178.738 178.412 0.326 RESID 52 (Q): CA 58.749 58.749 58.636 0.113 RESID 52 (Q): CB 28.403 28.403 28.235 0.168 RESID 52 (Q): H 8.187 8.187 8.095 0.092 RESID 53 (L): N 121.233 121.233 119.822 1.411 RESID 53 (L): HA 3.841 3.841 3.825 0.016 RESID 53 (L): C 179.191 179.191 178.715 0.476 RESID 53 (L): CA 57.745 57.745 57.556 0.189 RESID 53 (L): CB 41.866 41.866 41.563 0.303 RESID 53 (L): H 8.441 8.441 8.075 0.366 RESID 54 (Y): N 118.505 118.505 119.144 -0.639 RESID 54 (Y): HA 4.318 4.318 3.981 0.337 RESID 54 (Y): C 177.535 177.535 177.059 0.476 RESID 54 (Y): CA 60.477 60.477 61.341 -0.864 RESID 54 (Y): CB 37.786 37.786 37.939 -0.153 RESID 54 (Y): H 7.819 7.819 7.832 -0.013 RESID 55 (Q): N 117.299 117.299 118.165 -0.866 RESID 55 (Q): HA 3.899 3.899 3.506 0.393 RESID 55 (Q): C 179.041 179.041 178.138 0.903 RESID 55 (Q): CA 58.709 58.709 58.442 0.267 RESID 55 (Q): CB 28.215 28.215 28.520 -0.305 RESID 55 (Q): H 7.735 7.735 7.615 0.120 RESID 56 (V): N 120.879 120.879 121.042 -0.163 RESID 56 (V): HA 3.792 3.792 3.569 0.223 RESID 56 (V): C 178.262 178.262 177.934 0.328 RESID 56 (V): CA 65.942 65.942 66.730 -0.788 RESID 56 (V): CB 31.879 31.879 31.133 0.746 RESID 56 (V): H 8.014 8.014 7.906 0.108 RESID 57 (Q): N 120.513 120.513 119.542 0.971 RESID 57 (Q): HA 4.060 4.060 3.953 0.107 RESID 57 (Q): C 178.772 178.772 178.763 0.009 RESID 57 (Q): CA 58.616 58.616 59.564 -0.948 RESID 57 (Q): CB 27.985 27.985 28.593 -0.608 RESID 57 (Q): H 8.103 8.103 7.932 0.171 RESID 58 (L): N 121.244 121.244 119.611 1.633 RESID 58 (L): HA 4.005 4.005 3.926 0.079 RESID 58 (L): C 179.134 179.134 178.468 0.666 RESID 58 (L): CA 57.506 57.506 57.398 0.108 RESID 58 (L): CB 41.803 41.803 41.391 0.412 RESID 58 (L): H 8.176 8.176 7.668 0.508 RESID 59 (A): N 121.608 121.608 121.835 -0.227 RESID 59 (A): HA 4.165 4.165 3.875 0.290 RESID 59 (A): C 180.497 180.497 179.875 0.622 RESID 59 (A): CA 54.582 54.582 55.225 -0.643 RESID 59 (A): CB 18.053 18.053 17.972 0.081 RESID 59 (A): H 7.833 7.833 8.180 -0.347 RESID 60 (Q): N 118.335 118.335 117.439 0.896 RESID 60 (Q): HA 4.148 4.148 3.977 0.171 RESID 60 (Q): C 178.334 178.334 178.877 -0.543 RESID 60 (Q): CA 57.977 57.977 58.883 -0.906 RESID 60 (Q): CB 28.435 28.435 28.718 -0.283 RESID 60 (Q): H 8.081 8.081 8.108 -0.027 RESID 61 (Q): N 120.206 120.206 119.064 1.142 RESID 61 (Q): HA 4.162 4.162 3.967 0.195 RESID 61 (Q): C 178.002 178.002 178.446 -0.444 RESID 61 (Q): CA 57.905 57.905 59.232 -1.327 RESID 61 (Q): CB 28.579 28.579 28.698 -0.119 RESID 61 (Q): H 8.111 8.111 8.231 -0.120 RESID 62 (Q): N 118.980 118.980 118.854 0.126 RESID 62 (Q): HA 4.129 4.129 4.054 0.075 RESID 62 (Q): C 177.624 177.624 178.060 -0.436 RESID 62 (Q): CA 57.636 57.636 58.675 -1.039 RESID 62 (Q): CB 28.636 28.636 27.808 0.828 RESID 62 (Q): H 8.203 8.203 8.545 -0.342 RESID 63 (A): N 122.712 122.712 122.233 0.479 RESID 63 (A): HA 4.206 4.206 4.392 -0.186 RESID 63 (A): C 178.922 178.922 178.507 0.415 RESID 63 (A): CA 53.896 53.896 54.067 -0.171 RESID 63 (A): CB 18.459 18.459 18.360 0.099 RESID 63 (A): H 8.004 8.004 7.933 0.071 RESID 64 (A): N 120.813 120.813 120.924 -0.111 RESID 64 (A): HA 4.232 4.232 4.157 0.075 RESID 64 (A): C 178.732 178.732 178.850 -0.118 RESID 64 (A): CA 53.516 53.516 53.912 -0.396 RESID 64 (A): CB 18.630 18.630 19.305 -0.675 RESID 64 (A): H 7.837 7.837 7.548 0.289 RESID 65 (L): N 119.196 119.196 117.926 1.270 RESID 65 (L): HA 4.257 4.257 4.188 0.069 RESID 65 (L): C 178.038 178.038 177.548 0.490 RESID 65 (L): CA 55.822 55.822 55.723 0.099 RESID 65 (L): CB 42.264 42.264 42.668 -0.404 RESID 65 (L): H 7.765 7.765 7.662 0.103 RESID 66 (Q): N 119.365 119.365 114.222 5.143 RESID 66 (Q): HA 4.275 4.275 3.966 0.309 RESID 66 (Q): C 176.120 176.120 175.571 0.549 RESID 66 (Q): CA 56.067 56.067 57.078 -1.011 RESID 66 (Q): CB 29.132 29.132 26.037 3.095 RESID 66 (Q): H 7.967 7.967 8.238 -0.271 RESID 67 (K): N 121.521 121.521 118.209 3.312 RESID 67 (K): HA 4.309 4.309 4.441 -0.132 RESID 67 (K): C 176.437 176.437 175.868 0.569 RESID 67 (K): CA 56.389 56.389 55.809 0.581 RESID 67 (K): CB 33.041 33.041 32.990 0.051 RESID 67 (K): H 8.053 8.053 8.218 -0.165 RESID 68 (Q): N 121.970 121.970 118.563 3.407 RESID 68 (Q): HA 4.339 4.339 4.350 -0.011 RESID 68 (Q): C 175.120 175.120 175.768 -0.648 RESID 68 (Q): CA 56.000 56.000 55.655 0.345 RESID 68 (Q): CB 29.498 29.498 26.535 2.963 RESID 68 (Q): H 8.314 8.314 8.403 -0.089 N HA C CA CB H RESID 3 (Q): 1.079 0.062 1.306 1.056 -0.174 0.636 RESID 4 (K): -1.797 -0.573 -0.456 2.748 -1.272 -0.155 RESID 5 (Q): -3.952 -0.101 0.545 0.055 0.018 -0.439 RESID 6 (Q): 1.121 0.030 0.508 0.215 0.560 -0.948 RESID 7 (I): 1.000 -0.158 -0.115 0.184 0.251 0.398 RESID 8 (M): -1.374 -0.023 -1.058 0.526 0.612 0.950 RESID 9 (A): -2.551 0.020 1.346 0.380 0.037 -0.416 RESID 10 (A): -0.994 0.144 1.579 0.243 0.999 -0.071 RESID 11 (L): 2.116 0.085 0.052 0.612 -1.319 0.612 RESID 12 (N): -1.229 0.225 1.175 -2.455 -1.543 0.381 RESID 13 (S): -0.765 0.189 -0.152 0.176 -0.194 0.097 RESID 14 (Q): 1.264 0.107 0.820 -0.617 -0.534 0.078 RESID 15 (T): 0.938 -0.497 0.033 1.214 -0.341 0.263 RESID 16 (A): -2.336 0.177 1.204 0.470 0.735 -0.683 RESID 17 (V): -0.761 -0.085 1.444 1.977 0.095 -0.094 RESID 18 (Q): -0.770 -0.043 2.336 0.684 0.687 0.322 RESID 19 (F): 0.123 0.291 -0.178 -1.080 -2.384 0.277 RESID 20 (Q): -0.396 0.096 0.752 -0.277 -0.644 0.331 RESID 21 (Q): 0.035 0.055 0.129 0.279 -0.597 0.323 RESID 22 (Y): -1.788 0.015 0.623 0.844 0.168 0.041 RESID 23 (A): 0.058 0.097 0.239 0.950 0.408 0.105 RESID 24 (A): -1.328 -0.125 -0.011 0.144 -0.515 0.115 RESID 25 (Q): -0.365 -0.040 0.261 -0.449 -0.373 -0.243 RESID 26 (Q): 0.478 -0.326 -0.209 0.061 -1.369 0.167 RESID 27 (Y): -3.353 0.115 -0.587 1.423 1.397 -0.479 RESID 28 (P): ----- -0.210 1.270 0.552 -0.903 ----- RESID 29 (G): -1.996 ----- -0.919 0.574 ----- -0.061 RESID 30 (N): -1.430 -0.086 -0.173 -0.751 -0.274 -0.498 RESID 31 (Y): -0.528 -0.427 0.718 -0.441 -0.652 -0.138 RESID 32 (E): 0.458 0.152 0.807 0.993 0.929 -0.222 RESID 33 (Q): -1.946 -0.280 0.332 -0.586 0.278 -0.602 RESID 34 (Q): -2.121 -0.299 -0.975 0.579 -0.955 -0.375 RESID 35 (Q): -3.389 -0.216 0.163 0.181 0.065 0.316 RESID 36 (I): 0.037 -0.100 0.018 0.177 0.589 -0.037 RESID 37 (L): -0.317 0.276 0.041 -0.413 -0.221 -0.437 RESID 38 (I): -0.012 -0.181 -0.480 1.484 0.820 0.489 RESID 39 (R): -1.092 0.237 0.687 -0.101 0.092 -0.499 RESID 40 (Q): 0.759 -0.030 1.068 0.541 -0.424 0.175 RESID 41 (L): 0.719 -0.073 -0.286 0.085 -1.101 0.346 RESID 42 (Q): 2.024 0.324 1.474 0.175 -0.314 0.337 RESID 43 (E): 1.594 0.051 0.604 0.544 -0.087 0.401 RESID 44 (Q): 0.931 0.019 0.384 0.527 0.303 0.053 RESID 45 (H): 1.024 -0.052 -0.881 0.719 2.145 1.128 RESID 46 (Y): -1.622 -0.421 -1.105 0.439 -0.781 -0.184 RESID 47 (Q): -2.141 -0.196 0.753 -0.129 -0.001 -0.160 RESID 48 (Q): 0.027 -0.002 -0.410 -0.579 -0.299 1.045 RESID 49 (Y): -0.012 -0.328 -1.552 0.117 0.506 0.713 RESID 50 (M): -2.689 0.170 1.784 -2.089 -2.299 -0.247 RESID 51 (Q): 0.913 0.042 0.281 -0.142 -0.056 -0.163 RESID 52 (Q): -1.465 -0.009 0.326 0.113 0.168 0.092 RESID 53 (L): 1.411 0.016 0.476 0.189 0.303 0.366 RESID 54 (Y): -0.639 0.337 0.476 -0.864 -0.153 -0.013 RESID 55 (Q): -0.866 0.393 0.903 0.267 -0.305 0.120 RESID 56 (V): -0.163 0.223 0.328 -0.788 0.746 0.108 RESID 57 (Q): 0.971 0.107 0.009 -0.948 -0.608 0.171 RESID 58 (L): 1.633 0.079 0.666 0.108 0.412 0.508 RESID 59 (A): -0.227 0.290 0.622 -0.643 0.081 -0.347 RESID 60 (Q): 0.896 0.171 -0.543 -0.906 -0.283 -0.027 RESID 61 (Q): 1.142 0.195 -0.444 -1.327 -0.119 -0.120 RESID 62 (Q): 0.126 0.075 -0.436 -1.039 0.828 -0.342 RESID 63 (A): 0.479 -0.186 0.415 -0.171 0.099 0.071 RESID 64 (A): -0.111 0.075 -0.118 -0.396 -0.675 0.289 RESID 65 (L): 1.270 0.069 0.490 0.099 -0.404 0.103 RESID 66 (Q): 5.143 0.309 0.549 -1.011 3.095 -0.271 RESID 67 (K): 3.312 -0.132 0.569 0.581 0.051 -0.165 RESID 68 (Q): 3.407 -0.011 -0.648 0.345 2.963 -0.089 DATA CS_STAT_INFO N RMS: 1.657 ppm Count: 65 Average Difference: 0.154 +/- 1.663 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 68 Average Difference: -0.009 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.799 ppm Count: 67 Average Difference: -0.277 +/- 0.755 ppm DATA CS_STAT_INFO CA RMS: 0.841 ppm Count: 67 Average Difference: -0.079 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.935 ppm Count: 66 Average Difference: 0.027 +/- 0.941 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 65 Average Difference: -0.052 +/- 0.402 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.287 0.160 RESID 2 (Q): C 176.144 176.144 175.898 0.246 RESID 2 (Q): CA 56.209 56.209 56.341 -0.132 RESID 2 (Q): CB 29.459 29.459 29.166 0.293 RESID 3 (Q): N 122.052 122.052 119.334 2.718 RESID 3 (Q): HA 4.323 4.323 4.232 0.091 RESID 3 (Q): C 176.988 176.988 177.080 -0.092 RESID 3 (Q): CA 57.403 57.403 56.096 1.307 RESID 3 (Q): CB 29.239 29.239 29.164 0.075 RESID 3 (Q): H 8.780 8.780 8.206 0.574 RESID 4 (K): N 121.855 121.855 123.874 -2.019 RESID 4 (K): HA 4.004 4.004 4.055 -0.051 RESID 4 (K): C 177.638 177.638 178.570 -0.932 RESID 4 (K): CA 60.239 60.239 59.568 0.671 RESID 4 (K): CB 32.699 32.699 32.518 0.181 RESID 4 (K): H 8.528 8.528 8.728 -0.200 RESID 5 (Q): N 116.397 116.397 118.194 -1.797 RESID 5 (Q): HA 3.941 3.941 3.917 0.024 RESID 5 (Q): C 178.761 178.761 177.990 0.771 RESID 5 (Q): CA 59.349 59.349 58.855 0.494 RESID 5 (Q): CB 27.950 27.950 28.062 -0.112 RESID 5 (Q): H 8.223 8.223 8.437 -0.214 RESID 6 (Q): N 119.262 119.262 117.894 1.368 RESID 6 (Q): HA 4.128 4.128 4.044 0.084 RESID 6 (Q): C 179.018 179.018 178.603 0.415 RESID 6 (Q): CA 59.089 59.089 58.393 0.696 RESID 6 (Q): CB 28.710 28.710 28.050 0.660 RESID 6 (Q): H 7.848 7.848 7.943 -0.095 RESID 7 (I): N 121.296 121.296 120.458 0.838 RESID 7 (I): HA 3.583 3.583 3.665 -0.082 RESID 7 (I): C 177.833 177.833 177.933 -0.100 RESID 7 (I): CA 65.129 65.129 64.974 0.155 RESID 7 (I): CB 38.206 38.206 37.767 0.439 RESID 7 (I): H 8.095 8.095 7.437 0.658 RESID 8 (M): N 117.603 117.603 118.413 -0.810 RESID 8 (M): HA 3.985 3.985 3.857 0.128 RESID 8 (M): C 177.355 177.355 178.365 -1.010 RESID 8 (M): CA 59.932 59.932 59.036 0.896 RESID 8 (M): CB 32.721 32.721 31.918 0.803 RESID 8 (M): H 8.672 8.672 7.516 1.156 RESID 9 (A): N 118.774 118.774 121.851 -3.077 RESID 9 (A): HA 4.046 4.046 3.988 0.058 RESID 9 (A): C 180.546 180.546 178.963 1.583 RESID 9 (A): CA 55.385 55.385 55.135 0.250 RESID 9 (A): CB 17.898 17.898 17.803 0.095 RESID 9 (A): H 7.795 7.795 8.440 -0.645 RESID 10 (A): N 120.854 120.854 121.849 -0.995 RESID 10 (A): HA 4.205 4.205 4.020 0.185 RESID 10 (A): C 181.200 181.200 179.403 1.797 RESID 10 (A): CA 55.012 55.012 54.738 0.274 RESID 10 (A): CB 19.261 19.261 18.401 0.861 RESID 10 (A): H 7.438 7.438 7.416 0.022 RESID 11 (L): N 120.775 120.775 119.544 1.231 RESID 11 (L): HA 3.748 3.748 3.879 -0.131 RESID 11 (L): C 179.041 179.041 179.409 -0.368 RESID 11 (L): CA 58.346 58.346 57.533 0.813 RESID 11 (L): CB 39.977 39.977 41.333 -1.356 RESID 11 (L): H 8.757 8.757 8.175 0.582 RESID 12 (N): N 116.313 116.313 117.189 -0.876 RESID 12 (N): HA 4.564 4.564 4.353 0.211 RESID 12 (N): C 178.900 178.900 177.312 1.588 RESID 12 (N): CA 54.065 54.065 56.567 -2.502 RESID 12 (N): CB 36.993 36.993 38.453 -1.460 RESID 12 (N): H 8.850 8.850 8.490 0.360 RESID 13 (S): N 114.747 114.747 115.711 -0.964 RESID 13 (S): HA 4.370 4.370 4.283 0.087 RESID 13 (S): C 176.515 176.515 176.935 -0.420 RESID 13 (S): CA 61.141 61.141 61.271 -0.130 RESID 13 (S): CB 63.044 63.044 63.188 -0.144 RESID 13 (S): H 7.672 7.672 7.640 0.032 RESID 14 (Q): N 119.954 119.954 120.895 -0.941 RESID 14 (Q): HA 4.218 4.218 4.085 0.133 RESID 14 (Q): C 178.208 178.208 177.587 0.621 RESID 14 (Q): CA 57.749 57.749 58.547 -0.798 RESID 14 (Q): CB 28.700 28.700 29.226 -0.526 RESID 14 (Q): H 7.573 7.573 8.085 -0.512 RESID 15 (T): N 107.493 107.493 106.507 0.986 RESID 15 (T): HA 3.899 3.899 4.570 -0.671 RESID 15 (T): C 174.683 174.683 174.304 0.379 RESID 15 (T): CA 61.551 61.551 60.193 1.359 RESID 15 (T): CB 69.226 69.226 69.306 -0.080 RESID 15 (T): H 7.741 7.741 7.901 -0.160 RESID 16 (A): N 124.034 124.034 126.297 -2.263 RESID 16 (A): HA 4.135 4.135 3.929 0.206 RESID 16 (A): C 179.899 179.899 178.516 1.383 RESID 16 (A): CA 56.207 56.207 55.458 0.749 RESID 16 (A): CB 18.724 18.724 18.127 0.597 RESID 16 (A): H 6.873 6.873 7.276 -0.403 RESID 17 (V): N 117.150 117.150 118.562 -1.412 RESID 17 (V): HA 3.714 3.714 3.740 -0.026 RESID 17 (V): C 178.537 178.537 177.187 1.350 RESID 17 (V): CA 66.508 66.508 64.580 1.928 RESID 17 (V): CB 31.693 31.693 31.416 0.277 RESID 17 (V): H 8.162 8.162 8.260 -0.098 RESID 18 (Q): N 119.489 119.489 120.168 -0.679 RESID 18 (Q): HA 4.057 4.057 4.090 -0.033 RESID 18 (Q): C 180.429 180.429 178.467 1.962 RESID 18 (Q): CA 59.699 59.699 59.082 0.617 RESID 18 (Q): CB 29.186 29.186 28.490 0.696 RESID 18 (Q): H 8.451 8.451 8.139 0.312 RESID 19 (F): N 117.940 117.940 116.641 1.299 RESID 19 (F): HA 4.830 4.830 4.622 0.208 RESID 19 (F): C 177.858 177.858 177.888 -0.030 RESID 19 (F): CA 57.029 57.029 57.341 -0.312 RESID 19 (F): CB 35.905 35.905 38.801 -2.896 RESID 19 (F): H 8.924 8.924 8.300 0.624 RESID 20 (Q): N 120.297 120.297 120.847 -0.550 RESID 20 (Q): HA 4.106 4.106 3.977 0.129 RESID 20 (Q): C 178.986 178.986 178.014 0.972 RESID 20 (Q): CA 59.563 59.563 59.553 0.010 RESID 20 (Q): CB 27.895 27.895 28.415 -0.520 RESID 20 (Q): H 8.264 8.264 7.884 0.380 RESID 21 (Q): N 118.595 118.595 118.228 0.367 RESID 21 (Q): HA 4.082 4.082 4.018 0.064 RESID 21 (Q): C 178.806 178.806 178.628 0.178 RESID 21 (Q): CA 59.170 59.170 58.791 0.379 RESID 21 (Q): CB 28.196 28.196 28.576 -0.380 RESID 21 (Q): H 8.527 8.527 7.989 0.538 RESID 22 (Y): N 119.594 119.594 121.035 -1.441 RESID 22 (Y): HA 4.247 4.247 4.366 -0.119 RESID 22 (Y): C 177.789 177.789 176.975 0.814 RESID 22 (Y): CA 61.712 61.712 60.077 1.635 RESID 22 (Y): CB 38.724 38.724 38.523 0.202 RESID 22 (Y): H 7.843 7.843 7.738 0.105 RESID 23 (A): N 120.663 120.663 121.836 -1.173 RESID 23 (A): HA 3.857 3.857 3.733 0.124 RESID 23 (A): C 179.319 179.319 178.592 0.727 RESID 23 (A): CA 55.589 55.589 54.901 0.688 RESID 23 (A): CB 18.482 18.482 18.287 0.195 RESID 23 (A): H 8.612 8.612 7.940 0.672 RESID 24 (A): N 119.002 119.002 119.797 -0.795 RESID 24 (A): HA 3.938 3.938 4.137 -0.199 RESID 24 (A): C 178.987 178.987 178.632 0.355 RESID 24 (A): CA 54.317 54.317 53.950 0.367 RESID 24 (A): CB 17.891 17.891 18.492 -0.601 RESID 24 (A): H 8.168 8.168 8.217 -0.049 RESID 25 (Q): N 115.599 115.599 116.518 -0.919 RESID 25 (Q): HA 4.004 4.004 4.027 -0.023 RESID 25 (Q): C 177.818 177.818 177.447 0.371 RESID 25 (Q): CA 57.454 57.454 58.145 -0.691 RESID 25 (Q): CB 28.455 28.455 28.768 -0.313 RESID 25 (Q): H 7.300 7.300 7.616 -0.316 RESID 26 (Q): N 116.989 116.989 116.569 0.420 RESID 26 (Q): HA 3.704 3.704 3.946 -0.242 RESID 26 (Q): C 175.979 175.979 175.886 0.093 RESID 26 (Q): CA 56.788 56.788 56.952 -0.164 RESID 26 (Q): CB 29.080 29.080 30.326 -1.246 RESID 26 (Q): H 7.401 7.401 7.199 0.202 RESID 27 (Y): N 114.712 114.712 118.175 -3.463 RESID 27 (Y): HA 5.078 5.078 4.948 0.130 RESID 27 (Y): C 172.931 172.931 173.632 -0.701 RESID 27 (Y): CA 55.167 55.167 54.460 0.707 RESID 27 (Y): CB 39.660 39.660 38.188 1.472 RESID 27 (Y): H 7.675 7.675 8.167 -0.492 RESID 28 (P): HA 4.362 4.362 4.401 -0.039 RESID 28 (P): C 179.333 179.333 177.913 1.420 RESID 28 (P): CA 64.394 64.394 63.986 0.408 RESID 28 (P): CB 31.254 31.254 32.363 -1.109 RESID 29 (G): N 110.091 110.091 113.249 -3.158 RESID 29 (G): C 173.218 173.218 174.561 -1.343 RESID 29 (G): CA 45.912 45.912 45.350 0.562 RESID 29 (G): H 8.826 8.826 8.730 0.096 RESID 30 (N): N 118.603 118.603 121.336 -2.733 RESID 30 (N): HA 4.999 4.999 4.969 0.030 RESID 30 (N): C 173.977 173.977 174.559 -0.582 RESID 30 (N): CA 51.185 51.185 51.984 -0.799 RESID 30 (N): CB 38.426 38.426 38.038 0.387 RESID 30 (N): H 7.293 7.293 7.773 -0.480 RESID 31 (Y): N 125.240 125.240 125.989 -0.749 RESID 31 (Y): HA 3.898 3.898 3.977 -0.079 RESID 31 (Y): C 177.343 177.343 176.767 0.576 RESID 31 (Y): CA 61.811 61.811 63.361 -1.550 RESID 31 (Y): CB 38.357 38.357 39.041 -0.684 RESID 31 (Y): H 8.509 8.509 7.820 0.689 RESID 32 (E): N 118.993 118.993 116.369 2.624 RESID 32 (E): HA 3.900 3.900 3.690 0.210 RESID 32 (E): C 179.549 179.549 178.447 1.102 RESID 32 (E): CA 60.112 60.112 59.468 0.644 RESID 32 (E): CB 29.168 29.168 28.032 1.136 RESID 32 (E): H 8.714 8.714 8.825 -0.111 RESID 33 (Q): N 117.037 117.037 118.524 -1.487 RESID 33 (Q): HA 3.733 3.733 3.954 -0.221 RESID 33 (Q): C 179.119 179.119 178.690 0.429 RESID 33 (Q): CA 57.702 57.702 58.305 -0.603 RESID 33 (Q): CB 27.626 27.626 27.514 0.112 RESID 33 (Q): H 7.536 7.536 8.289 -0.753 RESID 34 (Q): N 117.723 117.723 119.529 -1.806 RESID 34 (Q): HA 3.811 3.811 4.080 -0.269 RESID 34 (Q): C 177.634 177.634 178.599 -0.965 RESID 34 (Q): CA 60.165 60.165 59.411 0.754 RESID 34 (Q): CB 27.501 27.501 28.454 -0.953 RESID 34 (Q): H 7.968 7.968 8.269 -0.301 RESID 35 (Q): N 115.293 115.293 118.448 -3.155 RESID 35 (Q): HA 3.791 3.791 4.002 -0.211 RESID 35 (Q): C 178.757 178.757 178.476 0.281 RESID 35 (Q): CA 58.610 58.610 58.162 0.448 RESID 35 (Q): CB 28.205 28.205 28.253 -0.048 RESID 35 (Q): H 7.870 7.870 7.667 0.203 RESID 36 (I): N 120.769 120.769 120.809 -0.040 RESID 36 (I): HA 3.564 3.564 3.679 -0.115 RESID 36 (I): C 178.273 178.273 178.312 -0.039 RESID 36 (I): CA 65.236 65.236 65.189 0.047 RESID 36 (I): CB 38.373 38.373 37.704 0.669 RESID 36 (I): H 7.503 7.503 7.632 -0.129 RESID 37 (L): N 121.056 121.056 121.635 -0.579 RESID 37 (L): HA 4.309 4.309 4.186 0.123 RESID 37 (L): C 178.348 178.348 178.434 -0.086 RESID 37 (L): CA 57.734 57.734 57.997 -0.263 RESID 37 (L): CB 41.516 41.516 41.796 -0.280 RESID 37 (L): H 7.678 7.678 7.899 -0.221 RESID 38 (I): N 119.334 119.334 119.875 -0.541 RESID 38 (I): HA 3.341 3.341 3.670 -0.329 RESID 38 (I): C 177.371 177.371 177.942 -0.571 RESID 38 (I): CA 67.085 67.085 65.919 1.166 RESID 38 (I): CB 38.349 38.349 37.566 0.784 RESID 38 (I): H 8.702 8.702 8.096 0.606 RESID 39 (R): N 117.798 117.798 120.068 -2.270 RESID 39 (R): HA 4.215 4.215 4.168 0.047 RESID 39 (R): C 179.555 179.555 178.717 0.838 RESID 39 (R): CA 59.459 59.459 59.290 0.169 RESID 39 (R): CB 29.752 29.752 29.682 0.070 RESID 39 (R): H 7.739 7.739 8.371 -0.632 RESID 40 (Q): N 119.432 119.432 119.503 -0.071 RESID 40 (Q): HA 4.137 4.137 4.111 0.026 RESID 40 (Q): C 179.522 179.522 178.624 0.898 RESID 40 (Q): CA 59.260 59.260 59.094 0.166 RESID 40 (Q): CB 28.358 28.358 28.523 -0.165 RESID 40 (Q): H 7.811 7.811 7.878 -0.067 RESID 41 (L): N 121.592 121.592 119.809 1.783 RESID 41 (L): HA 3.687 3.687 3.853 -0.166 RESID 41 (L): C 178.974 178.974 179.411 -0.437 RESID 41 (L): CA 57.963 57.963 57.852 0.112 RESID 41 (L): CB 39.852 39.852 41.426 -1.574 RESID 41 (L): H 8.648 8.648 8.450 0.198 RESID 42 (Q): N 119.054 119.054 118.457 0.597 RESID 42 (Q): HA 4.544 4.544 4.242 0.302 RESID 42 (Q): C 180.176 180.176 179.039 1.137 RESID 42 (Q): CA 59.234 59.234 59.562 -0.327 RESID 42 (Q): CB 27.920 27.920 28.778 -0.858 RESID 42 (Q): H 8.641 8.641 8.836 -0.195 RESID 43 (E): N 121.517 121.517 119.822 1.695 RESID 43 (E): HA 4.236 4.236 4.122 0.114 RESID 43 (E): C 179.721 179.721 178.942 0.779 RESID 43 (E): CA 59.667 59.667 59.371 0.296 RESID 43 (E): CB 29.258 29.258 29.480 -0.222 RESID 43 (E): H 8.111 8.111 8.268 -0.157 RESID 44 (Q): N 119.240 119.240 118.889 0.351 RESID 44 (Q): HA 4.116 4.116 4.098 0.018 RESID 44 (Q): C 179.012 179.012 178.161 0.851 RESID 44 (Q): CA 59.149 59.149 58.781 0.368 RESID 44 (Q): CB 28.854 28.854 28.582 0.272 RESID 44 (Q): H 8.372 8.372 8.252 0.120 RESID 45 (H): N 121.705 121.705 119.758 1.947 RESID 45 (H): HA 4.280 4.280 4.377 -0.097 RESID 45 (H): C 176.395 176.395 177.172 -0.777 RESID 45 (H): CA 60.359 60.359 59.753 0.606 RESID 45 (H): CB 32.325 32.325 30.439 1.886 RESID 45 (H): H 9.472 9.472 8.240 1.232 RESID 46 (Y): N 119.039 119.039 120.818 -1.779 RESID 46 (Y): HA 3.849 3.849 4.164 -0.315 RESID 46 (Y): C 176.664 176.664 178.126 -1.462 RESID 46 (Y): CA 62.251 62.251 61.798 0.453 RESID 46 (Y): CB 37.672 37.672 38.184 -0.512 RESID 46 (Y): H 8.253 8.253 8.717 -0.464 RESID 47 (Q): N 116.407 116.407 117.755 -1.348 RESID 47 (Q): HA 3.784 3.784 3.837 -0.053 RESID 47 (Q): C 179.048 179.048 178.322 0.726 RESID 47 (Q): CA 58.949 58.949 59.431 -0.481 RESID 47 (Q): CB 28.181 28.181 28.192 -0.011 RESID 47 (Q): H 7.814 7.814 7.862 -0.048 RESID 48 (Q): N 119.803 119.803 119.670 0.133 RESID 48 (Q): HA 3.977 3.977 4.010 -0.033 RESID 48 (Q): C 177.741 177.741 178.174 -0.433 RESID 48 (Q): CA 58.314 58.314 58.564 -0.250 RESID 48 (Q): CB 28.328 28.328 28.349 -0.021 RESID 48 (Q): H 8.645 8.645 7.626 1.019 RESID 49 (Y): N 121.342 121.342 121.387 -0.045 RESID 49 (Y): HA 3.640 3.640 4.102 -0.462 RESID 49 (Y): C 176.021 176.021 177.590 -1.569 RESID 49 (Y): CA 62.109 62.109 61.612 0.497 RESID 49 (Y): CB 38.907 38.907 38.306 0.601 RESID 49 (Y): H 9.105 9.105 8.361 0.744 RESID 50 (M): N 115.522 115.522 118.346 -2.824 RESID 50 (M): HA 4.040 4.040 3.946 0.094 RESID 50 (M): C 179.841 179.841 177.883 1.958 RESID 50 (M): CA 56.623 56.623 58.277 -1.654 RESID 50 (M): CB 30.099 30.099 32.482 -2.383 RESID 50 (M): H 8.060 8.060 8.237 -0.177 RESID 51 (Q): N 118.942 118.942 119.023 -0.081 RESID 51 (Q): HA 4.065 4.065 3.930 0.135 RESID 51 (Q): C 178.707 178.707 178.232 0.475 RESID 51 (Q): CA 58.941 58.941 59.695 -0.754 RESID 51 (Q): CB 28.489 28.489 28.497 -0.008 RESID 51 (Q): H 7.830 7.830 8.059 -0.229 RESID 52 (Q): N 119.210 119.210 119.610 -0.400 RESID 52 (Q): HA 4.057 4.057 4.048 0.009 RESID 52 (Q): C 178.738 178.738 178.735 0.003 RESID 52 (Q): CA 58.749 58.749 58.724 0.026 RESID 52 (Q): CB 28.403 28.403 28.457 -0.054 RESID 52 (Q): H 8.187 8.187 8.061 0.126 RESID 53 (L): N 121.233 121.233 119.507 1.726 RESID 53 (L): HA 3.841 3.841 3.878 -0.037 RESID 53 (L): C 179.191 179.191 178.638 0.553 RESID 53 (L): CA 57.745 57.745 57.491 0.254 RESID 53 (L): CB 41.866 41.866 41.722 0.144 RESID 53 (L): H 8.441 8.441 7.586 0.855 RESID 54 (Y): N 118.505 118.505 120.233 -1.728 RESID 54 (Y): HA 4.318 4.318 4.140 0.178 RESID 54 (Y): C 177.535 177.535 177.473 0.062 RESID 54 (Y): CA 60.477 60.477 60.813 -0.336 RESID 54 (Y): CB 37.786 37.786 38.083 -0.297 RESID 54 (Y): H 7.819 7.819 8.008 -0.189 RESID 55 (Q): N 117.299 117.299 117.832 -0.533 RESID 55 (Q): HA 3.899 3.899 3.620 0.279 RESID 55 (Q): C 179.041 179.041 178.346 0.695 RESID 55 (Q): CA 58.709 58.709 58.666 0.042 RESID 55 (Q): CB 28.215 28.215 28.588 -0.373 RESID 55 (Q): H 7.735 7.735 7.670 0.065 RESID 56 (V): N 120.879 120.879 120.848 0.031 RESID 56 (V): HA 3.792 3.792 3.629 0.163 RESID 56 (V): C 178.262 178.262 177.805 0.457 RESID 56 (V): CA 65.942 65.942 66.031 -0.089 RESID 56 (V): CB 31.879 31.879 31.206 0.673 RESID 56 (V): H 8.014 8.014 7.692 0.322 RESID 57 (Q): N 120.513 120.513 119.907 0.606 RESID 57 (Q): HA 4.060 4.060 3.970 0.090 RESID 57 (Q): C 178.772 178.772 178.739 0.033 RESID 57 (Q): CA 58.616 58.616 59.502 -0.886 RESID 57 (Q): CB 27.985 27.985 28.657 -0.672 RESID 57 (Q): H 8.103 8.103 8.186 -0.083 RESID 58 (L): N 121.244 121.244 119.413 1.831 RESID 58 (L): HA 4.005 4.005 3.897 0.108 RESID 58 (L): C 179.134 179.134 178.547 0.587 RESID 58 (L): CA 57.506 57.506 57.340 0.166 RESID 58 (L): CB 41.803 41.803 41.245 0.558 RESID 58 (L): H 8.176 8.176 7.962 0.214 RESID 59 (A): N 121.608 121.608 122.157 -0.549 RESID 59 (A): HA 4.165 4.165 3.869 0.296 RESID 59 (A): C 180.497 180.497 179.828 0.669 RESID 59 (A): CA 54.582 54.582 55.232 -0.650 RESID 59 (A): CB 18.053 18.053 17.934 0.119 RESID 59 (A): H 7.833 7.833 7.934 -0.101 RESID 60 (Q): N 118.335 118.335 117.690 0.645 RESID 60 (Q): HA 4.148 4.148 3.944 0.204 RESID 60 (Q): C 178.334 178.334 178.950 -0.616 RESID 60 (Q): CA 57.977 57.977 58.825 -0.848 RESID 60 (Q): CB 28.435 28.435 28.636 -0.201 RESID 60 (Q): H 8.081 8.081 7.877 0.204 RESID 61 (Q): N 120.206 120.206 118.972 1.234 RESID 61 (Q): HA 4.162 4.162 3.965 0.197 RESID 61 (Q): C 178.002 178.002 178.501 -0.499 RESID 61 (Q): CA 57.905 57.905 59.033 -1.128 RESID 61 (Q): CB 28.579 28.579 28.482 0.097 RESID 61 (Q): H 8.111 8.111 8.392 -0.281 RESID 62 (Q): N 118.980 118.980 118.505 0.475 RESID 62 (Q): HA 4.129 4.129 4.063 0.066 RESID 62 (Q): C 177.624 177.624 178.173 -0.549 RESID 62 (Q): CA 57.636 57.636 58.537 -0.901 RESID 62 (Q): CB 28.636 28.636 27.889 0.747 RESID 62 (Q): H 8.203 8.203 8.569 -0.366 RESID 63 (A): N 122.712 122.712 121.721 0.991 RESID 63 (A): HA 4.206 4.206 4.166 0.040 RESID 63 (A): C 178.922 178.922 178.539 0.383 RESID 63 (A): CA 53.896 53.896 54.078 -0.182 RESID 63 (A): CB 18.459 18.459 18.049 0.410 RESID 63 (A): H 8.004 8.004 7.905 0.099 RESID 64 (A): N 120.813 120.813 121.100 -0.287 RESID 64 (A): HA 4.232 4.232 4.058 0.174 RESID 64 (A): C 178.732 178.732 179.100 -0.368 RESID 64 (A): CA 53.516 53.516 54.028 -0.512 RESID 64 (A): CB 18.630 18.630 19.167 -0.537 RESID 64 (A): H 7.837 7.837 7.564 0.273 RESID 65 (L): N 119.196 119.196 117.827 1.369 RESID 65 (L): HA 4.257 4.257 4.122 0.135 RESID 65 (L): C 178.038 178.038 177.312 0.726 RESID 65 (L): CA 55.822 55.822 55.536 0.286 RESID 65 (L): CB 42.264 42.264 42.478 -0.214 RESID 65 (L): H 7.765 7.765 7.750 0.015 RESID 66 (Q): N 119.365 119.365 115.219 4.146 RESID 66 (Q): HA 4.275 4.275 3.875 0.400 RESID 66 (Q): C 176.120 176.120 175.495 0.625 RESID 66 (Q): CA 56.067 56.067 56.504 -0.437 RESID 66 (Q): CB 29.132 29.132 26.008 3.124 RESID 66 (Q): H 7.967 7.967 7.864 0.103 RESID 67 (K): N 121.521 121.521 116.010 5.511 RESID 67 (K): HA 4.309 4.309 4.239 0.070 RESID 67 (K): C 176.437 176.437 176.122 0.315 RESID 67 (K): CA 56.389 56.389 56.583 -0.194 RESID 67 (K): CB 33.041 33.041 32.096 0.945 RESID 67 (K): H 8.053 8.053 8.366 -0.313 RESID 68 (Q): N 121.970 121.970 116.588 5.382 RESID 68 (Q): HA 4.339 4.339 4.430 -0.091 RESID 68 (Q): C 175.120 175.120 175.533 -0.413 RESID 68 (Q): CA 56.000 56.000 54.211 1.789 RESID 68 (Q): CB 29.498 29.498 27.968 1.530 RESID 68 (Q): H 8.314 8.314 7.670 0.644 N HA C CA CB H RESID 3 (Q): 2.718 0.091 -0.092 1.307 0.075 0.574 RESID 4 (K): -2.019 -0.051 -0.932 0.671 0.181 -0.200 RESID 5 (Q): -1.797 0.024 0.771 0.494 -0.112 -0.214 RESID 6 (Q): 1.368 0.084 0.415 0.696 0.660 -0.095 RESID 7 (I): 0.838 -0.082 -0.100 0.155 0.439 0.658 RESID 8 (M): -0.810 0.128 -1.010 0.896 0.803 1.156 RESID 9 (A): -3.077 0.058 1.583 0.250 0.095 -0.645 RESID 10 (A): -0.995 0.185 1.797 0.274 0.861 0.022 RESID 11 (L): 1.231 -0.131 -0.368 0.813 -1.356 0.582 RESID 12 (N): -0.876 0.211 1.588 -2.502 -1.460 0.360 RESID 13 (S): -0.964 0.087 -0.420 -0.130 -0.144 0.032 RESID 14 (Q): -0.941 0.133 0.621 -0.798 -0.526 -0.512 RESID 15 (T): 0.986 -0.671 0.379 1.359 -0.080 -0.160 RESID 16 (A): -2.263 0.206 1.383 0.749 0.597 -0.403 RESID 17 (V): -1.412 -0.026 1.350 1.928 0.277 -0.098 RESID 18 (Q): -0.679 -0.033 1.962 0.617 0.696 0.312 RESID 19 (F): 1.299 0.208 -0.030 -0.312 -2.896 0.624 RESID 20 (Q): -0.550 0.129 0.972 0.010 -0.520 0.380 RESID 21 (Q): 0.367 0.064 0.178 0.379 -0.380 0.538 RESID 22 (Y): -1.441 -0.119 0.814 1.635 0.202 0.105 RESID 23 (A): -1.173 0.124 0.727 0.688 0.195 0.672 RESID 24 (A): -0.795 -0.199 0.355 0.367 -0.601 -0.049 RESID 25 (Q): -0.919 -0.023 0.371 -0.691 -0.313 -0.316 RESID 26 (Q): 0.420 -0.242 0.093 -0.164 -1.246 0.202 RESID 27 (Y): -3.463 0.130 -0.701 0.707 1.472 -0.492 RESID 28 (P): ----- -0.039 1.420 0.408 -1.109 ----- RESID 29 (G): -3.158 ----- -1.343 0.562 ----- 0.096 RESID 30 (N): -2.733 0.030 -0.582 -0.799 0.387 -0.480 RESID 31 (Y): -0.749 -0.079 0.576 -1.550 -0.684 0.689 RESID 32 (E): 2.624 0.210 1.102 0.644 1.136 -0.111 RESID 33 (Q): -1.487 -0.221 0.429 -0.603 0.112 -0.753 RESID 34 (Q): -1.806 -0.269 -0.965 0.754 -0.953 -0.301 RESID 35 (Q): -3.155 -0.211 0.281 0.448 -0.048 0.203 RESID 36 (I): -0.040 -0.115 -0.039 0.047 0.669 -0.129 RESID 37 (L): -0.579 0.123 -0.086 -0.263 -0.280 -0.221 RESID 38 (I): -0.541 -0.329 -0.571 1.166 0.784 0.606 RESID 39 (R): -2.270 0.047 0.838 0.169 0.070 -0.632 RESID 40 (Q): -0.071 0.026 0.898 0.166 -0.165 -0.067 RESID 41 (L): 1.783 -0.166 -0.437 0.112 -1.574 0.198 RESID 42 (Q): 0.597 0.302 1.137 -0.327 -0.858 -0.195 RESID 43 (E): 1.695 0.114 0.779 0.296 -0.222 -0.157 RESID 44 (Q): 0.351 0.018 0.851 0.368 0.272 0.120 RESID 45 (H): 1.947 -0.097 -0.777 0.606 1.886 1.232 RESID 46 (Y): -1.779 -0.315 -1.462 0.453 -0.512 -0.464 RESID 47 (Q): -1.348 -0.053 0.726 -0.481 -0.011 -0.048 RESID 48 (Q): 0.133 -0.033 -0.433 -0.250 -0.021 1.019 RESID 49 (Y): -0.045 -0.462 -1.569 0.497 0.601 0.744 RESID 50 (M): -2.824 0.094 1.958 -1.654 -2.383 -0.177 RESID 51 (Q): -0.081 0.135 0.475 -0.754 -0.008 -0.229 RESID 52 (Q): -0.400 0.009 0.003 0.026 -0.054 0.126 RESID 53 (L): 1.726 -0.037 0.553 0.254 0.144 0.855 RESID 54 (Y): -1.728 0.178 0.062 -0.336 -0.297 -0.189 RESID 55 (Q): -0.533 0.279 0.695 0.042 -0.373 0.065 RESID 56 (V): 0.031 0.163 0.457 -0.089 0.673 0.322 RESID 57 (Q): 0.606 0.090 0.033 -0.886 -0.672 -0.083 RESID 58 (L): 1.831 0.108 0.587 0.166 0.558 0.214 RESID 59 (A): -0.549 0.296 0.669 -0.650 0.119 -0.101 RESID 60 (Q): 0.645 0.204 -0.616 -0.848 -0.201 0.204 RESID 61 (Q): 1.234 0.197 -0.499 -1.128 0.097 -0.281 RESID 62 (Q): 0.475 0.066 -0.549 -0.901 0.747 -0.366 RESID 63 (A): 0.991 0.040 0.383 -0.182 0.410 0.099 RESID 64 (A): -0.287 0.174 -0.368 -0.512 -0.537 0.273 RESID 65 (L): 1.369 0.135 0.726 0.286 -0.214 0.015 RESID 66 (Q): 4.146 0.400 0.625 -0.437 3.124 0.103 RESID 67 (K): 5.511 0.070 0.315 -0.194 0.945 -0.313 RESID 68 (Q): 5.382 -0.091 -0.413 1.789 1.530 0.644 DATA CS_STAT_INFO N RMS: 1.847 ppm Count: 65 Average Difference: 0.124 +/- 1.857 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 68 Average Difference: -0.031 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 67 Average Difference: -0.266 +/- 0.810 ppm DATA CS_STAT_INFO CA RMS: 0.790 ppm Count: 67 Average Difference: -0.085 +/- 0.792 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 66 Average Difference: -0.005 +/- 0.915 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 65 Average Difference: -0.086 +/- 0.441 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.606 -0.159 RESID 2 (Q): C 176.144 176.144 174.803 1.341 RESID 2 (Q): CA 56.209 56.209 55.647 0.562 RESID 2 (Q): CB 29.459 29.459 29.697 -0.238 RESID 3 (Q): N 122.052 122.052 121.045 1.007 RESID 3 (Q): HA 4.323 4.323 4.583 -0.260 RESID 3 (Q): C 176.988 176.988 175.802 1.186 RESID 3 (Q): CA 57.403 57.403 55.239 2.164 RESID 3 (Q): CB 29.239 29.239 29.270 -0.031 RESID 3 (Q): H 8.780 8.780 7.985 0.795 RESID 4 (K): N 121.855 121.855 126.576 -4.721 RESID 4 (K): HA 4.004 4.004 4.184 -0.180 RESID 4 (K): C 177.638 177.638 177.987 -0.349 RESID 4 (K): CA 60.239 60.239 58.484 1.755 RESID 4 (K): CB 32.699 32.699 31.911 0.788 RESID 4 (K): H 8.528 8.528 8.947 -0.419 RESID 5 (Q): N 116.397 116.397 118.677 -2.280 RESID 5 (Q): HA 3.941 3.941 4.016 -0.075 RESID 5 (Q): C 178.761 178.761 178.573 0.188 RESID 5 (Q): CA 59.349 59.349 58.497 0.852 RESID 5 (Q): CB 27.950 27.950 28.500 -0.550 RESID 5 (Q): H 8.223 8.223 8.484 -0.261 RESID 6 (Q): N 119.262 119.262 118.962 0.300 RESID 6 (Q): HA 4.128 4.128 4.116 0.012 RESID 6 (Q): C 179.018 179.018 178.635 0.383 RESID 6 (Q): CA 59.089 59.089 58.943 0.146 RESID 6 (Q): CB 28.710 28.710 28.446 0.264 RESID 6 (Q): H 7.848 7.848 7.921 -0.073 RESID 7 (I): N 121.296 121.296 120.568 0.728 RESID 7 (I): HA 3.583 3.583 3.882 -0.299 RESID 7 (I): C 177.833 177.833 178.028 -0.195 RESID 7 (I): CA 65.129 65.129 64.567 0.562 RESID 7 (I): CB 38.206 38.206 37.977 0.229 RESID 7 (I): H 8.095 8.095 7.340 0.755 RESID 8 (M): N 117.603 117.603 119.322 -1.719 RESID 8 (M): HA 3.985 3.985 4.158 -0.173 RESID 8 (M): C 177.355 177.355 178.464 -1.109 RESID 8 (M): CA 59.932 59.932 59.431 0.501 RESID 8 (M): CB 32.721 32.721 32.349 0.372 RESID 8 (M): H 8.672 8.672 8.132 0.540 RESID 9 (A): N 118.774 118.774 121.303 -2.529 RESID 9 (A): HA 4.046 4.046 4.059 -0.013 RESID 9 (A): C 180.546 180.546 179.203 1.343 RESID 9 (A): CA 55.385 55.385 54.998 0.387 RESID 9 (A): CB 17.898 17.898 17.931 -0.033 RESID 9 (A): H 7.795 7.795 8.177 -0.382 RESID 10 (A): N 120.854 120.854 121.795 -0.941 RESID 10 (A): HA 4.205 4.205 4.068 0.137 RESID 10 (A): C 181.200 181.200 179.656 1.544 RESID 10 (A): CA 55.012 55.012 54.774 0.238 RESID 10 (A): CB 19.261 19.261 18.297 0.964 RESID 10 (A): H 7.438 7.438 7.394 0.044 RESID 11 (L): N 120.775 120.775 118.300 2.475 RESID 11 (L): HA 3.748 3.748 3.967 -0.219 RESID 11 (L): C 179.041 179.041 179.043 -0.002 RESID 11 (L): CA 58.346 58.346 57.263 1.083 RESID 11 (L): CB 39.977 39.977 41.223 -1.246 RESID 11 (L): H 8.757 8.757 7.936 0.821 RESID 12 (N): N 116.313 116.313 116.959 -0.646 RESID 12 (N): HA 4.564 4.564 4.623 -0.059 RESID 12 (N): C 178.900 178.900 177.488 1.412 RESID 12 (N): CA 54.065 54.065 56.141 -2.075 RESID 12 (N): CB 36.993 36.993 38.579 -1.586 RESID 12 (N): H 8.850 8.850 8.189 0.661 RESID 13 (S): N 114.747 114.747 115.025 -0.278 RESID 13 (S): HA 4.370 4.370 4.216 0.154 RESID 13 (S): C 176.515 176.515 175.883 0.632 RESID 13 (S): CA 61.141 61.141 60.489 0.652 RESID 13 (S): CB 63.044 63.044 63.114 -0.070 RESID 13 (S): H 7.672 7.672 7.538 0.134 RESID 14 (Q): N 119.954 119.954 118.285 1.669 RESID 14 (Q): HA 4.218 4.218 4.151 0.067 RESID 14 (Q): C 178.208 178.208 177.371 0.837 RESID 14 (Q): CA 57.749 57.749 58.187 -0.438 RESID 14 (Q): CB 28.700 28.700 29.361 -0.661 RESID 14 (Q): H 7.573 7.573 7.394 0.179 RESID 15 (T): N 107.493 107.493 107.785 -0.292 RESID 15 (T): HA 3.899 3.899 4.316 -0.417 RESID 15 (T): C 174.683 174.683 175.058 -0.375 RESID 15 (T): CA 61.551 61.551 60.612 0.939 RESID 15 (T): CB 69.226 69.226 69.422 -0.196 RESID 15 (T): H 7.741 7.741 7.574 0.167 RESID 16 (A): N 124.034 124.034 126.410 -2.376 RESID 16 (A): HA 4.135 4.135 4.100 0.035 RESID 16 (A): C 179.899 179.899 178.415 1.484 RESID 16 (A): CA 56.207 56.207 55.542 0.665 RESID 16 (A): CB 18.724 18.724 18.140 0.584 RESID 16 (A): H 6.873 6.873 7.549 -0.676 RESID 17 (V): N 117.150 117.150 118.377 -1.227 RESID 17 (V): HA 3.714 3.714 3.807 -0.093 RESID 17 (V): C 178.537 178.537 177.290 1.247 RESID 17 (V): CA 66.508 66.508 64.849 1.659 RESID 17 (V): CB 31.693 31.693 31.056 0.637 RESID 17 (V): H 8.162 8.162 8.284 -0.122 RESID 18 (Q): N 119.489 119.489 120.389 -0.900 RESID 18 (Q): HA 4.057 4.057 4.034 0.023 RESID 18 (Q): C 180.429 180.429 178.591 1.838 RESID 18 (Q): CA 59.699 59.699 59.188 0.511 RESID 18 (Q): CB 29.186 29.186 28.370 0.816 RESID 18 (Q): H 8.451 8.451 8.165 0.286 RESID 19 (F): N 117.940 117.940 117.729 0.211 RESID 19 (F): HA 4.830 4.830 4.622 0.208 RESID 19 (F): C 177.858 177.858 177.980 -0.122 RESID 19 (F): CA 57.029 57.029 57.909 -0.880 RESID 19 (F): CB 35.905 35.905 38.597 -2.692 RESID 19 (F): H 8.924 8.924 8.371 0.553 RESID 20 (Q): N 120.297 120.297 121.254 -0.957 RESID 20 (Q): HA 4.106 4.106 3.975 0.131 RESID 20 (Q): C 178.986 178.986 178.221 0.765 RESID 20 (Q): CA 59.563 59.563 59.833 -0.270 RESID 20 (Q): CB 27.895 27.895 28.632 -0.737 RESID 20 (Q): H 8.264 8.264 8.355 -0.091 RESID 21 (Q): N 118.595 118.595 117.053 1.542 RESID 21 (Q): HA 4.082 4.082 4.131 -0.049 RESID 21 (Q): C 178.806 178.806 178.555 0.251 RESID 21 (Q): CA 59.170 59.170 58.171 0.999 RESID 21 (Q): CB 28.196 28.196 28.439 -0.243 RESID 21 (Q): H 8.527 8.527 7.875 0.652 RESID 22 (Y): N 119.594 119.594 121.489 -1.895 RESID 22 (Y): HA 4.247 4.247 4.179 0.068 RESID 22 (Y): C 177.789 177.789 176.594 1.195 RESID 22 (Y): CA 61.712 61.712 60.785 0.927 RESID 22 (Y): CB 38.724 38.724 38.455 0.269 RESID 22 (Y): H 7.843 7.843 7.611 0.232 RESID 23 (A): N 120.663 120.663 121.370 -0.707 RESID 23 (A): HA 3.857 3.857 3.766 0.091 RESID 23 (A): C 179.319 179.319 178.609 0.710 RESID 23 (A): CA 55.589 55.589 54.685 0.904 RESID 23 (A): CB 18.482 18.482 18.271 0.211 RESID 23 (A): H 8.612 8.612 8.570 0.042 RESID 24 (A): N 119.002 119.002 119.632 -0.630 RESID 24 (A): HA 3.938 3.938 4.132 -0.194 RESID 24 (A): C 178.987 178.987 178.861 0.126 RESID 24 (A): CA 54.317 54.317 54.285 0.032 RESID 24 (A): CB 17.891 17.891 18.586 -0.695 RESID 24 (A): H 8.168 8.168 7.905 0.263 RESID 25 (Q): N 115.599 115.599 116.080 -0.481 RESID 25 (Q): HA 4.004 4.004 4.090 -0.086 RESID 25 (Q): C 177.818 177.818 177.369 0.449 RESID 25 (Q): CA 57.454 57.454 57.612 -0.158 RESID 25 (Q): CB 28.455 28.455 28.780 -0.325 RESID 25 (Q): H 7.300 7.300 7.468 -0.168 RESID 26 (Q): N 116.989 116.989 116.768 0.221 RESID 26 (Q): HA 3.704 3.704 4.007 -0.303 RESID 26 (Q): C 175.979 175.979 175.864 0.115 RESID 26 (Q): CA 56.788 56.788 56.603 0.185 RESID 26 (Q): CB 29.080 29.080 30.719 -1.639 RESID 26 (Q): H 7.401 7.401 7.257 0.144 RESID 27 (Y): N 114.712 114.712 118.960 -4.248 RESID 27 (Y): HA 5.078 5.078 4.920 0.158 RESID 27 (Y): C 172.931 172.931 173.771 -0.840 RESID 27 (Y): CA 55.167 55.167 54.511 0.656 RESID 27 (Y): CB 39.660 39.660 38.461 1.199 RESID 27 (Y): H 7.675 7.675 8.219 -0.543 RESID 28 (P): HA 4.362 4.362 4.558 -0.196 RESID 28 (P): C 179.333 179.333 177.988 1.345 RESID 28 (P): CA 64.394 64.394 63.913 0.481 RESID 28 (P): CB 31.254 31.254 32.311 -1.057 RESID 29 (G): N 110.091 110.091 111.783 -1.692 RESID 29 (G): C 173.218 173.218 174.656 -1.438 RESID 29 (G): CA 45.912 45.912 45.560 0.352 RESID 29 (G): H 8.826 8.826 8.886 -0.060 RESID 30 (N): N 118.603 118.603 122.046 -3.443 RESID 30 (N): HA 4.999 4.999 5.089 -0.090 RESID 30 (N): C 173.977 173.977 174.808 -0.831 RESID 30 (N): CA 51.185 51.185 51.507 -0.322 RESID 30 (N): CB 38.426 38.426 37.850 0.576 RESID 30 (N): H 7.293 7.293 7.702 -0.409 RESID 31 (Y): N 125.240 125.240 126.517 -1.277 RESID 31 (Y): HA 3.898 3.898 4.103 -0.205 RESID 31 (Y): C 177.343 177.343 176.503 0.840 RESID 31 (Y): CA 61.811 61.811 62.355 -0.544 RESID 31 (Y): CB 38.357 38.357 38.820 -0.463 RESID 31 (Y): H 8.509 8.509 7.924 0.585 RESID 32 (E): N 118.993 118.993 116.500 2.493 RESID 32 (E): HA 3.900 3.900 3.624 0.276 RESID 32 (E): C 179.549 179.549 178.504 1.045 RESID 32 (E): CA 60.112 60.112 59.419 0.693 RESID 32 (E): CB 29.168 29.168 27.992 1.176 RESID 32 (E): H 8.714 8.714 8.717 -0.003 RESID 33 (Q): N 117.037 117.037 118.445 -1.408 RESID 33 (Q): HA 3.733 3.733 3.914 -0.181 RESID 33 (Q): C 179.119 179.119 178.627 0.492 RESID 33 (Q): CA 57.702 57.702 58.212 -0.510 RESID 33 (Q): CB 27.626 27.626 27.491 0.135 RESID 33 (Q): H 7.536 7.536 8.218 -0.682 RESID 34 (Q): N 117.723 117.723 119.575 -1.852 RESID 34 (Q): HA 3.811 3.811 4.128 -0.317 RESID 34 (Q): C 177.634 177.634 178.636 -1.002 RESID 34 (Q): CA 60.165 60.165 59.526 0.638 RESID 34 (Q): CB 27.501 27.501 28.520 -1.019 RESID 34 (Q): H 7.968 7.968 8.530 -0.562 RESID 35 (Q): N 115.293 115.293 118.447 -3.154 RESID 35 (Q): HA 3.791 3.791 4.096 -0.305 RESID 35 (Q): C 178.757 178.757 178.573 0.184 RESID 35 (Q): CA 58.610 58.610 58.129 0.481 RESID 35 (Q): CB 28.205 28.205 28.268 -0.063 RESID 35 (Q): H 7.870 7.870 7.569 0.300 RESID 36 (I): N 120.769 120.769 121.065 -0.296 RESID 36 (I): HA 3.564 3.564 3.647 -0.083 RESID 36 (I): C 178.273 178.273 178.120 0.153 RESID 36 (I): CA 65.236 65.236 65.195 0.041 RESID 36 (I): CB 38.373 38.373 37.658 0.715 RESID 36 (I): H 7.503 7.503 7.633 -0.130 RESID 37 (L): N 121.056 121.056 121.511 -0.455 RESID 37 (L): HA 4.309 4.309 4.124 0.185 RESID 37 (L): C 178.348 178.348 178.385 -0.037 RESID 37 (L): CA 57.734 57.734 58.161 -0.427 RESID 37 (L): CB 41.516 41.516 41.944 -0.428 RESID 37 (L): H 7.678 7.678 7.877 -0.199 RESID 38 (I): N 119.334 119.334 119.642 -0.308 RESID 38 (I): HA 3.341 3.341 3.549 -0.208 RESID 38 (I): C 177.371 177.371 177.949 -0.578 RESID 38 (I): CA 67.085 67.085 65.890 1.195 RESID 38 (I): CB 38.349 38.349 37.712 0.637 RESID 38 (I): H 8.702 8.702 8.043 0.659 RESID 39 (R): N 117.798 117.798 119.469 -1.671 RESID 39 (R): HA 4.215 4.215 3.892 0.323 RESID 39 (R): C 179.555 179.555 178.356 1.199 RESID 39 (R): CA 59.459 59.459 59.561 -0.102 RESID 39 (R): CB 29.752 29.752 29.716 0.036 RESID 39 (R): H 7.739 7.739 8.135 -0.396 RESID 40 (Q): N 119.432 119.432 119.447 -0.015 RESID 40 (Q): HA 4.137 4.137 4.061 0.076 RESID 40 (Q): C 179.522 179.522 178.284 1.238 RESID 40 (Q): CA 59.260 59.260 58.866 0.394 RESID 40 (Q): CB 28.358 28.358 28.615 -0.257 RESID 40 (Q): H 7.811 7.811 7.475 0.336 RESID 41 (L): N 121.592 121.592 120.044 1.548 RESID 41 (L): HA 3.687 3.687 4.011 -0.324 RESID 41 (L): C 178.974 178.974 179.521 -0.547 RESID 41 (L): CA 57.963 57.963 57.519 0.444 RESID 41 (L): CB 39.852 39.852 41.187 -1.335 RESID 41 (L): H 8.648 8.648 8.189 0.459 RESID 42 (Q): N 119.054 119.054 117.326 1.728 RESID 42 (Q): HA 4.544 4.544 4.165 0.379 RESID 42 (Q): C 180.176 180.176 178.601 1.575 RESID 42 (Q): CA 59.234 59.234 59.157 0.077 RESID 42 (Q): CB 27.920 27.920 28.572 -0.652 RESID 42 (Q): H 8.641 8.641 8.169 0.472 RESID 43 (E): N 121.517 121.517 120.768 0.749 RESID 43 (E): HA 4.236 4.236 4.074 0.162 RESID 43 (E): C 179.721 179.721 179.054 0.667 RESID 43 (E): CA 59.667 59.667 59.464 0.203 RESID 43 (E): CB 29.258 29.258 29.530 -0.272 RESID 43 (E): H 8.111 8.111 7.734 0.377 RESID 44 (Q): N 119.240 119.240 118.162 1.078 RESID 44 (Q): HA 4.116 4.116 4.329 -0.213 RESID 44 (Q): C 179.012 179.012 178.369 0.643 RESID 44 (Q): CA 59.149 59.149 58.534 0.615 RESID 44 (Q): CB 28.854 28.854 29.061 -0.207 RESID 44 (Q): H 8.372 8.372 8.090 0.282 RESID 45 (H): N 121.705 121.705 120.280 1.425 RESID 45 (H): HA 4.280 4.280 4.350 -0.070 RESID 45 (H): C 176.395 176.395 177.194 -0.799 RESID 45 (H): CA 60.359 60.359 59.650 0.709 RESID 45 (H): CB 32.325 32.325 30.332 1.993 RESID 45 (H): H 9.472 9.472 8.493 0.979 RESID 46 (Y): N 119.039 119.039 120.265 -1.226 RESID 46 (Y): HA 3.849 3.849 4.336 -0.487 RESID 46 (Y): C 176.664 176.664 177.890 -1.226 RESID 46 (Y): CA 62.251 62.251 62.579 -0.328 RESID 46 (Y): CB 37.672 37.672 38.489 -0.817 RESID 46 (Y): H 8.253 8.253 8.278 -0.025 RESID 47 (Q): N 116.407 116.407 117.814 -1.407 RESID 47 (Q): HA 3.784 3.784 4.022 -0.238 RESID 47 (Q): C 179.048 179.048 178.527 0.521 RESID 47 (Q): CA 58.949 58.949 58.982 -0.033 RESID 47 (Q): CB 28.181 28.181 28.416 -0.235 RESID 47 (Q): H 7.814 7.814 7.878 -0.064 RESID 48 (Q): N 119.803 119.803 120.374 -0.571 RESID 48 (Q): HA 3.977 3.977 4.103 -0.126 RESID 48 (Q): C 177.741 177.741 178.391 -0.650 RESID 48 (Q): CA 58.314 58.314 58.769 -0.455 RESID 48 (Q): CB 28.328 28.328 28.347 -0.019 RESID 48 (Q): H 8.645 8.645 7.871 0.774 RESID 49 (Y): N 121.342 121.342 121.999 -0.657 RESID 49 (Y): HA 3.640 3.640 4.198 -0.558 RESID 49 (Y): C 176.021 176.021 177.523 -1.502 RESID 49 (Y): CA 62.109 62.109 60.744 1.365 RESID 49 (Y): CB 38.907 38.907 38.277 0.630 RESID 49 (Y): H 9.105 9.105 8.578 0.527 RESID 50 (M): N 115.522 115.522 118.756 -3.234 RESID 50 (M): HA 4.040 4.040 3.701 0.339 RESID 50 (M): C 179.841 179.841 177.999 1.842 RESID 50 (M): CA 56.623 56.623 58.507 -1.884 RESID 50 (M): CB 30.099 30.099 32.323 -2.224 RESID 50 (M): H 8.060 8.060 8.228 -0.168 RESID 51 (Q): N 118.942 118.942 118.383 0.559 RESID 51 (Q): HA 4.065 4.065 3.909 0.156 RESID 51 (Q): C 178.707 178.707 178.268 0.439 RESID 51 (Q): CA 58.941 58.941 59.258 -0.317 RESID 51 (Q): CB 28.489 28.489 28.582 -0.093 RESID 51 (Q): H 7.830 7.830 8.091 -0.261 RESID 52 (Q): N 119.210 119.210 119.864 -0.654 RESID 52 (Q): HA 4.057 4.057 4.047 0.010 RESID 52 (Q): C 178.738 178.738 178.519 0.219 RESID 52 (Q): CA 58.749 58.749 58.908 -0.159 RESID 52 (Q): CB 28.403 28.403 28.630 -0.227 RESID 52 (Q): H 8.187 8.187 7.836 0.351 RESID 53 (L): N 121.233 121.233 119.716 1.517 RESID 53 (L): HA 3.841 3.841 3.839 0.002 RESID 53 (L): C 179.191 179.191 178.707 0.484 RESID 53 (L): CA 57.745 57.745 57.423 0.322 RESID 53 (L): CB 41.866 41.866 41.479 0.387 RESID 53 (L): H 8.441 8.441 7.969 0.472 RESID 54 (Y): N 118.505 118.505 119.842 -1.337 RESID 54 (Y): HA 4.318 4.318 4.023 0.295 RESID 54 (Y): C 177.535 177.535 177.066 0.469 RESID 54 (Y): CA 60.477 60.477 61.975 -1.498 RESID 54 (Y): CB 37.786 37.786 37.891 -0.105 RESID 54 (Y): H 7.819 7.819 7.962 -0.143 RESID 55 (Q): N 117.299 117.299 117.877 -0.578 RESID 55 (Q): HA 3.899 3.899 3.538 0.361 RESID 55 (Q): C 179.041 179.041 178.131 0.910 RESID 55 (Q): CA 58.709 58.709 58.513 0.196 RESID 55 (Q): CB 28.215 28.215 28.401 -0.186 RESID 55 (Q): H 7.735 7.735 7.501 0.234 RESID 56 (V): N 120.879 120.879 121.148 -0.269 RESID 56 (V): HA 3.792 3.792 3.580 0.212 RESID 56 (V): C 178.262 178.262 178.041 0.221 RESID 56 (V): CA 65.942 65.942 66.432 -0.490 RESID 56 (V): CB 31.879 31.879 31.116 0.763 RESID 56 (V): H 8.014 8.014 8.134 -0.120 RESID 57 (Q): N 120.513 120.513 119.168 1.345 RESID 57 (Q): HA 4.060 4.060 3.945 0.115 RESID 57 (Q): C 178.772 178.772 178.876 -0.104 RESID 57 (Q): CA 58.616 58.616 59.256 -0.640 RESID 57 (Q): CB 27.985 27.985 28.460 -0.475 RESID 57 (Q): H 8.103 8.103 8.134 -0.031 RESID 58 (L): N 121.244 121.244 118.919 2.325 RESID 58 (L): HA 4.005 4.005 4.041 -0.036 RESID 58 (L): C 179.134 179.134 178.893 0.241 RESID 58 (L): CA 57.506 57.506 57.179 0.327 RESID 58 (L): CB 41.803 41.803 41.352 0.451 RESID 58 (L): H 8.176 8.176 7.738 0.438 RESID 59 (A): N 121.608 121.608 121.713 -0.105 RESID 59 (A): HA 4.165 4.165 3.929 0.236 RESID 59 (A): C 180.497 180.497 179.838 0.659 RESID 59 (A): CA 54.582 54.582 55.008 -0.426 RESID 59 (A): CB 18.053 18.053 18.073 -0.020 RESID 59 (A): H 7.833 7.833 7.769 0.064 RESID 60 (Q): N 118.335 118.335 117.476 0.859 RESID 60 (Q): HA 4.148 4.148 3.986 0.162 RESID 60 (Q): C 178.334 178.334 178.778 -0.444 RESID 60 (Q): CA 57.977 57.977 58.541 -0.564 RESID 60 (Q): CB 28.435 28.435 28.755 -0.320 RESID 60 (Q): H 8.081 8.081 7.831 0.250 RESID 61 (Q): N 120.206 120.206 119.114 1.092 RESID 61 (Q): HA 4.162 4.162 3.987 0.175 RESID 61 (Q): C 178.002 178.002 178.420 -0.418 RESID 61 (Q): CA 57.905 57.905 58.897 -0.992 RESID 61 (Q): CB 28.579 28.579 28.804 -0.225 RESID 61 (Q): H 8.111 8.111 8.161 -0.050 RESID 62 (Q): N 118.980 118.980 118.386 0.594 RESID 62 (Q): HA 4.129 4.129 4.115 0.014 RESID 62 (Q): C 177.624 177.624 177.925 -0.301 RESID 62 (Q): CA 57.636 57.636 58.458 -0.822 RESID 62 (Q): CB 28.636 28.636 28.154 0.482 RESID 62 (Q): H 8.203 8.203 8.232 -0.029 RESID 63 (A): N 122.712 122.712 121.860 0.852 RESID 63 (A): HA 4.206 4.206 4.238 -0.032 RESID 63 (A): C 178.922 178.922 178.101 0.821 RESID 63 (A): CA 53.896 53.896 53.852 0.044 RESID 63 (A): CB 18.459 18.459 18.179 0.280 RESID 63 (A): H 8.004 8.004 7.781 0.223 RESID 64 (A): N 120.813 120.813 120.690 0.123 RESID 64 (A): HA 4.232 4.232 4.197 0.035 RESID 64 (A): C 178.732 178.732 178.715 0.017 RESID 64 (A): CA 53.516 53.516 53.325 0.191 RESID 64 (A): CB 18.630 18.630 19.563 -0.933 RESID 64 (A): H 7.837 7.837 7.459 0.378 RESID 65 (L): N 119.196 119.196 119.103 0.093 RESID 65 (L): HA 4.257 4.257 4.080 0.177 RESID 65 (L): C 178.038 178.038 177.487 0.551 RESID 65 (L): CA 55.822 55.822 56.233 -0.411 RESID 65 (L): CB 42.264 42.264 42.617 -0.353 RESID 65 (L): H 7.765 7.765 7.668 0.097 RESID 66 (Q): N 119.365 119.365 114.590 4.775 RESID 66 (Q): HA 4.275 4.275 3.875 0.400 RESID 66 (Q): C 176.120 176.120 175.076 1.044 RESID 66 (Q): CA 56.067 56.067 56.517 -0.449 RESID 66 (Q): CB 29.132 29.132 26.558 2.574 RESID 66 (Q): H 7.967 7.967 8.077 -0.110 RESID 67 (K): N 121.521 121.521 114.921 6.600 RESID 67 (K): HA 4.309 4.309 3.851 0.458 RESID 67 (K): C 176.437 176.437 176.094 0.343 RESID 67 (K): CA 56.389 56.389 57.343 -0.953 RESID 67 (K): CB 33.041 33.041 31.309 1.732 RESID 67 (K): H 8.053 8.053 8.398 -0.345 RESID 68 (Q): N 121.970 121.970 118.093 3.877 RESID 68 (Q): HA 4.339 4.339 4.223 0.116 RESID 68 (Q): C 175.120 175.120 175.027 0.093 RESID 68 (Q): CA 56.000 56.000 55.844 0.156 RESID 68 (Q): CB 29.498 29.498 26.584 2.914 RESID 68 (Q): H 8.314 8.314 7.891 0.423 N HA C CA CB H RESID 3 (Q): 1.007 -0.260 1.186 2.164 -0.031 0.795 RESID 4 (K): -4.721 -0.180 -0.349 1.755 0.788 -0.419 RESID 5 (Q): -2.280 -0.075 0.188 0.852 -0.550 -0.261 RESID 6 (Q): 0.300 0.012 0.383 0.146 0.264 -0.073 RESID 7 (I): 0.728 -0.299 -0.195 0.562 0.229 0.755 RESID 8 (M): -1.719 -0.173 -1.109 0.501 0.372 0.540 RESID 9 (A): -2.529 -0.013 1.343 0.387 -0.033 -0.382 RESID 10 (A): -0.941 0.137 1.544 0.238 0.964 0.044 RESID 11 (L): 2.475 -0.219 -0.002 1.083 -1.246 0.821 RESID 12 (N): -0.646 -0.059 1.412 -2.075 -1.586 0.661 RESID 13 (S): -0.278 0.154 0.632 0.652 -0.070 0.134 RESID 14 (Q): 1.669 0.067 0.837 -0.438 -0.661 0.179 RESID 15 (T): -0.292 -0.417 -0.375 0.939 -0.196 0.167 RESID 16 (A): -2.376 0.035 1.484 0.665 0.584 -0.676 RESID 17 (V): -1.227 -0.093 1.247 1.659 0.637 -0.122 RESID 18 (Q): -0.900 0.023 1.838 0.511 0.816 0.286 RESID 19 (F): 0.211 0.208 -0.122 -0.880 -2.692 0.553 RESID 20 (Q): -0.957 0.131 0.765 -0.270 -0.737 -0.091 RESID 21 (Q): 1.542 -0.049 0.251 0.999 -0.243 0.652 RESID 22 (Y): -1.895 0.068 1.195 0.927 0.269 0.232 RESID 23 (A): -0.707 0.091 0.710 0.904 0.211 0.042 RESID 24 (A): -0.630 -0.194 0.126 0.032 -0.695 0.263 RESID 25 (Q): -0.481 -0.086 0.449 -0.158 -0.325 -0.168 RESID 26 (Q): 0.221 -0.303 0.115 0.185 -1.639 0.144 RESID 27 (Y): -4.248 0.158 -0.840 0.656 1.199 -0.543 RESID 28 (P): ----- -0.196 1.345 0.481 -1.057 ----- RESID 29 (G): -1.692 ----- -1.438 0.352 ----- -0.060 RESID 30 (N): -3.443 -0.090 -0.831 -0.322 0.576 -0.409 RESID 31 (Y): -1.277 -0.205 0.840 -0.544 -0.463 0.585 RESID 32 (E): 2.493 0.276 1.045 0.693 1.176 -0.003 RESID 33 (Q): -1.408 -0.181 0.492 -0.510 0.135 -0.682 RESID 34 (Q): -1.852 -0.317 -1.002 0.638 -1.019 -0.562 RESID 35 (Q): -3.154 -0.305 0.184 0.481 -0.063 0.300 RESID 36 (I): -0.296 -0.083 0.153 0.041 0.715 -0.130 RESID 37 (L): -0.455 0.185 -0.037 -0.427 -0.428 -0.199 RESID 38 (I): -0.308 -0.208 -0.578 1.195 0.637 0.659 RESID 39 (R): -1.671 0.323 1.199 -0.102 0.036 -0.396 RESID 40 (Q): -0.015 0.076 1.238 0.394 -0.257 0.336 RESID 41 (L): 1.548 -0.324 -0.547 0.444 -1.335 0.459 RESID 42 (Q): 1.728 0.379 1.575 0.077 -0.652 0.472 RESID 43 (E): 0.749 0.162 0.667 0.203 -0.272 0.377 RESID 44 (Q): 1.078 -0.213 0.643 0.615 -0.207 0.282 RESID 45 (H): 1.425 -0.070 -0.799 0.709 1.993 0.979 RESID 46 (Y): -1.226 -0.487 -1.226 -0.328 -0.817 -0.025 RESID 47 (Q): -1.407 -0.238 0.521 -0.033 -0.235 -0.064 RESID 48 (Q): -0.571 -0.126 -0.650 -0.455 -0.019 0.774 RESID 49 (Y): -0.657 -0.558 -1.502 1.365 0.630 0.527 RESID 50 (M): -3.234 0.339 1.842 -1.884 -2.224 -0.168 RESID 51 (Q): 0.559 0.156 0.439 -0.317 -0.093 -0.261 RESID 52 (Q): -0.654 0.010 0.219 -0.159 -0.227 0.351 RESID 53 (L): 1.517 0.002 0.484 0.322 0.387 0.472 RESID 54 (Y): -1.337 0.295 0.469 -1.498 -0.105 -0.143 RESID 55 (Q): -0.578 0.361 0.910 0.196 -0.186 0.234 RESID 56 (V): -0.269 0.212 0.221 -0.490 0.763 -0.120 RESID 57 (Q): 1.345 0.115 -0.104 -0.640 -0.475 -0.031 RESID 58 (L): 2.325 -0.036 0.241 0.327 0.451 0.438 RESID 59 (A): -0.105 0.236 0.659 -0.426 -0.020 0.064 RESID 60 (Q): 0.859 0.162 -0.444 -0.564 -0.320 0.250 RESID 61 (Q): 1.092 0.175 -0.418 -0.992 -0.225 -0.050 RESID 62 (Q): 0.594 0.014 -0.301 -0.822 0.482 -0.029 RESID 63 (A): 0.852 -0.032 0.821 0.044 0.280 0.223 RESID 64 (A): 0.123 0.035 0.017 0.191 -0.933 0.378 RESID 65 (L): 0.093 0.177 0.551 -0.411 -0.353 0.097 RESID 66 (Q): 4.775 0.400 1.044 -0.449 2.574 -0.110 RESID 67 (K): 6.600 0.458 0.343 -0.953 1.732 -0.345 RESID 68 (Q): 3.877 0.116 0.093 0.156 2.914 0.423 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 65 Average Difference: 0.164 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 68 Average Difference: -0.002 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 67 Average Difference: -0.335 +/- 0.809 ppm DATA CS_STAT_INFO CA RMS: 0.788 ppm Count: 67 Average Difference: -0.137 +/- 0.782 ppm DATA CS_STAT_INFO CB RMS: 0.948 ppm Count: 66 Average Difference: 0.017 +/- 0.955 ppm DATA CS_STAT_INFO HN RMS: 0.407 ppm Count: 65 Average Difference: -0.130 +/- 0.389 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (Q): HA 4.447 4.447 4.578 -0.131 RESID 2 (Q): C 176.144 176.144 174.811 1.333 RESID 2 (Q): CA 56.209 56.209 55.312 0.896 RESID 2 (Q): CB 29.459 29.459 30.270 -0.811 RESID 3 (Q): N 122.052 122.052 118.518 3.534 RESID 3 (Q): HA 4.323 4.323 4.032 0.291 RESID 3 (Q): C 176.988 176.988 176.199 0.789 RESID 3 (Q): CA 57.403 57.403 56.478 0.925 RESID 3 (Q): CB 29.239 29.239 27.156 2.083 RESID 3 (Q): H 8.780 8.780 8.772 0.008 RESID 4 (K): N 121.855 121.855 117.121 4.734 RESID 4 (K): HA 4.004 4.004 4.191 -0.187 RESID 4 (K): C 177.638 177.638 178.117 -0.479 RESID 4 (K): CA 60.239 60.239 58.107 2.132 RESID 4 (K): CB 32.699 32.699 32.671 0.028 RESID 4 (K): H 8.528 8.528 8.398 0.130 RESID 5 (Q): N 116.397 116.397 120.731 -4.334 RESID 5 (Q): HA 3.941 3.941 4.083 -0.142 RESID 5 (Q): C 178.761 178.761 178.084 0.677 RESID 5 (Q): CA 59.349 59.349 58.505 0.844 RESID 5 (Q): CB 27.950 27.950 28.020 -0.070 RESID 5 (Q): H 8.223 8.223 8.703 -0.480 RESID 6 (Q): N 119.262 119.262 117.723 1.539 RESID 6 (Q): HA 4.128 4.128 4.055 0.073 RESID 6 (Q): C 179.018 179.018 178.479 0.539 RESID 6 (Q): CA 59.089 59.089 58.807 0.282 RESID 6 (Q): CB 28.710 28.710 28.248 0.462 RESID 6 (Q): H 7.848 7.848 8.655 -0.807 RESID 7 (I): N 121.296 121.296 119.401 1.895 RESID 7 (I): HA 3.583 3.583 3.740 -0.157 RESID 7 (I): C 177.833 177.833 177.805 0.028 RESID 7 (I): CA 65.129 65.129 64.866 0.263 RESID 7 (I): CB 38.206 38.206 37.873 0.333 RESID 7 (I): H 8.095 8.095 7.753 0.342 RESID 8 (M): N 117.603 117.603 118.800 -1.197 RESID 8 (M): HA 3.985 3.985 4.005 -0.020 RESID 8 (M): C 177.355 177.355 178.266 -0.911 RESID 8 (M): CA 59.932 59.932 59.111 0.821 RESID 8 (M): CB 32.721 32.721 32.037 0.684 RESID 8 (M): H 8.672 8.672 7.398 1.274 RESID 9 (A): N 118.774 118.774 121.730 -2.956 RESID 9 (A): HA 4.046 4.046 3.954 0.092 RESID 9 (A): C 180.546 180.546 179.241 1.305 RESID 9 (A): CA 55.385 55.385 55.206 0.179 RESID 9 (A): CB 17.898 17.898 17.806 0.092 RESID 9 (A): H 7.795 7.795 8.141 -0.346 RESID 10 (A): N 120.854 120.854 122.008 -1.154 RESID 10 (A): HA 4.205 4.205 3.951 0.254 RESID 10 (A): C 181.200 181.200 179.431 1.769 RESID 10 (A): CA 55.012 55.012 54.929 0.083 RESID 10 (A): CB 19.261 19.261 18.343 0.918 RESID 10 (A): H 7.438 7.438 7.536 -0.098 RESID 11 (L): N 120.775 120.775 118.129 2.646 RESID 11 (L): HA 3.748 3.748 3.710 0.038 RESID 11 (L): C 179.041 179.041 179.240 -0.199 RESID 11 (L): CA 58.346 58.346 57.754 0.592 RESID 11 (L): CB 39.977 39.977 41.288 -1.311 RESID 11 (L): H 8.757 8.757 8.177 0.580 RESID 12 (N): N 116.313 116.313 117.564 -1.251 RESID 12 (N): HA 4.564 4.564 4.571 -0.007 RESID 12 (N): C 178.900 178.900 177.481 1.419 RESID 12 (N): CA 54.065 54.065 55.422 -1.357 RESID 12 (N): CB 36.993 36.993 37.923 -0.930 RESID 12 (N): H 8.850 8.850 8.382 0.468 RESID 13 (S): N 114.747 114.747 115.675 -0.928 RESID 13 (S): HA 4.370 4.370 4.224 0.146 RESID 13 (S): C 176.515 176.515 176.613 -0.098 RESID 13 (S): CA 61.141 61.141 61.767 -0.627 RESID 13 (S): CB 63.044 63.044 63.187 -0.143 RESID 13 (S): H 7.672 7.672 7.891 -0.219 RESID 14 (Q): N 119.954 119.954 119.181 0.773 RESID 14 (Q): HA 4.218 4.218 4.144 0.074 RESID 14 (Q): C 178.208 178.208 176.890 1.318 RESID 14 (Q): CA 57.749 57.749 58.079 -0.330 RESID 14 (Q): CB 28.700 28.700 28.734 -0.034 RESID 14 (Q): H 7.573 7.573 7.747 -0.174 RESID 15 (T): N 107.493 107.493 106.980 0.513 RESID 15 (T): HA 3.899 3.899 4.353 -0.454 RESID 15 (T): C 174.683 174.683 174.233 0.450 RESID 15 (T): CA 61.551 61.551 60.063 1.488 RESID 15 (T): CB 69.226 69.226 69.305 -0.078 RESID 15 (T): H 7.741 7.741 7.218 0.523 RESID 16 (A): N 124.034 124.034 126.395 -2.361 RESID 16 (A): HA 4.135 4.135 4.057 0.078 RESID 16 (A): C 179.899 179.899 178.648 1.251 RESID 16 (A): CA 56.207 56.207 55.345 0.862 RESID 16 (A): CB 18.724 18.724 18.233 0.491 RESID 16 (A): H 6.873 6.873 7.267 -0.394 RESID 17 (V): N 117.150 117.150 118.381 -1.231 RESID 17 (V): HA 3.714 3.714 3.730 -0.016 RESID 17 (V): C 178.537 178.537 177.272 1.265 RESID 17 (V): CA 66.508 66.508 65.495 1.014 RESID 17 (V): CB 31.693 31.693 31.820 -0.127 RESID 17 (V): H 8.162 8.162 8.399 -0.237 RESID 18 (Q): N 119.489 119.489 119.834 -0.345 RESID 18 (Q): HA 4.057 4.057 4.035 0.022 RESID 18 (Q): C 180.429 180.429 178.409 2.020 RESID 18 (Q): CA 59.699 59.699 59.139 0.560 RESID 18 (Q): CB 29.186 29.186 28.383 0.804 RESID 18 (Q): H 8.451 8.451 8.047 0.404 RESID 19 (F): N 117.940 117.940 117.993 -0.053 RESID 19 (F): HA 4.830 4.830 4.529 0.301 RESID 19 (F): C 177.858 177.858 178.027 -0.169 RESID 19 (F): CA 57.029 57.029 58.260 -1.231 RESID 19 (F): CB 35.905 35.905 38.452 -2.547 RESID 19 (F): H 8.924 8.924 8.523 0.401 RESID 20 (Q): N 120.297 120.297 121.003 -0.706 RESID 20 (Q): HA 4.106 4.106 3.944 0.162 RESID 20 (Q): C 178.986 178.986 178.238 0.748 RESID 20 (Q): CA 59.563 59.563 59.772 -0.208 RESID 20 (Q): CB 27.895 27.895 28.588 -0.693 RESID 20 (Q): H 8.264 8.264 7.978 0.286 RESID 21 (Q): N 118.595 118.595 117.944 0.651 RESID 21 (Q): HA 4.082 4.082 4.060 0.022 RESID 21 (Q): C 178.806 178.806 178.689 0.117 RESID 21 (Q): CA 59.170 59.170 58.870 0.300 RESID 21 (Q): CB 28.196 28.196 28.643 -0.447 RESID 21 (Q): H 8.527 8.527 8.222 0.305 RESID 22 (Y): N 119.594 119.594 120.317 -0.723 RESID 22 (Y): HA 4.247 4.247 4.262 -0.015 RESID 22 (Y): C 177.789 177.789 177.929 -0.140 RESID 22 (Y): CA 61.712 61.712 60.493 1.219 RESID 22 (Y): CB 38.724 38.724 38.497 0.227 RESID 22 (Y): H 7.843 7.843 7.691 0.152 RESID 23 (A): N 120.663 120.663 122.362 -1.699 RESID 23 (A): HA 3.857 3.857 3.872 -0.015 RESID 23 (A): C 179.319 179.319 178.627 0.692 RESID 23 (A): CA 55.589 55.589 54.586 1.003 RESID 23 (A): CB 18.482 18.482 18.118 0.364 RESID 23 (A): H 8.612 8.612 8.608 0.004 RESID 24 (A): N 119.002 119.002 119.798 -0.796 RESID 24 (A): HA 3.938 3.938 4.189 -0.251 RESID 24 (A): C 178.987 178.987 178.300 0.687 RESID 24 (A): CA 54.317 54.317 53.985 0.332 RESID 24 (A): CB 17.891 17.891 18.598 -0.707 RESID 24 (A): H 8.168 8.168 8.182 -0.014 RESID 25 (Q): N 115.599 115.599 115.985 -0.386 RESID 25 (Q): HA 4.004 4.004 4.107 -0.103 RESID 25 (Q): C 177.818 177.818 177.040 0.778 RESID 25 (Q): CA 57.454 57.454 57.528 -0.074 RESID 25 (Q): CB 28.455 28.455 28.837 -0.382 RESID 25 (Q): H 7.300 7.300 7.446 -0.146 RESID 26 (Q): N 116.989 116.989 117.022 -0.033 RESID 26 (Q): HA 3.704 3.704 4.005 -0.301 RESID 26 (Q): C 175.979 175.979 176.035 -0.056 RESID 26 (Q): CA 56.788 56.788 56.802 -0.014 RESID 26 (Q): CB 29.080 29.080 31.124 -2.044 RESID 26 (Q): H 7.401 7.401 7.259 0.142 RESID 27 (Y): N 114.712 114.712 118.631 -3.919 RESID 27 (Y): HA 5.078 5.078 4.965 0.113 RESID 27 (Y): C 172.931 172.931 173.604 -0.673 RESID 27 (Y): CA 55.167 55.167 54.672 0.495 RESID 27 (Y): CB 39.660 39.660 38.141 1.519 RESID 27 (Y): H 7.675 7.675 8.282 -0.607 RESID 28 (P): HA 4.362 4.362 4.425 -0.063 RESID 28 (P): C 179.333 179.333 177.900 1.433 RESID 28 (P): CA 64.394 64.394 63.857 0.537 RESID 28 (P): CB 31.254 31.254 32.422 -1.168 RESID 29 (G): N 110.091 110.091 111.410 -1.319 RESID 29 (G): C 173.218 173.218 174.012 -0.794 RESID 29 (G): CA 45.912 45.912 45.195 0.717 RESID 29 (G): H 8.826 8.826 8.718 0.108 RESID 30 (N): N 118.603 118.603 119.358 -0.755 RESID 30 (N): HA 4.999 4.999 5.079 -0.080 RESID 30 (N): C 173.977 173.977 174.358 -0.381 RESID 30 (N): CA 51.185 51.185 52.099 -0.914 RESID 30 (N): CB 38.426 38.426 39.215 -0.789 RESID 30 (N): H 7.293 7.293 7.683 -0.390 RESID 31 (Y): N 125.240 125.240 124.162 1.078 RESID 31 (Y): HA 3.898 3.898 4.322 -0.424 RESID 31 (Y): C 177.343 177.343 176.470 0.873 RESID 31 (Y): CA 61.811 61.811 62.047 -0.236 RESID 31 (Y): CB 38.357 38.357 38.784 -0.427 RESID 31 (Y): H 8.509 8.509 8.803 -0.294 RESID 32 (E): N 118.993 118.993 116.828 2.165 RESID 32 (E): HA 3.900 3.900 3.621 0.279 RESID 32 (E): C 179.549 179.549 178.384 1.165 RESID 32 (E): CA 60.112 60.112 59.447 0.665 RESID 32 (E): CB 29.168 29.168 27.976 1.192 RESID 32 (E): H 8.714 8.714 8.735 -0.021 RESID 33 (Q): N 117.037 117.037 117.993 -0.956 RESID 33 (Q): HA 3.733 3.733 3.936 -0.203 RESID 33 (Q): C 179.119 179.119 178.650 0.469 RESID 33 (Q): CA 57.702 57.702 58.190 -0.488 RESID 33 (Q): CB 27.626 27.626 27.541 0.085 RESID 33 (Q): H 7.536 7.536 8.212 -0.676 RESID 34 (Q): N 117.723 117.723 119.693 -1.970 RESID 34 (Q): HA 3.811 3.811 4.145 -0.334 RESID 34 (Q): C 177.634 177.634 178.604 -0.970 RESID 34 (Q): CA 60.165 60.165 59.486 0.679 RESID 34 (Q): CB 27.501 27.501 28.456 -0.955 RESID 34 (Q): H 7.968 7.968 8.363 -0.395 RESID 35 (Q): N 115.293 115.293 118.203 -2.910 RESID 35 (Q): HA 3.791 3.791 4.051 -0.260 RESID 35 (Q): C 178.757 178.757 178.706 0.051 RESID 35 (Q): CA 58.610 58.610 58.287 0.323 RESID 35 (Q): CB 28.205 28.205 28.216 -0.011 RESID 35 (Q): H 7.870 7.870 7.717 0.153 RESID 36 (I): N 120.769 120.769 120.429 0.340 RESID 36 (I): HA 3.564 3.564 3.703 -0.139 RESID 36 (I): C 178.273 178.273 178.058 0.215 RESID 36 (I): CA 65.236 65.236 64.852 0.384 RESID 36 (I): CB 38.373 38.373 37.843 0.530 RESID 36 (I): H 7.503 7.503 7.282 0.221 RESID 37 (L): N 121.056 121.056 121.826 -0.770 RESID 37 (L): HA 4.309 4.309 4.083 0.226 RESID 37 (L): C 178.348 178.348 178.246 0.102 RESID 37 (L): CA 57.734 57.734 58.048 -0.314 RESID 37 (L): CB 41.516 41.516 41.826 -0.310 RESID 37 (L): H 7.678 7.678 7.589 0.089 RESID 38 (I): N 119.334 119.334 118.702 0.632 RESID 38 (I): HA 3.341 3.341 3.530 -0.189 RESID 38 (I): C 177.371 177.371 177.896 -0.525 RESID 38 (I): CA 67.085 67.085 65.465 1.620 RESID 38 (I): CB 38.349 38.349 37.388 0.961 RESID 38 (I): H 8.702 8.702 8.028 0.674 RESID 39 (R): N 117.798 117.798 119.311 -1.513 RESID 39 (R): HA 4.215 4.215 3.919 0.296 RESID 39 (R): C 179.555 179.555 178.655 0.900 RESID 39 (R): CA 59.459 59.459 60.030 -0.571 RESID 39 (R): CB 29.752 29.752 29.887 -0.135 RESID 39 (R): H 7.739 7.739 7.649 0.090 RESID 40 (Q): N 119.432 119.432 119.191 0.241 RESID 40 (Q): HA 4.137 4.137 4.187 -0.050 RESID 40 (Q): C 179.522 179.522 178.171 1.351 RESID 40 (Q): CA 59.260 59.260 58.251 1.009 RESID 40 (Q): CB 28.358 28.358 28.182 0.176 RESID 40 (Q): H 7.811 7.811 7.625 0.186 RESID 41 (L): N 121.592 121.592 120.772 0.820 RESID 41 (L): HA 3.687 3.687 3.672 0.015 RESID 41 (L): C 178.974 178.974 179.154 -0.180 RESID 41 (L): CA 57.963 57.963 58.008 -0.045 RESID 41 (L): CB 39.852 39.852 41.163 -1.310 RESID 41 (L): H 8.648 8.648 8.360 0.288 RESID 42 (Q): N 119.054 119.054 117.259 1.795 RESID 42 (Q): HA 4.544 4.544 4.164 0.380 RESID 42 (Q): C 180.176 180.176 178.504 1.672 RESID 42 (Q): CA 59.234 59.234 59.298 -0.064 RESID 42 (Q): CB 27.920 27.920 28.608 -0.688 RESID 42 (Q): H 8.641 8.641 8.428 0.213 RESID 43 (E): N 121.517 121.517 120.893 0.624 RESID 43 (E): HA 4.236 4.236 4.007 0.229 RESID 43 (E): C 179.721 179.721 179.099 0.622 RESID 43 (E): CA 59.667 59.667 59.625 0.042 RESID 43 (E): CB 29.258 29.258 29.449 -0.191 RESID 43 (E): H 8.111 8.111 7.664 0.447 RESID 44 (Q): N 119.240 119.240 117.744 1.496 RESID 44 (Q): HA 4.116 4.116 4.303 -0.187 RESID 44 (Q): C 179.012 179.012 178.550 0.462 RESID 44 (Q): CA 59.149 59.149 58.454 0.695 RESID 44 (Q): CB 28.854 28.854 28.603 0.251 RESID 44 (Q): H 8.372 8.372 8.137 0.235 RESID 45 (H): N 121.705 121.705 120.969 0.736 RESID 45 (H): HA 4.280 4.280 4.338 -0.058 RESID 45 (H): C 176.395 176.395 177.540 -1.145 RESID 45 (H): CA 60.359 60.359 59.964 0.395 RESID 45 (H): CB 32.325 32.325 30.256 2.069 RESID 45 (H): H 9.472 9.472 8.319 1.153 RESID 46 (Y): N 119.039 119.039 120.025 -0.986 RESID 46 (Y): HA 3.849 3.849 4.244 -0.395 RESID 46 (Y): C 176.664 176.664 177.990 -1.326 RESID 46 (Y): CA 62.251 62.251 62.040 0.211 RESID 46 (Y): CB 37.672 37.672 38.274 -0.602 RESID 46 (Y): H 8.253 8.253 8.733 -0.480 RESID 47 (Q): N 116.407 116.407 117.507 -1.100 RESID 47 (Q): HA 3.784 3.784 3.844 -0.060 RESID 47 (Q): C 179.048 179.048 178.193 0.855 RESID 47 (Q): CA 58.949 58.949 59.070 -0.121 RESID 47 (Q): CB 28.181 28.181 28.277 -0.096 RESID 47 (Q): H 7.814 7.814 7.818 -0.004 RESID 48 (Q): N 119.803 119.803 120.155 -0.352 RESID 48 (Q): HA 3.977 3.977 3.972 0.005 RESID 48 (Q): C 177.741 177.741 178.264 -0.523 RESID 48 (Q): CA 58.314 58.314 58.961 -0.647 RESID 48 (Q): CB 28.328 28.328 28.631 -0.303 RESID 48 (Q): H 8.645 8.645 7.638 1.007 RESID 49 (Y): N 121.342 121.342 120.971 0.371 RESID 49 (Y): HA 3.640 3.640 4.113 -0.473 RESID 49 (Y): C 176.021 176.021 177.623 -1.602 RESID 49 (Y): CA 62.109 62.109 61.691 0.418 RESID 49 (Y): CB 38.907 38.907 38.496 0.411 RESID 49 (Y): H 9.105 9.105 8.310 0.795 RESID 50 (M): N 115.522 115.522 118.498 -2.976 RESID 50 (M): HA 4.040 4.040 3.818 0.222 RESID 50 (M): C 179.841 179.841 178.157 1.684 RESID 50 (M): CA 56.623 56.623 58.770 -2.147 RESID 50 (M): CB 30.099 30.099 32.310 -2.211 RESID 50 (M): H 8.060 8.060 8.240 -0.180 RESID 51 (Q): N 118.942 118.942 118.626 0.316 RESID 51 (Q): HA 4.065 4.065 3.914 0.150 RESID 51 (Q): C 178.707 178.707 178.207 0.500 RESID 51 (Q): CA 58.941 58.941 59.257 -0.316 RESID 51 (Q): CB 28.489 28.489 28.599 -0.110 RESID 51 (Q): H 7.830 7.830 8.155 -0.325 RESID 52 (Q): N 119.210 119.210 120.069 -0.859 RESID 52 (Q): HA 4.057 4.057 4.014 0.043 RESID 52 (Q): C 178.738 178.738 178.519 0.219 RESID 52 (Q): CA 58.749 58.749 58.348 0.401 RESID 52 (Q): CB 28.403 28.403 28.198 0.205 RESID 52 (Q): H 8.187 8.187 7.835 0.352 RESID 53 (L): N 121.233 121.233 119.400 1.833 RESID 53 (L): HA 3.841 3.841 3.813 0.028 RESID 53 (L): C 179.191 179.191 178.700 0.491 RESID 53 (L): CA 57.745 57.745 57.623 0.122 RESID 53 (L): CB 41.866 41.866 41.480 0.386 RESID 53 (L): H 8.441 8.441 8.042 0.399 RESID 54 (Y): N 118.505 118.505 119.607 -1.102 RESID 54 (Y): HA 4.318 4.318 4.019 0.299 RESID 54 (Y): C 177.535 177.535 177.111 0.424 RESID 54 (Y): CA 60.477 60.477 62.044 -1.567 RESID 54 (Y): CB 37.786 37.786 37.924 -0.138 RESID 54 (Y): H 7.819 7.819 7.744 0.075 RESID 55 (Q): N 117.299 117.299 118.331 -1.032 RESID 55 (Q): HA 3.899 3.899 3.557 0.342 RESID 55 (Q): C 179.041 179.041 178.275 0.766 RESID 55 (Q): CA 58.709 58.709 58.681 0.028 RESID 55 (Q): CB 28.215 28.215 28.353 -0.138 RESID 55 (Q): H 7.735 7.735 7.467 0.268 RESID 56 (V): N 120.879 120.879 120.571 0.308 RESID 56 (V): HA 3.792 3.792 3.618 0.174 RESID 56 (V): C 178.262 178.262 178.113 0.149 RESID 56 (V): CA 65.942 65.942 66.063 -0.121 RESID 56 (V): CB 31.879 31.879 30.735 1.144 RESID 56 (V): H 8.014 8.014 8.237 -0.223 RESID 57 (Q): N 120.513 120.513 119.137 1.376 RESID 57 (Q): HA 4.060 4.060 3.989 0.071 RESID 57 (Q): C 178.772 178.772 179.098 -0.326 RESID 57 (Q): CA 58.616 58.616 59.065 -0.449 RESID 57 (Q): CB 27.985 27.985 28.386 -0.401 RESID 57 (Q): H 8.103 8.103 8.210 -0.107 RESID 58 (L): N 121.244 121.244 119.352 1.892 RESID 58 (L): HA 4.005 4.005 3.899 0.106 RESID 58 (L): C 179.134 179.134 178.589 0.545 RESID 58 (L): CA 57.506 57.506 57.381 0.125 RESID 58 (L): CB 41.803 41.803 41.245 0.558 RESID 58 (L): H 8.176 8.176 7.802 0.374 RESID 59 (A): N 121.608 121.608 121.817 -0.209 RESID 59 (A): HA 4.165 4.165 3.883 0.282 RESID 59 (A): C 180.497 180.497 179.988 0.509 RESID 59 (A): CA 54.582 54.582 55.111 -0.528 RESID 59 (A): CB 18.053 18.053 18.020 0.033 RESID 59 (A): H 7.833 7.833 7.869 -0.036 RESID 60 (Q): N 118.335 118.335 117.222 1.113 RESID 60 (Q): HA 4.148 4.148 4.003 0.145 RESID 60 (Q): C 178.334 178.334 178.803 -0.469 RESID 60 (Q): CA 57.977 57.977 58.590 -0.613 RESID 60 (Q): CB 28.435 28.435 28.701 -0.266 RESID 60 (Q): H 8.081 8.081 8.123 -0.042 RESID 61 (Q): N 120.206 120.206 119.369 0.837 RESID 61 (Q): HA 4.162 4.162 3.992 0.170 RESID 61 (Q): C 178.002 178.002 178.443 -0.441 RESID 61 (Q): CA 57.905 57.905 59.180 -1.275 RESID 61 (Q): CB 28.579 28.579 28.561 0.018 RESID 61 (Q): H 8.111 8.111 8.201 -0.090 RESID 62 (Q): N 118.980 118.980 118.213 0.767 RESID 62 (Q): HA 4.129 4.129 4.084 0.045 RESID 62 (Q): C 177.624 177.624 178.048 -0.424 RESID 62 (Q): CA 57.636 57.636 58.590 -0.954 RESID 62 (Q): CB 28.636 28.636 28.021 0.615 RESID 62 (Q): H 8.203 8.203 8.562 -0.359 RESID 63 (A): N 122.712 122.712 122.639 0.073 RESID 63 (A): HA 4.206 4.206 4.127 0.079 RESID 63 (A): C 178.922 178.922 178.917 0.005 RESID 63 (A): CA 53.896 53.896 54.289 -0.393 RESID 63 (A): CB 18.459 18.459 18.079 0.380 RESID 63 (A): H 8.004 8.004 7.638 0.366 RESID 64 (A): N 120.813 120.813 120.313 0.500 RESID 64 (A): HA 4.232 4.232 4.067 0.165 RESID 64 (A): C 178.732 178.732 179.165 -0.433 RESID 64 (A): CA 53.516 53.516 53.829 -0.313 RESID 64 (A): CB 18.630 18.630 19.149 -0.519 RESID 64 (A): H 7.837 7.837 7.633 0.204 RESID 65 (L): N 119.196 119.196 118.267 0.929 RESID 65 (L): HA 4.257 4.257 4.081 0.176 RESID 65 (L): C 178.038 178.038 177.354 0.684 RESID 65 (L): CA 55.822 55.822 55.870 -0.048 RESID 65 (L): CB 42.264 42.264 42.566 -0.303 RESID 65 (L): H 7.765 7.765 7.842 -0.077 RESID 66 (Q): N 119.365 119.365 115.049 4.316 RESID 66 (Q): HA 4.275 4.275 3.922 0.353 RESID 66 (Q): C 176.120 176.120 175.777 0.343 RESID 66 (Q): CA 56.067 56.067 56.846 -0.778 RESID 66 (Q): CB 29.132 29.132 26.204 2.928 RESID 66 (Q): H 7.967 7.967 7.988 -0.021 RESID 67 (K): N 121.521 121.521 118.288 3.233 RESID 67 (K): HA 4.309 4.309 4.363 -0.054 RESID 67 (K): C 176.437 176.437 175.719 0.718 RESID 67 (K): CA 56.389 56.389 55.857 0.532 RESID 67 (K): CB 33.041 33.041 33.131 -0.090 RESID 67 (K): H 8.053 8.053 8.229 -0.176 RESID 68 (Q): N 121.970 121.970 119.129 2.841 RESID 68 (Q): HA 4.339 4.339 4.312 0.027 RESID 68 (Q): C 175.120 175.120 175.774 -0.654 RESID 68 (Q): CA 56.000 56.000 55.883 0.117 RESID 68 (Q): CB 29.498 29.498 26.814 2.684 RESID 68 (Q): H 8.314 8.314 8.188 0.126 N HA C CA CB H RESID 3 (Q): 3.534 0.291 0.789 0.925 2.083 0.008 RESID 4 (K): 4.734 -0.187 -0.479 2.132 0.028 0.130 RESID 5 (Q): -4.334 -0.142 0.677 0.844 -0.070 -0.480 RESID 6 (Q): 1.539 0.073 0.539 0.282 0.462 -0.807 RESID 7 (I): 1.895 -0.157 0.028 0.263 0.333 0.342 RESID 8 (M): -1.197 -0.020 -0.911 0.821 0.684 1.274 RESID 9 (A): -2.956 0.092 1.305 0.179 0.092 -0.346 RESID 10 (A): -1.154 0.254 1.769 0.083 0.918 -0.098 RESID 11 (L): 2.646 0.038 -0.199 0.592 -1.311 0.580 RESID 12 (N): -1.251 -0.007 1.419 -1.357 -0.930 0.468 RESID 13 (S): -0.928 0.146 -0.098 -0.627 -0.143 -0.219 RESID 14 (Q): 0.773 0.074 1.318 -0.330 -0.034 -0.174 RESID 15 (T): 0.513 -0.454 0.450 1.488 -0.078 0.523 RESID 16 (A): -2.361 0.078 1.251 0.862 0.491 -0.394 RESID 17 (V): -1.231 -0.016 1.265 1.014 -0.127 -0.237 RESID 18 (Q): -0.345 0.022 2.020 0.560 0.804 0.404 RESID 19 (F): -0.053 0.301 -0.169 -1.231 -2.547 0.401 RESID 20 (Q): -0.706 0.162 0.748 -0.208 -0.693 0.286 RESID 21 (Q): 0.651 0.022 0.117 0.300 -0.447 0.305 RESID 22 (Y): -0.723 -0.015 -0.140 1.219 0.227 0.152 RESID 23 (A): -1.699 -0.015 0.692 1.003 0.364 0.004 RESID 24 (A): -0.796 -0.251 0.687 0.332 -0.707 -0.014 RESID 25 (Q): -0.386 -0.103 0.778 -0.074 -0.382 -0.146 RESID 26 (Q): -0.033 -0.301 -0.056 -0.014 -2.044 0.142 RESID 27 (Y): -3.919 0.113 -0.673 0.495 1.519 -0.607 RESID 28 (P): ----- -0.063 1.433 0.537 -1.168 ----- RESID 29 (G): -1.319 ----- -0.794 0.717 ----- 0.108 RESID 30 (N): -0.755 -0.080 -0.381 -0.914 -0.789 -0.390 RESID 31 (Y): 1.078 -0.424 0.873 -0.236 -0.427 -0.294 RESID 32 (E): 2.165 0.279 1.165 0.665 1.192 -0.021 RESID 33 (Q): -0.956 -0.203 0.469 -0.488 0.085 -0.676 RESID 34 (Q): -1.970 -0.334 -0.970 0.679 -0.955 -0.395 RESID 35 (Q): -2.910 -0.260 0.051 0.323 -0.011 0.153 RESID 36 (I): 0.340 -0.139 0.215 0.384 0.530 0.221 RESID 37 (L): -0.770 0.226 0.102 -0.314 -0.310 0.089 RESID 38 (I): 0.632 -0.189 -0.525 1.620 0.961 0.674 RESID 39 (R): -1.513 0.296 0.900 -0.571 -0.135 0.090 RESID 40 (Q): 0.241 -0.050 1.351 1.009 0.176 0.186 RESID 41 (L): 0.820 0.015 -0.180 -0.045 -1.310 0.288 RESID 42 (Q): 1.795 0.380 1.672 -0.064 -0.688 0.213 RESID 43 (E): 0.624 0.229 0.622 0.042 -0.191 0.447 RESID 44 (Q): 1.496 -0.187 0.462 0.695 0.251 0.235 RESID 45 (H): 0.736 -0.058 -1.145 0.395 2.069 1.153 RESID 46 (Y): -0.986 -0.395 -1.326 0.211 -0.602 -0.480 RESID 47 (Q): -1.100 -0.060 0.855 -0.121 -0.096 -0.004 RESID 48 (Q): -0.352 0.005 -0.523 -0.647 -0.303 1.007 RESID 49 (Y): 0.371 -0.473 -1.602 0.418 0.411 0.795 RESID 50 (M): -2.976 0.222 1.684 -2.147 -2.211 -0.180 RESID 51 (Q): 0.316 0.150 0.500 -0.316 -0.110 -0.325 RESID 52 (Q): -0.859 0.043 0.219 0.401 0.205 0.352 RESID 53 (L): 1.833 0.028 0.491 0.122 0.386 0.399 RESID 54 (Y): -1.102 0.299 0.424 -1.567 -0.138 0.075 RESID 55 (Q): -1.032 0.342 0.766 0.028 -0.138 0.268 RESID 56 (V): 0.308 0.174 0.149 -0.121 1.144 -0.223 RESID 57 (Q): 1.376 0.071 -0.326 -0.449 -0.401 -0.107 RESID 58 (L): 1.892 0.106 0.545 0.125 0.558 0.374 RESID 59 (A): -0.209 0.282 0.509 -0.528 0.033 -0.036 RESID 60 (Q): 1.113 0.145 -0.469 -0.613 -0.266 -0.042 RESID 61 (Q): 0.837 0.170 -0.441 -1.275 0.018 -0.090 RESID 62 (Q): 0.767 0.045 -0.424 -0.954 0.615 -0.359 RESID 63 (A): 0.073 0.079 0.005 -0.393 0.380 0.366 RESID 64 (A): 0.500 0.165 -0.433 -0.313 -0.519 0.204 RESID 65 (L): 0.929 0.176 0.684 -0.048 -0.303 -0.077 RESID 66 (Q): 4.316 0.353 0.343 -0.778 2.928 -0.021 RESID 67 (K): 3.233 -0.054 0.718 0.532 -0.090 -0.176 RESID 68 (Q): 2.841 0.027 -0.654 0.117 2.684 0.126 DATA CS_STAT_INFO N RMS: 1.777 ppm Count: 65 Average Difference: -0.062 +/- 1.790 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 68 Average Difference: -0.026 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.857 ppm Count: 67 Average Difference: -0.321 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 0.769 ppm Count: 67 Average Difference: -0.098 +/- 0.769 ppm DATA CS_STAT_INFO CB RMS: 0.964 ppm Count: 66 Average Difference: -0.017 +/- 0.971 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 65 Average Difference: -0.083 +/- 0.404 ppm