For BMRB entry 17840: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 120.254 3.646 RESID 2 (T): HA 4.311 4.311 4.593 -0.282 RESID 2 (T): C 172.130 172.130 173.342 -1.212 RESID 2 (T): CA 63.855 63.855 62.110 1.745 RESID 2 (T): CB 68.688 68.688 69.046 -0.358 RESID 2 (T): H 8.670 8.670 8.512 0.158 RESID 3 (Y): N 127.206 127.206 127.192 0.014 RESID 3 (Y): HA 5.361 5.361 4.961 0.400 RESID 3 (Y): C 173.427 173.427 174.420 -0.993 RESID 3 (Y): CA 57.953 57.953 57.502 0.452 RESID 3 (Y): CB 43.108 43.108 42.142 0.966 RESID 3 (Y): H 8.657 8.657 9.040 -0.383 RESID 4 (K): N 120.377 120.377 124.407 -4.030 RESID 4 (K): HA 5.401 5.401 5.562 -0.161 RESID 4 (K): C 172.296 172.296 174.575 -2.279 RESID 4 (K): CA 54.660 54.660 54.299 0.361 RESID 4 (K): CB 35.950 35.950 36.652 -0.702 RESID 4 (K): H 8.599 8.599 8.363 0.236 RESID 5 (L): N 126.484 126.484 121.374 5.110 RESID 5 (L): HA 5.023 5.023 5.489 -0.466 RESID 5 (L): C 174.359 174.359 174.856 -0.497 RESID 5 (L): CA 52.537 52.537 53.317 -0.780 RESID 5 (L): CB 44.162 44.162 46.097 -1.935 RESID 5 (L): H 8.781 8.781 8.167 0.614 RESID 6 (I): N 126.235 126.235 122.918 3.317 RESID 6 (I): HA 4.368 4.368 4.954 -0.586 RESID 6 (I): C 173.982 173.982 174.786 -0.804 RESID 6 (I): CA 60.462 60.462 59.776 0.687 RESID 6 (I): CB 38.716 38.716 39.627 -0.911 RESID 6 (I): H 8.895 8.895 8.641 0.254 RESID 7 (L): N 125.986 125.986 127.457 -1.471 RESID 7 (L): HA 4.397 4.397 4.641 -0.244 RESID 7 (L): C 173.915 173.915 174.911 -0.996 RESID 7 (L): CA 53.629 53.629 54.028 -0.399 RESID 7 (L): CB 41.312 41.312 43.530 -2.218 RESID 7 (L): H 8.627 8.627 7.973 0.654 RESID 8 (N): N 125.244 125.244 120.977 4.267 RESID 8 (N): HA 5.070 5.070 4.997 0.073 RESID 8 (N): C 173.960 173.960 173.409 0.551 RESID 8 (N): CA 51.813 51.813 52.816 -1.002 RESID 8 (N): CB 37.862 37.862 40.254 -2.392 RESID 8 (N): H 8.762 8.762 8.879 -0.117 RESID 9 (L): N 121.294 121.294 124.176 -2.882 RESID 9 (L): HA 4.633 4.633 4.419 0.214 RESID 9 (L): C 176.821 176.821 176.799 0.022 RESID 9 (L): CA 53.418 53.418 56.276 -2.858 RESID 9 (L): CB 41.422 41.422 43.633 -2.211 RESID 9 (L): H 7.409 7.409 8.384 -0.975 RESID 10 (K): N 120.567 120.567 119.528 1.039 RESID 10 (K): HA 3.936 3.936 4.333 -0.397 RESID 10 (K): C 179.217 179.217 176.747 2.470 RESID 10 (K): CA 59.712 59.712 55.616 4.096 RESID 10 (K): CB 31.806 31.806 32.631 -0.825 RESID 10 (K): H 8.935 8.935 8.027 0.908 RESID 11 (Q): N 112.875 112.875 117.760 -4.885 RESID 11 (Q): HA 4.311 4.311 4.040 0.271 RESID 11 (Q): C 174.891 174.891 175.595 -0.704 RESID 11 (Q): CA 55.966 55.966 57.432 -1.466 RESID 11 (Q): CB 29.158 29.158 28.680 0.478 RESID 11 (Q): H 8.296 8.296 8.433 -0.137 RESID 12 (A): N 119.661 119.661 120.622 -0.961 RESID 12 (A): HA 4.325 4.325 4.505 -0.180 RESID 12 (A): C 173.760 173.760 176.340 -2.580 RESID 12 (A): CA 52.509 52.509 50.892 1.617 RESID 12 (A): CB 21.412 21.412 20.883 0.529 RESID 12 (A): H 6.849 6.849 7.495 -0.646 RESID 13 (K): N 119.342 119.342 119.604 -0.262 RESID 13 (K): HA 5.271 5.271 4.817 0.454 RESID 13 (K): C 175.801 175.801 175.660 0.141 RESID 13 (K): CA 55.135 55.135 55.379 -0.244 RESID 13 (K): CB 33.692 33.692 33.107 0.585 RESID 13 (K): H 8.050 8.050 8.269 -0.219 RESID 14 (E): N 123.266 123.266 120.309 2.957 RESID 14 (E): HA 4.739 4.739 4.461 0.278 RESID 14 (E): C 173.316 173.316 174.989 -1.673 RESID 14 (E): CA 54.842 54.842 55.932 -1.090 RESID 14 (E): CB 34.360 34.360 32.415 1.945 RESID 14 (E): H 8.327 8.327 8.975 -0.648 RESID 15 (E): N 119.898 119.898 119.758 0.140 RESID 15 (E): HA 5.509 5.509 5.493 0.016 RESID 15 (E): C 174.270 174.270 175.276 -1.006 RESID 15 (E): CA 54.655 54.655 55.721 -1.066 RESID 15 (E): CB 34.031 34.031 32.922 1.109 RESID 15 (E): H 8.386 8.386 8.479 -0.093 RESID 16 (A): N 125.415 125.415 125.962 -0.547 RESID 16 (A): HA 4.874 4.874 4.754 0.120 RESID 16 (A): C 174.403 174.403 174.941 -0.538 RESID 16 (A): CA 51.364 51.364 51.820 -0.456 RESID 16 (A): CB 22.496 22.496 21.645 0.851 RESID 16 (A): H 8.911 8.911 8.201 0.710 RESID 17 (I): N 117.476 117.476 117.847 -0.371 RESID 17 (I): HA 5.468 5.468 4.907 0.561 RESID 17 (I): C 175.712 175.712 174.795 0.917 RESID 17 (I): CA 59.873 59.873 60.148 -0.275 RESID 17 (I): CB 42.163 42.163 39.689 2.474 RESID 17 (I): H 8.329 8.329 8.332 -0.003 RESID 18 (K): N 125.884 125.884 127.554 -1.670 RESID 18 (K): HA 4.420 4.420 4.638 -0.218 RESID 18 (K): C 172.873 172.873 174.903 -2.030 RESID 18 (K): CA 55.119 55.119 55.071 0.048 RESID 18 (K): CB 37.230 37.230 35.270 1.960 RESID 18 (K): H 9.050 9.050 9.206 -0.156 RESID 19 (E): N 128.105 128.105 126.143 1.962 RESID 19 (E): HA 4.973 4.973 5.033 -0.060 RESID 19 (E): C 175.135 175.135 174.841 0.294 RESID 19 (E): CA 55.400 55.400 55.401 -0.001 RESID 19 (E): CB 29.316 29.316 29.861 -0.545 RESID 19 (E): H 8.241 8.241 8.571 -0.330 RESID 20 (L): N 127.206 127.206 125.852 1.354 RESID 20 (L): HA 4.215 4.215 4.563 -0.348 RESID 20 (L): C 177.531 177.531 177.674 -0.143 RESID 20 (L): CA 53.206 53.206 53.580 -0.374 RESID 20 (L): CB 45.684 45.684 43.079 2.605 RESID 20 (L): H 8.563 8.563 8.269 0.294 RESID 21 (V): N 116.204 116.204 119.639 -3.435 RESID 21 (V): HA 4.014 4.014 3.868 0.146 RESID 21 (V): C 175.002 175.002 175.956 -0.954 RESID 21 (V): CA 65.334 65.334 64.814 0.520 RESID 21 (V): CB 31.927 31.927 32.108 -0.181 RESID 21 (V): H 8.094 8.094 8.589 -0.495 RESID 22 (D): N 114.375 114.375 116.191 -1.816 RESID 22 (D): HA 4.838 4.838 4.764 0.074 RESID 22 (D): C 174.536 174.536 175.460 -0.924 RESID 22 (D): CA 53.147 53.147 52.843 0.304 RESID 22 (D): CB 42.692 42.692 42.693 -0.000 RESID 22 (D): H 6.862 6.862 7.892 -1.030 RESID 23 (A): N 121.084 121.084 120.060 1.024 RESID 23 (A): HA 3.000 3.000 4.526 -1.526 RESID 23 (A): C 180.082 180.082 177.989 2.093 RESID 23 (A): CA 54.843 54.843 52.561 2.282 RESID 23 (A): CB 17.620 17.620 19.527 -1.907 RESID 23 (A): H 8.389 8.389 8.319 0.070 RESID 24 (G): N 108.035 108.035 108.712 -0.677 RESID 24 (G): C 176.910 176.910 175.286 1.624 RESID 24 (G): CA 47.033 47.033 46.752 0.281 RESID 24 (G): H 8.391 8.391 8.201 0.190 RESID 25 (T): N 120.237 120.237 118.360 1.877 RESID 25 (T): HA 4.000 4.000 4.052 -0.052 RESID 25 (T): C 176.555 176.555 176.614 -0.059 RESID 25 (T): CA 66.900 66.900 66.493 0.407 RESID 25 (T): CB 68.095 68.095 68.793 -0.698 RESID 25 (T): H 8.071 8.071 8.122 -0.051 RESID 26 (A): N 124.685 124.685 122.418 2.267 RESID 26 (A): HA 3.461 3.461 4.143 -0.682 RESID 26 (A): C 175.734 175.734 179.182 -3.448 RESID 26 (A): CA 52.843 52.843 54.343 -1.500 RESID 26 (A): CB 17.402 17.402 17.617 -0.215 RESID 26 (A): H 7.444 7.444 8.077 -0.633 RESID 27 (E): N 119.278 119.278 118.463 0.815 RESID 27 (E): HA 2.797 2.797 4.098 -1.301 RESID 27 (E): C 177.131 177.131 178.690 -1.559 RESID 27 (E): CA 60.137 60.137 59.382 0.755 RESID 27 (E): CB 29.227 29.227 29.339 -0.112 RESID 27 (E): H 8.121 8.121 7.725 0.396 RESID 28 (K): N 115.377 115.377 119.721 -4.344 RESID 28 (K): HA 3.640 3.640 4.149 -0.509 RESID 28 (K): C 178.640 178.640 178.915 -0.275 RESID 28 (K): CA 59.851 59.851 59.440 0.411 RESID 28 (K): CB 32.406 32.406 32.639 -0.233 RESID 28 (K): H 6.847 6.847 8.345 -1.498 RESID 29 (Y): N 119.713 119.713 120.954 -1.241 RESID 29 (Y): HA 4.109 4.109 4.182 -0.073 RESID 29 (Y): C 177.619 177.619 178.265 -0.646 RESID 29 (Y): CA 61.273 61.273 61.664 -0.392 RESID 29 (Y): CB 37.974 37.974 38.372 -0.398 RESID 29 (Y): H 7.358 7.358 7.919 -0.561 RESID 30 (F): N 117.565 117.565 117.658 -0.093 RESID 30 (F): HA 4.507 4.507 4.330 0.177 RESID 30 (F): C 178.507 178.507 178.105 0.402 RESID 30 (F): CA 57.562 57.562 59.676 -2.114 RESID 30 (F): CB 37.623 37.623 38.566 -0.943 RESID 30 (F): H 8.601 8.601 8.249 0.352 RESID 31 (K): N 121.534 121.534 120.800 0.734 RESID 31 (K): HA 4.018 4.018 4.152 -0.134 RESID 31 (K): C 178.751 178.751 179.296 -0.545 RESID 31 (K): CA 59.959 59.959 58.676 1.282 RESID 31 (K): CB 31.704 31.704 32.071 -0.367 RESID 31 (K): H 8.310 8.310 7.662 0.648 RESID 32 (L): N 118.368 118.368 121.518 -3.150 RESID 32 (L): HA 4.126 4.126 4.066 0.060 RESID 32 (L): C 180.636 180.636 178.855 1.781 RESID 32 (L): CA 58.090 58.090 58.318 -0.228 RESID 32 (L): CB 41.297 41.297 42.076 -0.779 RESID 32 (L): H 6.890 6.890 8.213 -1.323 RESID 33 (I): N 118.866 118.866 119.375 -0.509 RESID 33 (I): HA 3.697 3.697 3.695 0.002 RESID 33 (I): C 178.485 178.485 177.390 1.095 RESID 33 (I): CA 63.884 63.884 63.483 0.401 RESID 33 (I): CB 37.514 37.514 37.625 -0.111 RESID 33 (I): H 6.985 6.985 7.957 -0.972 RESID 34 (A): N 121.160 121.160 122.309 -1.149 RESID 34 (A): HA 3.939 3.939 3.797 0.142 RESID 34 (A): C 179.372 179.372 179.273 0.099 RESID 34 (A): CA 55.233 55.233 55.462 -0.229 RESID 34 (A): CB 18.674 18.674 17.977 0.697 RESID 34 (A): H 8.312 8.312 8.330 -0.018 RESID 35 (N): N 116.166 116.166 116.177 -0.011 RESID 35 (N): HA 4.586 4.586 4.594 -0.008 RESID 35 (N): C 173.871 173.871 176.690 -2.819 RESID 35 (N): CA 55.695 55.695 55.892 -0.196 RESID 35 (N): CB 38.131 38.131 38.737 -0.606 RESID 35 (N): H 8.222 8.222 8.136 0.086 RESID 36 (A): N 121.269 121.269 121.162 0.107 RESID 36 (A): HA 4.280 4.280 4.306 -0.026 RESID 36 (A): C 178.507 178.507 178.770 -0.263 RESID 36 (A): CA 54.083 54.083 53.851 0.232 RESID 36 (A): CB 18.911 18.911 18.866 0.045 RESID 36 (A): H 7.397 7.397 7.558 -0.161 RESID 37 (K): N 116.114 116.114 118.842 -2.728 RESID 37 (K): HA 4.306 4.306 4.199 0.107 RESID 37 (K): C 175.401 175.401 177.455 -2.054 RESID 37 (K): CA 56.263 56.263 57.858 -1.595 RESID 37 (K): CB 33.931 33.931 33.161 0.770 RESID 37 (K): H 7.371 7.371 8.276 -0.905 RESID 38 (T): N 113.187 113.187 111.698 1.489 RESID 38 (T): HA 4.300 4.300 4.461 -0.161 RESID 38 (T): C 173.139 173.139 172.701 0.438 RESID 38 (T): CA 61.530 61.530 61.440 0.090 RESID 38 (T): CB 69.468 69.468 69.683 -0.215 RESID 38 (T): H 7.812 7.812 7.712 0.100 RESID 39 (V): N 122.490 122.490 120.320 2.170 RESID 39 (V): HA 4.252 4.252 4.577 -0.325 RESID 39 (V): C 174.869 174.869 174.050 0.819 RESID 39 (V): CA 62.510 62.510 61.068 1.442 RESID 39 (V): CB 32.661 32.661 34.308 -1.647 RESID 39 (V): H 8.091 8.091 7.936 0.155 RESID 40 (E): N 124.998 124.998 125.299 -0.301 RESID 40 (E): HA 4.544 4.544 4.450 0.094 RESID 40 (E): C 174.913 174.913 176.856 -1.943 RESID 40 (E): CA 55.397 55.397 56.907 -1.510 RESID 40 (E): CB 30.497 30.497 31.042 -0.545 RESID 40 (E): H 8.479 8.479 8.885 -0.406 RESID 41 (G): N 107.295 107.295 109.538 -2.243 RESID 41 (G): C 174.558 174.558 174.115 0.443 RESID 41 (G): CA 45.301 45.301 44.983 0.319 RESID 41 (G): H 7.868 7.868 8.059 -0.191 RESID 42 (V): N 120.789 120.789 120.433 0.356 RESID 42 (V): HA 4.384 4.384 4.467 -0.083 RESID 42 (V): C 176.399 176.399 174.646 1.753 RESID 42 (V): CA 62.467 62.467 61.031 1.437 RESID 42 (V): CB 33.393 33.393 34.252 -0.859 RESID 42 (V): H 8.087 8.087 7.906 0.181 RESID 43 (W): N 130.892 130.892 127.022 3.870 RESID 43 (W): HA 5.248 5.248 4.948 0.300 RESID 43 (W): C 176.821 176.821 176.195 0.626 RESID 43 (W): CA 58.026 58.026 56.922 1.105 RESID 43 (W): CB 29.775 29.775 30.837 -1.062 RESID 43 (W): H 9.224 9.224 8.543 0.681 RESID 44 (T): N 114.739 114.739 117.206 -2.467 RESID 44 (T): HA 4.802 4.802 4.839 -0.037 RESID 44 (T): C 171.963 171.963 172.463 -0.500 RESID 44 (T): CA 60.996 60.996 60.598 0.398 RESID 44 (T): CB 72.649 72.649 71.916 0.733 RESID 44 (T): H 9.093 9.093 9.293 -0.200 RESID 45 (Y): N 121.068 121.068 123.361 -2.293 RESID 45 (Y): HA 5.004 5.004 4.990 0.014 RESID 45 (Y): C 173.472 173.472 173.838 -0.366 RESID 45 (Y): CA 57.084 57.084 57.319 -0.235 RESID 45 (Y): CB 41.234 41.234 41.630 -0.396 RESID 45 (Y): H 8.474 8.474 8.637 -0.163 RESID 46 (K): N 128.497 128.497 127.251 1.246 RESID 46 (K): HA 4.333 4.333 4.516 -0.183 RESID 46 (K): C 174.847 174.847 175.856 -1.009 RESID 46 (K): CA 53.972 53.972 54.376 -0.404 RESID 46 (K): CB 33.847 33.847 33.465 0.382 RESID 46 (K): H 7.144 7.144 8.256 -1.112 RESID 47 (D): N 126.400 126.400 124.925 1.475 RESID 47 (D): HA 4.004 4.004 4.726 -0.722 RESID 47 (D): C 179.191 179.191 176.473 2.718 RESID 47 (D): CA 57.428 57.428 55.012 2.416 RESID 47 (D): CB 42.288 42.288 40.465 1.823 RESID 47 (D): H 8.513 8.513 9.089 -0.576 RESID 48 (E): N 118.126 118.126 119.763 -1.637 RESID 48 (E): HA 4.073 4.073 4.302 -0.229 RESID 48 (E): C 176.976 176.976 176.115 0.861 RESID 48 (E): CA 60.040 60.040 58.319 1.720 RESID 48 (E): CB 28.657 28.657 30.535 -1.878 RESID 48 (E): H 9.618 9.618 8.546 1.072 RESID 49 (I): N 105.335 105.335 112.881 -7.546 RESID 49 (I): HA 4.619 4.619 4.327 0.292 RESID 49 (I): C 175.290 175.290 174.461 0.829 RESID 49 (I): CA 60.389 60.389 60.252 0.137 RESID 49 (I): CB 38.341 38.341 38.558 -0.217 RESID 49 (I): H 6.187 6.187 7.651 -1.464 RESID 50 (K): N 124.144 124.144 118.484 5.660 RESID 50 (K): HA 4.173 4.173 3.630 0.543 RESID 50 (K): C 174.159 174.159 174.639 -0.480 RESID 50 (K): CA 55.916 55.916 56.837 -0.921 RESID 50 (K): CB 29.349 29.349 28.784 0.565 RESID 50 (K): H 7.659 7.659 7.939 -0.280 RESID 51 (T): N 109.166 109.166 111.446 -2.280 RESID 51 (T): HA 5.650 5.650 5.076 0.574 RESID 51 (T): C 173.405 173.405 172.999 0.406 RESID 51 (T): CA 62.262 62.262 60.687 1.575 RESID 51 (T): CB 73.271 73.271 71.340 1.931 RESID 51 (T): H 6.843 6.843 7.434 -0.591 RESID 52 (F): N 130.917 130.917 127.718 3.199 RESID 52 (F): HA 5.559 5.559 4.948 0.611 RESID 52 (F): C 173.627 173.627 174.657 -1.030 RESID 52 (F): CA 57.270 57.270 57.210 0.060 RESID 52 (F): CB 42.155 42.155 41.956 0.199 RESID 52 (F): H 10.025 10.025 8.852 1.173 RESID 53 (T): N 117.627 117.627 117.157 0.470 RESID 53 (T): HA 5.217 5.217 4.723 0.494 RESID 53 (T): C 171.586 171.586 172.715 -1.129 RESID 53 (T): CA 61.724 61.724 60.935 0.789 RESID 53 (T): CB 70.567 70.567 71.585 -1.018 RESID 53 (T): H 8.927 8.927 9.543 -0.616 RESID 54 (V): N 124.587 124.587 125.778 -1.191 RESID 54 (V): HA 4.427 4.427 4.079 0.348 RESID 54 (V): C 172.873 172.873 175.501 -2.628 RESID 54 (V): CA 59.619 59.619 60.922 -1.303 RESID 54 (V): CB 32.662 32.662 31.852 0.810 RESID 54 (V): H 8.302 8.302 8.072 0.230 RESID 55 (T): N 124.116 124.116 123.808 0.308 RESID 55 (T): HA 4.769 4.769 4.974 -0.205 RESID 55 (T): C 173.294 173.294 174.134 -0.840 RESID 55 (T): CA 61.698 61.698 61.325 0.373 RESID 55 (T): CB 71.382 71.382 70.220 1.162 RESID 55 (T): H 8.229 8.229 8.330 -0.101 N HA C CA CB H RESID 3 (Y): 0.014 0.400 -0.993 0.452 0.966 -0.383 RESID 4 (K): -4.030 -0.161 -2.279 0.361 -0.702 0.236 RESID 5 (L): 5.110 -0.466 -0.497 -0.780 -1.935 0.614 RESID 6 (I): 3.317 -0.586 -0.804 0.687 -0.911 0.254 RESID 7 (L): -1.471 -0.244 -0.996 -0.399 -2.218 0.654 RESID 8 (N): 4.267 0.073 0.551 -1.002 -2.392 -0.117 RESID 9 (L): -2.882 0.214 0.022 -2.858 -2.211 -0.975 RESID 10 (K): 1.039 -0.397 2.470 4.096 -0.825 0.908 RESID 11 (Q): -4.885 0.271 -0.704 -1.466 0.478 -0.137 RESID 12 (A): -0.961 -0.180 -2.580 1.617 0.529 -0.646 RESID 13 (K): -0.262 0.454 0.141 -0.244 0.585 -0.219 RESID 14 (E): 2.957 0.278 -1.673 -1.090 1.945 -0.648 RESID 15 (E): 0.140 0.016 -1.006 -1.066 1.109 -0.093 RESID 16 (A): -0.547 0.120 -0.538 -0.456 0.851 0.710 RESID 17 (I): -0.371 0.561 0.917 -0.275 2.474 -0.003 RESID 18 (K): -1.670 -0.218 -2.030 0.048 1.960 -0.156 RESID 19 (E): 1.962 -0.060 0.294 -0.001 -0.545 -0.330 RESID 20 (L): 1.354 -0.348 -0.143 -0.374 2.605 0.294 RESID 21 (V): -3.435 0.146 -0.954 0.520 -0.181 -0.495 RESID 22 (D): -1.816 0.074 -0.924 0.304 -0.000 -1.030 RESID 23 (A): 1.024 -1.526 2.093 2.282 -1.907 0.070 RESID 24 (G): -0.677 ----- 1.624 0.281 ----- 0.190 RESID 25 (T): 1.877 -0.052 -0.059 0.407 -0.698 -0.051 RESID 26 (A): 2.267 -0.682 -3.448 -1.500 -0.215 -0.633 RESID 27 (E): 0.815 -1.301 -1.559 0.755 -0.112 0.396 RESID 28 (K): -4.344 -0.509 -0.275 0.411 -0.233 -1.498 RESID 29 (Y): -1.241 -0.073 -0.646 -0.392 -0.398 -0.561 RESID 30 (F): -0.093 0.177 0.402 -2.114 -0.943 0.352 RESID 31 (K): 0.734 -0.134 -0.545 1.282 -0.367 0.648 RESID 32 (L): -3.150 0.060 1.781 -0.228 -0.779 -1.323 RESID 33 (I): -0.509 0.002 1.095 0.401 -0.111 -0.972 RESID 34 (A): -1.149 0.142 0.099 -0.229 0.697 -0.018 RESID 35 (N): -0.011 -0.008 -2.819 -0.196 -0.606 0.086 RESID 36 (A): 0.107 -0.026 -0.263 0.232 0.045 -0.161 RESID 37 (K): -2.728 0.107 -2.054 -1.595 0.770 -0.905 RESID 38 (T): 1.489 -0.161 0.438 0.090 -0.215 0.100 RESID 39 (V): 2.170 -0.325 0.819 1.442 -1.647 0.155 RESID 40 (E): -0.301 0.094 -1.943 -1.510 -0.545 -0.406 RESID 41 (G): -2.243 ----- 0.443 0.319 ----- -0.191 RESID 42 (V): 0.356 -0.083 1.753 1.437 -0.859 0.181 RESID 43 (W): 3.870 0.300 0.626 1.105 -1.062 0.681 RESID 44 (T): -2.467 -0.037 -0.500 0.398 0.733 -0.200 RESID 45 (Y): -2.293 0.014 -0.366 -0.235 -0.396 -0.163 RESID 46 (K): 1.246 -0.183 -1.009 -0.404 0.382 -1.112 RESID 47 (D): 1.475 -0.722 2.718 2.416 1.823 -0.576 RESID 48 (E): -1.637 -0.229 0.861 1.720 -1.878 1.072 RESID 49 (I): -7.546 0.292 0.829 0.137 -0.217 -1.464 RESID 50 (K): 5.660 0.543 -0.480 -0.921 0.565 -0.280 RESID 51 (T): -2.280 0.574 0.406 1.575 1.931 -0.591 RESID 52 (F): 3.199 0.611 -1.030 0.060 0.199 1.173 RESID 53 (T): 0.470 0.494 -1.129 0.789 -1.018 -0.616 RESID 54 (V): -1.191 0.348 -2.628 -1.303 0.810 0.230 RESID 55 (T): 0.308 -0.205 -0.840 0.373 1.162 -0.101 DATA CS_STAT_INFO N RMS: 2.567 ppm Count: 54 Average Difference: 0.098 +/- 2.589 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 52 Average Difference: 0.054 +/- 0.421 ppm DATA CS_STAT_INFO C RMS: 1.373 ppm Count: 54 Average Difference: 0.343 +/- 1.342 ppm DATA CS_STAT_INFO CA RMS: 1.208 ppm Count: 54 Average Difference: -0.132 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 52 Average Difference: 0.074 +/- 1.196 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 54 Average Difference: 0.146 +/- 0.612 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 121.373 2.527 RESID 2 (T): HA 4.311 4.311 4.473 -0.162 RESID 2 (T): C 172.130 172.130 173.387 -1.257 RESID 2 (T): CA 63.855 63.855 62.360 1.495 RESID 2 (T): CB 68.688 68.688 69.471 -0.783 RESID 2 (T): H 8.670 8.670 8.262 0.408 RESID 3 (Y): N 127.206 127.206 126.686 0.520 RESID 3 (Y): HA 5.361 5.361 5.156 0.205 RESID 3 (Y): C 173.427 173.427 174.237 -0.810 RESID 3 (Y): CA 57.953 57.953 57.470 0.483 RESID 3 (Y): CB 43.108 43.108 42.218 0.890 RESID 3 (Y): H 8.657 8.657 8.761 -0.104 RESID 4 (K): N 120.377 120.377 124.190 -3.813 RESID 4 (K): HA 5.401 5.401 5.661 -0.260 RESID 4 (K): C 172.296 172.296 174.550 -2.254 RESID 4 (K): CA 54.660 54.660 54.225 0.435 RESID 4 (K): CB 35.950 35.950 36.956 -1.006 RESID 4 (K): H 8.599 8.599 8.457 0.142 RESID 5 (L): N 126.484 126.484 121.565 4.919 RESID 5 (L): HA 5.023 5.023 5.523 -0.500 RESID 5 (L): C 174.359 174.359 174.673 -0.314 RESID 5 (L): CA 52.537 52.537 53.124 -0.588 RESID 5 (L): CB 44.162 44.162 46.258 -2.096 RESID 5 (L): H 8.781 8.781 8.639 0.142 RESID 6 (I): N 126.235 126.235 122.350 3.885 RESID 6 (I): HA 4.368 4.368 4.647 -0.279 RESID 6 (I): C 173.982 173.982 174.540 -0.558 RESID 6 (I): CA 60.462 60.462 58.715 1.747 RESID 6 (I): CB 38.716 38.716 39.561 -0.845 RESID 6 (I): H 8.895 8.895 8.420 0.475 RESID 7 (L): N 125.986 125.986 127.847 -1.861 RESID 7 (L): HA 4.397 4.397 4.685 -0.288 RESID 7 (L): C 173.915 173.915 175.634 -1.719 RESID 7 (L): CA 53.629 53.629 53.849 -0.220 RESID 7 (L): CB 41.312 41.312 43.252 -1.940 RESID 7 (L): H 8.627 8.627 7.701 0.926 RESID 8 (N): N 125.244 125.244 123.674 1.570 RESID 8 (N): HA 5.070 5.070 5.432 -0.362 RESID 8 (N): C 173.960 173.960 174.443 -0.483 RESID 8 (N): CA 51.813 51.813 52.200 -0.388 RESID 8 (N): CB 37.862 37.862 40.150 -2.288 RESID 8 (N): H 8.762 8.762 8.582 0.180 RESID 9 (L): N 121.294 121.294 125.113 -3.819 RESID 9 (L): HA 4.633 4.633 4.825 -0.192 RESID 9 (L): C 176.821 176.821 176.283 0.538 RESID 9 (L): CA 53.418 53.418 52.305 1.113 RESID 9 (L): CB 41.422 41.422 43.546 -2.124 RESID 9 (L): H 7.409 7.409 8.580 -1.171 RESID 10 (K): N 120.567 120.567 118.571 1.996 RESID 10 (K): HA 3.936 3.936 3.969 -0.033 RESID 10 (K): C 179.217 179.217 178.715 0.502 RESID 10 (K): CA 59.712 59.712 58.749 0.963 RESID 10 (K): CB 31.806 31.806 32.142 -0.336 RESID 10 (K): H 8.935 8.935 8.441 0.494 RESID 11 (Q): N 112.875 112.875 117.588 -4.713 RESID 11 (Q): HA 4.311 4.311 4.179 0.132 RESID 11 (Q): C 174.891 174.891 175.917 -1.026 RESID 11 (Q): CA 55.966 55.966 57.523 -1.557 RESID 11 (Q): CB 29.158 29.158 28.970 0.188 RESID 11 (Q): H 8.296 8.296 8.098 0.198 RESID 12 (A): N 119.661 119.661 116.385 3.276 RESID 12 (A): HA 4.325 4.325 4.470 -0.145 RESID 12 (A): C 173.760 173.760 174.963 -1.203 RESID 12 (A): CA 52.509 52.509 51.479 1.030 RESID 12 (A): CB 21.412 21.412 20.708 0.704 RESID 12 (A): H 6.849 6.849 7.908 -1.059 RESID 13 (K): N 119.342 119.342 119.359 -0.017 RESID 13 (K): HA 5.271 5.271 5.075 0.196 RESID 13 (K): C 175.801 175.801 175.349 0.452 RESID 13 (K): CA 55.135 55.135 54.497 0.638 RESID 13 (K): CB 33.692 33.692 33.823 -0.131 RESID 13 (K): H 8.050 8.050 8.186 -0.136 RESID 14 (E): N 123.266 123.266 122.829 0.437 RESID 14 (E): HA 4.739 4.739 4.526 0.213 RESID 14 (E): C 173.316 173.316 174.798 -1.482 RESID 14 (E): CA 54.842 54.842 55.708 -0.866 RESID 14 (E): CB 34.360 34.360 32.484 1.875 RESID 14 (E): H 8.327 8.327 8.896 -0.569 RESID 15 (E): N 119.898 119.898 119.770 0.128 RESID 15 (E): HA 5.509 5.509 5.396 0.113 RESID 15 (E): C 174.270 174.270 174.873 -0.603 RESID 15 (E): CA 54.655 54.655 54.946 -0.291 RESID 15 (E): CB 34.031 34.031 33.747 0.284 RESID 15 (E): H 8.386 8.386 8.466 -0.080 RESID 16 (A): N 125.415 125.415 123.695 1.720 RESID 16 (A): HA 4.874 4.874 4.666 0.208 RESID 16 (A): C 174.403 174.403 174.681 -0.278 RESID 16 (A): CA 51.364 51.364 52.246 -0.882 RESID 16 (A): CB 22.496 22.496 21.209 1.287 RESID 16 (A): H 8.911 8.911 8.222 0.689 RESID 17 (I): N 117.476 117.476 119.762 -2.286 RESID 17 (I): HA 5.468 5.468 4.663 0.805 RESID 17 (I): C 175.712 175.712 174.733 0.979 RESID 17 (I): CA 59.873 59.873 60.220 -0.347 RESID 17 (I): CB 42.163 42.163 38.950 3.213 RESID 17 (I): H 8.329 8.329 8.371 -0.042 RESID 18 (K): N 125.884 125.884 128.313 -2.429 RESID 18 (K): HA 4.420 4.420 4.666 -0.246 RESID 18 (K): C 172.873 172.873 174.910 -2.037 RESID 18 (K): CA 55.119 55.119 55.115 0.004 RESID 18 (K): CB 37.230 37.230 35.230 2.000 RESID 18 (K): H 9.050 9.050 9.173 -0.123 RESID 19 (E): N 128.105 128.105 125.603 2.502 RESID 19 (E): HA 4.973 4.973 4.756 0.217 RESID 19 (E): C 175.135 175.135 174.798 0.337 RESID 19 (E): CA 55.400 55.400 55.423 -0.023 RESID 19 (E): CB 29.316 29.316 29.591 -0.275 RESID 19 (E): H 8.241 8.241 8.578 -0.337 RESID 20 (L): N 127.206 127.206 125.684 1.522 RESID 20 (L): HA 4.215 4.215 4.617 -0.402 RESID 20 (L): C 177.531 177.531 176.105 1.426 RESID 20 (L): CA 53.206 53.206 53.858 -0.652 RESID 20 (L): CB 45.684 45.684 43.854 1.830 RESID 20 (L): H 8.563 8.563 8.257 0.306 RESID 21 (V): N 116.204 116.204 119.866 -3.662 RESID 21 (V): HA 4.014 4.014 4.210 -0.196 RESID 21 (V): C 175.002 175.002 175.160 -0.158 RESID 21 (V): CA 65.334 65.334 62.183 3.151 RESID 21 (V): CB 31.927 31.927 32.006 -0.079 RESID 21 (V): H 8.094 8.094 8.194 -0.100 RESID 22 (D): N 114.375 114.375 119.618 -5.243 RESID 22 (D): HA 4.838 4.838 4.669 0.169 RESID 22 (D): C 174.536 174.536 175.307 -0.771 RESID 22 (D): CA 53.147 53.147 54.240 -1.093 RESID 22 (D): CB 42.692 42.692 43.528 -0.835 RESID 22 (D): H 6.862 6.862 7.529 -0.667 RESID 23 (A): N 121.084 121.084 125.735 -4.651 RESID 23 (A): HA 3.000 3.000 4.252 -1.252 RESID 23 (A): C 180.082 180.082 178.274 1.808 RESID 23 (A): CA 54.843 54.843 53.715 1.128 RESID 23 (A): CB 17.620 17.620 19.254 -1.634 RESID 23 (A): H 8.389 8.389 8.567 -0.178 RESID 24 (G): N 108.035 108.035 107.155 0.880 RESID 24 (G): C 176.910 176.910 175.847 1.063 RESID 24 (G): CA 47.033 47.033 46.676 0.357 RESID 24 (G): H 8.391 8.391 8.374 0.017 RESID 25 (T): N 120.237 120.237 119.706 0.531 RESID 25 (T): HA 4.000 4.000 3.870 0.130 RESID 25 (T): C 176.555 176.555 176.423 0.132 RESID 25 (T): CA 66.900 66.900 67.248 -0.348 RESID 25 (T): CB 68.095 68.095 68.670 -0.575 RESID 25 (T): H 8.071 8.071 7.680 0.391 RESID 26 (A): N 124.685 124.685 122.314 2.371 RESID 26 (A): HA 3.461 3.461 3.909 -0.448 RESID 26 (A): C 175.734 175.734 178.898 -3.164 RESID 26 (A): CA 52.843 52.843 54.722 -1.879 RESID 26 (A): CB 17.402 17.402 17.759 -0.357 RESID 26 (A): H 7.444 7.444 7.517 -0.073 RESID 27 (E): N 119.278 119.278 118.492 0.786 RESID 27 (E): HA 2.797 2.797 4.042 -1.245 RESID 27 (E): C 177.131 177.131 178.873 -1.742 RESID 27 (E): CA 60.137 60.137 59.410 0.728 RESID 27 (E): CB 29.227 29.227 29.350 -0.123 RESID 27 (E): H 8.121 8.121 7.571 0.550 RESID 28 (K): N 115.377 115.377 119.354 -3.977 RESID 28 (K): HA 3.640 3.640 4.146 -0.506 RESID 28 (K): C 178.640 178.640 178.917 -0.277 RESID 28 (K): CA 59.851 59.851 58.978 0.873 RESID 28 (K): CB 32.406 32.406 32.440 -0.034 RESID 28 (K): H 6.847 6.847 8.182 -1.335 RESID 29 (Y): N 119.713 119.713 121.446 -1.733 RESID 29 (Y): HA 4.109 4.109 4.159 -0.050 RESID 29 (Y): C 177.619 177.619 178.127 -0.508 RESID 29 (Y): CA 61.273 61.273 61.959 -0.686 RESID 29 (Y): CB 37.974 37.974 38.422 -0.448 RESID 29 (Y): H 7.358 7.358 8.183 -0.825 RESID 30 (F): N 117.565 117.565 117.236 0.329 RESID 30 (F): HA 4.507 4.507 4.393 0.114 RESID 30 (F): C 178.507 178.507 178.131 0.376 RESID 30 (F): CA 57.562 57.562 59.518 -1.956 RESID 30 (F): CB 37.623 37.623 38.525 -0.902 RESID 30 (F): H 8.601 8.601 8.375 0.226 RESID 31 (K): N 121.534 121.534 120.727 0.807 RESID 31 (K): HA 4.018 4.018 4.234 -0.216 RESID 31 (K): C 178.751 178.751 179.385 -0.634 RESID 31 (K): CA 59.959 59.959 59.562 0.397 RESID 31 (K): CB 31.704 31.704 32.305 -0.601 RESID 31 (K): H 8.310 8.310 7.644 0.666 RESID 32 (L): N 118.368 118.368 121.349 -2.981 RESID 32 (L): HA 4.126 4.126 4.037 0.089 RESID 32 (L): C 180.636 180.636 178.706 1.930 RESID 32 (L): CA 58.090 58.090 58.305 -0.215 RESID 32 (L): CB 41.297 41.297 42.115 -0.818 RESID 32 (L): H 6.890 6.890 8.032 -1.142 RESID 33 (I): N 118.866 118.866 119.740 -0.874 RESID 33 (I): HA 3.697 3.697 3.640 0.057 RESID 33 (I): C 178.485 178.485 177.445 1.040 RESID 33 (I): CA 63.884 63.884 63.616 0.268 RESID 33 (I): CB 37.514 37.514 37.727 -0.214 RESID 33 (I): H 6.985 6.985 7.798 -0.813 RESID 34 (A): N 121.160 121.160 121.726 -0.566 RESID 34 (A): HA 3.939 3.939 3.829 0.110 RESID 34 (A): C 179.372 179.372 179.352 0.020 RESID 34 (A): CA 55.233 55.233 55.573 -0.340 RESID 34 (A): CB 18.674 18.674 18.071 0.603 RESID 34 (A): H 8.312 8.312 8.288 0.024 RESID 35 (N): N 116.166 116.166 115.231 0.935 RESID 35 (N): HA 4.586 4.586 4.554 0.032 RESID 35 (N): C 173.871 173.871 176.432 -2.561 RESID 35 (N): CA 55.695 55.695 55.757 -0.062 RESID 35 (N): CB 38.131 38.131 38.244 -0.113 RESID 35 (N): H 8.222 8.222 7.930 0.292 RESID 36 (A): N 121.269 121.269 120.811 0.458 RESID 36 (A): HA 4.280 4.280 4.347 -0.067 RESID 36 (A): C 178.507 178.507 178.542 -0.035 RESID 36 (A): CA 54.083 54.083 53.557 0.526 RESID 36 (A): CB 18.911 18.911 19.176 -0.265 RESID 36 (A): H 7.397 7.397 7.355 0.042 RESID 37 (K): N 116.114 116.114 118.879 -2.765 RESID 37 (K): HA 4.306 4.306 4.248 0.058 RESID 37 (K): C 175.401 175.401 177.321 -1.920 RESID 37 (K): CA 56.263 56.263 57.917 -1.655 RESID 37 (K): CB 33.931 33.931 33.469 0.462 RESID 37 (K): H 7.371 7.371 8.110 -0.739 RESID 38 (T): N 113.187 113.187 113.271 -0.084 RESID 38 (T): HA 4.300 4.300 4.500 -0.200 RESID 38 (T): C 173.139 173.139 173.073 0.066 RESID 38 (T): CA 61.530 61.530 61.971 -0.441 RESID 38 (T): CB 69.468 69.468 71.223 -1.755 RESID 38 (T): H 7.812 7.812 7.954 -0.142 RESID 39 (V): N 122.490 122.490 119.152 3.338 RESID 39 (V): HA 4.252 4.252 4.564 -0.312 RESID 39 (V): C 174.869 174.869 174.607 0.262 RESID 39 (V): CA 62.510 62.510 61.780 0.730 RESID 39 (V): CB 32.661 32.661 32.796 -0.135 RESID 39 (V): H 8.091 8.091 8.219 -0.128 RESID 40 (E): N 124.998 124.998 125.963 -0.965 RESID 40 (E): HA 4.544 4.544 4.605 -0.061 RESID 40 (E): C 174.913 174.913 176.139 -1.226 RESID 40 (E): CA 55.397 55.397 56.208 -0.811 RESID 40 (E): CB 30.497 30.497 30.932 -0.435 RESID 40 (E): H 8.479 8.479 8.538 -0.059 RESID 41 (G): N 107.295 107.295 110.909 -3.614 RESID 41 (G): C 174.558 174.558 172.504 2.054 RESID 41 (G): CA 45.301 45.301 45.474 -0.173 RESID 41 (G): H 7.868 7.868 8.091 -0.223 RESID 42 (V): N 120.789 120.789 122.889 -2.100 RESID 42 (V): HA 4.384 4.384 4.630 -0.246 RESID 42 (V): C 176.399 176.399 174.107 2.292 RESID 42 (V): CA 62.467 62.467 60.046 2.421 RESID 42 (V): CB 33.393 33.393 34.644 -1.251 RESID 42 (V): H 8.087 8.087 8.073 0.014 RESID 43 (W): N 130.892 130.892 127.272 3.620 RESID 43 (W): HA 5.248 5.248 5.022 0.226 RESID 43 (W): C 176.821 176.821 176.130 0.691 RESID 43 (W): CA 58.026 58.026 56.069 1.957 RESID 43 (W): CB 29.775 29.775 30.337 -0.562 RESID 43 (W): H 9.224 9.224 8.530 0.694 RESID 44 (T): N 114.739 114.739 117.063 -2.324 RESID 44 (T): HA 4.802 4.802 4.721 0.081 RESID 44 (T): C 171.963 171.963 172.806 -0.843 RESID 44 (T): CA 60.996 60.996 60.249 0.747 RESID 44 (T): CB 72.649 72.649 70.863 1.786 RESID 44 (T): H 9.093 9.093 8.374 0.719 RESID 45 (Y): N 121.068 121.068 121.989 -0.921 RESID 45 (Y): HA 5.004 5.004 4.945 0.059 RESID 45 (Y): C 173.472 173.472 174.044 -0.572 RESID 45 (Y): CA 57.084 57.084 57.173 -0.089 RESID 45 (Y): CB 41.234 41.234 41.344 -0.110 RESID 45 (Y): H 8.474 8.474 8.427 0.047 RESID 46 (K): N 128.497 128.497 127.667 0.830 RESID 46 (K): HA 4.333 4.333 4.401 -0.068 RESID 46 (K): C 174.847 174.847 175.379 -0.532 RESID 46 (K): CA 53.972 53.972 55.107 -1.135 RESID 46 (K): CB 33.847 33.847 33.052 0.795 RESID 46 (K): H 7.144 7.144 8.185 -1.041 RESID 47 (D): N 126.400 126.400 124.829 1.571 RESID 47 (D): HA 4.004 4.004 4.425 -0.421 RESID 47 (D): C 179.191 179.191 176.157 3.034 RESID 47 (D): CA 57.428 57.428 54.995 2.433 RESID 47 (D): CB 42.288 42.288 41.159 1.129 RESID 47 (D): H 8.513 8.513 8.723 -0.210 RESID 48 (E): N 118.126 118.126 117.944 0.182 RESID 48 (E): HA 4.073 4.073 4.163 -0.090 RESID 48 (E): C 176.976 176.976 176.549 0.427 RESID 48 (E): CA 60.040 60.040 58.003 2.037 RESID 48 (E): CB 28.657 28.657 30.161 -1.504 RESID 48 (E): H 9.618 9.618 8.242 1.376 RESID 49 (I): N 105.335 105.335 110.207 -4.872 RESID 49 (I): HA 4.619 4.619 4.345 0.274 RESID 49 (I): C 175.290 175.290 174.036 1.254 RESID 49 (I): CA 60.389 60.389 60.111 0.278 RESID 49 (I): CB 38.341 38.341 38.733 -0.392 RESID 49 (I): H 6.187 6.187 7.184 -0.997 RESID 50 (K): N 124.144 124.144 118.453 5.691 RESID 50 (K): HA 4.173 4.173 3.569 0.604 RESID 50 (K): C 174.159 174.159 174.285 -0.126 RESID 50 (K): CA 55.916 55.916 56.902 -0.986 RESID 50 (K): CB 29.349 29.349 28.510 0.839 RESID 50 (K): H 7.659 7.659 7.636 0.023 RESID 51 (T): N 109.166 109.166 116.839 -7.673 RESID 51 (T): HA 5.650 5.650 5.075 0.575 RESID 51 (T): C 173.405 173.405 173.052 0.353 RESID 51 (T): CA 62.262 62.262 61.924 0.338 RESID 51 (T): CB 73.271 73.271 71.157 2.114 RESID 51 (T): H 6.843 6.843 7.544 -0.701 RESID 52 (F): N 130.917 130.917 128.865 2.052 RESID 52 (F): HA 5.559 5.559 5.044 0.515 RESID 52 (F): C 173.627 173.627 174.726 -1.099 RESID 52 (F): CA 57.270 57.270 56.907 0.363 RESID 52 (F): CB 42.155 42.155 41.709 0.445 RESID 52 (F): H 10.025 10.025 8.799 1.226 RESID 53 (T): N 117.627 117.627 115.015 2.612 RESID 53 (T): HA 5.217 5.217 4.966 0.251 RESID 53 (T): C 171.586 171.586 172.841 -1.255 RESID 53 (T): CA 61.724 61.724 60.334 1.390 RESID 53 (T): CB 70.567 70.567 72.263 -1.696 RESID 53 (T): H 8.927 8.927 9.133 -0.206 RESID 54 (V): N 124.587 124.587 123.391 1.196 RESID 54 (V): HA 4.427 4.427 4.053 0.374 RESID 54 (V): C 172.873 172.873 175.325 -2.452 RESID 54 (V): CA 59.619 59.619 60.676 -1.057 RESID 54 (V): CB 32.662 32.662 32.213 0.449 RESID 54 (V): H 8.302 8.302 8.323 -0.021 RESID 55 (T): N 124.116 124.116 122.729 1.387 RESID 55 (T): HA 4.769 4.769 4.926 -0.157 RESID 55 (T): C 173.294 173.294 174.928 -1.634 RESID 55 (T): CA 61.698 61.698 60.770 0.928 RESID 55 (T): CB 71.382 71.382 70.540 0.842 RESID 55 (T): H 8.229 8.229 8.002 0.227 N HA C CA CB H RESID 3 (Y): 0.520 0.205 -0.810 0.483 0.890 -0.104 RESID 4 (K): -3.813 -0.260 -2.254 0.435 -1.006 0.142 RESID 5 (L): 4.919 -0.500 -0.314 -0.588 -2.096 0.142 RESID 6 (I): 3.885 -0.279 -0.558 1.747 -0.845 0.475 RESID 7 (L): -1.861 -0.288 -1.719 -0.220 -1.940 0.926 RESID 8 (N): 1.570 -0.362 -0.483 -0.388 -2.288 0.180 RESID 9 (L): -3.819 -0.192 0.538 1.113 -2.124 -1.171 RESID 10 (K): 1.996 -0.033 0.502 0.963 -0.336 0.494 RESID 11 (Q): -4.713 0.132 -1.026 -1.557 0.188 0.198 RESID 12 (A): 3.276 -0.145 -1.203 1.030 0.704 -1.059 RESID 13 (K): -0.017 0.196 0.452 0.638 -0.131 -0.136 RESID 14 (E): 0.437 0.213 -1.482 -0.866 1.875 -0.569 RESID 15 (E): 0.128 0.113 -0.603 -0.291 0.284 -0.080 RESID 16 (A): 1.720 0.208 -0.278 -0.882 1.287 0.689 RESID 17 (I): -2.286 0.805 0.979 -0.347 3.213 -0.042 RESID 18 (K): -2.429 -0.246 -2.037 0.004 2.000 -0.123 RESID 19 (E): 2.502 0.217 0.337 -0.023 -0.275 -0.337 RESID 20 (L): 1.522 -0.402 1.426 -0.652 1.830 0.306 RESID 21 (V): -3.662 -0.196 -0.158 3.151 -0.079 -0.100 RESID 22 (D): -5.243 0.169 -0.771 -1.093 -0.835 -0.667 RESID 23 (A): -4.651 -1.252 1.808 1.128 -1.634 -0.178 RESID 24 (G): 0.880 ----- 1.063 0.357 ----- 0.017 RESID 25 (T): 0.531 0.130 0.132 -0.348 -0.575 0.391 RESID 26 (A): 2.371 -0.448 -3.164 -1.879 -0.357 -0.073 RESID 27 (E): 0.786 -1.245 -1.742 0.728 -0.123 0.550 RESID 28 (K): -3.977 -0.506 -0.277 0.873 -0.034 -1.335 RESID 29 (Y): -1.733 -0.050 -0.508 -0.686 -0.448 -0.825 RESID 30 (F): 0.329 0.114 0.376 -1.956 -0.902 0.226 RESID 31 (K): 0.807 -0.216 -0.634 0.397 -0.601 0.666 RESID 32 (L): -2.981 0.089 1.930 -0.215 -0.818 -1.142 RESID 33 (I): -0.874 0.057 1.040 0.268 -0.214 -0.813 RESID 34 (A): -0.566 0.110 0.020 -0.340 0.603 0.024 RESID 35 (N): 0.935 0.032 -2.561 -0.062 -0.113 0.292 RESID 36 (A): 0.458 -0.067 -0.035 0.526 -0.265 0.042 RESID 37 (K): -2.765 0.058 -1.920 -1.655 0.462 -0.739 RESID 38 (T): -0.084 -0.200 0.066 -0.441 -1.755 -0.142 RESID 39 (V): 3.338 -0.312 0.262 0.730 -0.135 -0.128 RESID 40 (E): -0.965 -0.061 -1.226 -0.811 -0.435 -0.059 RESID 41 (G): -3.614 ----- 2.054 -0.173 ----- -0.223 RESID 42 (V): -2.100 -0.246 2.292 2.421 -1.251 0.014 RESID 43 (W): 3.620 0.226 0.691 1.957 -0.562 0.694 RESID 44 (T): -2.324 0.081 -0.843 0.747 1.786 0.719 RESID 45 (Y): -0.921 0.059 -0.572 -0.089 -0.110 0.047 RESID 46 (K): 0.830 -0.068 -0.532 -1.135 0.795 -1.041 RESID 47 (D): 1.571 -0.421 3.034 2.433 1.129 -0.210 RESID 48 (E): 0.182 -0.090 0.427 2.037 -1.504 1.376 RESID 49 (I): -4.872 0.274 1.254 0.278 -0.392 -0.997 RESID 50 (K): 5.691 0.604 -0.126 -0.986 0.839 0.023 RESID 51 (T): -7.673 0.575 0.353 0.338 2.114 -0.701 RESID 52 (F): 2.052 0.515 -1.099 0.363 0.445 1.226 RESID 53 (T): 2.612 0.251 -1.255 1.390 -1.696 -0.206 RESID 54 (V): 1.196 0.374 -2.452 -1.057 0.449 -0.021 RESID 55 (T): 1.387 -0.157 -1.634 0.928 0.842 0.227 DATA CS_STAT_INFO N RMS: 2.823 ppm Count: 54 Average Difference: 0.247 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 52 Average Difference: 0.050 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 1.316 ppm Count: 54 Average Difference: 0.268 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.121 ppm Count: 54 Average Difference: -0.189 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 52 Average Difference: 0.095 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 54 Average Difference: 0.050 +/- 0.594 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 124.074 -0.174 RESID 2 (T): HA 4.311 4.311 4.403 -0.092 RESID 2 (T): C 172.130 172.130 173.551 -1.421 RESID 2 (T): CA 63.855 63.855 63.264 0.591 RESID 2 (T): CB 68.688 68.688 68.938 -0.250 RESID 2 (T): H 8.670 8.670 8.512 0.158 RESID 3 (Y): N 127.206 127.206 127.802 -0.596 RESID 3 (Y): HA 5.361 5.361 5.251 0.110 RESID 3 (Y): C 173.427 173.427 174.895 -1.468 RESID 3 (Y): CA 57.953 57.953 57.191 0.762 RESID 3 (Y): CB 43.108 43.108 42.434 0.674 RESID 3 (Y): H 8.657 8.657 8.960 -0.303 RESID 4 (K): N 120.377 120.377 125.027 -4.650 RESID 4 (K): HA 5.401 5.401 5.335 0.066 RESID 4 (K): C 172.296 172.296 175.105 -2.809 RESID 4 (K): CA 54.660 54.660 55.377 -0.717 RESID 4 (K): CB 35.950 35.950 35.765 0.185 RESID 4 (K): H 8.599 8.599 8.392 0.207 RESID 5 (L): N 126.484 126.484 122.767 3.717 RESID 5 (L): HA 5.023 5.023 5.500 -0.477 RESID 5 (L): C 174.359 174.359 174.795 -0.436 RESID 5 (L): CA 52.537 52.537 53.214 -0.677 RESID 5 (L): CB 44.162 44.162 45.821 -1.659 RESID 5 (L): H 8.781 8.781 8.779 0.002 RESID 6 (I): N 126.235 126.235 122.775 3.460 RESID 6 (I): HA 4.368 4.368 4.755 -0.387 RESID 6 (I): C 173.982 173.982 174.609 -0.627 RESID 6 (I): CA 60.462 60.462 59.843 0.619 RESID 6 (I): CB 38.716 38.716 40.177 -1.461 RESID 6 (I): H 8.895 8.895 8.533 0.362 RESID 7 (L): N 125.986 125.986 127.949 -1.963 RESID 7 (L): HA 4.397 4.397 4.686 -0.289 RESID 7 (L): C 173.915 173.915 175.435 -1.520 RESID 7 (L): CA 53.629 53.629 53.746 -0.117 RESID 7 (L): CB 41.312 41.312 42.992 -1.679 RESID 7 (L): H 8.627 8.627 7.740 0.887 RESID 8 (N): N 125.244 125.244 122.428 2.816 RESID 8 (N): HA 5.070 5.070 5.156 -0.086 RESID 8 (N): C 173.960 173.960 173.629 0.331 RESID 8 (N): CA 51.813 51.813 52.426 -0.613 RESID 8 (N): CB 37.862 37.862 40.306 -2.445 RESID 8 (N): H 8.762 8.762 8.462 0.300 RESID 9 (L): N 121.294 121.294 121.013 0.281 RESID 9 (L): HA 4.633 4.633 4.719 -0.086 RESID 9 (L): C 176.821 176.821 175.658 1.163 RESID 9 (L): CA 53.418 53.418 53.276 0.142 RESID 9 (L): CB 41.422 41.422 43.759 -2.337 RESID 9 (L): H 7.409 7.409 8.145 -0.736 RESID 10 (K): N 120.567 120.567 118.308 2.259 RESID 10 (K): HA 3.936 3.936 4.354 -0.418 RESID 10 (K): C 179.217 179.217 175.996 3.221 RESID 10 (K): CA 59.712 59.712 57.038 2.674 RESID 10 (K): CB 31.806 31.806 32.733 -0.928 RESID 10 (K): H 8.935 8.935 8.319 0.616 RESID 11 (Q): N 112.875 112.875 117.406 -4.531 RESID 11 (Q): HA 4.311 4.311 4.428 -0.117 RESID 11 (Q): C 174.891 174.891 174.187 0.704 RESID 11 (Q): CA 55.966 55.966 56.343 -0.377 RESID 11 (Q): CB 29.158 29.158 31.266 -2.108 RESID 11 (Q): H 8.296 8.296 7.945 0.351 RESID 12 (A): N 119.661 119.661 121.185 -1.524 RESID 12 (A): HA 4.325 4.325 4.404 -0.079 RESID 12 (A): C 173.760 173.760 175.048 -1.288 RESID 12 (A): CA 52.509 52.509 51.573 0.936 RESID 12 (A): CB 21.412 21.412 20.596 0.816 RESID 12 (A): H 6.849 6.849 7.510 -0.661 RESID 13 (K): N 119.342 119.342 121.129 -1.787 RESID 13 (K): HA 5.271 5.271 4.658 0.613 RESID 13 (K): C 175.801 175.801 175.951 -0.150 RESID 13 (K): CA 55.135 55.135 55.461 -0.326 RESID 13 (K): CB 33.692 33.692 33.749 -0.057 RESID 13 (K): H 8.050 8.050 8.239 -0.189 RESID 14 (E): N 123.266 123.266 122.299 0.967 RESID 14 (E): HA 4.739 4.739 4.481 0.258 RESID 14 (E): C 173.316 173.316 175.447 -2.131 RESID 14 (E): CA 54.842 54.842 55.072 -0.230 RESID 14 (E): CB 34.360 34.360 31.991 2.369 RESID 14 (E): H 8.327 8.327 8.966 -0.639 RESID 15 (E): N 119.898 119.898 119.699 0.199 RESID 15 (E): HA 5.509 5.509 5.419 0.090 RESID 15 (E): C 174.270 174.270 174.955 -0.685 RESID 15 (E): CA 54.655 54.655 55.605 -0.950 RESID 15 (E): CB 34.031 34.031 33.599 0.432 RESID 15 (E): H 8.386 8.386 8.512 -0.126 RESID 16 (A): N 125.415 125.415 125.692 -0.277 RESID 16 (A): HA 4.874 4.874 4.557 0.317 RESID 16 (A): C 174.403 174.403 174.803 -0.400 RESID 16 (A): CA 51.364 51.364 52.106 -0.743 RESID 16 (A): CB 22.496 22.496 21.215 1.281 RESID 16 (A): H 8.911 8.911 8.265 0.646 RESID 17 (I): N 117.476 117.476 120.484 -3.008 RESID 17 (I): HA 5.468 5.468 4.937 0.531 RESID 17 (I): C 175.712 175.712 175.415 0.297 RESID 17 (I): CA 59.873 59.873 60.538 -0.666 RESID 17 (I): CB 42.163 42.163 40.209 1.954 RESID 17 (I): H 8.329 8.329 8.403 -0.074 RESID 18 (K): N 125.884 125.884 127.683 -1.799 RESID 18 (K): HA 4.420 4.420 4.780 -0.360 RESID 18 (K): C 172.873 172.873 174.747 -1.874 RESID 18 (K): CA 55.119 55.119 54.801 0.318 RESID 18 (K): CB 37.230 37.230 35.829 1.401 RESID 18 (K): H 9.050 9.050 9.413 -0.363 RESID 19 (E): N 128.105 128.105 125.391 2.714 RESID 19 (E): HA 4.973 4.973 4.956 0.017 RESID 19 (E): C 175.135 175.135 175.387 -0.252 RESID 19 (E): CA 55.400 55.400 55.496 -0.096 RESID 19 (E): CB 29.316 29.316 29.749 -0.433 RESID 19 (E): H 8.241 8.241 8.638 -0.397 RESID 20 (L): N 127.206 127.206 126.292 0.914 RESID 20 (L): HA 4.215 4.215 4.620 -0.405 RESID 20 (L): C 177.531 177.531 176.532 0.999 RESID 20 (L): CA 53.206 53.206 54.214 -1.008 RESID 20 (L): CB 45.684 45.684 43.986 1.698 RESID 20 (L): H 8.563 8.563 8.313 0.250 RESID 21 (V): N 116.204 116.204 119.628 -3.424 RESID 21 (V): HA 4.014 4.014 4.073 -0.059 RESID 21 (V): C 175.002 175.002 174.355 0.647 RESID 21 (V): CA 65.334 65.334 62.318 3.017 RESID 21 (V): CB 31.927 31.927 32.518 -0.591 RESID 21 (V): H 8.094 8.094 8.462 -0.368 RESID 22 (D): N 114.375 114.375 118.296 -3.921 RESID 22 (D): HA 4.838 4.838 4.617 0.221 RESID 22 (D): C 174.536 174.536 175.247 -0.711 RESID 22 (D): CA 53.147 53.147 54.371 -1.224 RESID 22 (D): CB 42.692 42.692 43.297 -0.605 RESID 22 (D): H 6.862 6.862 7.505 -0.643 RESID 23 (A): N 121.084 121.084 125.612 -4.528 RESID 23 (A): HA 3.000 3.000 4.272 -1.272 RESID 23 (A): C 180.082 180.082 178.273 1.809 RESID 23 (A): CA 54.843 54.843 54.006 0.837 RESID 23 (A): CB 17.620 17.620 19.159 -1.539 RESID 23 (A): H 8.389 8.389 8.655 -0.266 RESID 24 (G): N 108.035 108.035 107.453 0.582 RESID 24 (G): C 176.910 176.910 175.629 1.281 RESID 24 (G): CA 47.033 47.033 46.545 0.488 RESID 24 (G): H 8.391 8.391 8.757 -0.366 RESID 25 (T): N 120.237 120.237 116.434 3.803 RESID 25 (T): HA 4.000 4.000 3.927 0.073 RESID 25 (T): C 176.555 176.555 176.508 0.047 RESID 25 (T): CA 66.900 66.900 65.912 0.988 RESID 25 (T): CB 68.095 68.095 68.640 -0.545 RESID 25 (T): H 8.071 8.071 7.694 0.377 RESID 26 (A): N 124.685 124.685 123.200 1.485 RESID 26 (A): HA 3.461 3.461 3.898 -0.437 RESID 26 (A): C 175.734 175.734 178.817 -3.083 RESID 26 (A): CA 52.843 52.843 54.638 -1.795 RESID 26 (A): CB 17.402 17.402 17.875 -0.473 RESID 26 (A): H 7.444 7.444 7.713 -0.269 RESID 27 (E): N 119.278 119.278 117.699 1.579 RESID 27 (E): HA 2.797 2.797 4.007 -1.210 RESID 27 (E): C 177.131 177.131 178.769 -1.638 RESID 27 (E): CA 60.137 60.137 58.565 1.572 RESID 27 (E): CB 29.227 29.227 29.226 0.001 RESID 27 (E): H 8.121 8.121 7.382 0.739 RESID 28 (K): N 115.377 115.377 120.626 -5.249 RESID 28 (K): HA 3.640 3.640 4.036 -0.396 RESID 28 (K): C 178.640 178.640 178.907 -0.267 RESID 28 (K): CA 59.851 59.851 59.474 0.377 RESID 28 (K): CB 32.406 32.406 32.457 -0.051 RESID 28 (K): H 6.847 6.847 8.382 -1.535 RESID 29 (Y): N 119.713 119.713 120.578 -0.865 RESID 29 (Y): HA 4.109 4.109 4.155 -0.046 RESID 29 (Y): C 177.619 177.619 178.038 -0.419 RESID 29 (Y): CA 61.273 61.273 62.123 -0.850 RESID 29 (Y): CB 37.974 37.974 38.659 -0.685 RESID 29 (Y): H 7.358 7.358 8.069 -0.711 RESID 30 (F): N 117.565 117.565 117.080 0.485 RESID 30 (F): HA 4.507 4.507 4.294 0.213 RESID 30 (F): C 178.507 178.507 178.272 0.235 RESID 30 (F): CA 57.562 57.562 59.873 -2.311 RESID 30 (F): CB 37.623 37.623 38.410 -0.787 RESID 30 (F): H 8.601 8.601 8.084 0.517 RESID 31 (K): N 121.534 121.534 120.332 1.202 RESID 31 (K): HA 4.018 4.018 4.163 -0.145 RESID 31 (K): C 178.751 178.751 178.830 -0.079 RESID 31 (K): CA 59.959 59.959 60.001 -0.042 RESID 31 (K): CB 31.704 31.704 32.339 -0.635 RESID 31 (K): H 8.310 8.310 7.820 0.490 RESID 32 (L): N 118.368 118.368 121.366 -2.998 RESID 32 (L): HA 4.126 4.126 3.967 0.159 RESID 32 (L): C 180.636 180.636 178.823 1.813 RESID 32 (L): CA 58.090 58.090 58.384 -0.294 RESID 32 (L): CB 41.297 41.297 41.606 -0.309 RESID 32 (L): H 6.890 6.890 8.253 -1.363 RESID 33 (I): N 118.866 118.866 119.175 -0.309 RESID 33 (I): HA 3.697 3.697 3.627 0.070 RESID 33 (I): C 178.485 178.485 177.398 1.087 RESID 33 (I): CA 63.884 63.884 63.768 0.116 RESID 33 (I): CB 37.514 37.514 37.624 -0.111 RESID 33 (I): H 6.985 6.985 7.750 -0.765 RESID 34 (A): N 121.160 121.160 121.425 -0.265 RESID 34 (A): HA 3.939 3.939 3.946 -0.007 RESID 34 (A): C 179.372 179.372 179.486 -0.114 RESID 34 (A): CA 55.233 55.233 55.134 0.099 RESID 34 (A): CB 18.674 18.674 18.183 0.491 RESID 34 (A): H 8.312 8.312 7.704 0.608 RESID 35 (N): N 116.166 116.166 116.583 -0.417 RESID 35 (N): HA 4.586 4.586 4.561 0.025 RESID 35 (N): C 173.871 173.871 176.635 -2.764 RESID 35 (N): CA 55.695 55.695 56.084 -0.389 RESID 35 (N): CB 38.131 38.131 38.693 -0.562 RESID 35 (N): H 8.222 8.222 8.418 -0.196 RESID 36 (A): N 121.269 121.269 120.377 0.892 RESID 36 (A): HA 4.280 4.280 4.411 -0.131 RESID 36 (A): C 178.507 178.507 178.456 0.051 RESID 36 (A): CA 54.083 54.083 53.368 0.715 RESID 36 (A): CB 18.911 18.911 19.176 -0.265 RESID 36 (A): H 7.397 7.397 7.595 -0.198 RESID 37 (K): N 116.114 116.114 118.751 -2.637 RESID 37 (K): HA 4.306 4.306 4.225 0.081 RESID 37 (K): C 175.401 175.401 177.270 -1.869 RESID 37 (K): CA 56.263 56.263 57.580 -1.317 RESID 37 (K): CB 33.931 33.931 33.188 0.743 RESID 37 (K): H 7.371 7.371 8.089 -0.718 RESID 38 (T): N 113.187 113.187 113.935 -0.748 RESID 38 (T): HA 4.300 4.300 4.532 -0.232 RESID 38 (T): C 173.139 173.139 173.098 0.041 RESID 38 (T): CA 61.530 61.530 61.469 0.061 RESID 38 (T): CB 69.468 69.468 70.689 -1.220 RESID 38 (T): H 7.812 7.812 7.933 -0.121 RESID 39 (V): N 122.490 122.490 119.139 3.351 RESID 39 (V): HA 4.252 4.252 4.643 -0.391 RESID 39 (V): C 174.869 174.869 174.528 0.341 RESID 39 (V): CA 62.510 62.510 62.653 -0.143 RESID 39 (V): CB 32.661 32.661 33.289 -0.628 RESID 39 (V): H 8.091 8.091 8.281 -0.190 RESID 40 (E): N 124.998 124.998 125.398 -0.400 RESID 40 (E): HA 4.544 4.544 4.383 0.161 RESID 40 (E): C 174.913 174.913 176.609 -1.696 RESID 40 (E): CA 55.397 55.397 56.561 -1.164 RESID 40 (E): CB 30.497 30.497 31.214 -0.717 RESID 40 (E): H 8.479 8.479 8.932 -0.453 RESID 41 (G): N 107.295 107.295 109.696 -2.401 RESID 41 (G): C 174.558 174.558 174.061 0.497 RESID 41 (G): CA 45.301 45.301 45.006 0.295 RESID 41 (G): H 7.868 7.868 8.152 -0.284 RESID 42 (V): N 120.789 120.789 120.167 0.622 RESID 42 (V): HA 4.384 4.384 4.559 -0.175 RESID 42 (V): C 176.399 176.399 174.616 1.783 RESID 42 (V): CA 62.467 62.467 60.614 1.853 RESID 42 (V): CB 33.393 33.393 35.245 -1.852 RESID 42 (V): H 8.087 8.087 7.782 0.305 RESID 43 (W): N 130.892 130.892 126.904 3.988 RESID 43 (W): HA 5.248 5.248 5.201 0.047 RESID 43 (W): C 176.821 176.821 176.678 0.143 RESID 43 (W): CA 58.026 58.026 56.400 1.626 RESID 43 (W): CB 29.775 29.775 30.135 -0.360 RESID 43 (W): H 9.224 9.224 8.604 0.620 RESID 44 (T): N 114.739 114.739 120.178 -5.439 RESID 44 (T): HA 4.802 4.802 4.793 0.009 RESID 44 (T): C 171.963 171.963 172.606 -0.643 RESID 44 (T): CA 60.996 60.996 61.080 -0.084 RESID 44 (T): CB 72.649 72.649 71.240 1.409 RESID 44 (T): H 9.093 9.093 8.956 0.137 RESID 45 (Y): N 121.068 121.068 121.481 -0.413 RESID 45 (Y): HA 5.004 5.004 5.051 -0.047 RESID 45 (Y): C 173.472 173.472 174.090 -0.618 RESID 45 (Y): CA 57.084 57.084 57.191 -0.107 RESID 45 (Y): CB 41.234 41.234 42.781 -1.547 RESID 45 (Y): H 8.474 8.474 8.512 -0.038 RESID 46 (K): N 128.497 128.497 125.746 2.751 RESID 46 (K): HA 4.333 4.333 4.629 -0.296 RESID 46 (K): C 174.847 174.847 175.556 -0.709 RESID 46 (K): CA 53.972 53.972 55.155 -1.183 RESID 46 (K): CB 33.847 33.847 34.185 -0.338 RESID 46 (K): H 7.144 7.144 7.322 -0.178 RESID 47 (D): N 126.400 126.400 125.638 0.762 RESID 47 (D): HA 4.004 4.004 4.412 -0.408 RESID 47 (D): C 179.191 179.191 177.556 1.635 RESID 47 (D): CA 57.428 57.428 56.316 1.112 RESID 47 (D): CB 42.288 42.288 40.536 1.752 RESID 47 (D): H 8.513 8.513 9.016 -0.503 RESID 48 (E): N 118.126 118.126 119.388 -1.262 RESID 48 (E): HA 4.073 4.073 4.116 -0.043 RESID 48 (E): C 176.976 176.976 177.082 -0.106 RESID 48 (E): CA 60.040 60.040 58.484 1.556 RESID 48 (E): CB 28.657 28.657 29.723 -1.066 RESID 48 (E): H 9.618 9.618 8.669 0.949 RESID 49 (I): N 105.335 105.335 109.379 -4.044 RESID 49 (I): HA 4.619 4.619 4.367 0.252 RESID 49 (I): C 175.290 175.290 174.203 1.087 RESID 49 (I): CA 60.389 60.389 60.139 0.250 RESID 49 (I): CB 38.341 38.341 38.564 -0.223 RESID 49 (I): H 6.187 6.187 7.256 -1.069 RESID 50 (K): N 124.144 124.144 118.969 5.175 RESID 50 (K): HA 4.173 4.173 3.555 0.618 RESID 50 (K): C 174.159 174.159 174.292 -0.133 RESID 50 (K): CA 55.916 55.916 56.846 -0.930 RESID 50 (K): CB 29.349 29.349 28.703 0.646 RESID 50 (K): H 7.659 7.659 7.712 -0.053 RESID 51 (T): N 109.166 109.166 114.635 -5.469 RESID 51 (T): HA 5.650 5.650 5.052 0.598 RESID 51 (T): C 173.405 173.405 172.707 0.698 RESID 51 (T): CA 62.262 62.262 61.150 1.112 RESID 51 (T): CB 73.271 73.271 70.684 2.587 RESID 51 (T): H 6.843 6.843 7.047 -0.204 RESID 52 (F): N 130.917 130.917 129.398 1.519 RESID 52 (F): HA 5.559 5.559 4.979 0.580 RESID 52 (F): C 173.627 173.627 174.932 -1.305 RESID 52 (F): CA 57.270 57.270 56.930 0.340 RESID 52 (F): CB 42.155 42.155 41.984 0.170 RESID 52 (F): H 10.025 10.025 8.771 1.254 RESID 53 (T): N 117.627 117.627 115.409 2.218 RESID 53 (T): HA 5.217 5.217 4.861 0.356 RESID 53 (T): C 171.586 171.586 172.808 -1.222 RESID 53 (T): CA 61.724 61.724 60.825 0.898 RESID 53 (T): CB 70.567 70.567 71.785 -1.218 RESID 53 (T): H 8.927 8.927 9.309 -0.382 RESID 54 (V): N 124.587 124.587 124.343 0.244 RESID 54 (V): HA 4.427 4.427 3.985 0.442 RESID 54 (V): C 172.873 172.873 175.377 -2.504 RESID 54 (V): CA 59.619 59.619 60.553 -0.934 RESID 54 (V): CB 32.662 32.662 32.091 0.571 RESID 54 (V): H 8.302 8.302 8.281 0.021 RESID 55 (T): N 124.116 124.116 123.721 0.395 RESID 55 (T): HA 4.769 4.769 4.844 -0.075 RESID 55 (T): C 173.294 173.294 173.476 -0.182 RESID 55 (T): CA 61.698 61.698 61.670 0.028 RESID 55 (T): CB 71.382 71.382 70.460 0.922 RESID 55 (T): H 8.229 8.229 8.271 -0.042 N HA C CA CB H RESID 3 (Y): -0.596 0.110 -1.468 0.762 0.674 -0.303 RESID 4 (K): -4.650 0.066 -2.809 -0.717 0.185 0.207 RESID 5 (L): 3.717 -0.477 -0.436 -0.677 -1.659 0.002 RESID 6 (I): 3.460 -0.387 -0.627 0.619 -1.461 0.362 RESID 7 (L): -1.963 -0.289 -1.520 -0.117 -1.679 0.887 RESID 8 (N): 2.816 -0.086 0.331 -0.613 -2.445 0.300 RESID 9 (L): 0.281 -0.086 1.163 0.142 -2.337 -0.736 RESID 10 (K): 2.259 -0.418 3.221 2.674 -0.928 0.616 RESID 11 (Q): -4.531 -0.117 0.704 -0.377 -2.108 0.351 RESID 12 (A): -1.524 -0.079 -1.288 0.936 0.816 -0.661 RESID 13 (K): -1.787 0.613 -0.150 -0.326 -0.057 -0.189 RESID 14 (E): 0.967 0.258 -2.131 -0.230 2.369 -0.639 RESID 15 (E): 0.199 0.090 -0.685 -0.950 0.432 -0.126 RESID 16 (A): -0.277 0.317 -0.400 -0.743 1.281 0.646 RESID 17 (I): -3.008 0.531 0.297 -0.666 1.954 -0.074 RESID 18 (K): -1.799 -0.360 -1.874 0.318 1.401 -0.363 RESID 19 (E): 2.714 0.017 -0.252 -0.096 -0.433 -0.397 RESID 20 (L): 0.914 -0.405 0.999 -1.008 1.698 0.250 RESID 21 (V): -3.424 -0.059 0.647 3.017 -0.591 -0.368 RESID 22 (D): -3.921 0.221 -0.711 -1.224 -0.605 -0.643 RESID 23 (A): -4.528 -1.272 1.809 0.837 -1.539 -0.266 RESID 24 (G): 0.582 ----- 1.281 0.488 ----- -0.366 RESID 25 (T): 3.803 0.073 0.047 0.988 -0.545 0.377 RESID 26 (A): 1.485 -0.437 -3.083 -1.795 -0.473 -0.269 RESID 27 (E): 1.579 -1.210 -1.638 1.572 0.001 0.739 RESID 28 (K): -5.249 -0.396 -0.267 0.377 -0.051 -1.535 RESID 29 (Y): -0.865 -0.046 -0.419 -0.850 -0.685 -0.711 RESID 30 (F): 0.485 0.213 0.235 -2.311 -0.787 0.517 RESID 31 (K): 1.202 -0.145 -0.079 -0.042 -0.635 0.490 RESID 32 (L): -2.998 0.159 1.813 -0.294 -0.309 -1.363 RESID 33 (I): -0.309 0.070 1.087 0.116 -0.111 -0.765 RESID 34 (A): -0.265 -0.007 -0.114 0.099 0.491 0.608 RESID 35 (N): -0.417 0.025 -2.764 -0.389 -0.562 -0.196 RESID 36 (A): 0.892 -0.131 0.051 0.715 -0.265 -0.198 RESID 37 (K): -2.637 0.081 -1.869 -1.317 0.743 -0.718 RESID 38 (T): -0.748 -0.232 0.041 0.061 -1.220 -0.121 RESID 39 (V): 3.351 -0.391 0.341 -0.143 -0.628 -0.190 RESID 40 (E): -0.400 0.161 -1.696 -1.164 -0.717 -0.453 RESID 41 (G): -2.401 ----- 0.497 0.295 ----- -0.284 RESID 42 (V): 0.622 -0.175 1.783 1.853 -1.852 0.305 RESID 43 (W): 3.988 0.047 0.143 1.626 -0.360 0.620 RESID 44 (T): -5.439 0.009 -0.643 -0.084 1.409 0.137 RESID 45 (Y): -0.413 -0.047 -0.618 -0.107 -1.547 -0.038 RESID 46 (K): 2.751 -0.296 -0.709 -1.183 -0.338 -0.178 RESID 47 (D): 0.762 -0.408 1.635 1.112 1.752 -0.503 RESID 48 (E): -1.262 -0.043 -0.106 1.556 -1.066 0.949 RESID 49 (I): -4.044 0.252 1.087 0.250 -0.223 -1.069 RESID 50 (K): 5.175 0.618 -0.133 -0.930 0.646 -0.053 RESID 51 (T): -5.469 0.598 0.698 1.112 2.587 -0.204 RESID 52 (F): 1.519 0.580 -1.305 0.340 0.170 1.254 RESID 53 (T): 2.218 0.356 -1.222 0.898 -1.218 -0.382 RESID 54 (V): 0.244 0.442 -2.504 -0.934 0.571 0.021 RESID 55 (T): 0.395 -0.075 -0.182 0.028 0.922 -0.042 DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 54 Average Difference: 0.310 +/- 2.661 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 52 Average Difference: 0.043 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 1.322 ppm Count: 54 Average Difference: 0.282 +/- 1.304 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 54 Average Difference: -0.076 +/- 1.039 ppm DATA CS_STAT_INFO CB RMS: 1.184 ppm Count: 52 Average Difference: 0.184 +/- 1.181 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 54 Average Difference: 0.085 +/- 0.561 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 117.903 5.997 RESID 2 (T): HA 4.311 4.311 4.568 -0.257 RESID 2 (T): C 172.130 172.130 173.537 -1.407 RESID 2 (T): CA 63.855 63.855 60.758 3.097 RESID 2 (T): CB 68.688 68.688 69.639 -0.951 RESID 2 (T): H 8.670 8.670 8.248 0.422 RESID 3 (Y): N 127.206 127.206 128.378 -1.172 RESID 3 (Y): HA 5.361 5.361 5.259 0.102 RESID 3 (Y): C 173.427 173.427 174.177 -0.750 RESID 3 (Y): CA 57.953 57.953 57.411 0.542 RESID 3 (Y): CB 43.108 43.108 42.949 0.159 RESID 3 (Y): H 8.657 8.657 9.126 -0.469 RESID 4 (K): N 120.377 120.377 123.792 -3.415 RESID 4 (K): HA 5.401 5.401 5.358 0.043 RESID 4 (K): C 172.296 172.296 174.145 -1.849 RESID 4 (K): CA 54.660 54.660 53.985 0.675 RESID 4 (K): CB 35.950 35.950 36.911 -0.961 RESID 4 (K): H 8.599 8.599 8.217 0.382 RESID 5 (L): N 126.484 126.484 121.453 5.031 RESID 5 (L): HA 5.023 5.023 5.274 -0.251 RESID 5 (L): C 174.359 174.359 174.685 -0.326 RESID 5 (L): CA 52.537 52.537 53.642 -1.105 RESID 5 (L): CB 44.162 44.162 46.685 -2.523 RESID 5 (L): H 8.781 8.781 7.986 0.795 RESID 6 (I): N 126.235 126.235 122.991 3.244 RESID 6 (I): HA 4.368 4.368 4.854 -0.486 RESID 6 (I): C 173.982 173.982 174.571 -0.589 RESID 6 (I): CA 60.462 60.462 58.997 1.465 RESID 6 (I): CB 38.716 38.716 38.963 -0.247 RESID 6 (I): H 8.895 8.895 8.074 0.821 RESID 7 (L): N 125.986 125.986 128.649 -2.663 RESID 7 (L): HA 4.397 4.397 4.640 -0.243 RESID 7 (L): C 173.915 173.915 175.600 -1.685 RESID 7 (L): CA 53.629 53.629 53.902 -0.273 RESID 7 (L): CB 41.312 41.312 43.701 -2.389 RESID 7 (L): H 8.627 8.627 7.728 0.899 RESID 8 (N): N 125.244 125.244 120.813 4.431 RESID 8 (N): HA 5.070 5.070 5.067 0.003 RESID 8 (N): C 173.960 173.960 174.560 -0.600 RESID 8 (N): CA 51.813 51.813 52.495 -0.682 RESID 8 (N): CB 37.862 37.862 41.155 -3.293 RESID 8 (N): H 8.762 8.762 9.013 -0.251 RESID 9 (L): N 121.294 121.294 120.532 0.762 RESID 9 (L): HA 4.633 4.633 4.742 -0.109 RESID 9 (L): C 176.821 176.821 176.690 0.131 RESID 9 (L): CA 53.418 53.418 54.090 -0.672 RESID 9 (L): CB 41.422 41.422 41.927 -0.505 RESID 9 (L): H 7.409 7.409 8.146 -0.737 RESID 10 (K): N 120.567 120.567 117.663 2.904 RESID 10 (K): HA 3.936 3.936 3.901 0.035 RESID 10 (K): C 179.217 179.217 175.964 3.253 RESID 10 (K): CA 59.712 59.712 57.625 2.087 RESID 10 (K): CB 31.806 31.806 31.550 0.256 RESID 10 (K): H 8.935 8.935 8.243 0.692 RESID 11 (Q): N 112.875 112.875 116.234 -3.359 RESID 11 (Q): HA 4.311 4.311 4.530 -0.219 RESID 11 (Q): C 174.891 174.891 173.936 0.955 RESID 11 (Q): CA 55.966 55.966 57.237 -1.271 RESID 11 (Q): CB 29.158 29.158 30.921 -1.763 RESID 11 (Q): H 8.296 8.296 8.118 0.178 RESID 12 (A): N 119.661 119.661 121.950 -2.289 RESID 12 (A): HA 4.325 4.325 4.443 -0.118 RESID 12 (A): C 173.760 173.760 174.842 -1.082 RESID 12 (A): CA 52.509 52.509 51.575 0.934 RESID 12 (A): CB 21.412 21.412 20.751 0.661 RESID 12 (A): H 6.849 6.849 7.595 -0.746 RESID 13 (K): N 119.342 119.342 124.172 -4.830 RESID 13 (K): HA 5.271 5.271 4.829 0.442 RESID 13 (K): C 175.801 175.801 176.053 -0.252 RESID 13 (K): CA 55.135 55.135 55.790 -0.655 RESID 13 (K): CB 33.692 33.692 33.449 0.243 RESID 13 (K): H 8.050 8.050 8.412 -0.362 RESID 14 (E): N 123.266 123.266 126.244 -2.978 RESID 14 (E): HA 4.739 4.739 4.522 0.217 RESID 14 (E): C 173.316 173.316 175.129 -1.813 RESID 14 (E): CA 54.842 54.842 55.195 -0.353 RESID 14 (E): CB 34.360 34.360 31.688 2.672 RESID 14 (E): H 8.327 8.327 9.242 -0.915 RESID 15 (E): N 119.898 119.898 117.753 2.145 RESID 15 (E): HA 5.509 5.509 5.553 -0.044 RESID 15 (E): C 174.270 174.270 175.147 -0.877 RESID 15 (E): CA 54.655 54.655 54.963 -0.308 RESID 15 (E): CB 34.031 34.031 32.493 1.538 RESID 15 (E): H 8.386 8.386 8.442 -0.056 RESID 16 (A): N 125.415 125.415 124.595 0.820 RESID 16 (A): HA 4.874 4.874 4.850 0.024 RESID 16 (A): C 174.403 174.403 175.069 -0.666 RESID 16 (A): CA 51.364 51.364 51.741 -0.377 RESID 16 (A): CB 22.496 22.496 21.767 0.729 RESID 16 (A): H 8.911 8.911 8.224 0.687 RESID 17 (I): N 117.476 117.476 116.576 0.900 RESID 17 (I): HA 5.468 5.468 5.242 0.226 RESID 17 (I): C 175.712 175.712 174.723 0.989 RESID 17 (I): CA 59.873 59.873 60.277 -0.404 RESID 17 (I): CB 42.163 42.163 40.676 1.487 RESID 17 (I): H 8.329 8.329 8.309 0.020 RESID 18 (K): N 125.884 125.884 127.098 -1.214 RESID 18 (K): HA 4.420 4.420 4.624 -0.204 RESID 18 (K): C 172.873 172.873 175.032 -2.159 RESID 18 (K): CA 55.119 55.119 55.044 0.075 RESID 18 (K): CB 37.230 37.230 35.071 2.159 RESID 18 (K): H 9.050 9.050 9.450 -0.400 RESID 19 (E): N 128.105 128.105 126.132 1.973 RESID 19 (E): HA 4.973 4.973 4.954 0.019 RESID 19 (E): C 175.135 175.135 174.739 0.396 RESID 19 (E): CA 55.400 55.400 55.319 0.081 RESID 19 (E): CB 29.316 29.316 29.887 -0.571 RESID 19 (E): H 8.241 8.241 8.579 -0.338 RESID 20 (L): N 127.206 127.206 124.983 2.223 RESID 20 (L): HA 4.215 4.215 4.709 -0.494 RESID 20 (L): C 177.531 177.531 178.324 -0.793 RESID 20 (L): CA 53.206 53.206 53.535 -0.329 RESID 20 (L): CB 45.684 45.684 43.102 2.582 RESID 20 (L): H 8.563 8.563 8.084 0.479 RESID 21 (V): N 116.204 116.204 117.286 -1.082 RESID 21 (V): HA 4.014 4.014 3.878 0.136 RESID 21 (V): C 175.002 175.002 176.126 -1.124 RESID 21 (V): CA 65.334 65.334 64.513 0.821 RESID 21 (V): CB 31.927 31.927 32.104 -0.177 RESID 21 (V): H 8.094 8.094 8.382 -0.288 RESID 22 (D): N 114.375 114.375 119.550 -5.175 RESID 22 (D): HA 4.838 4.838 4.746 0.092 RESID 22 (D): C 174.536 174.536 175.446 -0.910 RESID 22 (D): CA 53.147 53.147 53.163 -0.016 RESID 22 (D): CB 42.692 42.692 42.608 0.084 RESID 22 (D): H 6.862 6.862 7.665 -0.803 RESID 23 (A): N 121.084 121.084 120.879 0.205 RESID 23 (A): HA 3.000 3.000 4.575 -1.575 RESID 23 (A): C 180.082 180.082 178.173 1.909 RESID 23 (A): CA 54.843 54.843 52.622 2.221 RESID 23 (A): CB 17.620 17.620 19.774 -2.154 RESID 23 (A): H 8.389 8.389 8.448 -0.059 RESID 24 (G): N 108.035 108.035 108.975 -0.940 RESID 24 (G): C 176.910 176.910 175.454 1.456 RESID 24 (G): CA 47.033 47.033 46.845 0.188 RESID 24 (G): H 8.391 8.391 8.229 0.162 RESID 25 (T): N 120.237 120.237 118.010 2.227 RESID 25 (T): HA 4.000 4.000 4.065 -0.065 RESID 25 (T): C 176.555 176.555 176.603 -0.048 RESID 25 (T): CA 66.900 66.900 67.084 -0.184 RESID 25 (T): CB 68.095 68.095 68.571 -0.476 RESID 25 (T): H 8.071 8.071 8.154 -0.083 RESID 26 (A): N 124.685 124.685 122.229 2.456 RESID 26 (A): HA 3.461 3.461 3.897 -0.436 RESID 26 (A): C 175.734 175.734 179.156 -3.422 RESID 26 (A): CA 52.843 52.843 55.020 -2.177 RESID 26 (A): CB 17.402 17.402 17.902 -0.500 RESID 26 (A): H 7.444 7.444 8.425 -0.981 RESID 27 (E): N 119.278 119.278 118.209 1.069 RESID 27 (E): HA 2.797 2.797 4.285 -1.488 RESID 27 (E): C 177.131 177.131 179.004 -1.873 RESID 27 (E): CA 60.137 60.137 59.370 0.767 RESID 27 (E): CB 29.227 29.227 29.578 -0.351 RESID 27 (E): H 8.121 8.121 7.604 0.517 RESID 28 (K): N 115.377 115.377 120.300 -4.923 RESID 28 (K): HA 3.640 3.640 4.159 -0.519 RESID 28 (K): C 178.640 178.640 178.949 -0.309 RESID 28 (K): CA 59.851 59.851 59.280 0.571 RESID 28 (K): CB 32.406 32.406 32.717 -0.311 RESID 28 (K): H 6.847 6.847 8.184 -1.337 RESID 29 (Y): N 119.713 119.713 120.577 -0.864 RESID 29 (Y): HA 4.109 4.109 4.068 0.041 RESID 29 (Y): C 177.619 177.619 178.003 -0.384 RESID 29 (Y): CA 61.273 61.273 62.377 -1.104 RESID 29 (Y): CB 37.974 37.974 38.459 -0.485 RESID 29 (Y): H 7.358 7.358 8.670 -1.312 RESID 30 (F): N 117.565 117.565 117.127 0.438 RESID 30 (F): HA 4.507 4.507 4.269 0.238 RESID 30 (F): C 178.507 178.507 177.937 0.570 RESID 30 (F): CA 57.562 57.562 61.193 -3.631 RESID 30 (F): CB 37.623 37.623 38.763 -1.140 RESID 30 (F): H 8.601 8.601 8.064 0.537 RESID 31 (K): N 121.534 121.534 120.551 0.983 RESID 31 (K): HA 4.018 4.018 4.268 -0.250 RESID 31 (K): C 178.751 178.751 179.272 -0.521 RESID 31 (K): CA 59.959 59.959 59.632 0.327 RESID 31 (K): CB 31.704 31.704 32.289 -0.586 RESID 31 (K): H 8.310 8.310 7.710 0.600 RESID 32 (L): N 118.368 118.368 121.608 -3.240 RESID 32 (L): HA 4.126 4.126 4.047 0.079 RESID 32 (L): C 180.636 180.636 178.563 2.073 RESID 32 (L): CA 58.090 58.090 58.121 -0.031 RESID 32 (L): CB 41.297 41.297 42.047 -0.750 RESID 32 (L): H 6.890 6.890 8.109 -1.219 RESID 33 (I): N 118.866 118.866 119.524 -0.658 RESID 33 (I): HA 3.697 3.697 3.659 0.038 RESID 33 (I): C 178.485 178.485 177.535 0.950 RESID 33 (I): CA 63.884 63.884 63.496 0.388 RESID 33 (I): CB 37.514 37.514 37.740 -0.226 RESID 33 (I): H 6.985 6.985 7.767 -0.782 RESID 34 (A): N 121.160 121.160 121.969 -0.809 RESID 34 (A): HA 3.939 3.939 3.907 0.032 RESID 34 (A): C 179.372 179.372 179.362 0.010 RESID 34 (A): CA 55.233 55.233 55.606 -0.373 RESID 34 (A): CB 18.674 18.674 18.115 0.559 RESID 34 (A): H 8.312 8.312 8.373 -0.061 RESID 35 (N): N 116.166 116.166 116.608 -0.442 RESID 35 (N): HA 4.586 4.586 4.570 0.016 RESID 35 (N): C 173.871 173.871 176.314 -2.443 RESID 35 (N): CA 55.695 55.695 55.776 -0.081 RESID 35 (N): CB 38.131 38.131 38.578 -0.447 RESID 35 (N): H 8.222 8.222 8.230 -0.008 RESID 36 (A): N 121.269 121.269 120.904 0.365 RESID 36 (A): HA 4.280 4.280 4.374 -0.094 RESID 36 (A): C 178.507 178.507 178.578 -0.071 RESID 36 (A): CA 54.083 54.083 53.480 0.603 RESID 36 (A): CB 18.911 18.911 19.172 -0.261 RESID 36 (A): H 7.397 7.397 7.513 -0.116 RESID 37 (K): N 116.114 116.114 118.789 -2.675 RESID 37 (K): HA 4.306 4.306 4.312 -0.006 RESID 37 (K): C 175.401 175.401 177.288 -1.887 RESID 37 (K): CA 56.263 56.263 57.675 -1.412 RESID 37 (K): CB 33.931 33.931 33.680 0.251 RESID 37 (K): H 7.371 7.371 8.208 -0.837 RESID 38 (T): N 113.187 113.187 110.933 2.254 RESID 38 (T): HA 4.300 4.300 4.526 -0.226 RESID 38 (T): C 173.139 173.139 172.978 0.161 RESID 38 (T): CA 61.530 61.530 61.441 0.089 RESID 38 (T): CB 69.468 69.468 70.543 -1.075 RESID 38 (T): H 7.812 7.812 7.952 -0.140 RESID 39 (V): N 122.490 122.490 119.921 2.569 RESID 39 (V): HA 4.252 4.252 4.681 -0.429 RESID 39 (V): C 174.869 174.869 174.468 0.401 RESID 39 (V): CA 62.510 62.510 61.559 0.951 RESID 39 (V): CB 32.661 32.661 33.271 -0.610 RESID 39 (V): H 8.091 8.091 7.999 0.092 RESID 40 (E): N 124.998 124.998 126.623 -1.625 RESID 40 (E): HA 4.544 4.544 4.400 0.144 RESID 40 (E): C 174.913 174.913 176.476 -1.563 RESID 40 (E): CA 55.397 55.397 57.169 -1.772 RESID 40 (E): CB 30.497 30.497 30.416 0.081 RESID 40 (E): H 8.479 8.479 9.007 -0.528 RESID 41 (G): N 107.295 107.295 109.306 -2.011 RESID 41 (G): C 174.558 174.558 174.048 0.510 RESID 41 (G): CA 45.301 45.301 44.876 0.425 RESID 41 (G): H 7.868 7.868 8.224 -0.356 RESID 42 (V): N 120.789 120.789 120.427 0.362 RESID 42 (V): HA 4.384 4.384 4.561 -0.177 RESID 42 (V): C 176.399 176.399 174.661 1.738 RESID 42 (V): CA 62.467 62.467 60.932 1.535 RESID 42 (V): CB 33.393 33.393 34.374 -0.981 RESID 42 (V): H 8.087 8.087 7.809 0.278 RESID 43 (W): N 130.892 130.892 127.025 3.867 RESID 43 (W): HA 5.248 5.248 5.442 -0.194 RESID 43 (W): C 176.821 176.821 176.186 0.635 RESID 43 (W): CA 58.026 58.026 56.063 1.963 RESID 43 (W): CB 29.775 29.775 30.665 -0.889 RESID 43 (W): H 9.224 9.224 8.640 0.584 RESID 44 (T): N 114.739 114.739 118.590 -3.851 RESID 44 (T): HA 4.802 4.802 4.859 -0.057 RESID 44 (T): C 171.963 171.963 172.713 -0.750 RESID 44 (T): CA 60.996 60.996 60.446 0.550 RESID 44 (T): CB 72.649 72.649 70.987 1.662 RESID 44 (T): H 9.093 9.093 8.995 0.098 RESID 45 (Y): N 121.068 121.068 119.484 1.584 RESID 45 (Y): HA 5.004 5.004 5.223 -0.219 RESID 45 (Y): C 173.472 173.472 174.105 -0.633 RESID 45 (Y): CA 57.084 57.084 57.606 -0.522 RESID 45 (Y): CB 41.234 41.234 42.726 -1.492 RESID 45 (Y): H 8.474 8.474 8.331 0.143 RESID 46 (K): N 128.497 128.497 124.008 4.489 RESID 46 (K): HA 4.333 4.333 4.699 -0.366 RESID 46 (K): C 174.847 174.847 175.929 -1.082 RESID 46 (K): CA 53.972 53.972 54.920 -0.948 RESID 46 (K): CB 33.847 33.847 34.339 -0.492 RESID 46 (K): H 7.144 7.144 7.330 -0.186 RESID 47 (D): N 126.400 126.400 124.851 1.549 RESID 47 (D): HA 4.004 4.004 4.507 -0.503 RESID 47 (D): C 179.191 179.191 176.713 2.478 RESID 47 (D): CA 57.428 57.428 56.333 1.095 RESID 47 (D): CB 42.288 42.288 40.631 1.657 RESID 47 (D): H 8.513 8.513 8.951 -0.438 RESID 48 (E): N 118.126 118.126 119.061 -0.935 RESID 48 (E): HA 4.073 4.073 4.084 -0.011 RESID 48 (E): C 176.976 176.976 177.270 -0.294 RESID 48 (E): CA 60.040 60.040 58.741 1.299 RESID 48 (E): CB 28.657 28.657 29.841 -1.184 RESID 48 (E): H 9.618 9.618 8.448 1.170 RESID 49 (I): N 105.335 105.335 111.230 -5.895 RESID 49 (I): HA 4.619 4.619 4.285 0.334 RESID 49 (I): C 175.290 175.290 174.378 0.912 RESID 49 (I): CA 60.389 60.389 59.181 1.208 RESID 49 (I): CB 38.341 38.341 37.052 1.289 RESID 49 (I): H 6.187 6.187 7.331 -1.144 RESID 50 (K): N 124.144 124.144 119.482 4.662 RESID 50 (K): HA 4.173 4.173 3.601 0.572 RESID 50 (K): C 174.159 174.159 174.094 0.065 RESID 50 (K): CA 55.916 55.916 57.008 -1.092 RESID 50 (K): CB 29.349 29.349 29.048 0.301 RESID 50 (K): H 7.659 7.659 7.903 -0.244 RESID 51 (T): N 109.166 109.166 111.794 -2.628 RESID 51 (T): HA 5.650 5.650 4.856 0.794 RESID 51 (T): C 173.405 173.405 172.843 0.562 RESID 51 (T): CA 62.262 62.262 60.110 2.152 RESID 51 (T): CB 73.271 73.271 71.125 2.146 RESID 51 (T): H 6.843 6.843 6.804 0.039 RESID 52 (F): N 130.917 130.917 126.500 4.417 RESID 52 (F): HA 5.559 5.559 4.997 0.562 RESID 52 (F): C 173.627 173.627 174.940 -1.313 RESID 52 (F): CA 57.270 57.270 56.412 0.858 RESID 52 (F): CB 42.155 42.155 42.203 -0.048 RESID 52 (F): H 10.025 10.025 8.351 1.674 RESID 53 (T): N 117.627 117.627 115.540 2.087 RESID 53 (T): HA 5.217 5.217 4.503 0.714 RESID 53 (T): C 171.586 171.586 172.782 -1.196 RESID 53 (T): CA 61.724 61.724 60.876 0.848 RESID 53 (T): CB 70.567 70.567 71.558 -0.991 RESID 53 (T): H 8.927 8.927 8.867 0.060 RESID 54 (V): N 124.587 124.587 125.058 -0.471 RESID 54 (V): HA 4.427 4.427 3.897 0.530 RESID 54 (V): C 172.873 172.873 175.385 -2.512 RESID 54 (V): CA 59.619 59.619 60.637 -1.018 RESID 54 (V): CB 32.662 32.662 31.063 1.599 RESID 54 (V): H 8.302 8.302 8.071 0.231 RESID 55 (T): N 124.116 124.116 123.956 0.160 RESID 55 (T): HA 4.769 4.769 5.149 -0.380 RESID 55 (T): C 173.294 173.294 173.443 -0.149 RESID 55 (T): CA 61.698 61.698 61.479 0.219 RESID 55 (T): CB 71.382 71.382 70.770 0.612 RESID 55 (T): H 8.229 8.229 8.298 -0.069 N HA C CA CB H RESID 3 (Y): -1.172 0.102 -0.750 0.542 0.159 -0.469 RESID 4 (K): -3.415 0.043 -1.849 0.675 -0.961 0.382 RESID 5 (L): 5.031 -0.251 -0.326 -1.105 -2.523 0.795 RESID 6 (I): 3.244 -0.486 -0.589 1.465 -0.247 0.821 RESID 7 (L): -2.663 -0.243 -1.685 -0.273 -2.389 0.899 RESID 8 (N): 4.431 0.003 -0.600 -0.682 -3.293 -0.251 RESID 9 (L): 0.762 -0.109 0.131 -0.672 -0.505 -0.737 RESID 10 (K): 2.904 0.035 3.253 2.087 0.256 0.692 RESID 11 (Q): -3.359 -0.219 0.955 -1.271 -1.763 0.178 RESID 12 (A): -2.289 -0.118 -1.082 0.934 0.661 -0.746 RESID 13 (K): -4.830 0.442 -0.252 -0.655 0.243 -0.362 RESID 14 (E): -2.978 0.217 -1.813 -0.353 2.672 -0.915 RESID 15 (E): 2.145 -0.044 -0.877 -0.308 1.538 -0.056 RESID 16 (A): 0.820 0.024 -0.666 -0.377 0.729 0.687 RESID 17 (I): 0.900 0.226 0.989 -0.404 1.487 0.020 RESID 18 (K): -1.214 -0.204 -2.159 0.075 2.159 -0.400 RESID 19 (E): 1.973 0.019 0.396 0.081 -0.571 -0.338 RESID 20 (L): 2.223 -0.494 -0.793 -0.329 2.582 0.479 RESID 21 (V): -1.082 0.136 -1.124 0.821 -0.177 -0.288 RESID 22 (D): -5.175 0.092 -0.910 -0.016 0.084 -0.803 RESID 23 (A): 0.205 -1.575 1.909 2.221 -2.154 -0.059 RESID 24 (G): -0.940 ----- 1.456 0.188 ----- 0.162 RESID 25 (T): 2.227 -0.065 -0.048 -0.184 -0.476 -0.083 RESID 26 (A): 2.456 -0.436 -3.422 -2.177 -0.500 -0.981 RESID 27 (E): 1.069 -1.488 -1.873 0.767 -0.351 0.517 RESID 28 (K): -4.923 -0.519 -0.309 0.571 -0.311 -1.337 RESID 29 (Y): -0.864 0.041 -0.384 -1.104 -0.485 -1.312 RESID 30 (F): 0.438 0.238 0.570 -3.631 -1.140 0.537 RESID 31 (K): 0.983 -0.250 -0.521 0.327 -0.586 0.600 RESID 32 (L): -3.240 0.079 2.073 -0.031 -0.750 -1.219 RESID 33 (I): -0.658 0.038 0.950 0.388 -0.226 -0.782 RESID 34 (A): -0.809 0.032 0.010 -0.373 0.559 -0.061 RESID 35 (N): -0.442 0.016 -2.443 -0.081 -0.447 -0.008 RESID 36 (A): 0.365 -0.094 -0.071 0.603 -0.261 -0.116 RESID 37 (K): -2.675 -0.006 -1.887 -1.412 0.251 -0.837 RESID 38 (T): 2.254 -0.226 0.161 0.089 -1.075 -0.140 RESID 39 (V): 2.569 -0.429 0.401 0.951 -0.610 0.092 RESID 40 (E): -1.625 0.144 -1.563 -1.772 0.081 -0.528 RESID 41 (G): -2.011 ----- 0.510 0.425 ----- -0.356 RESID 42 (V): 0.362 -0.177 1.738 1.535 -0.981 0.278 RESID 43 (W): 3.867 -0.194 0.635 1.963 -0.889 0.584 RESID 44 (T): -3.851 -0.057 -0.750 0.550 1.662 0.098 RESID 45 (Y): 1.584 -0.219 -0.633 -0.522 -1.492 0.143 RESID 46 (K): 4.489 -0.366 -1.082 -0.948 -0.492 -0.186 RESID 47 (D): 1.549 -0.503 2.478 1.095 1.657 -0.438 RESID 48 (E): -0.935 -0.011 -0.294 1.299 -1.184 1.170 RESID 49 (I): -5.895 0.334 0.912 1.208 1.289 -1.144 RESID 50 (K): 4.662 0.572 0.065 -1.092 0.301 -0.244 RESID 51 (T): -2.628 0.794 0.562 2.152 2.146 0.039 RESID 52 (F): 4.417 0.562 -1.313 0.858 -0.048 1.674 RESID 53 (T): 2.087 0.714 -1.196 0.848 -0.991 0.060 RESID 54 (V): -0.471 0.530 -2.512 -1.018 1.599 0.231 RESID 55 (T): 0.160 -0.380 -0.149 0.219 0.612 -0.069 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 54 Average Difference: -0.112 +/- 2.858 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 52 Average Difference: 0.077 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 1.342 ppm Count: 54 Average Difference: 0.318 +/- 1.316 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 54 Average Difference: -0.134 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 52 Average Difference: 0.117 +/- 1.279 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 54 Average Difference: 0.069 +/- 0.640 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 116.141 7.759 RESID 2 (T): HA 4.311 4.311 4.408 -0.097 RESID 2 (T): C 172.130 172.130 173.552 -1.422 RESID 2 (T): CA 63.855 63.855 61.837 2.018 RESID 2 (T): CB 68.688 68.688 69.279 -0.591 RESID 2 (T): H 8.670 8.670 8.399 0.271 RESID 3 (Y): N 127.206 127.206 126.309 0.897 RESID 3 (Y): HA 5.361 5.361 4.956 0.405 RESID 3 (Y): C 173.427 173.427 174.774 -1.347 RESID 3 (Y): CA 57.953 57.953 57.364 0.589 RESID 3 (Y): CB 43.108 43.108 42.136 0.972 RESID 3 (Y): H 8.657 8.657 8.870 -0.213 RESID 4 (K): N 120.377 120.377 124.316 -3.939 RESID 4 (K): HA 5.401 5.401 5.399 0.002 RESID 4 (K): C 172.296 172.296 174.480 -2.184 RESID 4 (K): CA 54.660 54.660 54.597 0.063 RESID 4 (K): CB 35.950 35.950 36.287 -0.337 RESID 4 (K): H 8.599 8.599 8.444 0.155 RESID 5 (L): N 126.484 126.484 122.787 3.697 RESID 5 (L): HA 5.023 5.023 5.532 -0.509 RESID 5 (L): C 174.359 174.359 175.019 -0.660 RESID 5 (L): CA 52.537 52.537 53.151 -0.614 RESID 5 (L): CB 44.162 44.162 46.009 -1.847 RESID 5 (L): H 8.781 8.781 8.553 0.228 RESID 6 (I): N 126.235 126.235 122.288 3.947 RESID 6 (I): HA 4.368 4.368 5.006 -0.638 RESID 6 (I): C 173.982 173.982 174.783 -0.801 RESID 6 (I): CA 60.462 60.462 59.666 0.796 RESID 6 (I): CB 38.716 38.716 39.540 -0.824 RESID 6 (I): H 8.895 8.895 8.571 0.324 RESID 7 (L): N 125.986 125.986 127.840 -1.854 RESID 7 (L): HA 4.397 4.397 4.648 -0.251 RESID 7 (L): C 173.915 173.915 175.217 -1.302 RESID 7 (L): CA 53.629 53.629 53.872 -0.243 RESID 7 (L): CB 41.312 41.312 43.504 -2.192 RESID 7 (L): H 8.627 8.627 7.867 0.760 RESID 8 (N): N 125.244 125.244 120.781 4.463 RESID 8 (N): HA 5.070 5.070 5.031 0.039 RESID 8 (N): C 173.960 173.960 174.137 -0.177 RESID 8 (N): CA 51.813 51.813 52.286 -0.473 RESID 8 (N): CB 37.862 37.862 40.130 -2.268 RESID 8 (N): H 8.762 8.762 8.732 0.030 RESID 9 (L): N 121.294 121.294 119.834 1.460 RESID 9 (L): HA 4.633 4.633 4.797 -0.164 RESID 9 (L): C 176.821 176.821 177.141 -0.320 RESID 9 (L): CA 53.418 53.418 54.919 -1.501 RESID 9 (L): CB 41.422 41.422 43.030 -1.608 RESID 9 (L): H 7.409 7.409 8.533 -1.124 RESID 10 (K): N 120.567 120.567 120.059 0.508 RESID 10 (K): HA 3.936 3.936 4.603 -0.667 RESID 10 (K): C 179.217 179.217 176.061 3.156 RESID 10 (K): CA 59.712 59.712 55.329 4.383 RESID 10 (K): CB 31.806 31.806 32.147 -0.341 RESID 10 (K): H 8.935 8.935 8.214 0.721 RESID 11 (Q): N 112.875 112.875 119.217 -6.342 RESID 11 (Q): HA 4.311 4.311 3.806 0.505 RESID 11 (Q): C 174.891 174.891 175.133 -0.242 RESID 11 (Q): CA 55.966 55.966 58.414 -2.448 RESID 11 (Q): CB 29.158 29.158 28.235 0.923 RESID 11 (Q): H 8.296 8.296 8.688 -0.392 RESID 12 (A): N 119.661 119.661 123.632 -3.971 RESID 12 (A): HA 4.325 4.325 4.244 0.081 RESID 12 (A): C 173.760 173.760 176.853 -3.093 RESID 12 (A): CA 52.509 52.509 52.265 0.244 RESID 12 (A): CB 21.412 21.412 19.081 2.331 RESID 12 (A): H 6.849 6.849 7.984 -1.135 RESID 13 (K): N 119.342 119.342 123.857 -4.515 RESID 13 (K): HA 5.271 5.271 4.737 0.534 RESID 13 (K): C 175.801 175.801 175.916 -0.115 RESID 13 (K): CA 55.135 55.135 55.378 -0.243 RESID 13 (K): CB 33.692 33.692 33.482 0.210 RESID 13 (K): H 8.050 8.050 8.218 -0.168 RESID 14 (E): N 123.266 123.266 120.217 3.049 RESID 14 (E): HA 4.739 4.739 4.477 0.262 RESID 14 (E): C 173.316 173.316 175.377 -2.061 RESID 14 (E): CA 54.842 54.842 55.374 -0.532 RESID 14 (E): CB 34.360 34.360 31.709 2.651 RESID 14 (E): H 8.327 8.327 8.940 -0.613 RESID 15 (E): N 119.898 119.898 119.495 0.403 RESID 15 (E): HA 5.509 5.509 5.507 0.002 RESID 15 (E): C 174.270 174.270 175.189 -0.919 RESID 15 (E): CA 54.655 54.655 55.376 -0.721 RESID 15 (E): CB 34.031 34.031 33.462 0.569 RESID 15 (E): H 8.386 8.386 8.522 -0.136 RESID 16 (A): N 125.415 125.415 126.474 -1.059 RESID 16 (A): HA 4.874 4.874 4.636 0.238 RESID 16 (A): C 174.403 174.403 175.084 -0.681 RESID 16 (A): CA 51.364 51.364 52.097 -0.733 RESID 16 (A): CB 22.496 22.496 21.504 0.992 RESID 16 (A): H 8.911 8.911 8.264 0.647 RESID 17 (I): N 117.476 117.476 121.061 -3.585 RESID 17 (I): HA 5.468 5.468 5.146 0.322 RESID 17 (I): C 175.712 175.712 175.483 0.229 RESID 17 (I): CA 59.873 59.873 60.438 -0.564 RESID 17 (I): CB 42.163 42.163 40.428 1.735 RESID 17 (I): H 8.329 8.329 8.465 -0.136 RESID 18 (K): N 125.884 125.884 127.632 -1.748 RESID 18 (K): HA 4.420 4.420 4.639 -0.219 RESID 18 (K): C 172.873 172.873 174.530 -1.657 RESID 18 (K): CA 55.119 55.119 54.775 0.344 RESID 18 (K): CB 37.230 37.230 35.370 1.860 RESID 18 (K): H 9.050 9.050 9.190 -0.140 RESID 19 (E): N 128.105 128.105 125.180 2.925 RESID 19 (E): HA 4.973 4.973 4.821 0.152 RESID 19 (E): C 175.135 175.135 175.416 -0.281 RESID 19 (E): CA 55.400 55.400 55.603 -0.203 RESID 19 (E): CB 29.316 29.316 29.772 -0.456 RESID 19 (E): H 8.241 8.241 8.482 -0.241 RESID 20 (L): N 127.206 127.206 125.246 1.960 RESID 20 (L): HA 4.215 4.215 4.525 -0.310 RESID 20 (L): C 177.531 177.531 177.727 -0.196 RESID 20 (L): CA 53.206 53.206 54.039 -0.833 RESID 20 (L): CB 45.684 45.684 44.167 1.517 RESID 20 (L): H 8.563 8.563 7.914 0.649 RESID 21 (V): N 116.204 116.204 116.278 -0.074 RESID 21 (V): HA 4.014 4.014 3.862 0.152 RESID 21 (V): C 175.002 175.002 176.286 -1.284 RESID 21 (V): CA 65.334 65.334 64.969 0.365 RESID 21 (V): CB 31.927 31.927 32.073 -0.146 RESID 21 (V): H 8.094 8.094 8.326 -0.232 RESID 22 (D): N 114.375 114.375 118.758 -4.383 RESID 22 (D): HA 4.838 4.838 4.858 -0.020 RESID 22 (D): C 174.536 174.536 175.628 -1.092 RESID 22 (D): CA 53.147 53.147 52.841 0.306 RESID 22 (D): CB 42.692 42.692 42.918 -0.226 RESID 22 (D): H 6.862 6.862 7.647 -0.785 RESID 23 (A): N 121.084 121.084 120.794 0.290 RESID 23 (A): HA 3.000 3.000 4.642 -1.642 RESID 23 (A): C 180.082 180.082 178.373 1.709 RESID 23 (A): CA 54.843 54.843 53.356 1.487 RESID 23 (A): CB 17.620 17.620 19.758 -2.138 RESID 23 (A): H 8.389 8.389 8.389 -0.000 RESID 24 (G): N 108.035 108.035 108.699 -0.664 RESID 24 (G): C 176.910 176.910 175.538 1.372 RESID 24 (G): CA 47.033 47.033 46.903 0.130 RESID 24 (G): H 8.391 8.391 8.224 0.167 RESID 25 (T): N 120.237 120.237 115.193 5.044 RESID 25 (T): HA 4.000 4.000 4.093 -0.093 RESID 25 (T): C 176.555 176.555 176.548 0.007 RESID 25 (T): CA 66.900 66.900 65.712 1.188 RESID 25 (T): CB 68.095 68.095 68.051 0.044 RESID 25 (T): H 8.071 8.071 8.049 0.022 RESID 26 (A): N 124.685 124.685 123.446 1.239 RESID 26 (A): HA 3.461 3.461 3.959 -0.498 RESID 26 (A): C 175.734 175.734 179.361 -3.627 RESID 26 (A): CA 52.843 52.843 54.901 -2.058 RESID 26 (A): CB 17.402 17.402 17.741 -0.339 RESID 26 (A): H 7.444 7.444 8.270 -0.826 RESID 27 (E): N 119.278 119.278 118.058 1.220 RESID 27 (E): HA 2.797 2.797 4.111 -1.314 RESID 27 (E): C 177.131 177.131 179.040 -1.909 RESID 27 (E): CA 60.137 60.137 59.324 0.813 RESID 27 (E): CB 29.227 29.227 29.454 -0.228 RESID 27 (E): H 8.121 8.121 7.480 0.641 RESID 28 (K): N 115.377 115.377 119.838 -4.461 RESID 28 (K): HA 3.640 3.640 4.143 -0.503 RESID 28 (K): C 178.640 178.640 179.028 -0.388 RESID 28 (K): CA 59.851 59.851 59.291 0.560 RESID 28 (K): CB 32.406 32.406 32.657 -0.251 RESID 28 (K): H 6.847 6.847 7.941 -1.094 RESID 29 (Y): N 119.713 119.713 121.214 -1.501 RESID 29 (Y): HA 4.109 4.109 4.166 -0.057 RESID 29 (Y): C 177.619 177.619 178.151 -0.532 RESID 29 (Y): CA 61.273 61.273 61.893 -0.620 RESID 29 (Y): CB 37.974 37.974 38.428 -0.454 RESID 29 (Y): H 7.358 7.358 8.678 -1.320 RESID 30 (F): N 117.565 117.565 117.872 -0.307 RESID 30 (F): HA 4.507 4.507 4.393 0.114 RESID 30 (F): C 178.507 178.507 177.964 0.543 RESID 30 (F): CA 57.562 57.562 59.404 -1.842 RESID 30 (F): CB 37.623 37.623 38.717 -1.094 RESID 30 (F): H 8.601 8.601 8.308 0.293 RESID 31 (K): N 121.534 121.534 120.681 0.853 RESID 31 (K): HA 4.018 4.018 4.181 -0.163 RESID 31 (K): C 178.751 178.751 179.386 -0.635 RESID 31 (K): CA 59.959 59.959 59.103 0.856 RESID 31 (K): CB 31.704 31.704 32.091 -0.387 RESID 31 (K): H 8.310 8.310 7.626 0.684 RESID 32 (L): N 118.368 118.368 120.999 -2.631 RESID 32 (L): HA 4.126 4.126 4.061 0.065 RESID 32 (L): C 180.636 180.636 178.912 1.724 RESID 32 (L): CA 58.090 58.090 58.334 -0.244 RESID 32 (L): CB 41.297 41.297 42.143 -0.846 RESID 32 (L): H 6.890 6.890 7.917 -1.027 RESID 33 (I): N 118.866 118.866 120.143 -1.277 RESID 33 (I): HA 3.697 3.697 3.682 0.015 RESID 33 (I): C 178.485 178.485 177.386 1.099 RESID 33 (I): CA 63.884 63.884 63.752 0.132 RESID 33 (I): CB 37.514 37.514 37.752 -0.238 RESID 33 (I): H 6.985 6.985 7.967 -0.982 RESID 34 (A): N 121.160 121.160 121.776 -0.616 RESID 34 (A): HA 3.939 3.939 3.852 0.087 RESID 34 (A): C 179.372 179.372 179.150 0.222 RESID 34 (A): CA 55.233 55.233 55.824 -0.591 RESID 34 (A): CB 18.674 18.674 17.839 0.835 RESID 34 (A): H 8.312 8.312 8.019 0.293 RESID 35 (N): N 116.166 116.166 116.654 -0.488 RESID 35 (N): HA 4.586 4.586 4.602 -0.016 RESID 35 (N): C 173.871 173.871 176.908 -3.037 RESID 35 (N): CA 55.695 55.695 55.932 -0.237 RESID 35 (N): CB 38.131 38.131 38.512 -0.381 RESID 35 (N): H 8.222 8.222 7.591 0.631 RESID 36 (A): N 121.269 121.269 120.951 0.318 RESID 36 (A): HA 4.280 4.280 4.221 0.059 RESID 36 (A): C 178.507 178.507 178.961 -0.454 RESID 36 (A): CA 54.083 54.083 54.038 0.045 RESID 36 (A): CB 18.911 18.911 18.897 0.014 RESID 36 (A): H 7.397 7.397 7.835 -0.439 RESID 37 (K): N 116.114 116.114 118.589 -2.475 RESID 37 (K): HA 4.306 4.306 4.183 0.123 RESID 37 (K): C 175.401 175.401 177.300 -1.899 RESID 37 (K): CA 56.263 56.263 58.390 -2.127 RESID 37 (K): CB 33.931 33.931 33.279 0.652 RESID 37 (K): H 7.371 7.371 7.834 -0.463 RESID 38 (T): N 113.187 113.187 113.575 -0.388 RESID 38 (T): HA 4.300 4.300 4.514 -0.214 RESID 38 (T): C 173.139 173.139 172.993 0.146 RESID 38 (T): CA 61.530 61.530 62.010 -0.480 RESID 38 (T): CB 69.468 69.468 70.816 -1.348 RESID 38 (T): H 7.812 7.812 7.916 -0.104 RESID 39 (V): N 122.490 122.490 118.223 4.267 RESID 39 (V): HA 4.252 4.252 4.590 -0.338 RESID 39 (V): C 174.869 174.869 174.424 0.445 RESID 39 (V): CA 62.510 62.510 62.056 0.454 RESID 39 (V): CB 32.661 32.661 33.254 -0.593 RESID 39 (V): H 8.091 8.091 8.178 -0.087 RESID 40 (E): N 124.998 124.998 125.445 -0.447 RESID 40 (E): HA 4.544 4.544 4.504 0.040 RESID 40 (E): C 174.913 174.913 175.476 -0.563 RESID 40 (E): CA 55.397 55.397 56.349 -0.952 RESID 40 (E): CB 30.497 30.497 30.587 -0.090 RESID 40 (E): H 8.479 8.479 8.881 -0.402 RESID 41 (G): N 107.295 107.295 107.837 -0.542 RESID 41 (G): C 174.558 174.558 173.011 1.547 RESID 41 (G): CA 45.301 45.301 44.877 0.424 RESID 41 (G): H 7.868 7.868 7.930 -0.062 RESID 42 (V): N 120.789 120.789 121.298 -0.509 RESID 42 (V): HA 4.384 4.384 4.533 -0.149 RESID 42 (V): C 176.399 176.399 174.472 1.927 RESID 42 (V): CA 62.467 62.467 60.703 1.764 RESID 42 (V): CB 33.393 33.393 33.803 -0.410 RESID 42 (V): H 8.087 8.087 7.944 0.143 RESID 43 (W): N 130.892 130.892 128.753 2.139 RESID 43 (W): HA 5.248 5.248 5.047 0.201 RESID 43 (W): C 176.821 176.821 176.191 0.630 RESID 43 (W): CA 58.026 58.026 56.911 1.115 RESID 43 (W): CB 29.775 29.775 30.578 -0.803 RESID 43 (W): H 9.224 9.224 8.677 0.547 RESID 44 (T): N 114.739 114.739 120.885 -6.146 RESID 44 (T): HA 4.802 4.802 4.859 -0.057 RESID 44 (T): C 171.963 171.963 172.563 -0.600 RESID 44 (T): CA 60.996 60.996 61.062 -0.066 RESID 44 (T): CB 72.649 72.649 71.657 0.992 RESID 44 (T): H 9.093 9.093 8.777 0.316 RESID 45 (Y): N 121.068 121.068 123.594 -2.526 RESID 45 (Y): HA 5.004 5.004 5.002 0.002 RESID 45 (Y): C 173.472 173.472 173.766 -0.294 RESID 45 (Y): CA 57.084 57.084 57.366 -0.282 RESID 45 (Y): CB 41.234 41.234 41.685 -0.451 RESID 45 (Y): H 8.474 8.474 8.622 -0.148 RESID 46 (K): N 128.497 128.497 126.690 1.807 RESID 46 (K): HA 4.333 4.333 4.466 -0.133 RESID 46 (K): C 174.847 174.847 175.225 -0.378 RESID 46 (K): CA 53.972 53.972 54.931 -0.959 RESID 46 (K): CB 33.847 33.847 34.321 -0.473 RESID 46 (K): H 7.144 7.144 8.012 -0.868 RESID 47 (D): N 126.400 126.400 126.430 -0.030 RESID 47 (D): HA 4.004 4.004 4.653 -0.649 RESID 47 (D): C 179.191 179.191 176.389 2.802 RESID 47 (D): CA 57.428 57.428 54.767 2.662 RESID 47 (D): CB 42.288 42.288 40.732 1.556 RESID 47 (D): H 8.513 8.513 8.898 -0.385 RESID 48 (E): N 118.126 118.126 118.557 -0.431 RESID 48 (E): HA 4.073 4.073 4.245 -0.172 RESID 48 (E): C 176.976 176.976 176.039 0.937 RESID 48 (E): CA 60.040 60.040 58.329 1.711 RESID 48 (E): CB 28.657 28.657 30.522 -1.865 RESID 48 (E): H 9.618 9.618 8.553 1.065 RESID 49 (I): N 105.335 105.335 111.885 -6.550 RESID 49 (I): HA 4.619 4.619 4.322 0.297 RESID 49 (I): C 175.290 175.290 174.302 0.988 RESID 49 (I): CA 60.389 60.389 59.884 0.505 RESID 49 (I): CB 38.341 38.341 38.369 -0.028 RESID 49 (I): H 6.187 6.187 7.524 -1.337 RESID 50 (K): N 124.144 124.144 119.152 4.992 RESID 50 (K): HA 4.173 4.173 3.691 0.482 RESID 50 (K): C 174.159 174.159 174.784 -0.625 RESID 50 (K): CA 55.916 55.916 56.965 -1.048 RESID 50 (K): CB 29.349 29.349 28.862 0.487 RESID 50 (K): H 7.659 7.659 7.859 -0.200 RESID 51 (T): N 109.166 109.166 111.905 -2.739 RESID 51 (T): HA 5.650 5.650 5.212 0.438 RESID 51 (T): C 173.405 173.405 172.892 0.513 RESID 51 (T): CA 62.262 62.262 60.695 1.567 RESID 51 (T): CB 73.271 73.271 71.072 2.199 RESID 51 (T): H 6.843 6.843 7.504 -0.661 RESID 52 (F): N 130.917 130.917 127.108 3.809 RESID 52 (F): HA 5.559 5.559 5.129 0.430 RESID 52 (F): C 173.627 173.627 174.774 -1.147 RESID 52 (F): CA 57.270 57.270 56.763 0.507 RESID 52 (F): CB 42.155 42.155 42.353 -0.198 RESID 52 (F): H 10.025 10.025 8.965 1.060 RESID 53 (T): N 117.627 117.627 115.229 2.398 RESID 53 (T): HA 5.217 5.217 4.729 0.488 RESID 53 (T): C 171.586 171.586 172.603 -1.017 RESID 53 (T): CA 61.724 61.724 60.785 0.938 RESID 53 (T): CB 70.567 70.567 71.735 -1.168 RESID 53 (T): H 8.927 8.927 9.201 -0.274 RESID 54 (V): N 124.587 124.587 125.305 -0.718 RESID 54 (V): HA 4.427 4.427 3.945 0.482 RESID 54 (V): C 172.873 172.873 175.310 -2.437 RESID 54 (V): CA 59.619 59.619 61.351 -1.732 RESID 54 (V): CB 32.662 32.662 32.365 0.297 RESID 54 (V): H 8.302 8.302 8.042 0.260 RESID 55 (T): N 124.116 124.116 124.435 -0.319 RESID 55 (T): HA 4.769 4.769 5.101 -0.332 RESID 55 (T): C 173.294 173.294 173.360 -0.066 RESID 55 (T): CA 61.698 61.698 61.828 -0.130 RESID 55 (T): CB 71.382 71.382 70.465 0.917 RESID 55 (T): H 8.229 8.229 8.276 -0.047 N HA C CA CB H RESID 3 (Y): 0.897 0.405 -1.347 0.589 0.972 -0.213 RESID 4 (K): -3.939 0.002 -2.184 0.063 -0.337 0.155 RESID 5 (L): 3.697 -0.509 -0.660 -0.614 -1.847 0.228 RESID 6 (I): 3.947 -0.638 -0.801 0.796 -0.824 0.324 RESID 7 (L): -1.854 -0.251 -1.302 -0.243 -2.192 0.760 RESID 8 (N): 4.463 0.039 -0.177 -0.473 -2.268 0.030 RESID 9 (L): 1.460 -0.164 -0.320 -1.501 -1.608 -1.124 RESID 10 (K): 0.508 -0.667 3.156 4.383 -0.341 0.721 RESID 11 (Q): -6.342 0.505 -0.242 -2.448 0.923 -0.392 RESID 12 (A): -3.971 0.081 -3.093 0.244 2.331 -1.135 RESID 13 (K): -4.515 0.534 -0.115 -0.243 0.210 -0.168 RESID 14 (E): 3.049 0.262 -2.061 -0.532 2.651 -0.613 RESID 15 (E): 0.403 0.002 -0.919 -0.721 0.569 -0.136 RESID 16 (A): -1.059 0.238 -0.681 -0.733 0.992 0.647 RESID 17 (I): -3.585 0.322 0.229 -0.564 1.735 -0.136 RESID 18 (K): -1.748 -0.219 -1.657 0.344 1.860 -0.140 RESID 19 (E): 2.925 0.152 -0.281 -0.203 -0.456 -0.241 RESID 20 (L): 1.960 -0.310 -0.196 -0.833 1.517 0.649 RESID 21 (V): -0.074 0.152 -1.284 0.365 -0.146 -0.232 RESID 22 (D): -4.383 -0.020 -1.092 0.306 -0.226 -0.785 RESID 23 (A): 0.290 -1.642 1.709 1.487 -2.138 -0.000 RESID 24 (G): -0.664 ----- 1.372 0.130 ----- 0.167 RESID 25 (T): 5.044 -0.093 0.007 1.188 0.044 0.022 RESID 26 (A): 1.239 -0.498 -3.627 -2.058 -0.339 -0.826 RESID 27 (E): 1.220 -1.314 -1.909 0.813 -0.228 0.641 RESID 28 (K): -4.461 -0.503 -0.388 0.560 -0.251 -1.094 RESID 29 (Y): -1.501 -0.057 -0.532 -0.620 -0.454 -1.320 RESID 30 (F): -0.307 0.114 0.543 -1.842 -1.094 0.293 RESID 31 (K): 0.853 -0.163 -0.635 0.856 -0.387 0.684 RESID 32 (L): -2.631 0.065 1.724 -0.244 -0.846 -1.027 RESID 33 (I): -1.277 0.015 1.099 0.132 -0.238 -0.982 RESID 34 (A): -0.616 0.087 0.222 -0.591 0.835 0.293 RESID 35 (N): -0.488 -0.016 -3.037 -0.237 -0.381 0.631 RESID 36 (A): 0.318 0.059 -0.454 0.045 0.014 -0.439 RESID 37 (K): -2.475 0.123 -1.899 -2.127 0.652 -0.463 RESID 38 (T): -0.388 -0.214 0.146 -0.480 -1.348 -0.104 RESID 39 (V): 4.267 -0.338 0.445 0.454 -0.593 -0.087 RESID 40 (E): -0.447 0.040 -0.563 -0.952 -0.090 -0.402 RESID 41 (G): -0.542 ----- 1.547 0.424 ----- -0.062 RESID 42 (V): -0.509 -0.149 1.927 1.764 -0.410 0.143 RESID 43 (W): 2.139 0.201 0.630 1.115 -0.803 0.547 RESID 44 (T): -6.146 -0.057 -0.600 -0.066 0.992 0.316 RESID 45 (Y): -2.526 0.002 -0.294 -0.282 -0.451 -0.148 RESID 46 (K): 1.807 -0.133 -0.378 -0.959 -0.473 -0.868 RESID 47 (D): -0.030 -0.649 2.802 2.662 1.556 -0.385 RESID 48 (E): -0.431 -0.172 0.937 1.711 -1.865 1.065 RESID 49 (I): -6.550 0.297 0.988 0.505 -0.028 -1.337 RESID 50 (K): 4.992 0.482 -0.625 -1.048 0.487 -0.200 RESID 51 (T): -2.739 0.438 0.513 1.567 2.199 -0.661 RESID 52 (F): 3.809 0.430 -1.147 0.507 -0.198 1.060 RESID 53 (T): 2.398 0.488 -1.017 0.938 -1.168 -0.274 RESID 54 (V): -0.718 0.482 -2.437 -1.732 0.297 0.260 RESID 55 (T): -0.319 -0.332 -0.066 -0.130 0.917 -0.047 DATA CS_STAT_INFO N RMS: 3.045 ppm Count: 54 Average Difference: 0.144 +/- 3.071 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 52 Average Difference: 0.061 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 1.419 ppm Count: 54 Average Difference: 0.360 +/- 1.385 ppm DATA CS_STAT_INFO CA RMS: 1.212 ppm Count: 54 Average Difference: -0.065 +/- 1.221 ppm DATA CS_STAT_INFO CB RMS: 1.143 ppm Count: 52 Average Difference: 0.055 +/- 1.153 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 54 Average Difference: 0.114 +/- 0.601 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 117.133 6.767 RESID 2 (T): HA 4.311 4.311 4.367 -0.056 RESID 2 (T): C 172.130 172.130 173.931 -1.801 RESID 2 (T): CA 63.855 63.855 62.382 1.473 RESID 2 (T): CB 68.688 68.688 69.313 -0.625 RESID 2 (T): H 8.670 8.670 8.355 0.315 RESID 3 (Y): N 127.206 127.206 128.029 -0.823 RESID 3 (Y): HA 5.361 5.361 4.973 0.388 RESID 3 (Y): C 173.427 173.427 174.220 -0.793 RESID 3 (Y): CA 57.953 57.953 57.258 0.695 RESID 3 (Y): CB 43.108 43.108 42.965 0.143 RESID 3 (Y): H 8.657 8.657 8.770 -0.113 RESID 4 (K): N 120.377 120.377 123.051 -2.674 RESID 4 (K): HA 5.401 5.401 5.733 -0.332 RESID 4 (K): C 172.296 172.296 174.819 -2.523 RESID 4 (K): CA 54.660 54.660 54.104 0.556 RESID 4 (K): CB 35.950 35.950 37.403 -1.453 RESID 4 (K): H 8.599 8.599 8.454 0.145 RESID 5 (L): N 126.484 126.484 122.262 4.222 RESID 5 (L): HA 5.023 5.023 5.518 -0.495 RESID 5 (L): C 174.359 174.359 174.885 -0.526 RESID 5 (L): CA 52.537 52.537 53.666 -1.129 RESID 5 (L): CB 44.162 44.162 46.680 -2.518 RESID 5 (L): H 8.781 8.781 8.670 0.111 RESID 6 (I): N 126.235 126.235 122.323 3.912 RESID 6 (I): HA 4.368 4.368 5.066 -0.698 RESID 6 (I): C 173.982 173.982 174.753 -0.771 RESID 6 (I): CA 60.462 60.462 59.768 0.694 RESID 6 (I): CB 38.716 38.716 39.906 -1.190 RESID 6 (I): H 8.895 8.895 8.387 0.508 RESID 7 (L): N 125.986 125.986 127.963 -1.977 RESID 7 (L): HA 4.397 4.397 4.777 -0.380 RESID 7 (L): C 173.915 173.915 175.268 -1.353 RESID 7 (L): CA 53.629 53.629 53.947 -0.318 RESID 7 (L): CB 41.312 41.312 44.245 -2.933 RESID 7 (L): H 8.627 8.627 7.935 0.692 RESID 8 (N): N 125.244 125.244 119.510 5.734 RESID 8 (N): HA 5.070 5.070 5.085 -0.015 RESID 8 (N): C 173.960 173.960 174.735 -0.775 RESID 8 (N): CA 51.813 51.813 52.548 -0.735 RESID 8 (N): CB 37.862 37.862 40.743 -2.881 RESID 8 (N): H 8.762 8.762 8.841 -0.079 RESID 9 (L): N 121.294 121.294 120.252 1.042 RESID 9 (L): HA 4.633 4.633 4.663 -0.030 RESID 9 (L): C 176.821 176.821 177.082 -0.261 RESID 9 (L): CA 53.418 53.418 56.212 -2.794 RESID 9 (L): CB 41.422 41.422 42.782 -1.359 RESID 9 (L): H 7.409 7.409 8.512 -1.103 RESID 10 (K): N 120.567 120.567 119.210 1.357 RESID 10 (K): HA 3.936 3.936 4.532 -0.596 RESID 10 (K): C 179.217 179.217 177.333 1.884 RESID 10 (K): CA 59.712 59.712 56.836 2.876 RESID 10 (K): CB 31.806 31.806 33.115 -1.309 RESID 10 (K): H 8.935 8.935 8.061 0.874 RESID 11 (Q): N 112.875 112.875 117.264 -4.389 RESID 11 (Q): HA 4.311 4.311 4.420 -0.109 RESID 11 (Q): C 174.891 174.891 175.394 -0.503 RESID 11 (Q): CA 55.966 55.966 55.679 0.287 RESID 11 (Q): CB 29.158 29.158 29.762 -0.604 RESID 11 (Q): H 8.296 8.296 7.970 0.326 RESID 12 (A): N 119.661 119.661 126.159 -6.498 RESID 12 (A): HA 4.325 4.325 4.352 -0.027 RESID 12 (A): C 173.760 173.760 177.528 -3.768 RESID 12 (A): CA 52.509 52.509 51.862 0.647 RESID 12 (A): CB 21.412 21.412 18.855 2.557 RESID 12 (A): H 6.849 6.849 8.056 -1.207 RESID 13 (K): N 119.342 119.342 123.197 -3.855 RESID 13 (K): HA 5.271 5.271 4.690 0.581 RESID 13 (K): C 175.801 175.801 175.698 0.103 RESID 13 (K): CA 55.135 55.135 55.233 -0.098 RESID 13 (K): CB 33.692 33.692 33.378 0.314 RESID 13 (K): H 8.050 8.050 8.367 -0.317 RESID 14 (E): N 123.266 123.266 120.627 2.639 RESID 14 (E): HA 4.739 4.739 4.415 0.324 RESID 14 (E): C 173.316 173.316 175.332 -2.016 RESID 14 (E): CA 54.842 54.842 55.151 -0.309 RESID 14 (E): CB 34.360 34.360 32.004 2.356 RESID 14 (E): H 8.327 8.327 8.875 -0.548 RESID 15 (E): N 119.898 119.898 120.142 -0.244 RESID 15 (E): HA 5.509 5.509 5.581 -0.072 RESID 15 (E): C 174.270 174.270 175.134 -0.864 RESID 15 (E): CA 54.655 54.655 55.108 -0.453 RESID 15 (E): CB 34.031 34.031 33.642 0.389 RESID 15 (E): H 8.386 8.386 8.473 -0.087 RESID 16 (A): N 125.415 125.415 125.965 -0.550 RESID 16 (A): HA 4.874 4.874 4.664 0.210 RESID 16 (A): C 174.403 174.403 174.954 -0.551 RESID 16 (A): CA 51.364 51.364 52.024 -0.660 RESID 16 (A): CB 22.496 22.496 21.611 0.885 RESID 16 (A): H 8.911 8.911 8.312 0.599 RESID 17 (I): N 117.476 117.476 120.077 -2.601 RESID 17 (I): HA 5.468 5.468 5.324 0.144 RESID 17 (I): C 175.712 175.712 175.202 0.510 RESID 17 (I): CA 59.873 59.873 60.485 -0.612 RESID 17 (I): CB 42.163 42.163 41.276 0.887 RESID 17 (I): H 8.329 8.329 8.416 -0.087 RESID 18 (K): N 125.884 125.884 127.625 -1.741 RESID 18 (K): HA 4.420 4.420 4.762 -0.342 RESID 18 (K): C 172.873 172.873 174.770 -1.897 RESID 18 (K): CA 55.119 55.119 55.019 0.100 RESID 18 (K): CB 37.230 37.230 35.848 1.382 RESID 18 (K): H 9.050 9.050 9.443 -0.393 RESID 19 (E): N 128.105 128.105 126.647 1.458 RESID 19 (E): HA 4.973 4.973 4.752 0.221 RESID 19 (E): C 175.135 175.135 175.764 -0.629 RESID 19 (E): CA 55.400 55.400 55.880 -0.480 RESID 19 (E): CB 29.316 29.316 30.125 -0.809 RESID 19 (E): H 8.241 8.241 8.586 -0.345 RESID 20 (L): N 127.206 127.206 125.561 1.645 RESID 20 (L): HA 4.215 4.215 4.557 -0.342 RESID 20 (L): C 177.531 177.531 177.250 0.281 RESID 20 (L): CA 53.206 53.206 53.608 -0.403 RESID 20 (L): CB 45.684 45.684 43.773 1.911 RESID 20 (L): H 8.563 8.563 8.099 0.464 RESID 21 (V): N 116.204 116.204 118.485 -2.281 RESID 21 (V): HA 4.014 4.014 3.742 0.272 RESID 21 (V): C 175.002 175.002 175.683 -0.681 RESID 21 (V): CA 65.334 65.334 64.635 0.699 RESID 21 (V): CB 31.927 31.927 32.309 -0.382 RESID 21 (V): H 8.094 8.094 8.523 -0.429 RESID 22 (D): N 114.375 114.375 116.823 -2.448 RESID 22 (D): HA 4.838 4.838 4.874 -0.036 RESID 22 (D): C 174.536 174.536 174.867 -0.331 RESID 22 (D): CA 53.147 53.147 52.917 0.230 RESID 22 (D): CB 42.692 42.692 43.091 -0.399 RESID 22 (D): H 6.862 6.862 7.492 -0.630 RESID 23 (A): N 121.084 121.084 120.130 0.954 RESID 23 (A): HA 3.000 3.000 4.799 -1.799 RESID 23 (A): C 180.082 180.082 178.100 1.982 RESID 23 (A): CA 54.843 54.843 52.973 1.870 RESID 23 (A): CB 17.620 17.620 19.293 -1.673 RESID 23 (A): H 8.389 8.389 8.306 0.083 RESID 24 (G): N 108.035 108.035 108.829 -0.794 RESID 24 (G): C 176.910 176.910 175.771 1.139 RESID 24 (G): CA 47.033 47.033 46.444 0.589 RESID 24 (G): H 8.391 8.391 8.229 0.162 RESID 25 (T): N 120.237 120.237 114.363 5.874 RESID 25 (T): HA 4.000 4.000 4.081 -0.081 RESID 25 (T): C 176.555 176.555 176.463 0.092 RESID 25 (T): CA 66.900 66.900 64.985 1.915 RESID 25 (T): CB 68.095 68.095 68.916 -0.821 RESID 25 (T): H 8.071 8.071 8.088 -0.017 RESID 26 (A): N 124.685 124.685 122.902 1.783 RESID 26 (A): HA 3.461 3.461 4.102 -0.641 RESID 26 (A): C 175.734 175.734 179.175 -3.441 RESID 26 (A): CA 52.843 52.843 54.223 -1.380 RESID 26 (A): CB 17.402 17.402 17.526 -0.124 RESID 26 (A): H 7.444 7.444 8.063 -0.619 RESID 27 (E): N 119.278 119.278 118.987 0.291 RESID 27 (E): HA 2.797 2.797 3.902 -1.105 RESID 27 (E): C 177.131 177.131 178.740 -1.609 RESID 27 (E): CA 60.137 60.137 59.484 0.653 RESID 27 (E): CB 29.227 29.227 29.311 -0.084 RESID 27 (E): H 8.121 8.121 7.823 0.298 RESID 28 (K): N 115.377 115.377 119.224 -3.847 RESID 28 (K): HA 3.640 3.640 4.106 -0.466 RESID 28 (K): C 178.640 178.640 178.873 -0.233 RESID 28 (K): CA 59.851 59.851 59.208 0.643 RESID 28 (K): CB 32.406 32.406 32.494 -0.088 RESID 28 (K): H 6.847 6.847 8.145 -1.298 RESID 29 (Y): N 119.713 119.713 121.223 -1.510 RESID 29 (Y): HA 4.109 4.109 4.136 -0.027 RESID 29 (Y): C 177.619 177.619 177.990 -0.371 RESID 29 (Y): CA 61.273 61.273 62.076 -0.803 RESID 29 (Y): CB 37.974 37.974 38.663 -0.689 RESID 29 (Y): H 7.358 7.358 7.868 -0.510 RESID 30 (F): N 117.565 117.565 117.213 0.352 RESID 30 (F): HA 4.507 4.507 4.292 0.215 RESID 30 (F): C 178.507 178.507 177.998 0.509 RESID 30 (F): CA 57.562 57.562 59.834 -2.272 RESID 30 (F): CB 37.623 37.623 38.601 -0.978 RESID 30 (F): H 8.601 8.601 8.523 0.078 RESID 31 (K): N 121.534 121.534 120.268 1.266 RESID 31 (K): HA 4.018 4.018 4.052 -0.034 RESID 31 (K): C 178.751 178.751 178.873 -0.122 RESID 31 (K): CA 59.959 59.959 59.644 0.315 RESID 31 (K): CB 31.704 31.704 32.393 -0.689 RESID 31 (K): H 8.310 8.310 7.636 0.674 RESID 32 (L): N 118.368 118.368 121.320 -2.952 RESID 32 (L): HA 4.126 4.126 4.010 0.116 RESID 32 (L): C 180.636 180.636 178.386 2.250 RESID 32 (L): CA 58.090 58.090 58.041 0.049 RESID 32 (L): CB 41.297 41.297 42.002 -0.705 RESID 32 (L): H 6.890 6.890 7.931 -1.041 RESID 33 (I): N 118.866 118.866 119.508 -0.642 RESID 33 (I): HA 3.697 3.697 3.535 0.162 RESID 33 (I): C 178.485 178.485 177.211 1.274 RESID 33 (I): CA 63.884 63.884 63.532 0.352 RESID 33 (I): CB 37.514 37.514 37.583 -0.069 RESID 33 (I): H 6.985 6.985 7.698 -0.713 RESID 34 (A): N 121.160 121.160 121.197 -0.037 RESID 34 (A): HA 3.939 3.939 3.913 0.026 RESID 34 (A): C 179.372 179.372 179.467 -0.095 RESID 34 (A): CA 55.233 55.233 55.265 -0.032 RESID 34 (A): CB 18.674 18.674 17.909 0.765 RESID 34 (A): H 8.312 8.312 7.965 0.347 RESID 35 (N): N 116.166 116.166 116.058 0.108 RESID 35 (N): HA 4.586 4.586 4.550 0.036 RESID 35 (N): C 173.871 173.871 175.839 -1.968 RESID 35 (N): CA 55.695 55.695 55.549 0.146 RESID 35 (N): CB 38.131 38.131 38.383 -0.252 RESID 35 (N): H 8.222 8.222 7.911 0.311 RESID 36 (A): N 121.269 121.269 121.325 -0.056 RESID 36 (A): HA 4.280 4.280 4.356 -0.076 RESID 36 (A): C 178.507 178.507 178.609 -0.102 RESID 36 (A): CA 54.083 54.083 53.576 0.507 RESID 36 (A): CB 18.911 18.911 19.198 -0.287 RESID 36 (A): H 7.397 7.397 7.197 0.200 RESID 37 (K): N 116.114 116.114 118.840 -2.726 RESID 37 (K): HA 4.306 4.306 4.258 0.048 RESID 37 (K): C 175.401 175.401 177.247 -1.846 RESID 37 (K): CA 56.263 56.263 57.358 -1.095 RESID 37 (K): CB 33.931 33.931 33.326 0.605 RESID 37 (K): H 7.371 7.371 8.202 -0.831 RESID 38 (T): N 113.187 113.187 113.330 -0.143 RESID 38 (T): HA 4.300 4.300 4.458 -0.158 RESID 38 (T): C 173.139 173.139 172.669 0.470 RESID 38 (T): CA 61.530 61.530 61.865 -0.335 RESID 38 (T): CB 69.468 69.468 71.542 -2.074 RESID 38 (T): H 7.812 7.812 7.821 -0.009 RESID 39 (V): N 122.490 122.490 122.946 -0.456 RESID 39 (V): HA 4.252 4.252 4.296 -0.044 RESID 39 (V): C 174.869 174.869 173.784 1.085 RESID 39 (V): CA 62.510 62.510 63.171 -0.661 RESID 39 (V): CB 32.661 32.661 32.737 -0.076 RESID 39 (V): H 8.091 8.091 8.335 -0.244 RESID 40 (E): N 124.998 124.998 127.228 -2.230 RESID 40 (E): HA 4.544 4.544 4.621 -0.077 RESID 40 (E): C 174.913 174.913 175.443 -0.530 RESID 40 (E): CA 55.397 55.397 56.407 -1.010 RESID 40 (E): CB 30.497 30.497 30.426 0.071 RESID 40 (E): H 8.479 8.479 8.870 -0.391 RESID 41 (G): N 107.295 107.295 107.759 -0.464 RESID 41 (G): C 174.558 174.558 173.019 1.539 RESID 41 (G): CA 45.301 45.301 44.583 0.718 RESID 41 (G): H 7.868 7.868 7.798 0.070 RESID 42 (V): N 120.789 120.789 120.546 0.243 RESID 42 (V): HA 4.384 4.384 4.418 -0.034 RESID 42 (V): C 176.399 176.399 174.756 1.643 RESID 42 (V): CA 62.467 62.467 61.294 1.173 RESID 42 (V): CB 33.393 33.393 33.528 -0.135 RESID 42 (V): H 8.087 8.087 7.956 0.131 RESID 43 (W): N 130.892 130.892 127.030 3.862 RESID 43 (W): HA 5.248 5.248 5.312 -0.064 RESID 43 (W): C 176.821 176.821 176.098 0.723 RESID 43 (W): CA 58.026 58.026 56.347 1.679 RESID 43 (W): CB 29.775 29.775 31.574 -1.799 RESID 43 (W): H 9.224 9.224 8.470 0.754 RESID 44 (T): N 114.739 114.739 120.457 -5.718 RESID 44 (T): HA 4.802 4.802 4.852 -0.050 RESID 44 (T): C 171.963 171.963 172.549 -0.586 RESID 44 (T): CA 60.996 60.996 61.367 -0.371 RESID 44 (T): CB 72.649 72.649 71.110 1.539 RESID 44 (T): H 9.093 9.093 9.308 -0.215 RESID 45 (Y): N 121.068 121.068 126.125 -5.057 RESID 45 (Y): HA 5.004 5.004 5.271 -0.267 RESID 45 (Y): C 173.472 173.472 174.477 -1.005 RESID 45 (Y): CA 57.084 57.084 56.243 0.841 RESID 45 (Y): CB 41.234 41.234 42.159 -0.925 RESID 45 (Y): H 8.474 8.474 8.761 -0.287 RESID 46 (K): N 128.497 128.497 124.681 3.816 RESID 46 (K): HA 4.333 4.333 4.424 -0.091 RESID 46 (K): C 174.847 174.847 174.816 0.031 RESID 46 (K): CA 53.972 53.972 54.828 -0.856 RESID 46 (K): CB 33.847 33.847 34.204 -0.357 RESID 46 (K): H 7.144 7.144 7.132 0.012 RESID 47 (D): N 126.400 126.400 125.198 1.202 RESID 47 (D): HA 4.004 4.004 4.173 -0.169 RESID 47 (D): C 179.191 179.191 177.410 1.781 RESID 47 (D): CA 57.428 57.428 56.396 1.032 RESID 47 (D): CB 42.288 42.288 40.527 1.761 RESID 47 (D): H 8.513 8.513 8.755 -0.242 RESID 48 (E): N 118.126 118.126 119.105 -0.979 RESID 48 (E): HA 4.073 4.073 4.048 0.025 RESID 48 (E): C 176.976 176.976 177.061 -0.085 RESID 48 (E): CA 60.040 60.040 59.043 0.997 RESID 48 (E): CB 28.657 28.657 29.448 -0.791 RESID 48 (E): H 9.618 9.618 8.437 1.181 RESID 49 (I): N 105.335 105.335 115.743 -10.408 RESID 49 (I): HA 4.619 4.619 4.030 0.589 RESID 49 (I): C 175.290 175.290 174.627 0.663 RESID 49 (I): CA 60.389 60.389 60.449 -0.060 RESID 49 (I): CB 38.341 38.341 38.125 0.216 RESID 49 (I): H 6.187 6.187 7.559 -1.372 RESID 50 (K): N 124.144 124.144 119.318 4.826 RESID 50 (K): HA 4.173 4.173 3.597 0.576 RESID 50 (K): C 174.159 174.159 173.874 0.285 RESID 50 (K): CA 55.916 55.916 56.798 -0.882 RESID 50 (K): CB 29.349 29.349 29.148 0.201 RESID 50 (K): H 7.659 7.659 8.003 -0.344 RESID 51 (T): N 109.166 109.166 116.563 -7.397 RESID 51 (T): HA 5.650 5.650 5.068 0.582 RESID 51 (T): C 173.405 173.405 173.192 0.213 RESID 51 (T): CA 62.262 62.262 61.959 0.303 RESID 51 (T): CB 73.271 73.271 70.845 2.426 RESID 51 (T): H 6.843 6.843 7.307 -0.464 RESID 52 (F): N 130.917 130.917 128.656 2.261 RESID 52 (F): HA 5.559 5.559 5.096 0.463 RESID 52 (F): C 173.627 173.627 175.256 -1.629 RESID 52 (F): CA 57.270 57.270 56.949 0.321 RESID 52 (F): CB 42.155 42.155 41.261 0.894 RESID 52 (F): H 10.025 10.025 8.896 1.129 RESID 53 (T): N 117.627 117.627 116.509 1.118 RESID 53 (T): HA 5.217 5.217 4.867 0.350 RESID 53 (T): C 171.586 171.586 172.846 -1.260 RESID 53 (T): CA 61.724 61.724 60.667 1.057 RESID 53 (T): CB 70.567 70.567 71.644 -1.077 RESID 53 (T): H 8.927 8.927 9.559 -0.632 RESID 54 (V): N 124.587 124.587 125.985 -1.398 RESID 54 (V): HA 4.427 4.427 4.186 0.241 RESID 54 (V): C 172.873 172.873 175.905 -3.032 RESID 54 (V): CA 59.619 59.619 60.826 -1.207 RESID 54 (V): CB 32.662 32.662 32.108 0.554 RESID 54 (V): H 8.302 8.302 8.163 0.139 RESID 55 (T): N 124.116 124.116 119.769 4.347 RESID 55 (T): HA 4.769 4.769 4.824 -0.055 RESID 55 (T): C 173.294 173.294 174.647 -1.353 RESID 55 (T): CA 61.698 61.698 59.972 1.726 RESID 55 (T): CB 71.382 71.382 69.860 1.522 RESID 55 (T): H 8.229 8.229 8.410 -0.181 N HA C CA CB H RESID 3 (Y): -0.823 0.388 -0.793 0.695 0.143 -0.113 RESID 4 (K): -2.674 -0.332 -2.523 0.556 -1.453 0.145 RESID 5 (L): 4.222 -0.495 -0.526 -1.129 -2.518 0.111 RESID 6 (I): 3.912 -0.698 -0.771 0.694 -1.190 0.508 RESID 7 (L): -1.977 -0.380 -1.353 -0.318 -2.933 0.692 RESID 8 (N): 5.734 -0.015 -0.775 -0.735 -2.881 -0.079 RESID 9 (L): 1.042 -0.030 -0.261 -2.794 -1.359 -1.103 RESID 10 (K): 1.357 -0.596 1.884 2.876 -1.309 0.874 RESID 11 (Q): -4.389 -0.109 -0.503 0.287 -0.604 0.326 RESID 12 (A): -6.498 -0.027 -3.768 0.647 2.557 -1.207 RESID 13 (K): -3.855 0.581 0.103 -0.098 0.314 -0.317 RESID 14 (E): 2.639 0.324 -2.016 -0.309 2.356 -0.548 RESID 15 (E): -0.244 -0.072 -0.864 -0.453 0.389 -0.087 RESID 16 (A): -0.550 0.210 -0.551 -0.660 0.885 0.599 RESID 17 (I): -2.601 0.144 0.510 -0.612 0.887 -0.087 RESID 18 (K): -1.741 -0.342 -1.897 0.100 1.382 -0.393 RESID 19 (E): 1.458 0.221 -0.629 -0.480 -0.809 -0.345 RESID 20 (L): 1.645 -0.342 0.281 -0.403 1.911 0.464 RESID 21 (V): -2.281 0.272 -0.681 0.699 -0.382 -0.429 RESID 22 (D): -2.448 -0.036 -0.331 0.230 -0.399 -0.630 RESID 23 (A): 0.954 -1.799 1.982 1.870 -1.673 0.083 RESID 24 (G): -0.794 ----- 1.139 0.589 ----- 0.162 RESID 25 (T): 5.874 -0.081 0.092 1.915 -0.821 -0.017 RESID 26 (A): 1.783 -0.641 -3.441 -1.380 -0.124 -0.619 RESID 27 (E): 0.291 -1.105 -1.609 0.653 -0.084 0.298 RESID 28 (K): -3.847 -0.466 -0.233 0.643 -0.088 -1.298 RESID 29 (Y): -1.510 -0.027 -0.371 -0.803 -0.689 -0.510 RESID 30 (F): 0.352 0.215 0.509 -2.272 -0.978 0.078 RESID 31 (K): 1.266 -0.034 -0.122 0.315 -0.689 0.674 RESID 32 (L): -2.952 0.116 2.250 0.049 -0.705 -1.041 RESID 33 (I): -0.642 0.162 1.274 0.352 -0.069 -0.713 RESID 34 (A): -0.037 0.026 -0.095 -0.032 0.765 0.347 RESID 35 (N): 0.108 0.036 -1.968 0.146 -0.252 0.311 RESID 36 (A): -0.056 -0.076 -0.102 0.507 -0.287 0.200 RESID 37 (K): -2.726 0.048 -1.846 -1.095 0.605 -0.831 RESID 38 (T): -0.143 -0.158 0.470 -0.335 -2.074 -0.009 RESID 39 (V): -0.456 -0.044 1.085 -0.661 -0.076 -0.244 RESID 40 (E): -2.230 -0.077 -0.530 -1.010 0.071 -0.391 RESID 41 (G): -0.464 ----- 1.539 0.718 ----- 0.070 RESID 42 (V): 0.243 -0.034 1.643 1.173 -0.135 0.131 RESID 43 (W): 3.862 -0.064 0.723 1.679 -1.799 0.754 RESID 44 (T): -5.718 -0.050 -0.586 -0.371 1.539 -0.215 RESID 45 (Y): -5.057 -0.267 -1.005 0.841 -0.925 -0.287 RESID 46 (K): 3.816 -0.091 0.031 -0.856 -0.357 0.012 RESID 47 (D): 1.202 -0.169 1.781 1.032 1.761 -0.242 RESID 48 (E): -0.979 0.025 -0.085 0.997 -0.791 1.181 RESID 49 (I): -10.408 0.589 0.663 -0.060 0.216 -1.372 RESID 50 (K): 4.826 0.576 0.285 -0.882 0.201 -0.344 RESID 51 (T): -7.397 0.582 0.213 0.303 2.426 -0.464 RESID 52 (F): 2.261 0.463 -1.629 0.321 0.894 1.129 RESID 53 (T): 1.118 0.350 -1.260 1.057 -1.077 -0.632 RESID 54 (V): -1.398 0.241 -3.032 -1.207 0.554 0.139 RESID 55 (T): 4.347 -0.055 -1.353 1.726 1.522 -0.181 DATA CS_STAT_INFO N RMS: 3.388 ppm Count: 54 Average Difference: 0.293 +/- 3.407 ppm DATA CS_STAT_INFO HA RMS: 0.419 ppm Count: 52 Average Difference: 0.061 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 1.384 ppm Count: 54 Average Difference: 0.386 +/- 1.341 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 54 Average Difference: -0.115 +/- 1.042 ppm DATA CS_STAT_INFO CB RMS: 1.269 ppm Count: 52 Average Difference: 0.169 +/- 1.270 ppm DATA CS_STAT_INFO HN RMS: 0.578 ppm Count: 54 Average Difference: 0.095 +/- 0.576 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 122.344 1.556 RESID 2 (T): HA 4.311 4.311 4.678 -0.367 RESID 2 (T): C 172.130 172.130 173.239 -1.109 RESID 2 (T): CA 63.855 63.855 62.066 1.789 RESID 2 (T): CB 68.688 68.688 69.035 -0.347 RESID 2 (T): H 8.670 8.670 8.388 0.282 RESID 3 (Y): N 127.206 127.206 127.361 -0.155 RESID 3 (Y): HA 5.361 5.361 5.039 0.322 RESID 3 (Y): C 173.427 173.427 174.501 -1.074 RESID 3 (Y): CA 57.953 57.953 57.806 0.147 RESID 3 (Y): CB 43.108 43.108 42.442 0.666 RESID 3 (Y): H 8.657 8.657 8.651 0.006 RESID 4 (K): N 120.377 120.377 124.290 -3.913 RESID 4 (K): HA 5.401 5.401 5.469 -0.068 RESID 4 (K): C 172.296 172.296 174.272 -1.976 RESID 4 (K): CA 54.660 54.660 54.183 0.477 RESID 4 (K): CB 35.950 35.950 36.901 -0.951 RESID 4 (K): H 8.599 8.599 8.416 0.183 RESID 5 (L): N 126.484 126.484 121.025 5.459 RESID 5 (L): HA 5.023 5.023 5.398 -0.375 RESID 5 (L): C 174.359 174.359 174.857 -0.498 RESID 5 (L): CA 52.537 52.537 52.900 -0.363 RESID 5 (L): CB 44.162 44.162 46.346 -2.184 RESID 5 (L): H 8.781 8.781 8.278 0.503 RESID 6 (I): N 126.235 126.235 122.731 3.504 RESID 6 (I): HA 4.368 4.368 5.069 -0.701 RESID 6 (I): C 173.982 173.982 174.720 -0.738 RESID 6 (I): CA 60.462 60.462 58.719 1.743 RESID 6 (I): CB 38.716 38.716 38.343 0.373 RESID 6 (I): H 8.895 8.895 8.667 0.228 RESID 7 (L): N 125.986 125.986 127.751 -1.765 RESID 7 (L): HA 4.397 4.397 4.564 -0.167 RESID 7 (L): C 173.915 173.915 174.973 -1.058 RESID 7 (L): CA 53.629 53.629 54.047 -0.418 RESID 7 (L): CB 41.312 41.312 43.454 -2.142 RESID 7 (L): H 8.627 8.627 8.069 0.558 RESID 8 (N): N 125.244 125.244 119.831 5.413 RESID 8 (N): HA 5.070 5.070 5.054 0.016 RESID 8 (N): C 173.960 173.960 174.887 -0.927 RESID 8 (N): CA 51.813 51.813 52.441 -0.628 RESID 8 (N): CB 37.862 37.862 40.784 -2.922 RESID 8 (N): H 8.762 8.762 8.573 0.189 RESID 9 (L): N 121.294 121.294 123.177 -1.883 RESID 9 (L): HA 4.633 4.633 4.575 0.058 RESID 9 (L): C 176.821 176.821 177.277 -0.456 RESID 9 (L): CA 53.418 53.418 55.789 -2.371 RESID 9 (L): CB 41.422 41.422 42.108 -0.686 RESID 9 (L): H 7.409 7.409 8.215 -0.806 RESID 10 (K): N 120.567 120.567 119.190 1.377 RESID 10 (K): HA 3.936 3.936 4.136 -0.200 RESID 10 (K): C 179.217 179.217 177.747 1.470 RESID 10 (K): CA 59.712 59.712 58.583 1.129 RESID 10 (K): CB 31.806 31.806 32.668 -0.862 RESID 10 (K): H 8.935 8.935 8.201 0.734 RESID 11 (Q): N 112.875 112.875 116.223 -3.348 RESID 11 (Q): HA 4.311 4.311 4.348 -0.037 RESID 11 (Q): C 174.891 174.891 174.956 -0.065 RESID 11 (Q): CA 55.966 55.966 55.821 0.145 RESID 11 (Q): CB 29.158 29.158 29.660 -0.502 RESID 11 (Q): H 8.296 8.296 7.884 0.412 RESID 12 (A): N 119.661 119.661 124.630 -4.969 RESID 12 (A): HA 4.325 4.325 4.300 0.025 RESID 12 (A): C 173.760 173.760 176.477 -2.717 RESID 12 (A): CA 52.509 52.509 52.210 0.299 RESID 12 (A): CB 21.412 21.412 19.511 1.901 RESID 12 (A): H 6.849 6.849 8.033 -1.184 RESID 13 (K): N 119.342 119.342 119.875 -0.533 RESID 13 (K): HA 5.271 5.271 4.866 0.405 RESID 13 (K): C 175.801 175.801 176.047 -0.246 RESID 13 (K): CA 55.135 55.135 55.075 0.059 RESID 13 (K): CB 33.692 33.692 33.461 0.231 RESID 13 (K): H 8.050 8.050 8.116 -0.066 RESID 14 (E): N 123.266 123.266 121.050 2.216 RESID 14 (E): HA 4.739 4.739 4.473 0.266 RESID 14 (E): C 173.316 173.316 175.409 -2.093 RESID 14 (E): CA 54.842 54.842 55.598 -0.756 RESID 14 (E): CB 34.360 34.360 31.790 2.570 RESID 14 (E): H 8.327 8.327 8.831 -0.504 RESID 15 (E): N 119.898 119.898 122.955 -3.057 RESID 15 (E): HA 5.509 5.509 5.075 0.434 RESID 15 (E): C 174.270 174.270 175.263 -0.993 RESID 15 (E): CA 54.655 54.655 55.092 -0.437 RESID 15 (E): CB 34.031 34.031 31.951 2.080 RESID 15 (E): H 8.386 8.386 8.661 -0.275 RESID 16 (A): N 125.415 125.415 128.429 -3.014 RESID 16 (A): HA 4.874 4.874 4.878 -0.004 RESID 16 (A): C 174.403 174.403 175.353 -0.950 RESID 16 (A): CA 51.364 51.364 52.002 -0.638 RESID 16 (A): CB 22.496 22.496 21.542 0.954 RESID 16 (A): H 8.911 8.911 8.321 0.590 RESID 17 (I): N 117.476 117.476 119.394 -1.918 RESID 17 (I): HA 5.468 5.468 5.402 0.066 RESID 17 (I): C 175.712 175.712 175.238 0.474 RESID 17 (I): CA 59.873 59.873 59.822 0.052 RESID 17 (I): CB 42.163 42.163 40.979 1.184 RESID 17 (I): H 8.329 8.329 8.248 0.081 RESID 18 (K): N 125.884 125.884 125.789 0.095 RESID 18 (K): HA 4.420 4.420 4.651 -0.231 RESID 18 (K): C 172.873 172.873 175.465 -2.592 RESID 18 (K): CA 55.119 55.119 55.394 -0.275 RESID 18 (K): CB 37.230 37.230 34.549 2.681 RESID 18 (K): H 9.050 9.050 9.440 -0.390 RESID 19 (E): N 128.105 128.105 125.561 2.544 RESID 19 (E): HA 4.973 4.973 4.917 0.056 RESID 19 (E): C 175.135 175.135 174.782 0.353 RESID 19 (E): CA 55.400 55.400 55.609 -0.209 RESID 19 (E): CB 29.316 29.316 29.457 -0.141 RESID 19 (E): H 8.241 8.241 8.648 -0.407 RESID 20 (L): N 127.206 127.206 126.647 0.559 RESID 20 (L): HA 4.215 4.215 4.626 -0.411 RESID 20 (L): C 177.531 177.531 176.723 0.808 RESID 20 (L): CA 53.206 53.206 54.342 -1.136 RESID 20 (L): CB 45.684 45.684 44.223 1.461 RESID 20 (L): H 8.563 8.563 8.189 0.374 RESID 21 (V): N 116.204 116.204 116.845 -0.641 RESID 21 (V): HA 4.014 4.014 4.398 -0.384 RESID 21 (V): C 175.002 175.002 174.723 0.279 RESID 21 (V): CA 65.334 65.334 62.154 3.180 RESID 21 (V): CB 31.927 31.927 31.663 0.264 RESID 21 (V): H 8.094 8.094 8.259 -0.165 RESID 22 (D): N 114.375 114.375 119.603 -5.228 RESID 22 (D): HA 4.838 4.838 4.683 0.155 RESID 22 (D): C 174.536 174.536 175.568 -1.032 RESID 22 (D): CA 53.147 53.147 54.389 -1.242 RESID 22 (D): CB 42.692 42.692 44.072 -1.380 RESID 22 (D): H 6.862 6.862 7.478 -0.616 RESID 23 (A): N 121.084 121.084 123.959 -2.875 RESID 23 (A): HA 3.000 3.000 4.352 -1.352 RESID 23 (A): C 180.082 180.082 178.565 1.517 RESID 23 (A): CA 54.843 54.843 53.934 0.909 RESID 23 (A): CB 17.620 17.620 19.355 -1.735 RESID 23 (A): H 8.389 8.389 8.613 -0.224 RESID 24 (G): N 108.035 108.035 107.977 0.058 RESID 24 (G): C 176.910 176.910 175.389 1.521 RESID 24 (G): CA 47.033 47.033 46.708 0.325 RESID 24 (G): H 8.391 8.391 8.144 0.247 RESID 25 (T): N 120.237 120.237 120.167 0.070 RESID 25 (T): HA 4.000 4.000 3.975 0.025 RESID 25 (T): C 176.555 176.555 176.552 0.003 RESID 25 (T): CA 66.900 66.900 67.364 -0.464 RESID 25 (T): CB 68.095 68.095 68.530 -0.435 RESID 25 (T): H 8.071 8.071 8.055 0.016 RESID 26 (A): N 124.685 124.685 122.459 2.226 RESID 26 (A): HA 3.461 3.461 3.938 -0.477 RESID 26 (A): C 175.734 175.734 179.242 -3.508 RESID 26 (A): CA 52.843 52.843 54.994 -2.151 RESID 26 (A): CB 17.402 17.402 17.956 -0.554 RESID 26 (A): H 7.444 7.444 7.616 -0.172 RESID 27 (E): N 119.278 119.278 118.364 0.914 RESID 27 (E): HA 2.797 2.797 4.136 -1.339 RESID 27 (E): C 177.131 177.131 178.909 -1.778 RESID 27 (E): CA 60.137 60.137 59.406 0.732 RESID 27 (E): CB 29.227 29.227 29.367 -0.140 RESID 27 (E): H 8.121 8.121 7.603 0.518 RESID 28 (K): N 115.377 115.377 119.831 -4.454 RESID 28 (K): HA 3.640 3.640 4.139 -0.499 RESID 28 (K): C 178.640 178.640 178.908 -0.268 RESID 28 (K): CA 59.851 59.851 59.286 0.565 RESID 28 (K): CB 32.406 32.406 32.576 -0.170 RESID 28 (K): H 6.847 6.847 8.233 -1.386 RESID 29 (Y): N 119.713 119.713 121.298 -1.585 RESID 29 (Y): HA 4.109 4.109 4.090 0.019 RESID 29 (Y): C 177.619 177.619 177.910 -0.291 RESID 29 (Y): CA 61.273 61.273 61.974 -0.702 RESID 29 (Y): CB 37.974 37.974 38.297 -0.324 RESID 29 (Y): H 7.358 7.358 8.658 -1.300 RESID 30 (F): N 117.565 117.565 117.651 -0.086 RESID 30 (F): HA 4.507 4.507 4.355 0.152 RESID 30 (F): C 178.507 178.507 177.909 0.598 RESID 30 (F): CA 57.562 57.562 60.476 -2.914 RESID 30 (F): CB 37.623 37.623 38.797 -1.174 RESID 30 (F): H 8.601 8.601 8.100 0.501 RESID 31 (K): N 121.534 121.534 120.743 0.791 RESID 31 (K): HA 4.018 4.018 4.149 -0.131 RESID 31 (K): C 178.751 178.751 179.307 -0.556 RESID 31 (K): CA 59.959 59.959 59.642 0.317 RESID 31 (K): CB 31.704 31.704 32.236 -0.531 RESID 31 (K): H 8.310 8.310 7.756 0.554 RESID 32 (L): N 118.368 118.368 120.923 -2.555 RESID 32 (L): HA 4.126 4.126 4.022 0.104 RESID 32 (L): C 180.636 180.636 178.543 2.093 RESID 32 (L): CA 58.090 58.090 58.128 -0.038 RESID 32 (L): CB 41.297 41.297 42.086 -0.789 RESID 32 (L): H 6.890 6.890 8.052 -1.162 RESID 33 (I): N 118.866 118.866 119.645 -0.779 RESID 33 (I): HA 3.697 3.697 3.665 0.032 RESID 33 (I): C 178.485 178.485 177.563 0.922 RESID 33 (I): CA 63.884 63.884 63.745 0.139 RESID 33 (I): CB 37.514 37.514 37.957 -0.443 RESID 33 (I): H 6.985 6.985 7.755 -0.770 RESID 34 (A): N 121.160 121.160 120.841 0.319 RESID 34 (A): HA 3.939 3.939 3.974 -0.035 RESID 34 (A): C 179.372 179.372 179.607 -0.235 RESID 34 (A): CA 55.233 55.233 55.576 -0.343 RESID 34 (A): CB 18.674 18.674 17.962 0.712 RESID 34 (A): H 8.312 8.312 8.710 -0.398 RESID 35 (N): N 116.166 116.166 114.410 1.756 RESID 35 (N): HA 4.586 4.586 4.699 -0.113 RESID 35 (N): C 173.871 173.871 175.817 -1.946 RESID 35 (N): CA 55.695 55.695 54.849 0.846 RESID 35 (N): CB 38.131 38.131 38.806 -0.675 RESID 35 (N): H 8.222 8.222 7.856 0.366 RESID 36 (A): N 121.269 121.269 120.045 1.224 RESID 36 (A): HA 4.280 4.280 4.392 -0.112 RESID 36 (A): C 178.507 178.507 178.240 0.267 RESID 36 (A): CA 54.083 54.083 53.471 0.612 RESID 36 (A): CB 18.911 18.911 19.296 -0.385 RESID 36 (A): H 7.397 7.397 7.809 -0.412 RESID 37 (K): N 116.114 116.114 117.082 -0.968 RESID 37 (K): HA 4.306 4.306 4.467 -0.161 RESID 37 (K): C 175.401 175.401 176.837 -1.436 RESID 37 (K): CA 56.263 56.263 56.966 -0.703 RESID 37 (K): CB 33.931 33.931 34.346 -0.415 RESID 37 (K): H 7.371 7.371 8.143 -0.772 RESID 38 (T): N 113.187 113.187 114.181 -0.994 RESID 38 (T): HA 4.300 4.300 4.405 -0.105 RESID 38 (T): C 173.139 173.139 172.214 0.925 RESID 38 (T): CA 61.530 61.530 62.762 -1.232 RESID 38 (T): CB 69.468 69.468 69.701 -0.232 RESID 38 (T): H 7.812 7.812 7.931 -0.119 RESID 39 (V): N 122.490 122.490 119.828 2.662 RESID 39 (V): HA 4.252 4.252 4.611 -0.359 RESID 39 (V): C 174.869 174.869 174.222 0.647 RESID 39 (V): CA 62.510 62.510 62.256 0.254 RESID 39 (V): CB 32.661 32.661 32.384 0.277 RESID 39 (V): H 8.091 8.091 7.969 0.122 RESID 40 (E): N 124.998 124.998 125.238 -0.240 RESID 40 (E): HA 4.544 4.544 4.663 -0.119 RESID 40 (E): C 174.913 174.913 175.729 -0.816 RESID 40 (E): CA 55.397 55.397 56.276 -0.879 RESID 40 (E): CB 30.497 30.497 30.483 0.014 RESID 40 (E): H 8.479 8.479 8.796 -0.317 RESID 41 (G): N 107.295 107.295 107.780 -0.485 RESID 41 (G): C 174.558 174.558 172.958 1.600 RESID 41 (G): CA 45.301 45.301 44.599 0.702 RESID 41 (G): H 7.868 7.868 7.753 0.115 RESID 42 (V): N 120.789 120.789 120.531 0.258 RESID 42 (V): HA 4.384 4.384 4.536 -0.152 RESID 42 (V): C 176.399 176.399 174.470 1.929 RESID 42 (V): CA 62.467 62.467 60.568 1.899 RESID 42 (V): CB 33.393 33.393 34.096 -0.703 RESID 42 (V): H 8.087 8.087 8.095 -0.008 RESID 43 (W): N 130.892 130.892 127.080 3.812 RESID 43 (W): HA 5.248 5.248 5.208 0.040 RESID 43 (W): C 176.821 176.821 176.158 0.663 RESID 43 (W): CA 58.026 58.026 56.415 1.611 RESID 43 (W): CB 29.775 29.775 30.982 -1.207 RESID 43 (W): H 9.224 9.224 8.572 0.652 RESID 44 (T): N 114.739 114.739 118.104 -3.365 RESID 44 (T): HA 4.802 4.802 4.842 -0.040 RESID 44 (T): C 171.963 171.963 172.494 -0.531 RESID 44 (T): CA 60.996 60.996 60.307 0.689 RESID 44 (T): CB 72.649 72.649 71.446 1.203 RESID 44 (T): H 9.093 9.093 9.286 -0.193 RESID 45 (Y): N 121.068 121.068 124.861 -3.793 RESID 45 (Y): HA 5.004 5.004 5.001 0.003 RESID 45 (Y): C 173.472 173.472 174.460 -0.988 RESID 45 (Y): CA 57.084 57.084 56.900 0.184 RESID 45 (Y): CB 41.234 41.234 42.034 -0.800 RESID 45 (Y): H 8.474 8.474 8.680 -0.206 RESID 46 (K): N 128.497 128.497 124.389 4.108 RESID 46 (K): HA 4.333 4.333 4.482 -0.149 RESID 46 (K): C 174.847 174.847 175.004 -0.157 RESID 46 (K): CA 53.972 53.972 55.063 -1.091 RESID 46 (K): CB 33.847 33.847 34.428 -0.581 RESID 46 (K): H 7.144 7.144 7.374 -0.230 RESID 47 (D): N 126.400 126.400 126.055 0.345 RESID 47 (D): HA 4.004 4.004 4.418 -0.414 RESID 47 (D): C 179.191 179.191 176.675 2.516 RESID 47 (D): CA 57.428 57.428 55.422 2.006 RESID 47 (D): CB 42.288 42.288 41.368 0.920 RESID 47 (D): H 8.513 8.513 8.744 -0.231 RESID 48 (E): N 118.126 118.126 118.565 -0.439 RESID 48 (E): HA 4.073 4.073 4.082 -0.009 RESID 48 (E): C 176.976 176.976 176.815 0.161 RESID 48 (E): CA 60.040 60.040 58.287 1.753 RESID 48 (E): CB 28.657 28.657 29.922 -1.266 RESID 48 (E): H 9.618 9.618 8.254 1.364 RESID 49 (I): N 105.335 105.335 110.450 -5.115 RESID 49 (I): HA 4.619 4.619 4.309 0.310 RESID 49 (I): C 175.290 175.290 174.287 1.003 RESID 49 (I): CA 60.389 60.389 59.642 0.747 RESID 49 (I): CB 38.341 38.341 37.911 0.430 RESID 49 (I): H 6.187 6.187 7.330 -1.143 RESID 50 (K): N 124.144 124.144 118.596 5.548 RESID 50 (K): HA 4.173 4.173 3.574 0.599 RESID 50 (K): C 174.159 174.159 174.341 -0.182 RESID 50 (K): CA 55.916 55.916 56.980 -1.064 RESID 50 (K): CB 29.349 29.349 28.860 0.489 RESID 50 (K): H 7.659 7.659 7.709 -0.050 RESID 51 (T): N 109.166 109.166 116.413 -7.247 RESID 51 (T): HA 5.650 5.650 5.091 0.559 RESID 51 (T): C 173.405 173.405 172.966 0.439 RESID 51 (T): CA 62.262 62.262 61.419 0.843 RESID 51 (T): CB 73.271 73.271 71.140 2.131 RESID 51 (T): H 6.843 6.843 7.267 -0.424 RESID 52 (F): N 130.917 130.917 127.805 3.112 RESID 52 (F): HA 5.559 5.559 4.951 0.608 RESID 52 (F): C 173.627 173.627 174.657 -1.030 RESID 52 (F): CA 57.270 57.270 56.782 0.488 RESID 52 (F): CB 42.155 42.155 41.818 0.337 RESID 52 (F): H 10.025 10.025 8.685 1.340 RESID 53 (T): N 117.627 117.627 114.945 2.682 RESID 53 (T): HA 5.217 5.217 4.593 0.624 RESID 53 (T): C 171.586 171.586 172.719 -1.133 RESID 53 (T): CA 61.724 61.724 60.787 0.937 RESID 53 (T): CB 70.567 70.567 71.475 -0.908 RESID 53 (T): H 8.927 8.927 9.448 -0.521 RESID 54 (V): N 124.587 124.587 125.313 -0.726 RESID 54 (V): HA 4.427 4.427 4.246 0.181 RESID 54 (V): C 172.873 172.873 175.650 -2.777 RESID 54 (V): CA 59.619 59.619 60.288 -0.669 RESID 54 (V): CB 32.662 32.662 31.150 1.512 RESID 54 (V): H 8.302 8.302 7.990 0.312 RESID 55 (T): N 124.116 124.116 124.027 0.089 RESID 55 (T): HA 4.769 4.769 4.970 -0.201 RESID 55 (T): C 173.294 173.294 174.216 -0.922 RESID 55 (T): CA 61.698 61.698 60.542 1.156 RESID 55 (T): CB 71.382 71.382 70.525 0.857 RESID 55 (T): H 8.229 8.229 8.410 -0.181 N HA C CA CB H RESID 3 (Y): -0.155 0.322 -1.074 0.147 0.666 0.006 RESID 4 (K): -3.913 -0.068 -1.976 0.477 -0.951 0.183 RESID 5 (L): 5.459 -0.375 -0.498 -0.363 -2.184 0.503 RESID 6 (I): 3.504 -0.701 -0.738 1.743 0.373 0.228 RESID 7 (L): -1.765 -0.167 -1.058 -0.418 -2.142 0.558 RESID 8 (N): 5.413 0.016 -0.927 -0.628 -2.922 0.189 RESID 9 (L): -1.883 0.058 -0.456 -2.371 -0.686 -0.806 RESID 10 (K): 1.377 -0.200 1.470 1.129 -0.862 0.734 RESID 11 (Q): -3.348 -0.037 -0.065 0.145 -0.502 0.412 RESID 12 (A): -4.969 0.025 -2.717 0.299 1.901 -1.184 RESID 13 (K): -0.533 0.405 -0.246 0.059 0.231 -0.066 RESID 14 (E): 2.216 0.266 -2.093 -0.756 2.570 -0.504 RESID 15 (E): -3.057 0.434 -0.993 -0.437 2.080 -0.275 RESID 16 (A): -3.014 -0.004 -0.950 -0.638 0.954 0.590 RESID 17 (I): -1.918 0.066 0.474 0.052 1.184 0.081 RESID 18 (K): 0.095 -0.231 -2.592 -0.275 2.681 -0.390 RESID 19 (E): 2.544 0.056 0.353 -0.209 -0.141 -0.407 RESID 20 (L): 0.559 -0.411 0.808 -1.136 1.461 0.374 RESID 21 (V): -0.641 -0.384 0.279 3.180 0.264 -0.165 RESID 22 (D): -5.228 0.155 -1.032 -1.242 -1.380 -0.616 RESID 23 (A): -2.875 -1.352 1.517 0.909 -1.735 -0.224 RESID 24 (G): 0.058 ----- 1.521 0.325 ----- 0.247 RESID 25 (T): 0.070 0.025 0.003 -0.464 -0.435 0.016 RESID 26 (A): 2.226 -0.477 -3.508 -2.151 -0.554 -0.172 RESID 27 (E): 0.914 -1.339 -1.778 0.732 -0.140 0.518 RESID 28 (K): -4.454 -0.499 -0.268 0.565 -0.170 -1.386 RESID 29 (Y): -1.585 0.019 -0.291 -0.702 -0.324 -1.300 RESID 30 (F): -0.086 0.152 0.598 -2.914 -1.174 0.501 RESID 31 (K): 0.791 -0.131 -0.556 0.317 -0.531 0.554 RESID 32 (L): -2.555 0.104 2.093 -0.038 -0.789 -1.162 RESID 33 (I): -0.779 0.032 0.922 0.139 -0.443 -0.770 RESID 34 (A): 0.319 -0.035 -0.235 -0.343 0.712 -0.398 RESID 35 (N): 1.756 -0.113 -1.946 0.846 -0.675 0.366 RESID 36 (A): 1.224 -0.112 0.267 0.612 -0.385 -0.412 RESID 37 (K): -0.968 -0.161 -1.436 -0.703 -0.415 -0.772 RESID 38 (T): -0.994 -0.105 0.925 -1.232 -0.232 -0.119 RESID 39 (V): 2.662 -0.359 0.647 0.254 0.277 0.122 RESID 40 (E): -0.240 -0.119 -0.816 -0.879 0.014 -0.317 RESID 41 (G): -0.485 ----- 1.600 0.702 ----- 0.115 RESID 42 (V): 0.258 -0.152 1.929 1.899 -0.703 -0.008 RESID 43 (W): 3.812 0.040 0.663 1.611 -1.207 0.652 RESID 44 (T): -3.365 -0.040 -0.531 0.689 1.203 -0.193 RESID 45 (Y): -3.793 0.003 -0.988 0.184 -0.800 -0.206 RESID 46 (K): 4.108 -0.149 -0.157 -1.091 -0.581 -0.230 RESID 47 (D): 0.345 -0.414 2.516 2.006 0.920 -0.231 RESID 48 (E): -0.439 -0.009 0.161 1.753 -1.266 1.364 RESID 49 (I): -5.115 0.310 1.003 0.747 0.430 -1.143 RESID 50 (K): 5.548 0.599 -0.182 -1.064 0.489 -0.050 RESID 51 (T): -7.247 0.559 0.439 0.843 2.131 -0.424 RESID 52 (F): 3.112 0.608 -1.030 0.488 0.337 1.340 RESID 53 (T): 2.682 0.624 -1.133 0.937 -0.908 -0.521 RESID 54 (V): -0.726 0.181 -2.777 -0.669 1.512 0.312 RESID 55 (T): 0.089 -0.201 -0.922 1.156 0.857 -0.181 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 54 Average Difference: 0.249 +/- 2.864 ppm DATA CS_STAT_INFO HA RMS: 0.391 ppm Count: 52 Average Difference: 0.070 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 1.323 ppm Count: 54 Average Difference: 0.313 +/- 1.298 ppm DATA CS_STAT_INFO CA RMS: 1.131 ppm Count: 54 Average Difference: -0.111 +/- 1.136 ppm DATA CS_STAT_INFO CB RMS: 1.181 ppm Count: 52 Average Difference: 0.045 +/- 1.191 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 54 Average Difference: 0.081 +/- 0.592 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 116.915 6.985 RESID 2 (T): HA 4.311 4.311 4.623 -0.312 RESID 2 (T): C 172.130 172.130 173.489 -1.359 RESID 2 (T): CA 63.855 63.855 61.959 1.896 RESID 2 (T): CB 68.688 68.688 68.884 -0.196 RESID 2 (T): H 8.670 8.670 8.277 0.393 RESID 3 (Y): N 127.206 127.206 127.147 0.059 RESID 3 (Y): HA 5.361 5.361 4.931 0.430 RESID 3 (Y): C 173.427 173.427 175.741 -2.314 RESID 3 (Y): CA 57.953 57.953 58.308 -0.355 RESID 3 (Y): CB 43.108 43.108 42.352 0.756 RESID 3 (Y): H 8.657 8.657 9.090 -0.433 RESID 4 (K): N 120.377 120.377 121.815 -1.438 RESID 4 (K): HA 5.401 5.401 5.395 0.006 RESID 4 (K): C 172.296 172.296 174.462 -2.166 RESID 4 (K): CA 54.660 54.660 54.937 -0.277 RESID 4 (K): CB 35.950 35.950 36.956 -1.006 RESID 4 (K): H 8.599 8.599 8.321 0.278 RESID 5 (L): N 126.484 126.484 121.364 5.120 RESID 5 (L): HA 5.023 5.023 5.447 -0.424 RESID 5 (L): C 174.359 174.359 174.997 -0.638 RESID 5 (L): CA 52.537 52.537 53.727 -1.190 RESID 5 (L): CB 44.162 44.162 46.629 -2.467 RESID 5 (L): H 8.781 8.781 8.349 0.432 RESID 6 (I): N 126.235 126.235 122.781 3.454 RESID 6 (I): HA 4.368 4.368 4.951 -0.583 RESID 6 (I): C 173.982 173.982 174.773 -0.791 RESID 6 (I): CA 60.462 60.462 59.862 0.600 RESID 6 (I): CB 38.716 38.716 39.331 -0.615 RESID 6 (I): H 8.895 8.895 8.129 0.766 RESID 7 (L): N 125.986 125.986 128.686 -2.700 RESID 7 (L): HA 4.397 4.397 4.659 -0.262 RESID 7 (L): C 173.915 173.915 176.188 -2.273 RESID 7 (L): CA 53.629 53.629 53.846 -0.217 RESID 7 (L): CB 41.312 41.312 42.368 -1.056 RESID 7 (L): H 8.627 8.627 7.911 0.716 RESID 8 (N): N 125.244 125.244 124.399 0.845 RESID 8 (N): HA 5.070 5.070 5.054 0.016 RESID 8 (N): C 173.960 173.960 173.946 0.014 RESID 8 (N): CA 51.813 51.813 53.202 -1.389 RESID 8 (N): CB 37.862 37.862 39.370 -1.508 RESID 8 (N): H 8.762 8.762 8.704 0.058 RESID 9 (L): N 121.294 121.294 123.495 -2.201 RESID 9 (L): HA 4.633 4.633 4.622 0.011 RESID 9 (L): C 176.821 176.821 176.269 0.552 RESID 9 (L): CA 53.418 53.418 54.346 -0.928 RESID 9 (L): CB 41.422 41.422 46.323 -4.901 RESID 9 (L): H 7.409 7.409 8.227 -0.818 RESID 10 (K): N 120.567 120.567 118.502 2.065 RESID 10 (K): HA 3.936 3.936 3.918 0.018 RESID 10 (K): C 179.217 179.217 176.819 2.398 RESID 10 (K): CA 59.712 59.712 58.911 0.801 RESID 10 (K): CB 31.806 31.806 31.760 0.046 RESID 10 (K): H 8.935 8.935 8.672 0.263 RESID 11 (Q): N 112.875 112.875 118.546 -5.671 RESID 11 (Q): HA 4.311 4.311 4.325 -0.014 RESID 11 (Q): C 174.891 174.891 175.256 -0.365 RESID 11 (Q): CA 55.966 55.966 56.176 -0.210 RESID 11 (Q): CB 29.158 29.158 31.000 -1.842 RESID 11 (Q): H 8.296 8.296 8.518 -0.222 RESID 12 (A): N 119.661 119.661 121.711 -2.050 RESID 12 (A): HA 4.325 4.325 4.574 -0.249 RESID 12 (A): C 173.760 173.760 175.416 -1.656 RESID 12 (A): CA 52.509 52.509 51.416 1.093 RESID 12 (A): CB 21.412 21.412 20.631 0.781 RESID 12 (A): H 6.849 6.849 8.077 -1.228 RESID 13 (K): N 119.342 119.342 117.895 1.447 RESID 13 (K): HA 5.271 5.271 5.202 0.069 RESID 13 (K): C 175.801 175.801 175.374 0.427 RESID 13 (K): CA 55.135 55.135 54.470 0.665 RESID 13 (K): CB 33.692 33.692 34.675 -0.983 RESID 13 (K): H 8.050 8.050 8.145 -0.095 RESID 14 (E): N 123.266 123.266 119.741 3.525 RESID 14 (E): HA 4.739 4.739 4.588 0.151 RESID 14 (E): C 173.316 173.316 174.585 -1.269 RESID 14 (E): CA 54.842 54.842 55.477 -0.635 RESID 14 (E): CB 34.360 34.360 33.056 1.304 RESID 14 (E): H 8.327 8.327 8.905 -0.578 RESID 15 (E): N 119.898 119.898 120.151 -0.253 RESID 15 (E): HA 5.509 5.509 5.506 0.003 RESID 15 (E): C 174.270 174.270 174.978 -0.708 RESID 15 (E): CA 54.655 54.655 54.842 -0.187 RESID 15 (E): CB 34.031 34.031 33.634 0.397 RESID 15 (E): H 8.386 8.386 8.500 -0.114 RESID 16 (A): N 125.415 125.415 125.856 -0.441 RESID 16 (A): HA 4.874 4.874 4.882 -0.008 RESID 16 (A): C 174.403 174.403 174.826 -0.423 RESID 16 (A): CA 51.364 51.364 52.041 -0.678 RESID 16 (A): CB 22.496 22.496 22.307 0.189 RESID 16 (A): H 8.911 8.911 8.373 0.538 RESID 17 (I): N 117.476 117.476 119.883 -2.407 RESID 17 (I): HA 5.468 5.468 5.313 0.155 RESID 17 (I): C 175.712 175.712 175.132 0.580 RESID 17 (I): CA 59.873 59.873 60.281 -0.408 RESID 17 (I): CB 42.163 42.163 41.549 0.614 RESID 17 (I): H 8.329 8.329 8.497 -0.168 RESID 18 (K): N 125.884 125.884 126.754 -0.870 RESID 18 (K): HA 4.420 4.420 4.548 -0.128 RESID 18 (K): C 172.873 172.873 174.703 -1.830 RESID 18 (K): CA 55.119 55.119 55.087 0.032 RESID 18 (K): CB 37.230 37.230 35.304 1.925 RESID 18 (K): H 9.050 9.050 8.730 0.320 RESID 19 (E): N 128.105 128.105 128.399 -0.294 RESID 19 (E): HA 4.973 4.973 5.035 -0.062 RESID 19 (E): C 175.135 175.135 175.438 -0.303 RESID 19 (E): CA 55.400 55.400 55.884 -0.484 RESID 19 (E): CB 29.316 29.316 30.143 -0.827 RESID 19 (E): H 8.241 8.241 8.731 -0.490 RESID 20 (L): N 127.206 127.206 127.277 -0.071 RESID 20 (L): HA 4.215 4.215 4.635 -0.420 RESID 20 (L): C 177.531 177.531 176.932 0.599 RESID 20 (L): CA 53.206 53.206 53.739 -0.533 RESID 20 (L): CB 45.684 45.684 44.435 1.249 RESID 20 (L): H 8.563 8.563 8.378 0.185 RESID 21 (V): N 116.204 116.204 116.062 0.142 RESID 21 (V): HA 4.014 4.014 4.076 -0.062 RESID 21 (V): C 175.002 175.002 176.482 -1.480 RESID 21 (V): CA 65.334 65.334 64.269 1.065 RESID 21 (V): CB 31.927 31.927 32.325 -0.398 RESID 21 (V): H 8.094 8.094 8.529 -0.435 RESID 22 (D): N 114.375 114.375 119.877 -5.502 RESID 22 (D): HA 4.838 4.838 4.877 -0.039 RESID 22 (D): C 174.536 174.536 175.095 -0.559 RESID 22 (D): CA 53.147 53.147 53.198 -0.051 RESID 22 (D): CB 42.692 42.692 43.668 -0.976 RESID 22 (D): H 6.862 6.862 7.944 -1.082 RESID 23 (A): N 121.084 121.084 119.876 1.208 RESID 23 (A): HA 3.000 3.000 4.792 -1.792 RESID 23 (A): C 180.082 180.082 178.624 1.458 RESID 23 (A): CA 54.843 54.843 52.629 2.214 RESID 23 (A): CB 17.620 17.620 19.918 -2.298 RESID 23 (A): H 8.389 8.389 8.339 0.050 RESID 24 (G): N 108.035 108.035 108.733 -0.698 RESID 24 (G): C 176.910 176.910 175.536 1.374 RESID 24 (G): CA 47.033 47.033 46.869 0.164 RESID 24 (G): H 8.391 8.391 8.389 0.002 RESID 25 (T): N 120.237 120.237 116.646 3.591 RESID 25 (T): HA 4.000 4.000 4.175 -0.175 RESID 25 (T): C 176.555 176.555 176.759 -0.204 RESID 25 (T): CA 66.900 66.900 65.079 1.821 RESID 25 (T): CB 68.095 68.095 68.691 -0.596 RESID 25 (T): H 8.071 8.071 8.259 -0.188 RESID 26 (A): N 124.685 124.685 122.914 1.771 RESID 26 (A): HA 3.461 3.461 4.274 -0.813 RESID 26 (A): C 175.734 175.734 179.123 -3.389 RESID 26 (A): CA 52.843 52.843 54.562 -1.719 RESID 26 (A): CB 17.402 17.402 18.233 -0.831 RESID 26 (A): H 7.444 7.444 8.112 -0.668 RESID 27 (E): N 119.278 119.278 119.042 0.236 RESID 27 (E): HA 2.797 2.797 4.209 -1.412 RESID 27 (E): C 177.131 177.131 178.846 -1.715 RESID 27 (E): CA 60.137 60.137 59.070 1.067 RESID 27 (E): CB 29.227 29.227 29.172 0.055 RESID 27 (E): H 8.121 8.121 7.536 0.585 RESID 28 (K): N 115.377 115.377 120.119 -4.742 RESID 28 (K): HA 3.640 3.640 4.039 -0.399 RESID 28 (K): C 178.640 178.640 178.765 -0.125 RESID 28 (K): CA 59.851 59.851 59.350 0.501 RESID 28 (K): CB 32.406 32.406 32.566 -0.160 RESID 28 (K): H 6.847 6.847 8.588 -1.741 RESID 29 (Y): N 119.713 119.713 120.664 -0.951 RESID 29 (Y): HA 4.109 4.109 4.090 0.019 RESID 29 (Y): C 177.619 177.619 177.558 0.061 RESID 29 (Y): CA 61.273 61.273 61.484 -0.211 RESID 29 (Y): CB 37.974 37.974 38.447 -0.472 RESID 29 (Y): H 7.358 7.358 7.706 -0.348 RESID 30 (F): N 117.565 117.565 117.984 -0.419 RESID 30 (F): HA 4.507 4.507 4.214 0.293 RESID 30 (F): C 178.507 178.507 177.915 0.592 RESID 30 (F): CA 57.562 57.562 60.939 -3.377 RESID 30 (F): CB 37.623 37.623 38.699 -1.076 RESID 30 (F): H 8.601 8.601 7.953 0.648 RESID 31 (K): N 121.534 121.534 120.119 1.415 RESID 31 (K): HA 4.018 4.018 4.169 -0.151 RESID 31 (K): C 178.751 178.751 179.062 -0.311 RESID 31 (K): CA 59.959 59.959 60.024 -0.065 RESID 31 (K): CB 31.704 31.704 32.135 -0.431 RESID 31 (K): H 8.310 8.310 7.589 0.721 RESID 32 (L): N 118.368 118.368 120.832 -2.464 RESID 32 (L): HA 4.126 4.126 3.963 0.163 RESID 32 (L): C 180.636 180.636 178.963 1.673 RESID 32 (L): CA 58.090 58.090 58.353 -0.263 RESID 32 (L): CB 41.297 41.297 41.873 -0.576 RESID 32 (L): H 6.890 6.890 7.506 -0.617 RESID 33 (I): N 118.866 118.866 119.216 -0.350 RESID 33 (I): HA 3.697 3.697 3.544 0.153 RESID 33 (I): C 178.485 178.485 177.459 1.026 RESID 33 (I): CA 63.884 63.884 63.599 0.285 RESID 33 (I): CB 37.514 37.514 37.624 -0.110 RESID 33 (I): H 6.985 6.985 7.494 -0.509 RESID 34 (A): N 121.160 121.160 122.346 -1.186 RESID 34 (A): HA 3.939 3.939 3.886 0.053 RESID 34 (A): C 179.372 179.372 179.512 -0.140 RESID 34 (A): CA 55.233 55.233 55.705 -0.472 RESID 34 (A): CB 18.674 18.674 18.160 0.514 RESID 34 (A): H 8.312 8.312 8.488 -0.176 RESID 35 (N): N 116.166 116.166 116.291 -0.125 RESID 35 (N): HA 4.586 4.586 4.456 0.130 RESID 35 (N): C 173.871 173.871 177.042 -3.171 RESID 35 (N): CA 55.695 55.695 56.267 -0.572 RESID 35 (N): CB 38.131 38.131 38.648 -0.517 RESID 35 (N): H 8.222 8.222 8.154 0.068 RESID 36 (A): N 121.269 121.269 119.549 1.720 RESID 36 (A): HA 4.280 4.280 4.364 -0.084 RESID 36 (A): C 178.507 178.507 177.943 0.564 RESID 36 (A): CA 54.083 54.083 53.342 0.741 RESID 36 (A): CB 18.911 18.911 18.967 -0.056 RESID 36 (A): H 7.397 7.397 7.451 -0.054 RESID 37 (K): N 116.114 116.114 118.079 -1.965 RESID 37 (K): HA 4.306 4.306 4.280 0.026 RESID 37 (K): C 175.401 175.401 177.256 -1.855 RESID 37 (K): CA 56.263 56.263 57.944 -1.681 RESID 37 (K): CB 33.931 33.931 33.542 0.389 RESID 37 (K): H 7.371 7.371 7.932 -0.561 RESID 38 (T): N 113.187 113.187 112.886 0.301 RESID 38 (T): HA 4.300 4.300 4.478 -0.178 RESID 38 (T): C 173.139 173.139 172.325 0.814 RESID 38 (T): CA 61.530 61.530 62.260 -0.730 RESID 38 (T): CB 69.468 69.468 69.530 -0.062 RESID 38 (T): H 7.812 7.812 7.934 -0.122 RESID 39 (V): N 122.490 122.490 125.922 -3.432 RESID 39 (V): HA 4.252 4.252 4.337 -0.085 RESID 39 (V): C 174.869 174.869 174.584 0.285 RESID 39 (V): CA 62.510 62.510 62.056 0.454 RESID 39 (V): CB 32.661 32.661 33.977 -1.316 RESID 39 (V): H 8.091 8.091 8.228 -0.137 RESID 40 (E): N 124.998 124.998 127.022 -2.024 RESID 40 (E): HA 4.544 4.544 4.479 0.065 RESID 40 (E): C 174.913 174.913 175.496 -0.583 RESID 40 (E): CA 55.397 55.397 56.543 -1.146 RESID 40 (E): CB 30.497 30.497 30.789 -0.292 RESID 40 (E): H 8.479 8.479 8.811 -0.332 RESID 41 (G): N 107.295 107.295 107.881 -0.586 RESID 41 (G): C 174.558 174.558 172.973 1.585 RESID 41 (G): CA 45.301 45.301 44.624 0.677 RESID 41 (G): H 7.868 7.868 7.831 0.037 RESID 42 (V): N 120.789 120.789 120.534 0.255 RESID 42 (V): HA 4.384 4.384 4.408 -0.024 RESID 42 (V): C 176.399 176.399 174.709 1.690 RESID 42 (V): CA 62.467 62.467 61.013 1.454 RESID 42 (V): CB 33.393 33.393 33.689 -0.296 RESID 42 (V): H 8.087 8.087 7.897 0.190 RESID 43 (W): N 130.892 130.892 127.545 3.347 RESID 43 (W): HA 5.248 5.248 4.954 0.294 RESID 43 (W): C 176.821 176.821 175.878 0.943 RESID 43 (W): CA 58.026 58.026 56.706 1.320 RESID 43 (W): CB 29.775 29.775 29.851 -0.076 RESID 43 (W): H 9.224 9.224 8.644 0.580 RESID 44 (T): N 114.739 114.739 120.801 -6.062 RESID 44 (T): HA 4.802 4.802 4.700 0.102 RESID 44 (T): C 171.963 171.963 173.275 -1.312 RESID 44 (T): CA 60.996 60.996 61.433 -0.437 RESID 44 (T): CB 72.649 72.649 70.795 1.854 RESID 44 (T): H 9.093 9.093 8.416 0.677 RESID 45 (Y): N 121.068 121.068 126.670 -5.602 RESID 45 (Y): HA 5.004 5.004 4.590 0.414 RESID 45 (Y): C 173.472 173.472 174.091 -0.619 RESID 45 (Y): CA 57.084 57.084 57.688 -0.604 RESID 45 (Y): CB 41.234 41.234 40.777 0.457 RESID 45 (Y): H 8.474 8.474 8.739 -0.265 RESID 46 (K): N 128.497 128.497 125.696 2.801 RESID 46 (K): HA 4.333 4.333 4.395 -0.062 RESID 46 (K): C 174.847 174.847 175.138 -0.291 RESID 46 (K): CA 53.972 53.972 54.372 -0.400 RESID 46 (K): CB 33.847 33.847 34.739 -0.892 RESID 46 (K): H 7.144 7.144 8.359 -1.215 RESID 47 (D): N 126.400 126.400 124.709 1.691 RESID 47 (D): HA 4.004 4.004 4.551 -0.547 RESID 47 (D): C 179.191 179.191 175.696 3.495 RESID 47 (D): CA 57.428 57.428 54.412 3.016 RESID 47 (D): CB 42.288 42.288 41.229 1.059 RESID 47 (D): H 8.513 8.513 8.674 -0.161 RESID 48 (E): N 118.126 118.126 121.316 -3.190 RESID 48 (E): HA 4.073 4.073 4.226 -0.153 RESID 48 (E): C 176.976 176.976 175.616 1.360 RESID 48 (E): CA 60.040 60.040 56.168 3.872 RESID 48 (E): CB 28.657 28.657 28.024 0.633 RESID 48 (E): H 9.618 9.618 8.163 1.455 RESID 49 (I): N 105.335 105.335 118.527 -13.192 RESID 49 (I): HA 4.619 4.619 3.640 0.979 RESID 49 (I): C 175.290 175.290 174.286 1.004 RESID 49 (I): CA 60.389 60.389 61.063 -0.674 RESID 49 (I): CB 38.341 38.341 34.911 3.430 RESID 49 (I): H 6.187 6.187 8.300 -2.113 RESID 50 (K): N 124.144 124.144 117.003 7.141 RESID 50 (K): HA 4.173 4.173 3.689 0.484 RESID 50 (K): C 174.159 174.159 174.635 -0.476 RESID 50 (K): CA 55.916 55.916 56.965 -1.049 RESID 50 (K): CB 29.349 29.349 30.334 -0.985 RESID 50 (K): H 7.659 7.659 8.349 -0.690 RESID 51 (T): N 109.166 109.166 117.623 -8.457 RESID 51 (T): HA 5.650 5.650 4.905 0.745 RESID 51 (T): C 173.405 173.405 172.595 0.810 RESID 51 (T): CA 62.262 62.262 61.827 0.435 RESID 51 (T): CB 73.271 73.271 70.621 2.650 RESID 51 (T): H 6.843 6.843 7.357 -0.514 RESID 52 (F): N 130.917 130.917 127.599 3.318 RESID 52 (F): HA 5.559 5.559 4.689 0.870 RESID 52 (F): C 173.627 173.627 174.359 -0.732 RESID 52 (F): CA 57.270 57.270 57.929 -0.659 RESID 52 (F): CB 42.155 42.155 41.532 0.623 RESID 52 (F): H 10.025 10.025 8.677 1.348 RESID 53 (T): N 117.627 117.627 115.101 2.526 RESID 53 (T): HA 5.217 5.217 4.749 0.468 RESID 53 (T): C 171.586 171.586 172.847 -1.261 RESID 53 (T): CA 61.724 61.724 60.671 1.053 RESID 53 (T): CB 70.567 70.567 71.376 -0.809 RESID 53 (T): H 8.927 8.927 9.094 -0.167 RESID 54 (V): N 124.587 124.587 124.008 0.579 RESID 54 (V): HA 4.427 4.427 4.076 0.351 RESID 54 (V): C 172.873 172.873 175.678 -2.805 RESID 54 (V): CA 59.619 59.619 60.340 -0.721 RESID 54 (V): CB 32.662 32.662 31.761 0.901 RESID 54 (V): H 8.302 8.302 8.116 0.186 RESID 55 (T): N 124.116 124.116 122.260 1.856 RESID 55 (T): HA 4.769 4.769 4.820 -0.051 RESID 55 (T): C 173.294 173.294 174.084 -0.790 RESID 55 (T): CA 61.698 61.698 60.505 1.193 RESID 55 (T): CB 71.382 71.382 69.818 1.564 RESID 55 (T): H 8.229 8.229 8.237 -0.008 N HA C CA CB H RESID 3 (Y): 0.059 0.430 -2.314 -0.355 0.756 -0.433 RESID 4 (K): -1.438 0.006 -2.166 -0.277 -1.006 0.278 RESID 5 (L): 5.120 -0.424 -0.638 -1.190 -2.467 0.432 RESID 6 (I): 3.454 -0.583 -0.791 0.600 -0.615 0.766 RESID 7 (L): -2.700 -0.262 -2.273 -0.217 -1.056 0.716 RESID 8 (N): 0.845 0.016 0.014 -1.389 -1.508 0.058 RESID 9 (L): -2.201 0.011 0.552 -0.928 -4.901 -0.818 RESID 10 (K): 2.065 0.018 2.398 0.801 0.046 0.263 RESID 11 (Q): -5.671 -0.014 -0.365 -0.210 -1.842 -0.222 RESID 12 (A): -2.050 -0.249 -1.656 1.093 0.781 -1.228 RESID 13 (K): 1.447 0.069 0.427 0.665 -0.983 -0.095 RESID 14 (E): 3.525 0.151 -1.269 -0.635 1.304 -0.578 RESID 15 (E): -0.253 0.003 -0.708 -0.187 0.397 -0.114 RESID 16 (A): -0.441 -0.008 -0.423 -0.678 0.189 0.538 RESID 17 (I): -2.407 0.155 0.580 -0.408 0.614 -0.168 RESID 18 (K): -0.870 -0.128 -1.830 0.032 1.925 0.320 RESID 19 (E): -0.294 -0.062 -0.303 -0.484 -0.827 -0.490 RESID 20 (L): -0.071 -0.420 0.599 -0.533 1.249 0.185 RESID 21 (V): 0.142 -0.062 -1.480 1.065 -0.398 -0.435 RESID 22 (D): -5.502 -0.039 -0.559 -0.051 -0.976 -1.082 RESID 23 (A): 1.208 -1.792 1.458 2.214 -2.298 0.050 RESID 24 (G): -0.698 ----- 1.374 0.164 ----- 0.002 RESID 25 (T): 3.591 -0.175 -0.204 1.821 -0.596 -0.188 RESID 26 (A): 1.771 -0.813 -3.389 -1.719 -0.831 -0.668 RESID 27 (E): 0.236 -1.412 -1.715 1.067 0.055 0.585 RESID 28 (K): -4.742 -0.399 -0.125 0.501 -0.160 -1.741 RESID 29 (Y): -0.951 0.019 0.061 -0.211 -0.472 -0.348 RESID 30 (F): -0.419 0.293 0.592 -3.377 -1.076 0.648 RESID 31 (K): 1.415 -0.151 -0.311 -0.065 -0.431 0.721 RESID 32 (L): -2.464 0.163 1.673 -0.263 -0.576 -0.617 RESID 33 (I): -0.350 0.153 1.026 0.285 -0.110 -0.509 RESID 34 (A): -1.186 0.053 -0.140 -0.472 0.514 -0.176 RESID 35 (N): -0.125 0.130 -3.171 -0.572 -0.517 0.068 RESID 36 (A): 1.720 -0.084 0.564 0.741 -0.056 -0.054 RESID 37 (K): -1.965 0.026 -1.855 -1.681 0.389 -0.561 RESID 38 (T): 0.301 -0.178 0.814 -0.730 -0.062 -0.122 RESID 39 (V): -3.432 -0.085 0.285 0.454 -1.316 -0.137 RESID 40 (E): -2.024 0.065 -0.583 -1.146 -0.292 -0.332 RESID 41 (G): -0.586 ----- 1.585 0.677 ----- 0.037 RESID 42 (V): 0.255 -0.024 1.690 1.454 -0.296 0.190 RESID 43 (W): 3.347 0.294 0.943 1.320 -0.076 0.580 RESID 44 (T): -6.062 0.102 -1.312 -0.437 1.854 0.677 RESID 45 (Y): -5.602 0.414 -0.619 -0.604 0.457 -0.265 RESID 46 (K): 2.801 -0.062 -0.291 -0.400 -0.892 -1.215 RESID 47 (D): 1.691 -0.547 3.495 3.016 1.059 -0.161 RESID 48 (E): -3.190 -0.153 1.360 3.872 0.633 1.455 RESID 49 (I): -13.192 0.979 1.004 -0.674 3.430 -2.113 RESID 50 (K): 7.141 0.484 -0.476 -1.049 -0.985 -0.690 RESID 51 (T): -8.457 0.745 0.810 0.435 2.650 -0.514 RESID 52 (F): 3.318 0.870 -0.732 -0.659 0.623 1.348 RESID 53 (T): 2.526 0.468 -1.261 1.053 -0.809 -0.167 RESID 54 (V): 0.579 0.351 -2.805 -0.721 0.901 0.186 RESID 55 (T): 1.856 -0.051 -0.790 1.193 1.564 -0.008 DATA CS_STAT_INFO N RMS: 3.566 ppm Count: 54 Average Difference: 0.406 +/- 3.576 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 52 Average Difference: 0.039 +/- 0.461 ppm DATA CS_STAT_INFO C RMS: 1.420 ppm Count: 54 Average Difference: 0.271 +/- 1.407 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 54 Average Difference: -0.076 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 1.321 ppm Count: 52 Average Difference: 0.139 +/- 1.326 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 54 Average Difference: 0.107 +/- 0.665 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 119.431 4.469 RESID 2 (T): HA 4.311 4.311 4.301 0.010 RESID 2 (T): C 172.130 172.130 173.541 -1.411 RESID 2 (T): CA 63.855 63.855 62.636 1.219 RESID 2 (T): CB 68.688 68.688 69.428 -0.740 RESID 2 (T): H 8.670 8.670 8.230 0.440 RESID 3 (Y): N 127.206 127.206 128.127 -0.921 RESID 3 (Y): HA 5.361 5.361 5.328 0.033 RESID 3 (Y): C 173.427 173.427 174.531 -1.104 RESID 3 (Y): CA 57.953 57.953 57.264 0.689 RESID 3 (Y): CB 43.108 43.108 43.140 -0.032 RESID 3 (Y): H 8.657 8.657 8.664 -0.007 RESID 4 (K): N 120.377 120.377 122.193 -1.816 RESID 4 (K): HA 5.401 5.401 5.478 -0.077 RESID 4 (K): C 172.296 172.296 174.144 -1.848 RESID 4 (K): CA 54.660 54.660 54.583 0.077 RESID 4 (K): CB 35.950 35.950 37.669 -1.719 RESID 4 (K): H 8.599 8.599 8.606 -0.007 RESID 5 (L): N 126.484 126.484 122.393 4.091 RESID 5 (L): HA 5.023 5.023 5.399 -0.376 RESID 5 (L): C 174.359 174.359 174.647 -0.288 RESID 5 (L): CA 52.537 52.537 53.080 -0.543 RESID 5 (L): CB 44.162 44.162 45.409 -1.247 RESID 5 (L): H 8.781 8.781 8.836 -0.055 RESID 6 (I): N 126.235 126.235 122.963 3.272 RESID 6 (I): HA 4.368 4.368 4.698 -0.330 RESID 6 (I): C 173.982 173.982 174.710 -0.728 RESID 6 (I): CA 60.462 60.462 59.914 0.548 RESID 6 (I): CB 38.716 38.716 39.605 -0.889 RESID 6 (I): H 8.895 8.895 8.343 0.552 RESID 7 (L): N 125.986 125.986 127.678 -1.692 RESID 7 (L): HA 4.397 4.397 4.653 -0.256 RESID 7 (L): C 173.915 173.915 175.290 -1.375 RESID 7 (L): CA 53.629 53.629 53.944 -0.315 RESID 7 (L): CB 41.312 41.312 43.882 -2.570 RESID 7 (L): H 8.627 8.627 7.570 1.057 RESID 8 (N): N 125.244 125.244 121.007 4.237 RESID 8 (N): HA 5.070 5.070 5.043 0.027 RESID 8 (N): C 173.960 173.960 173.779 0.181 RESID 8 (N): CA 51.813 51.813 52.911 -1.098 RESID 8 (N): CB 37.862 37.862 40.930 -3.068 RESID 8 (N): H 8.762 8.762 8.997 -0.235 RESID 9 (L): N 121.294 121.294 122.416 -1.122 RESID 9 (L): HA 4.633 4.633 4.733 -0.100 RESID 9 (L): C 176.821 176.821 175.731 1.090 RESID 9 (L): CA 53.418 53.418 53.781 -0.363 RESID 9 (L): CB 41.422 41.422 42.109 -0.687 RESID 9 (L): H 7.409 7.409 8.443 -1.034 RESID 10 (K): N 120.567 120.567 122.107 -1.540 RESID 10 (K): HA 3.936 3.936 3.938 -0.002 RESID 10 (K): C 179.217 179.217 177.138 2.079 RESID 10 (K): CA 59.712 59.712 57.193 2.519 RESID 10 (K): CB 31.806 31.806 31.949 -0.143 RESID 10 (K): H 8.935 8.935 8.370 0.565 RESID 11 (Q): N 112.875 112.875 119.502 -6.627 RESID 11 (Q): HA 4.311 4.311 3.864 0.447 RESID 11 (Q): C 174.891 174.891 175.159 -0.268 RESID 11 (Q): CA 55.966 55.966 58.172 -2.206 RESID 11 (Q): CB 29.158 29.158 27.954 1.204 RESID 11 (Q): H 8.296 8.296 8.806 -0.510 RESID 12 (A): N 119.661 119.661 125.984 -6.323 RESID 12 (A): HA 4.325 4.325 4.140 0.185 RESID 12 (A): C 173.760 173.760 176.060 -2.300 RESID 12 (A): CA 52.509 52.509 52.717 -0.208 RESID 12 (A): CB 21.412 21.412 18.895 2.518 RESID 12 (A): H 6.849 6.849 8.128 -1.279 RESID 13 (K): N 119.342 119.342 124.310 -4.968 RESID 13 (K): HA 5.271 5.271 5.195 0.076 RESID 13 (K): C 175.801 175.801 175.873 -0.072 RESID 13 (K): CA 55.135 55.135 54.951 0.184 RESID 13 (K): CB 33.692 33.692 36.056 -2.364 RESID 13 (K): H 8.050 8.050 8.121 -0.071 RESID 14 (E): N 123.266 123.266 123.576 -0.310 RESID 14 (E): HA 4.739 4.739 4.542 0.197 RESID 14 (E): C 173.316 173.316 175.122 -1.806 RESID 14 (E): CA 54.842 54.842 55.031 -0.189 RESID 14 (E): CB 34.360 34.360 32.352 2.008 RESID 14 (E): H 8.327 8.327 9.186 -0.859 RESID 15 (E): N 119.898 119.898 120.479 -0.581 RESID 15 (E): HA 5.509 5.509 5.319 0.190 RESID 15 (E): C 174.270 174.270 174.981 -0.711 RESID 15 (E): CA 54.655 54.655 55.809 -1.154 RESID 15 (E): CB 34.031 34.031 32.715 1.315 RESID 15 (E): H 8.386 8.386 8.563 -0.177 RESID 16 (A): N 125.415 125.415 126.775 -1.360 RESID 16 (A): HA 4.874 4.874 4.804 0.070 RESID 16 (A): C 174.403 174.403 174.929 -0.526 RESID 16 (A): CA 51.364 51.364 51.853 -0.489 RESID 16 (A): CB 22.496 22.496 22.128 0.368 RESID 16 (A): H 8.911 8.911 8.658 0.253 RESID 17 (I): N 117.476 117.476 119.525 -2.049 RESID 17 (I): HA 5.468 5.468 5.188 0.280 RESID 17 (I): C 175.712 175.712 175.163 0.549 RESID 17 (I): CA 59.873 59.873 60.729 -0.856 RESID 17 (I): CB 42.163 42.163 41.562 0.601 RESID 17 (I): H 8.329 8.329 8.470 -0.141 RESID 18 (K): N 125.884 125.884 125.718 0.166 RESID 18 (K): HA 4.420 4.420 4.772 -0.352 RESID 18 (K): C 172.873 172.873 175.277 -2.404 RESID 18 (K): CA 55.119 55.119 55.013 0.106 RESID 18 (K): CB 37.230 37.230 34.624 2.606 RESID 18 (K): H 9.050 9.050 9.425 -0.375 RESID 19 (E): N 128.105 128.105 126.343 1.762 RESID 19 (E): HA 4.973 4.973 4.834 0.139 RESID 19 (E): C 175.135 175.135 175.511 -0.376 RESID 19 (E): CA 55.400 55.400 56.111 -0.711 RESID 19 (E): CB 29.316 29.316 29.962 -0.646 RESID 19 (E): H 8.241 8.241 8.731 -0.490 RESID 20 (L): N 127.206 127.206 126.956 0.250 RESID 20 (L): HA 4.215 4.215 4.691 -0.476 RESID 20 (L): C 177.531 177.531 176.358 1.173 RESID 20 (L): CA 53.206 53.206 54.424 -1.218 RESID 20 (L): CB 45.684 45.684 44.382 1.302 RESID 20 (L): H 8.563 8.563 8.123 0.440 RESID 21 (V): N 116.204 116.204 114.053 2.151 RESID 21 (V): HA 4.014 4.014 4.363 -0.349 RESID 21 (V): C 175.002 175.002 174.838 0.164 RESID 21 (V): CA 65.334 65.334 61.935 3.399 RESID 21 (V): CB 31.927 31.927 31.876 0.051 RESID 21 (V): H 8.094 8.094 8.147 -0.053 RESID 22 (D): N 114.375 114.375 119.997 -5.622 RESID 22 (D): HA 4.838 4.838 4.720 0.118 RESID 22 (D): C 174.536 174.536 175.275 -0.739 RESID 22 (D): CA 53.147 53.147 54.719 -1.572 RESID 22 (D): CB 42.692 42.692 43.896 -1.204 RESID 22 (D): H 6.862 6.862 7.628 -0.766 RESID 23 (A): N 121.084 121.084 125.335 -4.251 RESID 23 (A): HA 3.000 3.000 4.477 -1.477 RESID 23 (A): C 180.082 180.082 178.106 1.976 RESID 23 (A): CA 54.843 54.843 53.821 1.022 RESID 23 (A): CB 17.620 17.620 19.238 -1.618 RESID 23 (A): H 8.389 8.389 8.707 -0.318 RESID 24 (G): N 108.035 108.035 107.804 0.231 RESID 24 (G): C 176.910 176.910 175.585 1.325 RESID 24 (G): CA 47.033 47.033 46.454 0.579 RESID 24 (G): H 8.391 8.391 8.164 0.227 RESID 25 (T): N 120.237 120.237 118.329 1.908 RESID 25 (T): HA 4.000 4.000 3.965 0.035 RESID 25 (T): C 176.555 176.555 176.408 0.147 RESID 25 (T): CA 66.900 66.900 65.770 1.130 RESID 25 (T): CB 68.095 68.095 68.531 -0.436 RESID 25 (T): H 8.071 8.071 7.993 0.078 RESID 26 (A): N 124.685 124.685 122.958 1.727 RESID 26 (A): HA 3.461 3.461 3.950 -0.489 RESID 26 (A): C 175.734 175.734 178.743 -3.009 RESID 26 (A): CA 52.843 52.843 54.783 -1.940 RESID 26 (A): CB 17.402 17.402 17.882 -0.480 RESID 26 (A): H 7.444 7.444 7.605 -0.161 RESID 27 (E): N 119.278 119.278 118.210 1.068 RESID 27 (E): HA 2.797 2.797 4.030 -1.233 RESID 27 (E): C 177.131 177.131 178.740 -1.609 RESID 27 (E): CA 60.137 60.137 59.291 0.846 RESID 27 (E): CB 29.227 29.227 29.256 -0.029 RESID 27 (E): H 8.121 8.121 7.860 0.261 RESID 28 (K): N 115.377 115.377 119.616 -4.239 RESID 28 (K): HA 3.640 3.640 4.140 -0.500 RESID 28 (K): C 178.640 178.640 178.686 -0.046 RESID 28 (K): CA 59.851 59.851 59.082 0.769 RESID 28 (K): CB 32.406 32.406 32.597 -0.191 RESID 28 (K): H 6.847 6.847 7.511 -0.664 RESID 29 (Y): N 119.713 119.713 121.615 -1.902 RESID 29 (Y): HA 4.109 4.109 4.076 0.033 RESID 29 (Y): C 177.619 177.619 178.011 -0.392 RESID 29 (Y): CA 61.273 61.273 62.187 -0.914 RESID 29 (Y): CB 37.974 37.974 38.494 -0.520 RESID 29 (Y): H 7.358 7.358 7.873 -0.515 RESID 30 (F): N 117.565 117.565 116.589 0.976 RESID 30 (F): HA 4.507 4.507 4.304 0.203 RESID 30 (F): C 178.507 178.507 177.934 0.573 RESID 30 (F): CA 57.562 57.562 59.164 -1.602 RESID 30 (F): CB 37.623 37.623 38.531 -0.908 RESID 30 (F): H 8.601 8.601 8.221 0.380 RESID 31 (K): N 121.534 121.534 120.756 0.778 RESID 31 (K): HA 4.018 4.018 4.114 -0.096 RESID 31 (K): C 178.751 178.751 178.911 -0.160 RESID 31 (K): CA 59.959 59.959 59.345 0.614 RESID 31 (K): CB 31.704 31.704 32.297 -0.593 RESID 31 (K): H 8.310 8.310 7.658 0.652 RESID 32 (L): N 118.368 118.368 121.328 -2.960 RESID 32 (L): HA 4.126 4.126 4.022 0.104 RESID 32 (L): C 180.636 180.636 178.581 2.055 RESID 32 (L): CA 58.090 58.090 58.292 -0.202 RESID 32 (L): CB 41.297 41.297 42.187 -0.890 RESID 32 (L): H 6.890 6.890 8.228 -1.338 RESID 33 (I): N 118.866 118.866 119.261 -0.395 RESID 33 (I): HA 3.697 3.697 3.570 0.127 RESID 33 (I): C 178.485 178.485 177.345 1.140 RESID 33 (I): CA 63.884 63.884 63.291 0.592 RESID 33 (I): CB 37.514 37.514 37.586 -0.072 RESID 33 (I): H 6.985 6.985 7.653 -0.668 RESID 34 (A): N 121.160 121.160 121.956 -0.796 RESID 34 (A): HA 3.939 3.939 3.891 0.048 RESID 34 (A): C 179.372 179.372 179.227 0.145 RESID 34 (A): CA 55.233 55.233 55.214 0.019 RESID 34 (A): CB 18.674 18.674 18.232 0.442 RESID 34 (A): H 8.312 8.312 7.968 0.344 RESID 35 (N): N 116.166 116.166 117.306 -1.140 RESID 35 (N): HA 4.586 4.586 4.512 0.074 RESID 35 (N): C 173.871 173.871 176.925 -3.054 RESID 35 (N): CA 55.695 55.695 55.734 -0.039 RESID 35 (N): CB 38.131 38.131 38.311 -0.180 RESID 35 (N): H 8.222 8.222 7.907 0.315 RESID 36 (A): N 121.269 121.269 120.480 0.789 RESID 36 (A): HA 4.280 4.280 4.365 -0.085 RESID 36 (A): C 178.507 178.507 178.612 -0.105 RESID 36 (A): CA 54.083 54.083 53.478 0.605 RESID 36 (A): CB 18.911 18.911 18.942 -0.031 RESID 36 (A): H 7.397 7.397 7.513 -0.116 RESID 37 (K): N 116.114 116.114 117.763 -1.649 RESID 37 (K): HA 4.306 4.306 4.228 0.078 RESID 37 (K): C 175.401 175.401 177.295 -1.894 RESID 37 (K): CA 56.263 56.263 57.744 -1.481 RESID 37 (K): CB 33.931 33.931 33.361 0.570 RESID 37 (K): H 7.371 7.371 7.758 -0.387 RESID 38 (T): N 113.187 113.187 112.437 0.750 RESID 38 (T): HA 4.300 4.300 4.441 -0.141 RESID 38 (T): C 173.139 173.139 172.656 0.483 RESID 38 (T): CA 61.530 61.530 62.024 -0.494 RESID 38 (T): CB 69.468 69.468 69.590 -0.122 RESID 38 (T): H 7.812 7.812 8.268 -0.456 RESID 39 (V): N 122.490 122.490 121.101 1.389 RESID 39 (V): HA 4.252 4.252 4.512 -0.260 RESID 39 (V): C 174.869 174.869 175.257 -0.388 RESID 39 (V): CA 62.510 62.510 61.281 1.229 RESID 39 (V): CB 32.661 32.661 31.521 1.140 RESID 39 (V): H 8.091 8.091 8.177 -0.086 RESID 40 (E): N 124.998 124.998 122.593 2.405 RESID 40 (E): HA 4.544 4.544 4.670 -0.126 RESID 40 (E): C 174.913 174.913 176.257 -1.344 RESID 40 (E): CA 55.397 55.397 55.965 -0.568 RESID 40 (E): CB 30.497 30.497 29.497 1.000 RESID 40 (E): H 8.479 8.479 8.072 0.407 RESID 41 (G): N 107.295 107.295 110.586 -3.291 RESID 41 (G): C 174.558 174.558 172.613 1.945 RESID 41 (G): CA 45.301 45.301 45.276 0.025 RESID 41 (G): H 7.868 7.868 8.305 -0.437 RESID 42 (V): N 120.789 120.789 122.056 -1.267 RESID 42 (V): HA 4.384 4.384 4.590 -0.206 RESID 42 (V): C 176.399 176.399 174.098 2.301 RESID 42 (V): CA 62.467 62.467 60.234 2.233 RESID 42 (V): CB 33.393 33.393 34.319 -0.926 RESID 42 (V): H 8.087 8.087 8.090 -0.003 RESID 43 (W): N 130.892 130.892 127.107 3.785 RESID 43 (W): HA 5.248 5.248 5.033 0.215 RESID 43 (W): C 176.821 176.821 175.937 0.884 RESID 43 (W): CA 58.026 58.026 56.565 1.461 RESID 43 (W): CB 29.775 29.775 31.087 -1.312 RESID 43 (W): H 9.224 9.224 8.590 0.634 RESID 44 (T): N 114.739 114.739 119.951 -5.212 RESID 44 (T): HA 4.802 4.802 4.848 -0.046 RESID 44 (T): C 171.963 171.963 172.881 -0.918 RESID 44 (T): CA 60.996 60.996 60.817 0.179 RESID 44 (T): CB 72.649 72.649 71.241 1.408 RESID 44 (T): H 9.093 9.093 9.085 0.008 RESID 45 (Y): N 121.068 121.068 121.631 -0.563 RESID 45 (Y): HA 5.004 5.004 5.181 -0.177 RESID 45 (Y): C 173.472 173.472 173.582 -0.110 RESID 45 (Y): CA 57.084 57.084 57.425 -0.341 RESID 45 (Y): CB 41.234 41.234 42.198 -0.964 RESID 45 (Y): H 8.474 8.474 8.492 -0.018 RESID 46 (K): N 128.497 128.497 125.281 3.216 RESID 46 (K): HA 4.333 4.333 4.529 -0.196 RESID 46 (K): C 174.847 174.847 174.956 -0.109 RESID 46 (K): CA 53.972 53.972 54.755 -0.783 RESID 46 (K): CB 33.847 33.847 34.912 -1.065 RESID 46 (K): H 7.144 7.144 7.974 -0.830 RESID 47 (D): N 126.400 126.400 123.830 2.570 RESID 47 (D): HA 4.004 4.004 4.452 -0.448 RESID 47 (D): C 179.191 179.191 176.318 2.873 RESID 47 (D): CA 57.428 57.428 54.022 3.406 RESID 47 (D): CB 42.288 42.288 40.596 1.692 RESID 47 (D): H 8.513 8.513 8.832 -0.319 RESID 48 (E): N 118.126 118.126 119.192 -1.066 RESID 48 (E): HA 4.073 4.073 4.289 -0.216 RESID 48 (E): C 176.976 176.976 176.459 0.517 RESID 48 (E): CA 60.040 60.040 57.565 2.475 RESID 48 (E): CB 28.657 28.657 30.290 -1.633 RESID 48 (E): H 9.618 9.618 8.095 1.523 RESID 49 (I): N 105.335 105.335 112.018 -6.683 RESID 49 (I): HA 4.619 4.619 4.310 0.309 RESID 49 (I): C 175.290 175.290 174.035 1.255 RESID 49 (I): CA 60.389 60.389 60.132 0.257 RESID 49 (I): CB 38.341 38.341 38.620 -0.279 RESID 49 (I): H 6.187 6.187 7.250 -1.063 RESID 50 (K): N 124.144 124.144 118.600 5.544 RESID 50 (K): HA 4.173 4.173 3.613 0.560 RESID 50 (K): C 174.159 174.159 174.261 -0.102 RESID 50 (K): CA 55.916 55.916 56.832 -0.916 RESID 50 (K): CB 29.349 29.349 28.454 0.895 RESID 50 (K): H 7.659 7.659 7.761 -0.102 RESID 51 (T): N 109.166 109.166 116.793 -7.627 RESID 51 (T): HA 5.650 5.650 5.047 0.603 RESID 51 (T): C 173.405 173.405 172.720 0.685 RESID 51 (T): CA 62.262 62.262 61.860 0.402 RESID 51 (T): CB 73.271 73.271 71.945 1.326 RESID 51 (T): H 6.843 6.843 7.410 -0.567 RESID 52 (F): N 130.917 130.917 127.473 3.444 RESID 52 (F): HA 5.559 5.559 5.305 0.254 RESID 52 (F): C 173.627 173.627 174.553 -0.926 RESID 52 (F): CA 57.270 57.270 56.294 0.977 RESID 52 (F): CB 42.155 42.155 42.780 -0.625 RESID 52 (F): H 10.025 10.025 9.319 0.706 RESID 53 (T): N 117.627 117.627 116.192 1.435 RESID 53 (T): HA 5.217 5.217 4.661 0.556 RESID 53 (T): C 171.586 171.586 172.796 -1.210 RESID 53 (T): CA 61.724 61.724 61.142 0.583 RESID 53 (T): CB 70.567 70.567 71.623 -1.056 RESID 53 (T): H 8.927 8.927 9.298 -0.371 RESID 54 (V): N 124.587 124.587 125.377 -0.790 RESID 54 (V): HA 4.427 4.427 4.062 0.365 RESID 54 (V): C 172.873 172.873 175.492 -2.619 RESID 54 (V): CA 59.619 59.619 60.943 -1.324 RESID 54 (V): CB 32.662 32.662 32.139 0.523 RESID 54 (V): H 8.302 8.302 8.053 0.249 RESID 55 (T): N 124.116 124.116 123.924 0.192 RESID 55 (T): HA 4.769 4.769 4.963 -0.194 RESID 55 (T): C 173.294 173.294 174.227 -0.933 RESID 55 (T): CA 61.698 61.698 61.286 0.412 RESID 55 (T): CB 71.382 71.382 70.383 0.999 RESID 55 (T): H 8.229 8.229 8.150 0.079 N HA C CA CB H RESID 3 (Y): -0.921 0.033 -1.104 0.689 -0.032 -0.007 RESID 4 (K): -1.816 -0.077 -1.848 0.077 -1.719 -0.007 RESID 5 (L): 4.091 -0.376 -0.288 -0.543 -1.247 -0.055 RESID 6 (I): 3.272 -0.330 -0.728 0.548 -0.889 0.552 RESID 7 (L): -1.692 -0.256 -1.375 -0.315 -2.570 1.057 RESID 8 (N): 4.237 0.027 0.181 -1.098 -3.068 -0.235 RESID 9 (L): -1.122 -0.100 1.090 -0.363 -0.687 -1.034 RESID 10 (K): -1.540 -0.002 2.079 2.519 -0.143 0.565 RESID 11 (Q): -6.627 0.447 -0.268 -2.206 1.204 -0.510 RESID 12 (A): -6.323 0.185 -2.300 -0.208 2.518 -1.279 RESID 13 (K): -4.968 0.076 -0.072 0.184 -2.364 -0.071 RESID 14 (E): -0.310 0.197 -1.806 -0.189 2.008 -0.859 RESID 15 (E): -0.581 0.190 -0.711 -1.154 1.315 -0.177 RESID 16 (A): -1.360 0.070 -0.526 -0.489 0.368 0.253 RESID 17 (I): -2.049 0.280 0.549 -0.856 0.601 -0.141 RESID 18 (K): 0.166 -0.352 -2.404 0.106 2.606 -0.375 RESID 19 (E): 1.762 0.139 -0.376 -0.711 -0.646 -0.490 RESID 20 (L): 0.250 -0.476 1.173 -1.218 1.302 0.440 RESID 21 (V): 2.151 -0.349 0.164 3.399 0.051 -0.053 RESID 22 (D): -5.622 0.118 -0.739 -1.572 -1.204 -0.766 RESID 23 (A): -4.251 -1.477 1.976 1.022 -1.618 -0.318 RESID 24 (G): 0.231 ----- 1.325 0.579 ----- 0.227 RESID 25 (T): 1.908 0.035 0.147 1.130 -0.436 0.078 RESID 26 (A): 1.727 -0.489 -3.009 -1.940 -0.480 -0.161 RESID 27 (E): 1.068 -1.233 -1.609 0.846 -0.029 0.261 RESID 28 (K): -4.239 -0.500 -0.046 0.769 -0.191 -0.664 RESID 29 (Y): -1.902 0.033 -0.392 -0.914 -0.520 -0.515 RESID 30 (F): 0.976 0.203 0.573 -1.602 -0.908 0.380 RESID 31 (K): 0.778 -0.096 -0.160 0.614 -0.593 0.652 RESID 32 (L): -2.960 0.104 2.055 -0.202 -0.890 -1.338 RESID 33 (I): -0.395 0.127 1.140 0.592 -0.072 -0.668 RESID 34 (A): -0.796 0.048 0.145 0.019 0.442 0.344 RESID 35 (N): -1.140 0.074 -3.054 -0.039 -0.180 0.315 RESID 36 (A): 0.789 -0.085 -0.105 0.605 -0.031 -0.116 RESID 37 (K): -1.649 0.078 -1.894 -1.481 0.570 -0.387 RESID 38 (T): 0.750 -0.141 0.483 -0.494 -0.122 -0.456 RESID 39 (V): 1.389 -0.260 -0.388 1.229 1.140 -0.086 RESID 40 (E): 2.405 -0.126 -1.344 -0.568 1.000 0.407 RESID 41 (G): -3.291 ----- 1.945 0.025 ----- -0.437 RESID 42 (V): -1.267 -0.206 2.301 2.233 -0.926 -0.003 RESID 43 (W): 3.785 0.215 0.884 1.461 -1.312 0.634 RESID 44 (T): -5.212 -0.046 -0.918 0.179 1.408 0.008 RESID 45 (Y): -0.563 -0.177 -0.110 -0.341 -0.964 -0.018 RESID 46 (K): 3.216 -0.196 -0.109 -0.783 -1.065 -0.830 RESID 47 (D): 2.570 -0.448 2.873 3.406 1.692 -0.319 RESID 48 (E): -1.066 -0.216 0.517 2.475 -1.633 1.523 RESID 49 (I): -6.683 0.309 1.255 0.257 -0.279 -1.063 RESID 50 (K): 5.544 0.560 -0.102 -0.916 0.895 -0.102 RESID 51 (T): -7.627 0.603 0.685 0.402 1.326 -0.567 RESID 52 (F): 3.444 0.254 -0.926 0.977 -0.625 0.706 RESID 53 (T): 1.435 0.556 -1.210 0.583 -1.056 -0.371 RESID 54 (V): -0.790 0.365 -2.619 -1.324 0.523 0.249 RESID 55 (T): 0.192 -0.194 -0.933 0.412 0.999 0.079 DATA CS_STAT_INFO N RMS: 3.111 ppm Count: 54 Average Difference: 0.484 +/- 3.101 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 52 Average Difference: 0.055 +/- 0.376 ppm DATA CS_STAT_INFO C RMS: 1.375 ppm Count: 54 Average Difference: 0.210 +/- 1.372 ppm DATA CS_STAT_INFO CA RMS: 1.218 ppm Count: 54 Average Difference: -0.130 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.226 ppm Count: 52 Average Difference: 0.140 +/- 1.229 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 54 Average Difference: 0.098 +/- 0.564 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 111.819 12.081 RESID 2 (T): HA 4.311 4.311 4.674 -0.363 RESID 2 (T): C 172.130 172.130 173.518 -1.388 RESID 2 (T): CA 63.855 63.855 61.312 2.543 RESID 2 (T): CB 68.688 68.688 69.411 -0.723 RESID 2 (T): H 8.670 8.670 8.189 0.481 RESID 3 (Y): N 127.206 127.206 127.258 -0.052 RESID 3 (Y): HA 5.361 5.361 5.341 0.020 RESID 3 (Y): C 173.427 173.427 174.596 -1.169 RESID 3 (Y): CA 57.953 57.953 57.390 0.563 RESID 3 (Y): CB 43.108 43.108 42.634 0.474 RESID 3 (Y): H 8.657 8.657 9.007 -0.350 RESID 4 (K): N 120.377 120.377 124.694 -4.317 RESID 4 (K): HA 5.401 5.401 5.308 0.093 RESID 4 (K): C 172.296 172.296 174.623 -2.327 RESID 4 (K): CA 54.660 54.660 54.916 -0.257 RESID 4 (K): CB 35.950 35.950 35.958 -0.008 RESID 4 (K): H 8.599 8.599 8.295 0.304 RESID 5 (L): N 126.484 126.484 122.258 4.226 RESID 5 (L): HA 5.023 5.023 5.333 -0.310 RESID 5 (L): C 174.359 174.359 174.900 -0.541 RESID 5 (L): CA 52.537 52.537 53.298 -0.761 RESID 5 (L): CB 44.162 44.162 46.248 -2.086 RESID 5 (L): H 8.781 8.781 8.071 0.710 RESID 6 (I): N 126.235 126.235 123.381 2.854 RESID 6 (I): HA 4.368 4.368 4.882 -0.514 RESID 6 (I): C 173.982 173.982 174.719 -0.737 RESID 6 (I): CA 60.462 60.462 60.205 0.257 RESID 6 (I): CB 38.716 38.716 39.649 -0.933 RESID 6 (I): H 8.895 8.895 8.251 0.644 RESID 7 (L): N 125.986 125.986 128.478 -2.492 RESID 7 (L): HA 4.397 4.397 4.621 -0.224 RESID 7 (L): C 173.915 173.915 175.562 -1.647 RESID 7 (L): CA 53.629 53.629 53.818 -0.189 RESID 7 (L): CB 41.312 41.312 43.240 -1.928 RESID 7 (L): H 8.627 8.627 7.877 0.750 RESID 8 (N): N 125.244 125.244 122.267 2.977 RESID 8 (N): HA 5.070 5.070 4.929 0.141 RESID 8 (N): C 173.960 173.960 174.420 -0.460 RESID 8 (N): CA 51.813 51.813 52.922 -1.109 RESID 8 (N): CB 37.862 37.862 39.914 -2.052 RESID 8 (N): H 8.762 8.762 8.542 0.220 RESID 9 (L): N 121.294 121.294 120.899 0.395 RESID 9 (L): HA 4.633 4.633 5.106 -0.473 RESID 9 (L): C 176.821 176.821 176.279 0.542 RESID 9 (L): CA 53.418 53.418 52.100 1.318 RESID 9 (L): CB 41.422 41.422 44.833 -3.411 RESID 9 (L): H 7.409 7.409 8.251 -0.842 RESID 10 (K): N 120.567 120.567 117.473 3.094 RESID 10 (K): HA 3.936 3.936 3.952 -0.016 RESID 10 (K): C 179.217 179.217 176.703 2.514 RESID 10 (K): CA 59.712 59.712 59.007 0.705 RESID 10 (K): CB 31.806 31.806 32.712 -0.906 RESID 10 (K): H 8.935 8.935 8.467 0.468 RESID 11 (Q): N 112.875 112.875 116.067 -3.192 RESID 11 (Q): HA 4.311 4.311 4.490 -0.179 RESID 11 (Q): C 174.891 174.891 175.073 -0.182 RESID 11 (Q): CA 55.966 55.966 54.272 1.694 RESID 11 (Q): CB 29.158 29.158 28.896 0.262 RESID 11 (Q): H 8.296 8.296 7.719 0.577 RESID 12 (A): N 119.661 119.661 127.602 -7.941 RESID 12 (A): HA 4.325 4.325 3.933 0.392 RESID 12 (A): C 173.760 173.760 175.749 -1.989 RESID 12 (A): CA 52.509 52.509 53.434 -0.925 RESID 12 (A): CB 21.412 21.412 18.658 2.754 RESID 12 (A): H 6.849 6.849 8.610 -1.761 RESID 13 (K): N 119.342 119.342 119.422 -0.080 RESID 13 (K): HA 5.271 5.271 5.119 0.152 RESID 13 (K): C 175.801 175.801 175.588 0.213 RESID 13 (K): CA 55.135 55.135 54.861 0.274 RESID 13 (K): CB 33.692 33.692 34.976 -1.284 RESID 13 (K): H 8.050 8.050 8.218 -0.168 RESID 14 (E): N 123.266 123.266 119.550 3.716 RESID 14 (E): HA 4.739 4.739 4.604 0.135 RESID 14 (E): C 173.316 173.316 174.548 -1.232 RESID 14 (E): CA 54.842 54.842 54.747 0.095 RESID 14 (E): CB 34.360 34.360 32.883 1.477 RESID 14 (E): H 8.327 8.327 9.074 -0.747 RESID 15 (E): N 119.898 119.898 119.734 0.164 RESID 15 (E): HA 5.509 5.509 5.430 0.079 RESID 15 (E): C 174.270 174.270 174.921 -0.651 RESID 15 (E): CA 54.655 54.655 55.149 -0.494 RESID 15 (E): CB 34.031 34.031 32.966 1.065 RESID 15 (E): H 8.386 8.386 8.556 -0.170 RESID 16 (A): N 125.415 125.415 126.910 -1.495 RESID 16 (A): HA 4.874 4.874 4.922 -0.048 RESID 16 (A): C 174.403 174.403 174.990 -0.587 RESID 16 (A): CA 51.364 51.364 51.527 -0.163 RESID 16 (A): CB 22.496 22.496 22.454 0.042 RESID 16 (A): H 8.911 8.911 8.390 0.521 RESID 17 (I): N 117.476 117.476 117.315 0.161 RESID 17 (I): HA 5.468 5.468 5.008 0.460 RESID 17 (I): C 175.712 175.712 174.818 0.894 RESID 17 (I): CA 59.873 59.873 60.438 -0.565 RESID 17 (I): CB 42.163 42.163 40.066 2.097 RESID 17 (I): H 8.329 8.329 8.331 -0.002 RESID 18 (K): N 125.884 125.884 127.744 -1.860 RESID 18 (K): HA 4.420 4.420 4.704 -0.284 RESID 18 (K): C 172.873 172.873 174.944 -2.071 RESID 18 (K): CA 55.119 55.119 55.198 -0.079 RESID 18 (K): CB 37.230 37.230 35.352 1.878 RESID 18 (K): H 9.050 9.050 9.235 -0.185 RESID 19 (E): N 128.105 128.105 124.931 3.174 RESID 19 (E): HA 4.973 4.973 5.057 -0.084 RESID 19 (E): C 175.135 175.135 175.300 -0.165 RESID 19 (E): CA 55.400 55.400 55.716 -0.316 RESID 19 (E): CB 29.316 29.316 29.971 -0.655 RESID 19 (E): H 8.241 8.241 8.632 -0.391 RESID 20 (L): N 127.206 127.206 125.753 1.453 RESID 20 (L): HA 4.215 4.215 4.721 -0.506 RESID 20 (L): C 177.531 177.531 176.563 0.968 RESID 20 (L): CA 53.206 53.206 53.982 -0.776 RESID 20 (L): CB 45.684 45.684 44.122 1.562 RESID 20 (L): H 8.563 8.563 8.299 0.264 RESID 21 (V): N 116.204 116.204 119.392 -3.188 RESID 21 (V): HA 4.014 4.014 3.989 0.025 RESID 21 (V): C 175.002 175.002 176.022 -1.020 RESID 21 (V): CA 65.334 65.334 64.435 0.899 RESID 21 (V): CB 31.927 31.927 32.647 -0.720 RESID 21 (V): H 8.094 8.094 8.878 -0.784 RESID 22 (D): N 114.375 114.375 118.376 -4.001 RESID 22 (D): HA 4.838 4.838 4.794 0.044 RESID 22 (D): C 174.536 174.536 175.279 -0.743 RESID 22 (D): CA 53.147 53.147 53.083 0.064 RESID 22 (D): CB 42.692 42.692 42.255 0.437 RESID 22 (D): H 6.862 6.862 7.692 -0.830 RESID 23 (A): N 121.084 121.084 119.012 2.072 RESID 23 (A): HA 3.000 3.000 4.652 -1.652 RESID 23 (A): C 180.082 180.082 178.231 1.851 RESID 23 (A): CA 54.843 54.843 52.338 2.505 RESID 23 (A): CB 17.620 17.620 20.263 -2.643 RESID 23 (A): H 8.389 8.389 8.358 0.031 RESID 24 (G): N 108.035 108.035 108.093 -0.058 RESID 24 (G): C 176.910 176.910 175.514 1.396 RESID 24 (G): CA 47.033 47.033 46.735 0.298 RESID 24 (G): H 8.391 8.391 8.281 0.110 RESID 25 (T): N 120.237 120.237 116.078 4.159 RESID 25 (T): HA 4.000 4.000 3.886 0.114 RESID 25 (T): C 176.555 176.555 176.420 0.135 RESID 25 (T): CA 66.900 66.900 66.472 0.427 RESID 25 (T): CB 68.095 68.095 68.458 -0.363 RESID 25 (T): H 8.071 8.071 7.966 0.105 RESID 26 (A): N 124.685 124.685 122.605 2.080 RESID 26 (A): HA 3.461 3.461 4.153 -0.692 RESID 26 (A): C 175.734 175.734 179.296 -3.562 RESID 26 (A): CA 52.843 52.843 54.409 -1.566 RESID 26 (A): CB 17.402 17.402 18.114 -0.712 RESID 26 (A): H 7.444 7.444 8.304 -0.860 RESID 27 (E): N 119.278 119.278 119.413 -0.135 RESID 27 (E): HA 2.797 2.797 4.179 -1.382 RESID 27 (E): C 177.131 177.131 178.961 -1.830 RESID 27 (E): CA 60.137 60.137 59.578 0.559 RESID 27 (E): CB 29.227 29.227 29.497 -0.270 RESID 27 (E): H 8.121 8.121 7.654 0.467 RESID 28 (K): N 115.377 115.377 119.434 -4.057 RESID 28 (K): HA 3.640 3.640 4.077 -0.437 RESID 28 (K): C 178.640 178.640 178.974 -0.334 RESID 28 (K): CA 59.851 59.851 59.460 0.391 RESID 28 (K): CB 32.406 32.406 32.541 -0.135 RESID 28 (K): H 6.847 6.847 8.444 -1.597 RESID 29 (Y): N 119.713 119.713 120.747 -1.034 RESID 29 (Y): HA 4.109 4.109 4.121 -0.012 RESID 29 (Y): C 177.619 177.619 177.973 -0.354 RESID 29 (Y): CA 61.273 61.273 61.214 0.059 RESID 29 (Y): CB 37.974 37.974 38.254 -0.280 RESID 29 (Y): H 7.358 7.358 7.836 -0.478 RESID 30 (F): N 117.565 117.565 117.751 -0.186 RESID 30 (F): HA 4.507 4.507 4.184 0.323 RESID 30 (F): C 178.507 178.507 177.996 0.511 RESID 30 (F): CA 57.562 57.562 61.281 -3.719 RESID 30 (F): CB 37.623 37.623 38.655 -1.032 RESID 30 (F): H 8.601 8.601 8.099 0.502 RESID 31 (K): N 121.534 121.534 120.600 0.934 RESID 31 (K): HA 4.018 4.018 4.221 -0.203 RESID 31 (K): C 178.751 178.751 178.967 -0.216 RESID 31 (K): CA 59.959 59.959 59.630 0.329 RESID 31 (K): CB 31.704 31.704 32.124 -0.420 RESID 31 (K): H 8.310 8.310 7.430 0.880 RESID 32 (L): N 118.368 118.368 121.458 -3.090 RESID 32 (L): HA 4.126 4.126 3.989 0.137 RESID 32 (L): C 180.636 180.636 178.541 2.095 RESID 32 (L): CA 58.090 58.090 58.231 -0.141 RESID 32 (L): CB 41.297 41.297 42.063 -0.766 RESID 32 (L): H 6.890 6.890 8.041 -1.151 RESID 33 (I): N 118.866 118.866 119.095 -0.229 RESID 33 (I): HA 3.697 3.697 3.569 0.128 RESID 33 (I): C 178.485 178.485 177.487 0.998 RESID 33 (I): CA 63.884 63.884 63.673 0.210 RESID 33 (I): CB 37.514 37.514 37.745 -0.231 RESID 33 (I): H 6.985 6.985 7.589 -0.604 RESID 34 (A): N 121.160 121.160 121.492 -0.332 RESID 34 (A): HA 3.939 3.939 3.913 0.026 RESID 34 (A): C 179.372 179.372 179.267 0.105 RESID 34 (A): CA 55.233 55.233 55.470 -0.237 RESID 34 (A): CB 18.674 18.674 18.138 0.536 RESID 34 (A): H 8.312 8.312 8.276 0.036 RESID 35 (N): N 116.166 116.166 117.106 -0.940 RESID 35 (N): HA 4.586 4.586 4.535 0.051 RESID 35 (N): C 173.871 173.871 176.485 -2.614 RESID 35 (N): CA 55.695 55.695 55.610 0.085 RESID 35 (N): CB 38.131 38.131 38.246 -0.115 RESID 35 (N): H 8.222 8.222 8.337 -0.115 RESID 36 (A): N 121.269 121.269 120.033 1.236 RESID 36 (A): HA 4.280 4.280 4.250 0.030 RESID 36 (A): C 178.507 178.507 178.785 -0.278 RESID 36 (A): CA 54.083 54.083 53.240 0.843 RESID 36 (A): CB 18.911 18.911 19.546 -0.635 RESID 36 (A): H 7.397 7.397 7.449 -0.052 RESID 37 (K): N 116.114 116.114 118.650 -2.536 RESID 37 (K): HA 4.306 4.306 4.056 0.250 RESID 37 (K): C 175.401 175.401 177.804 -2.403 RESID 37 (K): CA 56.263 56.263 58.870 -2.607 RESID 37 (K): CB 33.931 33.931 32.845 1.086 RESID 37 (K): H 7.371 7.371 7.911 -0.540 RESID 38 (T): N 113.187 113.187 108.445 4.742 RESID 38 (T): HA 4.300 4.300 4.402 -0.102 RESID 38 (T): C 173.139 173.139 173.623 -0.484 RESID 38 (T): CA 61.530 61.530 61.937 -0.407 RESID 38 (T): CB 69.468 69.468 70.586 -1.118 RESID 38 (T): H 7.812 7.812 7.769 0.043 RESID 39 (V): N 122.490 122.490 116.929 5.561 RESID 39 (V): HA 4.252 4.252 3.869 0.383 RESID 39 (V): C 174.869 174.869 174.456 0.413 RESID 39 (V): CA 62.510 62.510 63.222 -0.712 RESID 39 (V): CB 32.661 32.661 31.008 1.653 RESID 39 (V): H 8.091 8.091 7.863 0.228 RESID 40 (E): N 124.998 124.998 126.326 -1.328 RESID 40 (E): HA 4.544 4.544 4.539 0.005 RESID 40 (E): C 174.913 174.913 175.514 -0.601 RESID 40 (E): CA 55.397 55.397 55.757 -0.360 RESID 40 (E): CB 30.497 30.497 31.661 -1.164 RESID 40 (E): H 8.479 8.479 8.272 0.207 RESID 41 (G): N 107.295 107.295 111.151 -3.856 RESID 41 (G): C 174.558 174.558 172.472 2.086 RESID 41 (G): CA 45.301 45.301 45.634 -0.333 RESID 41 (G): H 7.868 7.868 8.213 -0.345 RESID 42 (V): N 120.789 120.789 122.939 -2.150 RESID 42 (V): HA 4.384 4.384 4.642 -0.258 RESID 42 (V): C 176.399 176.399 174.032 2.367 RESID 42 (V): CA 62.467 62.467 59.773 2.694 RESID 42 (V): CB 33.393 33.393 34.801 -1.408 RESID 42 (V): H 8.087 8.087 8.394 -0.307 RESID 43 (W): N 130.892 130.892 127.120 3.772 RESID 43 (W): HA 5.248 5.248 5.026 0.222 RESID 43 (W): C 176.821 176.821 175.794 1.027 RESID 43 (W): CA 58.026 58.026 56.447 1.579 RESID 43 (W): CB 29.775 29.775 30.730 -0.955 RESID 43 (W): H 9.224 9.224 8.425 0.799 RESID 44 (T): N 114.739 114.739 119.305 -4.566 RESID 44 (T): HA 4.802 4.802 4.860 -0.058 RESID 44 (T): C 171.963 171.963 172.297 -0.334 RESID 44 (T): CA 60.996 60.996 60.472 0.524 RESID 44 (T): CB 72.649 72.649 70.839 1.810 RESID 44 (T): H 9.093 9.093 8.895 0.198 RESID 45 (Y): N 121.068 121.068 122.491 -1.423 RESID 45 (Y): HA 5.004 5.004 4.691 0.313 RESID 45 (Y): C 173.472 173.472 173.554 -0.082 RESID 45 (Y): CA 57.084 57.084 57.556 -0.472 RESID 45 (Y): CB 41.234 41.234 41.712 -0.478 RESID 45 (Y): H 8.474 8.474 8.580 -0.106 RESID 46 (K): N 128.497 128.497 127.104 1.393 RESID 46 (K): HA 4.333 4.333 4.430 -0.097 RESID 46 (K): C 174.847 174.847 175.069 -0.222 RESID 46 (K): CA 53.972 53.972 54.894 -0.922 RESID 46 (K): CB 33.847 33.847 34.255 -0.408 RESID 46 (K): H 7.144 7.144 8.171 -1.027 RESID 47 (D): N 126.400 126.400 123.419 2.981 RESID 47 (D): HA 4.004 4.004 4.560 -0.556 RESID 47 (D): C 179.191 179.191 176.792 2.399 RESID 47 (D): CA 57.428 57.428 54.083 3.345 RESID 47 (D): CB 42.288 42.288 40.319 1.969 RESID 47 (D): H 8.513 8.513 8.875 -0.362 RESID 48 (E): N 118.126 118.126 119.964 -1.838 RESID 48 (E): HA 4.073 4.073 4.163 -0.090 RESID 48 (E): C 176.976 176.976 176.975 0.001 RESID 48 (E): CA 60.040 60.040 58.457 1.583 RESID 48 (E): CB 28.657 28.657 30.219 -1.562 RESID 48 (E): H 9.618 9.618 8.546 1.072 RESID 49 (I): N 105.335 105.335 111.394 -6.059 RESID 49 (I): HA 4.619 4.619 4.340 0.279 RESID 49 (I): C 175.290 175.290 173.939 1.351 RESID 49 (I): CA 60.389 60.389 59.422 0.967 RESID 49 (I): CB 38.341 38.341 37.257 1.084 RESID 49 (I): H 6.187 6.187 7.717 -1.530 RESID 50 (K): N 124.144 124.144 118.316 5.828 RESID 50 (K): HA 4.173 4.173 3.616 0.557 RESID 50 (K): C 174.159 174.159 174.393 -0.234 RESID 50 (K): CA 55.916 55.916 56.850 -0.934 RESID 50 (K): CB 29.349 29.349 29.873 -0.524 RESID 50 (K): H 7.659 7.659 8.305 -0.646 RESID 51 (T): N 109.166 109.166 111.254 -2.088 RESID 51 (T): HA 5.650 5.650 5.098 0.552 RESID 51 (T): C 173.405 173.405 172.746 0.659 RESID 51 (T): CA 62.262 62.262 60.338 1.924 RESID 51 (T): CB 73.271 73.271 71.654 1.617 RESID 51 (T): H 6.843 6.843 7.376 -0.533 RESID 52 (F): N 130.917 130.917 125.238 5.679 RESID 52 (F): HA 5.559 5.559 5.002 0.557 RESID 52 (F): C 173.627 173.627 174.369 -0.742 RESID 52 (F): CA 57.270 57.270 56.779 0.491 RESID 52 (F): CB 42.155 42.155 43.104 -0.949 RESID 52 (F): H 10.025 10.025 8.440 1.585 RESID 53 (T): N 117.627 117.627 114.897 2.730 RESID 53 (T): HA 5.217 5.217 4.568 0.649 RESID 53 (T): C 171.586 171.586 172.528 -0.942 RESID 53 (T): CA 61.724 61.724 60.756 0.968 RESID 53 (T): CB 70.567 70.567 71.499 -0.932 RESID 53 (T): H 8.927 8.927 9.021 -0.094 RESID 54 (V): N 124.587 124.587 124.340 0.247 RESID 54 (V): HA 4.427 4.427 4.106 0.321 RESID 54 (V): C 172.873 172.873 175.618 -2.745 RESID 54 (V): CA 59.619 59.619 60.644 -1.025 RESID 54 (V): CB 32.662 32.662 31.597 1.065 RESID 54 (V): H 8.302 8.302 8.015 0.287 RESID 55 (T): N 124.116 124.116 124.128 -0.012 RESID 55 (T): HA 4.769 4.769 4.740 0.029 RESID 55 (T): C 173.294 173.294 173.699 -0.405 RESID 55 (T): CA 61.698 61.698 61.750 -0.052 RESID 55 (T): CB 71.382 71.382 70.115 1.267 RESID 55 (T): H 8.229 8.229 8.514 -0.285 N HA C CA CB H RESID 3 (Y): -0.052 0.020 -1.169 0.563 0.474 -0.350 RESID 4 (K): -4.317 0.093 -2.327 -0.257 -0.008 0.304 RESID 5 (L): 4.226 -0.310 -0.541 -0.761 -2.086 0.710 RESID 6 (I): 2.854 -0.514 -0.737 0.257 -0.933 0.644 RESID 7 (L): -2.492 -0.224 -1.647 -0.189 -1.928 0.750 RESID 8 (N): 2.977 0.141 -0.460 -1.109 -2.052 0.220 RESID 9 (L): 0.395 -0.473 0.542 1.318 -3.411 -0.842 RESID 10 (K): 3.094 -0.016 2.514 0.705 -0.906 0.468 RESID 11 (Q): -3.192 -0.179 -0.182 1.694 0.262 0.577 RESID 12 (A): -7.941 0.392 -1.989 -0.925 2.754 -1.761 RESID 13 (K): -0.080 0.152 0.213 0.274 -1.284 -0.168 RESID 14 (E): 3.716 0.135 -1.232 0.095 1.477 -0.747 RESID 15 (E): 0.164 0.079 -0.651 -0.494 1.065 -0.170 RESID 16 (A): -1.495 -0.048 -0.587 -0.163 0.042 0.521 RESID 17 (I): 0.161 0.460 0.894 -0.565 2.097 -0.002 RESID 18 (K): -1.860 -0.284 -2.071 -0.079 1.878 -0.185 RESID 19 (E): 3.174 -0.084 -0.165 -0.316 -0.655 -0.391 RESID 20 (L): 1.453 -0.506 0.968 -0.776 1.562 0.264 RESID 21 (V): -3.188 0.025 -1.020 0.899 -0.720 -0.784 RESID 22 (D): -4.001 0.044 -0.743 0.064 0.437 -0.830 RESID 23 (A): 2.072 -1.652 1.851 2.505 -2.643 0.031 RESID 24 (G): -0.058 ----- 1.396 0.298 ----- 0.110 RESID 25 (T): 4.159 0.114 0.135 0.427 -0.363 0.105 RESID 26 (A): 2.080 -0.692 -3.562 -1.566 -0.712 -0.860 RESID 27 (E): -0.135 -1.382 -1.830 0.559 -0.270 0.467 RESID 28 (K): -4.057 -0.437 -0.334 0.391 -0.135 -1.597 RESID 29 (Y): -1.034 -0.012 -0.354 0.059 -0.280 -0.478 RESID 30 (F): -0.186 0.323 0.511 -3.719 -1.032 0.502 RESID 31 (K): 0.934 -0.203 -0.216 0.329 -0.420 0.880 RESID 32 (L): -3.090 0.137 2.095 -0.141 -0.766 -1.151 RESID 33 (I): -0.229 0.128 0.998 0.210 -0.231 -0.604 RESID 34 (A): -0.332 0.026 0.105 -0.237 0.536 0.036 RESID 35 (N): -0.940 0.051 -2.614 0.085 -0.115 -0.115 RESID 36 (A): 1.236 0.030 -0.278 0.843 -0.635 -0.052 RESID 37 (K): -2.536 0.250 -2.403 -2.607 1.086 -0.540 RESID 38 (T): 4.742 -0.102 -0.484 -0.407 -1.118 0.043 RESID 39 (V): 5.561 0.383 0.413 -0.712 1.653 0.228 RESID 40 (E): -1.328 0.005 -0.601 -0.360 -1.164 0.207 RESID 41 (G): -3.856 ----- 2.086 -0.333 ----- -0.345 RESID 42 (V): -2.150 -0.258 2.367 2.694 -1.408 -0.307 RESID 43 (W): 3.772 0.222 1.027 1.579 -0.955 0.799 RESID 44 (T): -4.566 -0.058 -0.334 0.524 1.810 0.198 RESID 45 (Y): -1.423 0.313 -0.082 -0.472 -0.478 -0.106 RESID 46 (K): 1.393 -0.097 -0.222 -0.922 -0.408 -1.027 RESID 47 (D): 2.981 -0.556 2.399 3.345 1.969 -0.362 RESID 48 (E): -1.838 -0.090 0.001 1.583 -1.562 1.072 RESID 49 (I): -6.059 0.279 1.351 0.967 1.084 -1.530 RESID 50 (K): 5.828 0.557 -0.234 -0.934 -0.524 -0.646 RESID 51 (T): -2.088 0.552 0.659 1.924 1.617 -0.533 RESID 52 (F): 5.679 0.557 -0.742 0.491 -0.949 1.585 RESID 53 (T): 2.730 0.649 -0.942 0.968 -0.932 -0.094 RESID 54 (V): 0.247 0.321 -2.745 -1.025 1.065 0.287 RESID 55 (T): -0.012 0.029 -0.405 -0.052 1.267 -0.285 DATA CS_STAT_INFO N RMS: 3.470 ppm Count: 54 Average Difference: -0.244 +/- 3.494 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 52 Average Difference: 0.040 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.376 ppm Count: 54 Average Difference: 0.236 +/- 1.368 ppm DATA CS_STAT_INFO CA RMS: 1.228 ppm Count: 54 Average Difference: -0.168 +/- 1.228 ppm DATA CS_STAT_INFO CB RMS: 1.307 ppm Count: 52 Average Difference: 0.148 +/- 1.311 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 54 Average Difference: 0.099 +/- 0.674 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 117.577 6.323 RESID 2 (T): HA 4.311 4.311 4.527 -0.216 RESID 2 (T): C 172.130 172.130 173.387 -1.257 RESID 2 (T): CA 63.855 63.855 60.609 3.246 RESID 2 (T): CB 68.688 68.688 69.503 -0.815 RESID 2 (T): H 8.670 8.670 8.232 0.438 RESID 3 (Y): N 127.206 127.206 128.861 -1.655 RESID 3 (Y): HA 5.361 5.361 5.333 0.028 RESID 3 (Y): C 173.427 173.427 174.239 -0.812 RESID 3 (Y): CA 57.953 57.953 57.644 0.309 RESID 3 (Y): CB 43.108 43.108 42.439 0.669 RESID 3 (Y): H 8.657 8.657 8.200 0.457 RESID 4 (K): N 120.377 120.377 124.135 -3.758 RESID 4 (K): HA 5.401 5.401 5.503 -0.102 RESID 4 (K): C 172.296 172.296 174.150 -1.854 RESID 4 (K): CA 54.660 54.660 54.193 0.467 RESID 4 (K): CB 35.950 35.950 37.013 -1.063 RESID 4 (K): H 8.599 8.599 8.383 0.216 RESID 5 (L): N 126.484 126.484 120.898 5.586 RESID 5 (L): HA 5.023 5.023 5.383 -0.360 RESID 5 (L): C 174.359 174.359 174.785 -0.426 RESID 5 (L): CA 52.537 52.537 52.845 -0.308 RESID 5 (L): CB 44.162 44.162 46.076 -1.914 RESID 5 (L): H 8.781 8.781 8.621 0.160 RESID 6 (I): N 126.235 126.235 122.902 3.333 RESID 6 (I): HA 4.368 4.368 5.002 -0.634 RESID 6 (I): C 173.982 173.982 174.845 -0.863 RESID 6 (I): CA 60.462 60.462 59.769 0.694 RESID 6 (I): CB 38.716 38.716 39.707 -0.991 RESID 6 (I): H 8.895 8.895 8.556 0.339 RESID 7 (L): N 125.986 125.986 128.162 -2.176 RESID 7 (L): HA 4.397 4.397 4.635 -0.238 RESID 7 (L): C 173.915 173.915 175.259 -1.344 RESID 7 (L): CA 53.629 53.629 53.972 -0.343 RESID 7 (L): CB 41.312 41.312 43.521 -2.209 RESID 7 (L): H 8.627 8.627 8.055 0.572 RESID 8 (N): N 125.244 125.244 119.967 5.277 RESID 8 (N): HA 5.070 5.070 5.097 -0.027 RESID 8 (N): C 173.960 173.960 174.464 -0.504 RESID 8 (N): CA 51.813 51.813 52.291 -0.478 RESID 8 (N): CB 37.862 37.862 40.730 -2.868 RESID 8 (N): H 8.762 8.762 8.823 -0.061 RESID 9 (L): N 121.294 121.294 119.328 1.966 RESID 9 (L): HA 4.633 4.633 4.772 -0.139 RESID 9 (L): C 176.821 176.821 176.668 0.153 RESID 9 (L): CA 53.418 53.418 55.014 -1.596 RESID 9 (L): CB 41.422 41.422 43.553 -2.131 RESID 9 (L): H 7.409 7.409 7.884 -0.475 RESID 10 (K): N 120.567 120.567 119.087 1.480 RESID 10 (K): HA 3.936 3.936 4.654 -0.718 RESID 10 (K): C 179.217 179.217 176.084 3.133 RESID 10 (K): CA 59.712 59.712 55.502 4.210 RESID 10 (K): CB 31.806 31.806 33.109 -1.303 RESID 10 (K): H 8.935 8.935 7.503 1.432 RESID 11 (Q): N 112.875 112.875 121.842 -8.967 RESID 11 (Q): HA 4.311 4.311 3.792 0.519 RESID 11 (Q): C 174.891 174.891 175.486 -0.595 RESID 11 (Q): CA 55.966 55.966 58.524 -2.558 RESID 11 (Q): CB 29.158 29.158 27.582 1.575 RESID 11 (Q): H 8.296 8.296 8.938 -0.642 RESID 12 (A): N 119.661 119.661 122.775 -3.114 RESID 12 (A): HA 4.325 4.325 4.280 0.045 RESID 12 (A): C 173.760 173.760 175.758 -1.998 RESID 12 (A): CA 52.509 52.509 52.647 -0.138 RESID 12 (A): CB 21.412 21.412 19.908 1.504 RESID 12 (A): H 6.849 6.849 8.201 -1.352 RESID 13 (K): N 119.342 119.342 118.487 0.855 RESID 13 (K): HA 5.271 5.271 5.169 0.102 RESID 13 (K): C 175.801 175.801 175.453 0.348 RESID 13 (K): CA 55.135 55.135 54.293 0.842 RESID 13 (K): CB 33.692 33.692 35.035 -1.343 RESID 13 (K): H 8.050 8.050 8.054 -0.004 RESID 14 (E): N 123.266 123.266 120.614 2.652 RESID 14 (E): HA 4.739 4.739 4.419 0.320 RESID 14 (E): C 173.316 173.316 175.560 -2.244 RESID 14 (E): CA 54.842 54.842 55.327 -0.485 RESID 14 (E): CB 34.360 34.360 31.403 2.957 RESID 14 (E): H 8.327 8.327 8.921 -0.594 RESID 15 (E): N 119.898 119.898 122.373 -2.475 RESID 15 (E): HA 5.509 5.509 5.049 0.460 RESID 15 (E): C 174.270 174.270 175.145 -0.875 RESID 15 (E): CA 54.655 54.655 55.110 -0.455 RESID 15 (E): CB 34.031 34.031 32.115 1.916 RESID 15 (E): H 8.386 8.386 8.621 -0.235 RESID 16 (A): N 125.415 125.415 128.614 -3.199 RESID 16 (A): HA 4.874 4.874 4.983 -0.109 RESID 16 (A): C 174.403 174.403 175.253 -0.850 RESID 16 (A): CA 51.364 51.364 51.527 -0.163 RESID 16 (A): CB 22.496 22.496 22.257 0.239 RESID 16 (A): H 8.911 8.911 8.531 0.380 RESID 17 (I): N 117.476 117.476 118.928 -1.452 RESID 17 (I): HA 5.468 5.468 5.242 0.226 RESID 17 (I): C 175.712 175.712 175.052 0.660 RESID 17 (I): CA 59.873 59.873 60.085 -0.212 RESID 17 (I): CB 42.163 42.163 40.716 1.447 RESID 17 (I): H 8.329 8.329 8.495 -0.166 RESID 18 (K): N 125.884 125.884 125.772 0.112 RESID 18 (K): HA 4.420 4.420 4.661 -0.241 RESID 18 (K): C 172.873 172.873 175.181 -2.308 RESID 18 (K): CA 55.119 55.119 55.368 -0.249 RESID 18 (K): CB 37.230 37.230 34.251 2.979 RESID 18 (K): H 9.050 9.050 9.164 -0.114 RESID 19 (E): N 128.105 128.105 124.350 3.755 RESID 19 (E): HA 4.973 4.973 4.729 0.244 RESID 19 (E): C 175.135 175.135 174.913 0.222 RESID 19 (E): CA 55.400 55.400 55.922 -0.522 RESID 19 (E): CB 29.316 29.316 29.808 -0.492 RESID 19 (E): H 8.241 8.241 8.528 -0.287 RESID 20 (L): N 127.206 127.206 126.438 0.768 RESID 20 (L): HA 4.215 4.215 4.664 -0.449 RESID 20 (L): C 177.531 177.531 176.524 1.007 RESID 20 (L): CA 53.206 53.206 53.567 -0.361 RESID 20 (L): CB 45.684 45.684 45.699 -0.015 RESID 20 (L): H 8.563 8.563 8.338 0.225 RESID 21 (V): N 116.204 116.204 115.695 0.509 RESID 21 (V): HA 4.014 4.014 4.325 -0.311 RESID 21 (V): C 175.002 175.002 175.132 -0.130 RESID 21 (V): CA 65.334 65.334 62.620 2.714 RESID 21 (V): CB 31.927 31.927 31.623 0.304 RESID 21 (V): H 8.094 8.094 8.331 -0.237 RESID 22 (D): N 114.375 114.375 120.481 -6.106 RESID 22 (D): HA 4.838 4.838 4.753 0.085 RESID 22 (D): C 174.536 174.536 175.570 -1.034 RESID 22 (D): CA 53.147 53.147 54.100 -0.953 RESID 22 (D): CB 42.692 42.692 44.518 -1.826 RESID 22 (D): H 6.862 6.862 7.656 -0.794 RESID 23 (A): N 121.084 121.084 126.178 -5.094 RESID 23 (A): HA 3.000 3.000 4.274 -1.274 RESID 23 (A): C 180.082 180.082 178.710 1.372 RESID 23 (A): CA 54.843 54.843 54.358 0.485 RESID 23 (A): CB 17.620 17.620 19.561 -1.941 RESID 23 (A): H 8.389 8.389 8.680 -0.291 RESID 24 (G): N 108.035 108.035 107.147 0.888 RESID 24 (G): C 176.910 176.910 175.284 1.626 RESID 24 (G): CA 47.033 47.033 46.809 0.223 RESID 24 (G): H 8.391 8.391 8.266 0.125 RESID 25 (T): N 120.237 120.237 120.012 0.225 RESID 25 (T): HA 4.000 4.000 4.021 -0.021 RESID 25 (T): C 176.555 176.555 176.443 0.112 RESID 25 (T): CA 66.900 66.900 66.923 -0.023 RESID 25 (T): CB 68.095 68.095 68.364 -0.269 RESID 25 (T): H 8.071 8.071 8.111 -0.040 RESID 26 (A): N 124.685 124.685 122.338 2.347 RESID 26 (A): HA 3.461 3.461 4.125 -0.664 RESID 26 (A): C 175.734 175.734 178.804 -3.070 RESID 26 (A): CA 52.843 52.843 54.754 -1.911 RESID 26 (A): CB 17.402 17.402 18.243 -0.841 RESID 26 (A): H 7.444 7.444 7.812 -0.368 RESID 27 (E): N 119.278 119.278 118.439 0.839 RESID 27 (E): HA 2.797 2.797 4.279 -1.482 RESID 27 (E): C 177.131 177.131 178.900 -1.769 RESID 27 (E): CA 60.137 60.137 59.149 0.988 RESID 27 (E): CB 29.227 29.227 29.198 0.029 RESID 27 (E): H 8.121 8.121 7.472 0.649 RESID 28 (K): N 115.377 115.377 120.550 -5.173 RESID 28 (K): HA 3.640 3.640 4.074 -0.434 RESID 28 (K): C 178.640 178.640 178.856 -0.216 RESID 28 (K): CA 59.851 59.851 59.704 0.147 RESID 28 (K): CB 32.406 32.406 32.545 -0.139 RESID 28 (K): H 6.847 6.847 8.464 -1.617 RESID 29 (Y): N 119.713 119.713 120.611 -0.898 RESID 29 (Y): HA 4.109 4.109 4.115 -0.006 RESID 29 (Y): C 177.619 177.619 178.076 -0.457 RESID 29 (Y): CA 61.273 61.273 62.102 -0.829 RESID 29 (Y): CB 37.974 37.974 38.462 -0.489 RESID 29 (Y): H 7.358 7.358 7.783 -0.425 RESID 30 (F): N 117.565 117.565 117.934 -0.369 RESID 30 (F): HA 4.507 4.507 4.191 0.316 RESID 30 (F): C 178.507 178.507 177.881 0.626 RESID 30 (F): CA 57.562 57.562 60.321 -2.759 RESID 30 (F): CB 37.623 37.623 38.702 -1.079 RESID 30 (F): H 8.601 8.601 7.998 0.603 RESID 31 (K): N 121.534 121.534 120.407 1.127 RESID 31 (K): HA 4.018 4.018 4.190 -0.172 RESID 31 (K): C 178.751 178.751 179.209 -0.458 RESID 31 (K): CA 59.959 59.959 59.705 0.254 RESID 31 (K): CB 31.704 31.704 32.199 -0.495 RESID 31 (K): H 8.310 8.310 7.861 0.449 RESID 32 (L): N 118.368 118.368 120.718 -2.350 RESID 32 (L): HA 4.126 4.126 3.942 0.184 RESID 32 (L): C 180.636 180.636 178.743 1.893 RESID 32 (L): CA 58.090 58.090 58.434 -0.344 RESID 32 (L): CB 41.297 41.297 41.946 -0.649 RESID 32 (L): H 6.890 6.890 7.699 -0.809 RESID 33 (I): N 118.866 118.866 119.295 -0.429 RESID 33 (I): HA 3.697 3.697 3.615 0.082 RESID 33 (I): C 178.485 178.485 177.474 1.011 RESID 33 (I): CA 63.884 63.884 63.508 0.376 RESID 33 (I): CB 37.514 37.514 37.710 -0.196 RESID 33 (I): H 6.985 6.985 7.654 -0.669 RESID 34 (A): N 121.160 121.160 121.548 -0.388 RESID 34 (A): HA 3.939 3.939 3.932 0.007 RESID 34 (A): C 179.372 179.372 179.372 0.000 RESID 34 (A): CA 55.233 55.233 55.378 -0.145 RESID 34 (A): CB 18.674 18.674 18.121 0.553 RESID 34 (A): H 8.312 8.312 8.442 -0.130 RESID 35 (N): N 116.166 116.166 116.325 -0.159 RESID 35 (N): HA 4.586 4.586 4.623 -0.037 RESID 35 (N): C 173.871 173.871 176.526 -2.655 RESID 35 (N): CA 55.695 55.695 55.594 0.101 RESID 35 (N): CB 38.131 38.131 38.482 -0.351 RESID 35 (N): H 8.222 8.222 8.041 0.181 RESID 36 (A): N 121.269 121.269 120.854 0.415 RESID 36 (A): HA 4.280 4.280 4.345 -0.065 RESID 36 (A): C 178.507 178.507 178.966 -0.459 RESID 36 (A): CA 54.083 54.083 53.491 0.592 RESID 36 (A): CB 18.911 18.911 19.138 -0.227 RESID 36 (A): H 7.397 7.397 7.442 -0.045 RESID 37 (K): N 116.114 116.114 118.742 -2.628 RESID 37 (K): HA 4.306 4.306 4.225 0.081 RESID 37 (K): C 175.401 175.401 177.471 -2.070 RESID 37 (K): CA 56.263 56.263 57.891 -1.628 RESID 37 (K): CB 33.931 33.931 33.341 0.590 RESID 37 (K): H 7.371 7.371 7.892 -0.521 RESID 38 (T): N 113.187 113.187 111.790 1.397 RESID 38 (T): HA 4.300 4.300 4.572 -0.272 RESID 38 (T): C 173.139 173.139 172.674 0.465 RESID 38 (T): CA 61.530 61.530 61.396 0.134 RESID 38 (T): CB 69.468 69.468 70.412 -0.944 RESID 38 (T): H 7.812 7.812 7.908 -0.096 RESID 39 (V): N 122.490 122.490 118.163 4.327 RESID 39 (V): HA 4.252 4.252 4.583 -0.331 RESID 39 (V): C 174.869 174.869 174.653 0.216 RESID 39 (V): CA 62.510 62.510 62.856 -0.346 RESID 39 (V): CB 32.661 32.661 32.736 -0.075 RESID 39 (V): H 8.091 8.091 7.986 0.105 RESID 40 (E): N 124.998 124.998 125.101 -0.103 RESID 40 (E): HA 4.544 4.544 4.537 0.007 RESID 40 (E): C 174.913 174.913 175.517 -0.604 RESID 40 (E): CA 55.397 55.397 56.477 -1.080 RESID 40 (E): CB 30.497 30.497 30.183 0.314 RESID 40 (E): H 8.479 8.479 8.494 -0.015 RESID 41 (G): N 107.295 107.295 107.269 0.026 RESID 41 (G): C 174.558 174.558 173.006 1.552 RESID 41 (G): CA 45.301 45.301 45.143 0.158 RESID 41 (G): H 7.868 7.868 8.028 -0.160 RESID 42 (V): N 120.789 120.789 120.875 -0.086 RESID 42 (V): HA 4.384 4.384 4.615 -0.231 RESID 42 (V): C 176.399 176.399 174.267 2.132 RESID 42 (V): CA 62.467 62.467 60.771 1.696 RESID 42 (V): CB 33.393 33.393 34.806 -1.413 RESID 42 (V): H 8.087 8.087 7.822 0.265 RESID 43 (W): N 130.892 130.892 126.912 3.980 RESID 43 (W): HA 5.248 5.248 5.066 0.182 RESID 43 (W): C 176.821 176.821 175.994 0.827 RESID 43 (W): CA 58.026 58.026 56.410 1.617 RESID 43 (W): CB 29.775 29.775 30.798 -1.023 RESID 43 (W): H 9.224 9.224 8.520 0.704 RESID 44 (T): N 114.739 114.739 118.948 -4.209 RESID 44 (T): HA 4.802 4.802 4.850 -0.048 RESID 44 (T): C 171.963 171.963 172.492 -0.529 RESID 44 (T): CA 60.996 60.996 61.244 -0.248 RESID 44 (T): CB 72.649 72.649 71.934 0.715 RESID 44 (T): H 9.093 9.093 9.185 -0.092 RESID 45 (Y): N 121.068 121.068 121.844 -0.776 RESID 45 (Y): HA 5.004 5.004 4.874 0.130 RESID 45 (Y): C 173.472 173.472 173.995 -0.523 RESID 45 (Y): CA 57.084 57.084 57.336 -0.252 RESID 45 (Y): CB 41.234 41.234 42.488 -1.254 RESID 45 (Y): H 8.474 8.474 8.516 -0.042 RESID 46 (K): N 128.497 128.497 124.893 3.604 RESID 46 (K): HA 4.333 4.333 4.483 -0.150 RESID 46 (K): C 174.847 174.847 174.852 -0.005 RESID 46 (K): CA 53.972 53.972 55.200 -1.228 RESID 46 (K): CB 33.847 33.847 33.915 -0.068 RESID 46 (K): H 7.144 7.144 7.625 -0.481 RESID 47 (D): N 126.400 126.400 124.974 1.426 RESID 47 (D): HA 4.004 4.004 4.289 -0.285 RESID 47 (D): C 179.191 179.191 176.575 2.616 RESID 47 (D): CA 57.428 57.428 55.077 2.351 RESID 47 (D): CB 42.288 42.288 41.468 0.820 RESID 47 (D): H 8.513 8.513 8.732 -0.219 RESID 48 (E): N 118.126 118.126 118.748 -0.622 RESID 48 (E): HA 4.073 4.073 4.137 -0.064 RESID 48 (E): C 176.976 176.976 177.074 -0.098 RESID 48 (E): CA 60.040 60.040 58.528 1.512 RESID 48 (E): CB 28.657 28.657 29.798 -1.141 RESID 48 (E): H 9.618 9.618 8.350 1.268 RESID 49 (I): N 105.335 105.335 112.204 -6.869 RESID 49 (I): HA 4.619 4.619 4.283 0.336 RESID 49 (I): C 175.290 175.290 174.247 1.043 RESID 49 (I): CA 60.389 60.389 59.463 0.926 RESID 49 (I): CB 38.341 38.341 37.923 0.418 RESID 49 (I): H 6.187 6.187 7.320 -1.133 RESID 50 (K): N 124.144 124.144 118.440 5.704 RESID 50 (K): HA 4.173 4.173 3.593 0.580 RESID 50 (K): C 174.159 174.159 174.492 -0.333 RESID 50 (K): CA 55.916 55.916 56.768 -0.852 RESID 50 (K): CB 29.349 29.349 28.534 0.815 RESID 50 (K): H 7.659 7.659 7.716 -0.057 RESID 51 (T): N 109.166 109.166 113.793 -4.627 RESID 51 (T): HA 5.650 5.650 5.261 0.389 RESID 51 (T): C 173.405 173.405 172.219 1.186 RESID 51 (T): CA 62.262 62.262 60.818 1.444 RESID 51 (T): CB 73.271 73.271 71.126 2.145 RESID 51 (T): H 6.843 6.843 7.523 -0.680 RESID 52 (F): N 130.917 130.917 126.835 4.082 RESID 52 (F): HA 5.559 5.559 5.060 0.499 RESID 52 (F): C 173.627 173.627 174.566 -0.939 RESID 52 (F): CA 57.270 57.270 56.306 0.964 RESID 52 (F): CB 42.155 42.155 42.776 -0.621 RESID 52 (F): H 10.025 10.025 8.755 1.270 RESID 53 (T): N 117.627 117.627 115.241 2.386 RESID 53 (T): HA 5.217 5.217 4.617 0.600 RESID 53 (T): C 171.586 171.586 172.559 -0.973 RESID 53 (T): CA 61.724 61.724 60.966 0.758 RESID 53 (T): CB 70.567 70.567 71.270 -0.703 RESID 53 (T): H 8.927 8.927 9.213 -0.286 RESID 54 (V): N 124.587 124.587 126.118 -1.531 RESID 54 (V): HA 4.427 4.427 3.846 0.581 RESID 54 (V): C 172.873 172.873 175.311 -2.438 RESID 54 (V): CA 59.619 59.619 61.277 -1.658 RESID 54 (V): CB 32.662 32.662 32.045 0.617 RESID 54 (V): H 8.302 8.302 8.036 0.266 RESID 55 (T): N 124.116 124.116 124.724 -0.608 RESID 55 (T): HA 4.769 4.769 5.084 -0.315 RESID 55 (T): C 173.294 173.294 173.755 -0.461 RESID 55 (T): CA 61.698 61.698 60.995 0.703 RESID 55 (T): CB 71.382 71.382 70.546 0.836 RESID 55 (T): H 8.229 8.229 8.177 0.052 N HA C CA CB H RESID 3 (Y): -1.655 0.028 -0.812 0.309 0.669 0.457 RESID 4 (K): -3.758 -0.102 -1.854 0.467 -1.063 0.216 RESID 5 (L): 5.586 -0.360 -0.426 -0.308 -1.914 0.160 RESID 6 (I): 3.333 -0.634 -0.863 0.694 -0.991 0.339 RESID 7 (L): -2.176 -0.238 -1.344 -0.343 -2.209 0.572 RESID 8 (N): 5.277 -0.027 -0.504 -0.478 -2.868 -0.061 RESID 9 (L): 1.966 -0.139 0.153 -1.596 -2.131 -0.475 RESID 10 (K): 1.480 -0.718 3.133 4.210 -1.303 1.432 RESID 11 (Q): -8.967 0.519 -0.595 -2.558 1.575 -0.642 RESID 12 (A): -3.114 0.045 -1.998 -0.138 1.504 -1.352 RESID 13 (K): 0.855 0.102 0.348 0.842 -1.343 -0.004 RESID 14 (E): 2.652 0.320 -2.244 -0.485 2.957 -0.594 RESID 15 (E): -2.475 0.460 -0.875 -0.455 1.916 -0.235 RESID 16 (A): -3.199 -0.109 -0.850 -0.163 0.239 0.380 RESID 17 (I): -1.452 0.226 0.660 -0.212 1.447 -0.166 RESID 18 (K): 0.112 -0.241 -2.308 -0.249 2.979 -0.114 RESID 19 (E): 3.755 0.244 0.222 -0.522 -0.492 -0.287 RESID 20 (L): 0.768 -0.449 1.007 -0.361 -0.015 0.225 RESID 21 (V): 0.509 -0.311 -0.130 2.714 0.304 -0.237 RESID 22 (D): -6.106 0.085 -1.034 -0.953 -1.826 -0.794 RESID 23 (A): -5.094 -1.274 1.372 0.485 -1.941 -0.291 RESID 24 (G): 0.888 ----- 1.626 0.223 ----- 0.125 RESID 25 (T): 0.225 -0.021 0.112 -0.023 -0.269 -0.040 RESID 26 (A): 2.347 -0.664 -3.070 -1.911 -0.841 -0.368 RESID 27 (E): 0.839 -1.482 -1.769 0.988 0.029 0.649 RESID 28 (K): -5.173 -0.434 -0.216 0.147 -0.139 -1.617 RESID 29 (Y): -0.898 -0.006 -0.457 -0.829 -0.489 -0.425 RESID 30 (F): -0.369 0.316 0.626 -2.759 -1.079 0.603 RESID 31 (K): 1.127 -0.172 -0.458 0.254 -0.495 0.449 RESID 32 (L): -2.350 0.184 1.893 -0.344 -0.649 -0.809 RESID 33 (I): -0.429 0.082 1.011 0.376 -0.196 -0.669 RESID 34 (A): -0.388 0.007 0.000 -0.145 0.553 -0.130 RESID 35 (N): -0.159 -0.037 -2.655 0.101 -0.351 0.181 RESID 36 (A): 0.415 -0.065 -0.459 0.592 -0.227 -0.045 RESID 37 (K): -2.628 0.081 -2.070 -1.628 0.590 -0.521 RESID 38 (T): 1.397 -0.272 0.465 0.134 -0.944 -0.096 RESID 39 (V): 4.327 -0.331 0.216 -0.346 -0.075 0.105 RESID 40 (E): -0.103 0.007 -0.604 -1.080 0.314 -0.015 RESID 41 (G): 0.026 ----- 1.552 0.158 ----- -0.160 RESID 42 (V): -0.086 -0.231 2.132 1.696 -1.413 0.265 RESID 43 (W): 3.980 0.182 0.827 1.617 -1.023 0.704 RESID 44 (T): -4.209 -0.048 -0.529 -0.248 0.715 -0.092 RESID 45 (Y): -0.776 0.130 -0.523 -0.252 -1.254 -0.042 RESID 46 (K): 3.604 -0.150 -0.005 -1.228 -0.068 -0.481 RESID 47 (D): 1.426 -0.285 2.616 2.351 0.820 -0.219 RESID 48 (E): -0.622 -0.064 -0.098 1.512 -1.141 1.268 RESID 49 (I): -6.869 0.336 1.043 0.926 0.418 -1.133 RESID 50 (K): 5.704 0.580 -0.333 -0.852 0.815 -0.057 RESID 51 (T): -4.627 0.389 1.186 1.444 2.145 -0.680 RESID 52 (F): 4.082 0.499 -0.939 0.964 -0.621 1.270 RESID 53 (T): 2.386 0.600 -0.973 0.758 -0.703 -0.286 RESID 54 (V): -1.531 0.581 -2.438 -1.658 0.617 0.266 RESID 55 (T): -0.608 -0.315 -0.461 0.703 0.836 0.052 DATA CS_STAT_INFO N RMS: 3.271 ppm Count: 54 Average Difference: 0.082 +/- 3.301 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 52 Average Difference: 0.065 +/- 0.413 ppm DATA CS_STAT_INFO C RMS: 1.346 ppm Count: 54 Average Difference: 0.240 +/- 1.336 ppm DATA CS_STAT_INFO CA RMS: 1.290 ppm Count: 54 Average Difference: -0.107 +/- 1.297 ppm DATA CS_STAT_INFO CB RMS: 1.263 ppm Count: 52 Average Difference: 0.182 +/- 1.262 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 54 Average Difference: 0.055 +/- 0.585 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 123.897 0.003 RESID 2 (T): HA 4.311 4.311 4.479 -0.168 RESID 2 (T): C 172.130 172.130 173.430 -1.300 RESID 2 (T): CA 63.855 63.855 62.552 1.303 RESID 2 (T): CB 68.688 68.688 69.065 -0.377 RESID 2 (T): H 8.670 8.670 8.372 0.298 RESID 3 (Y): N 127.206 127.206 126.661 0.545 RESID 3 (Y): HA 5.361 5.361 5.065 0.296 RESID 3 (Y): C 173.427 173.427 174.433 -1.006 RESID 3 (Y): CA 57.953 57.953 57.252 0.701 RESID 3 (Y): CB 43.108 43.108 43.058 0.050 RESID 3 (Y): H 8.657 8.657 8.464 0.193 RESID 4 (K): N 120.377 120.377 123.009 -2.632 RESID 4 (K): HA 5.401 5.401 5.511 -0.110 RESID 4 (K): C 172.296 172.296 174.271 -1.975 RESID 4 (K): CA 54.660 54.660 54.336 0.324 RESID 4 (K): CB 35.950 35.950 37.624 -1.674 RESID 4 (K): H 8.599 8.599 8.511 0.088 RESID 5 (L): N 126.484 126.484 122.162 4.322 RESID 5 (L): HA 5.023 5.023 5.622 -0.599 RESID 5 (L): C 174.359 174.359 174.923 -0.564 RESID 5 (L): CA 52.537 52.537 53.519 -0.982 RESID 5 (L): CB 44.162 44.162 46.206 -2.044 RESID 5 (L): H 8.781 8.781 8.623 0.158 RESID 6 (I): N 126.235 126.235 123.777 2.458 RESID 6 (I): HA 4.368 4.368 4.792 -0.424 RESID 6 (I): C 173.982 173.982 174.753 -0.771 RESID 6 (I): CA 60.462 60.462 60.252 0.210 RESID 6 (I): CB 38.716 38.716 40.300 -1.584 RESID 6 (I): H 8.895 8.895 8.723 0.172 RESID 7 (L): N 125.986 125.986 128.197 -2.211 RESID 7 (L): HA 4.397 4.397 4.665 -0.268 RESID 7 (L): C 173.915 173.915 175.100 -1.185 RESID 7 (L): CA 53.629 53.629 54.121 -0.492 RESID 7 (L): CB 41.312 41.312 43.473 -2.161 RESID 7 (L): H 8.627 8.627 7.736 0.891 RESID 8 (N): N 125.244 125.244 122.682 2.562 RESID 8 (N): HA 5.070 5.070 4.953 0.117 RESID 8 (N): C 173.960 173.960 173.734 0.226 RESID 8 (N): CA 51.813 51.813 52.714 -0.901 RESID 8 (N): CB 37.862 37.862 40.399 -2.537 RESID 8 (N): H 8.762 8.762 8.718 0.044 RESID 9 (L): N 121.294 121.294 122.244 -0.950 RESID 9 (L): HA 4.633 4.633 4.875 -0.242 RESID 9 (L): C 176.821 176.821 176.945 -0.124 RESID 9 (L): CA 53.418 53.418 53.607 -0.189 RESID 9 (L): CB 41.422 41.422 42.938 -1.516 RESID 9 (L): H 7.409 7.409 8.253 -0.844 RESID 10 (K): N 120.567 120.567 123.130 -2.563 RESID 10 (K): HA 3.936 3.936 3.795 0.141 RESID 10 (K): C 179.217 179.217 176.607 2.610 RESID 10 (K): CA 59.712 59.712 59.111 0.601 RESID 10 (K): CB 31.806 31.806 31.055 0.751 RESID 10 (K): H 8.935 8.935 8.955 -0.020 RESID 11 (Q): N 112.875 112.875 118.271 -5.396 RESID 11 (Q): HA 4.311 4.311 4.355 -0.044 RESID 11 (Q): C 174.891 174.891 175.537 -0.646 RESID 11 (Q): CA 55.966 55.966 55.997 -0.031 RESID 11 (Q): CB 29.158 29.158 31.583 -2.425 RESID 11 (Q): H 8.296 8.296 8.394 -0.098 RESID 12 (A): N 119.661 119.661 124.824 -5.163 RESID 12 (A): HA 4.325 4.325 4.334 -0.009 RESID 12 (A): C 173.760 173.760 175.848 -2.088 RESID 12 (A): CA 52.509 52.509 52.733 -0.224 RESID 12 (A): CB 21.412 21.412 19.609 1.803 RESID 12 (A): H 6.849 6.849 8.140 -1.291 RESID 13 (K): N 119.342 119.342 123.399 -4.057 RESID 13 (K): HA 5.271 5.271 5.235 0.036 RESID 13 (K): C 175.801 175.801 175.993 -0.192 RESID 13 (K): CA 55.135 55.135 55.117 0.018 RESID 13 (K): CB 33.692 33.692 35.200 -1.508 RESID 13 (K): H 8.050 8.050 8.337 -0.287 RESID 14 (E): N 123.266 123.266 123.832 -0.566 RESID 14 (E): HA 4.739 4.739 4.453 0.286 RESID 14 (E): C 173.316 173.316 175.164 -1.848 RESID 14 (E): CA 54.842 54.842 55.571 -0.729 RESID 14 (E): CB 34.360 34.360 31.767 2.593 RESID 14 (E): H 8.327 8.327 9.047 -0.720 RESID 15 (E): N 119.898 119.898 120.524 -0.626 RESID 15 (E): HA 5.509 5.509 5.374 0.135 RESID 15 (E): C 174.270 174.270 174.732 -0.462 RESID 15 (E): CA 54.655 54.655 55.792 -1.137 RESID 15 (E): CB 34.031 34.031 32.439 1.592 RESID 15 (E): H 8.386 8.386 8.465 -0.079 RESID 16 (A): N 125.415 125.415 127.569 -2.154 RESID 16 (A): HA 4.874 4.874 4.630 0.244 RESID 16 (A): C 174.403 174.403 175.012 -0.609 RESID 16 (A): CA 51.364 51.364 51.902 -0.538 RESID 16 (A): CB 22.496 22.496 21.470 1.026 RESID 16 (A): H 8.911 8.911 8.395 0.516 RESID 17 (I): N 117.476 117.476 121.703 -4.227 RESID 17 (I): HA 5.468 5.468 5.129 0.339 RESID 17 (I): C 175.712 175.712 175.363 0.349 RESID 17 (I): CA 59.873 59.873 60.396 -0.523 RESID 17 (I): CB 42.163 42.163 40.663 1.500 RESID 17 (I): H 8.329 8.329 8.436 -0.107 RESID 18 (K): N 125.884 125.884 127.708 -1.824 RESID 18 (K): HA 4.420 4.420 4.628 -0.208 RESID 18 (K): C 172.873 172.873 174.660 -1.787 RESID 18 (K): CA 55.119 55.119 55.142 -0.023 RESID 18 (K): CB 37.230 37.230 35.499 1.731 RESID 18 (K): H 9.050 9.050 9.371 -0.321 RESID 19 (E): N 128.105 128.105 128.927 -0.822 RESID 19 (E): HA 4.973 4.973 4.736 0.237 RESID 19 (E): C 175.135 175.135 174.841 0.294 RESID 19 (E): CA 55.400 55.400 55.688 -0.288 RESID 19 (E): CB 29.316 29.316 29.740 -0.424 RESID 19 (E): H 8.241 8.241 8.738 -0.497 RESID 20 (L): N 127.206 127.206 127.454 -0.248 RESID 20 (L): HA 4.215 4.215 4.578 -0.363 RESID 20 (L): C 177.531 177.531 176.093 1.438 RESID 20 (L): CA 53.206 53.206 53.537 -0.331 RESID 20 (L): CB 45.684 45.684 44.554 1.130 RESID 20 (L): H 8.563 8.563 8.309 0.254 RESID 21 (V): N 116.204 116.204 113.263 2.941 RESID 21 (V): HA 4.014 4.014 4.338 -0.324 RESID 21 (V): C 175.002 175.002 175.096 -0.094 RESID 21 (V): CA 65.334 65.334 61.834 3.500 RESID 21 (V): CB 31.927 31.927 31.798 0.129 RESID 21 (V): H 8.094 8.094 8.436 -0.342 RESID 22 (D): N 114.375 114.375 119.630 -5.255 RESID 22 (D): HA 4.838 4.838 4.631 0.207 RESID 22 (D): C 174.536 174.536 175.333 -0.797 RESID 22 (D): CA 53.147 53.147 54.484 -1.337 RESID 22 (D): CB 42.692 42.692 43.739 -1.047 RESID 22 (D): H 6.862 6.862 7.497 -0.635 RESID 23 (A): N 121.084 121.084 125.779 -4.695 RESID 23 (A): HA 3.000 3.000 4.459 -1.459 RESID 23 (A): C 180.082 180.082 178.148 1.934 RESID 23 (A): CA 54.843 54.843 53.854 0.989 RESID 23 (A): CB 17.620 17.620 19.238 -1.618 RESID 23 (A): H 8.389 8.389 8.644 -0.255 RESID 24 (G): N 108.035 108.035 107.272 0.763 RESID 24 (G): C 176.910 176.910 175.708 1.202 RESID 24 (G): CA 47.033 47.033 46.758 0.276 RESID 24 (G): H 8.391 8.391 7.871 0.520 RESID 25 (T): N 120.237 120.237 117.021 3.216 RESID 25 (T): HA 4.000 4.000 3.919 0.081 RESID 25 (T): C 176.555 176.555 176.143 0.412 RESID 25 (T): CA 66.900 66.900 65.480 1.420 RESID 25 (T): CB 68.095 68.095 67.469 0.627 RESID 25 (T): H 8.071 8.071 8.019 0.052 RESID 26 (A): N 124.685 124.685 123.079 1.606 RESID 26 (A): HA 3.461 3.461 3.973 -0.512 RESID 26 (A): C 175.734 175.734 178.913 -3.179 RESID 26 (A): CA 52.843 52.843 54.791 -1.948 RESID 26 (A): CB 17.402 17.402 17.666 -0.264 RESID 26 (A): H 7.444 7.444 7.518 -0.074 RESID 27 (E): N 119.278 119.278 118.156 1.122 RESID 27 (E): HA 2.797 2.797 4.054 -1.257 RESID 27 (E): C 177.131 177.131 178.663 -1.532 RESID 27 (E): CA 60.137 60.137 59.408 0.729 RESID 27 (E): CB 29.227 29.227 29.288 -0.061 RESID 27 (E): H 8.121 8.121 7.757 0.364 RESID 28 (K): N 115.377 115.377 119.252 -3.875 RESID 28 (K): HA 3.640 3.640 4.177 -0.537 RESID 28 (K): C 178.640 178.640 178.726 -0.086 RESID 28 (K): CA 59.851 59.851 59.008 0.844 RESID 28 (K): CB 32.406 32.406 32.554 -0.148 RESID 28 (K): H 6.847 6.847 7.720 -0.873 RESID 29 (Y): N 119.713 119.713 121.787 -2.074 RESID 29 (Y): HA 4.109 4.109 4.120 -0.011 RESID 29 (Y): C 177.619 177.619 178.156 -0.537 RESID 29 (Y): CA 61.273 61.273 62.531 -1.258 RESID 29 (Y): CB 37.974 37.974 38.687 -0.713 RESID 29 (Y): H 7.358 7.358 8.082 -0.724 RESID 30 (F): N 117.565 117.565 116.944 0.621 RESID 30 (F): HA 4.507 4.507 4.311 0.196 RESID 30 (F): C 178.507 178.507 177.890 0.617 RESID 30 (F): CA 57.562 57.562 59.910 -2.348 RESID 30 (F): CB 37.623 37.623 38.663 -1.040 RESID 30 (F): H 8.601 8.601 8.735 -0.134 RESID 31 (K): N 121.534 121.534 120.765 0.769 RESID 31 (K): HA 4.018 4.018 4.090 -0.072 RESID 31 (K): C 178.751 178.751 179.151 -0.400 RESID 31 (K): CA 59.959 59.959 59.370 0.589 RESID 31 (K): CB 31.704 31.704 32.267 -0.563 RESID 31 (K): H 8.310 8.310 7.690 0.620 RESID 32 (L): N 118.368 118.368 121.654 -3.286 RESID 32 (L): HA 4.126 4.126 3.966 0.160 RESID 32 (L): C 180.636 180.636 178.747 1.889 RESID 32 (L): CA 58.090 58.090 58.154 -0.064 RESID 32 (L): CB 41.297 41.297 42.011 -0.714 RESID 32 (L): H 6.890 6.890 8.203 -1.313 RESID 33 (I): N 118.866 118.866 118.907 -0.041 RESID 33 (I): HA 3.697 3.697 3.585 0.112 RESID 33 (I): C 178.485 178.485 178.064 0.421 RESID 33 (I): CA 63.884 63.884 63.788 0.096 RESID 33 (I): CB 37.514 37.514 36.610 0.904 RESID 33 (I): H 6.985 6.985 7.671 -0.686 RESID 34 (A): N 121.160 121.160 121.714 -0.554 RESID 34 (A): HA 3.939 3.939 3.865 0.073 RESID 34 (A): C 179.372 179.372 179.536 -0.164 RESID 34 (A): CA 55.233 55.233 55.466 -0.233 RESID 34 (A): CB 18.674 18.674 18.130 0.544 RESID 34 (A): H 8.312 8.312 8.474 -0.162 RESID 35 (N): N 116.166 116.166 115.706 0.460 RESID 35 (N): HA 4.586 4.586 4.820 -0.234 RESID 35 (N): C 173.871 173.871 176.406 -2.535 RESID 35 (N): CA 55.695 55.695 55.405 0.290 RESID 35 (N): CB 38.131 38.131 39.064 -0.933 RESID 35 (N): H 8.222 8.222 7.915 0.307 RESID 36 (A): N 121.269 121.269 121.910 -0.641 RESID 36 (A): HA 4.280 4.280 4.340 -0.060 RESID 36 (A): C 178.507 178.507 178.899 -0.392 RESID 36 (A): CA 54.083 54.083 53.675 0.408 RESID 36 (A): CB 18.911 18.911 19.153 -0.242 RESID 36 (A): H 7.397 7.397 7.902 -0.505 RESID 37 (K): N 116.114 116.114 118.283 -2.169 RESID 37 (K): HA 4.306 4.306 4.237 0.069 RESID 37 (K): C 175.401 175.401 177.188 -1.787 RESID 37 (K): CA 56.263 56.263 57.530 -1.267 RESID 37 (K): CB 33.931 33.931 33.316 0.615 RESID 37 (K): H 7.371 7.371 8.479 -1.108 RESID 38 (T): N 113.187 113.187 113.932 -0.745 RESID 38 (T): HA 4.300 4.300 4.544 -0.244 RESID 38 (T): C 173.139 173.139 172.979 0.160 RESID 38 (T): CA 61.530 61.530 60.868 0.662 RESID 38 (T): CB 69.468 69.468 71.417 -1.949 RESID 38 (T): H 7.812 7.812 7.845 -0.033 RESID 39 (V): N 122.490 122.490 120.089 2.401 RESID 39 (V): HA 4.252 4.252 4.494 -0.242 RESID 39 (V): C 174.869 174.869 174.691 0.178 RESID 39 (V): CA 62.510 62.510 61.534 0.976 RESID 39 (V): CB 32.661 32.661 34.271 -1.610 RESID 39 (V): H 8.091 8.091 8.236 -0.145 RESID 40 (E): N 124.998 124.998 125.170 -0.172 RESID 40 (E): HA 4.544 4.544 4.476 0.068 RESID 40 (E): C 174.913 174.913 176.148 -1.235 RESID 40 (E): CA 55.397 55.397 56.411 -1.014 RESID 40 (E): CB 30.497 30.497 29.956 0.541 RESID 40 (E): H 8.479 8.479 8.965 -0.486 RESID 41 (G): N 107.295 107.295 110.338 -3.043 RESID 41 (G): C 174.558 174.558 174.165 0.393 RESID 41 (G): CA 45.301 45.301 44.814 0.487 RESID 41 (G): H 7.868 7.868 8.066 -0.198 RESID 42 (V): N 120.789 120.789 120.254 0.535 RESID 42 (V): HA 4.384 4.384 4.506 -0.122 RESID 42 (V): C 176.399 176.399 174.815 1.584 RESID 42 (V): CA 62.467 62.467 60.210 2.257 RESID 42 (V): CB 33.393 33.393 34.962 -1.569 RESID 42 (V): H 8.087 8.087 7.811 0.276 RESID 43 (W): N 130.892 130.892 127.711 3.181 RESID 43 (W): HA 5.248 5.248 5.119 0.129 RESID 43 (W): C 176.821 176.821 176.343 0.478 RESID 43 (W): CA 58.026 58.026 56.546 1.480 RESID 43 (W): CB 29.775 29.775 29.685 0.090 RESID 43 (W): H 9.224 9.224 8.594 0.630 RESID 44 (T): N 114.739 114.739 120.066 -5.327 RESID 44 (T): HA 4.802 4.802 4.794 0.008 RESID 44 (T): C 171.963 171.963 172.712 -0.749 RESID 44 (T): CA 60.996 60.996 61.297 -0.301 RESID 44 (T): CB 72.649 72.649 70.835 1.815 RESID 44 (T): H 9.093 9.093 8.767 0.326 RESID 45 (Y): N 121.068 121.068 123.120 -2.052 RESID 45 (Y): HA 5.004 5.004 5.133 -0.129 RESID 45 (Y): C 173.472 173.472 174.035 -0.563 RESID 45 (Y): CA 57.084 57.084 56.959 0.125 RESID 45 (Y): CB 41.234 41.234 42.544 -1.310 RESID 45 (Y): H 8.474 8.474 8.601 -0.127 RESID 46 (K): N 128.497 128.497 124.095 4.402 RESID 46 (K): HA 4.333 4.333 4.431 -0.098 RESID 46 (K): C 174.847 174.847 174.960 -0.113 RESID 46 (K): CA 53.972 53.972 54.797 -0.825 RESID 46 (K): CB 33.847 33.847 34.278 -0.431 RESID 46 (K): H 7.144 7.144 7.190 -0.046 RESID 47 (D): N 126.400 126.400 126.575 -0.175 RESID 47 (D): HA 4.004 4.004 4.327 -0.323 RESID 47 (D): C 179.191 179.191 176.730 2.461 RESID 47 (D): CA 57.428 57.428 56.090 1.338 RESID 47 (D): CB 42.288 42.288 41.204 1.084 RESID 47 (D): H 8.513 8.513 8.795 -0.282 RESID 48 (E): N 118.126 118.126 119.191 -1.065 RESID 48 (E): HA 4.073 4.073 4.082 -0.009 RESID 48 (E): C 176.976 176.976 175.995 0.981 RESID 48 (E): CA 60.040 60.040 58.601 1.439 RESID 48 (E): CB 28.657 28.657 29.396 -0.739 RESID 48 (E): H 9.618 9.618 8.341 1.277 RESID 49 (I): N 105.335 105.335 116.424 -11.089 RESID 49 (I): HA 4.619 4.619 4.081 0.538 RESID 49 (I): C 175.290 175.290 174.810 0.480 RESID 49 (I): CA 60.389 60.389 60.526 -0.137 RESID 49 (I): CB 38.341 38.341 38.273 0.068 RESID 49 (I): H 6.187 6.187 7.596 -1.409 RESID 50 (K): N 124.144 124.144 118.900 5.244 RESID 50 (K): HA 4.173 4.173 3.667 0.506 RESID 50 (K): C 174.159 174.159 173.781 0.378 RESID 50 (K): CA 55.916 55.916 56.651 -0.736 RESID 50 (K): CB 29.349 29.349 29.375 -0.026 RESID 50 (K): H 7.659 7.659 7.719 -0.060 RESID 51 (T): N 109.166 109.166 114.130 -4.964 RESID 51 (T): HA 5.650 5.650 5.115 0.535 RESID 51 (T): C 173.405 173.405 172.634 0.771 RESID 51 (T): CA 62.262 62.262 60.703 1.559 RESID 51 (T): CB 73.271 73.271 70.659 2.612 RESID 51 (T): H 6.843 6.843 7.435 -0.592 RESID 52 (F): N 130.917 130.917 127.503 3.414 RESID 52 (F): HA 5.559 5.559 5.107 0.452 RESID 52 (F): C 173.627 173.627 174.915 -1.288 RESID 52 (F): CA 57.270 57.270 56.733 0.537 RESID 52 (F): CB 42.155 42.155 42.091 0.064 RESID 52 (F): H 10.025 10.025 9.025 1.000 RESID 53 (T): N 117.627 117.627 114.949 2.678 RESID 53 (T): HA 5.217 5.217 4.783 0.434 RESID 53 (T): C 171.586 171.586 172.724 -1.138 RESID 53 (T): CA 61.724 61.724 60.740 0.984 RESID 53 (T): CB 70.567 70.567 71.729 -1.162 RESID 53 (T): H 8.927 8.927 9.335 -0.408 RESID 54 (V): N 124.587 124.587 125.204 -0.617 RESID 54 (V): HA 4.427 4.427 3.984 0.443 RESID 54 (V): C 172.873 172.873 175.560 -2.687 RESID 54 (V): CA 59.619 59.619 61.065 -1.446 RESID 54 (V): CB 32.662 32.662 32.031 0.631 RESID 54 (V): H 8.302 8.302 8.040 0.262 RESID 55 (T): N 124.116 124.116 124.028 0.088 RESID 55 (T): HA 4.769 4.769 4.957 -0.188 RESID 55 (T): C 173.294 173.294 173.981 -0.687 RESID 55 (T): CA 61.698 61.698 61.770 -0.072 RESID 55 (T): CB 71.382 71.382 70.360 1.022 RESID 55 (T): H 8.229 8.229 8.268 -0.039 N HA C CA CB H RESID 3 (Y): 0.545 0.296 -1.006 0.701 0.050 0.193 RESID 4 (K): -2.632 -0.110 -1.975 0.324 -1.674 0.088 RESID 5 (L): 4.322 -0.599 -0.564 -0.982 -2.044 0.158 RESID 6 (I): 2.458 -0.424 -0.771 0.210 -1.584 0.172 RESID 7 (L): -2.211 -0.268 -1.185 -0.492 -2.161 0.891 RESID 8 (N): 2.562 0.117 0.226 -0.901 -2.537 0.044 RESID 9 (L): -0.950 -0.242 -0.124 -0.189 -1.516 -0.844 RESID 10 (K): -2.563 0.141 2.610 0.601 0.751 -0.020 RESID 11 (Q): -5.396 -0.044 -0.646 -0.031 -2.425 -0.098 RESID 12 (A): -5.163 -0.009 -2.088 -0.224 1.803 -1.291 RESID 13 (K): -4.057 0.036 -0.192 0.018 -1.508 -0.287 RESID 14 (E): -0.566 0.286 -1.848 -0.729 2.593 -0.720 RESID 15 (E): -0.626 0.135 -0.462 -1.137 1.592 -0.079 RESID 16 (A): -2.154 0.244 -0.609 -0.538 1.026 0.516 RESID 17 (I): -4.227 0.339 0.349 -0.523 1.500 -0.107 RESID 18 (K): -1.824 -0.208 -1.787 -0.023 1.731 -0.321 RESID 19 (E): -0.822 0.237 0.294 -0.288 -0.424 -0.497 RESID 20 (L): -0.248 -0.363 1.438 -0.331 1.130 0.254 RESID 21 (V): 2.941 -0.324 -0.094 3.500 0.129 -0.342 RESID 22 (D): -5.255 0.207 -0.797 -1.337 -1.047 -0.635 RESID 23 (A): -4.695 -1.459 1.934 0.989 -1.618 -0.255 RESID 24 (G): 0.763 ----- 1.202 0.276 ----- 0.520 RESID 25 (T): 3.216 0.081 0.412 1.420 0.627 0.052 RESID 26 (A): 1.606 -0.512 -3.179 -1.948 -0.264 -0.074 RESID 27 (E): 1.122 -1.257 -1.532 0.729 -0.061 0.364 RESID 28 (K): -3.875 -0.537 -0.086 0.844 -0.148 -0.873 RESID 29 (Y): -2.074 -0.011 -0.537 -1.258 -0.713 -0.724 RESID 30 (F): 0.621 0.196 0.617 -2.348 -1.040 -0.134 RESID 31 (K): 0.769 -0.072 -0.400 0.589 -0.563 0.620 RESID 32 (L): -3.286 0.160 1.889 -0.064 -0.714 -1.313 RESID 33 (I): -0.041 0.112 0.421 0.096 0.904 -0.686 RESID 34 (A): -0.554 0.073 -0.164 -0.233 0.544 -0.162 RESID 35 (N): 0.460 -0.234 -2.535 0.290 -0.933 0.307 RESID 36 (A): -0.641 -0.060 -0.392 0.408 -0.242 -0.505 RESID 37 (K): -2.169 0.069 -1.787 -1.267 0.615 -1.108 RESID 38 (T): -0.745 -0.244 0.160 0.662 -1.949 -0.033 RESID 39 (V): 2.401 -0.242 0.178 0.976 -1.610 -0.145 RESID 40 (E): -0.172 0.068 -1.235 -1.014 0.541 -0.486 RESID 41 (G): -3.043 ----- 0.393 0.487 ----- -0.198 RESID 42 (V): 0.535 -0.122 1.584 2.257 -1.569 0.276 RESID 43 (W): 3.181 0.129 0.478 1.480 0.090 0.630 RESID 44 (T): -5.327 0.008 -0.749 -0.301 1.815 0.326 RESID 45 (Y): -2.052 -0.129 -0.563 0.125 -1.310 -0.127 RESID 46 (K): 4.402 -0.098 -0.113 -0.825 -0.431 -0.046 RESID 47 (D): -0.175 -0.323 2.461 1.338 1.084 -0.282 RESID 48 (E): -1.065 -0.009 0.981 1.439 -0.739 1.277 RESID 49 (I): -11.089 0.538 0.480 -0.137 0.068 -1.409 RESID 50 (K): 5.244 0.506 0.378 -0.736 -0.026 -0.060 RESID 51 (T): -4.964 0.535 0.771 1.559 2.612 -0.592 RESID 52 (F): 3.414 0.452 -1.288 0.537 0.064 1.000 RESID 53 (T): 2.678 0.434 -1.138 0.984 -1.162 -0.408 RESID 54 (V): -0.617 0.443 -2.687 -1.446 0.631 0.262 RESID 55 (T): 0.088 -0.188 -0.687 -0.072 1.022 -0.039 DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 54 Average Difference: 0.777 +/- 3.075 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 52 Average Difference: 0.046 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 1.269 ppm Count: 54 Average Difference: 0.283 +/- 1.248 ppm DATA CS_STAT_INFO CA RMS: 1.053 ppm Count: 54 Average Difference: -0.088 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.292 ppm Count: 52 Average Difference: 0.182 +/- 1.291 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 54 Average Difference: 0.123 +/- 0.558 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 122.652 1.248 RESID 2 (T): HA 4.311 4.311 4.380 -0.069 RESID 2 (T): C 172.130 172.130 173.303 -1.173 RESID 2 (T): CA 63.855 63.855 62.962 0.893 RESID 2 (T): CB 68.688 68.688 69.130 -0.442 RESID 2 (T): H 8.670 8.670 8.386 0.284 RESID 3 (Y): N 127.206 127.206 128.816 -1.610 RESID 3 (Y): HA 5.361 5.361 5.153 0.208 RESID 3 (Y): C 173.427 173.427 174.429 -1.002 RESID 3 (Y): CA 57.953 57.953 57.625 0.328 RESID 3 (Y): CB 43.108 43.108 41.309 1.799 RESID 3 (Y): H 8.657 8.657 9.115 -0.458 RESID 4 (K): N 120.377 120.377 125.500 -5.123 RESID 4 (K): HA 5.401 5.401 5.601 -0.200 RESID 4 (K): C 172.296 172.296 174.582 -2.286 RESID 4 (K): CA 54.660 54.660 54.274 0.386 RESID 4 (K): CB 35.950 35.950 36.664 -0.714 RESID 4 (K): H 8.599 8.599 8.407 0.192 RESID 5 (L): N 126.484 126.484 122.117 4.367 RESID 5 (L): HA 5.023 5.023 5.477 -0.454 RESID 5 (L): C 174.359 174.359 174.823 -0.464 RESID 5 (L): CA 52.537 52.537 53.272 -0.735 RESID 5 (L): CB 44.162 44.162 46.038 -1.876 RESID 5 (L): H 8.781 8.781 8.257 0.524 RESID 6 (I): N 126.235 126.235 122.928 3.307 RESID 6 (I): HA 4.368 4.368 4.982 -0.614 RESID 6 (I): C 173.982 173.982 174.739 -0.757 RESID 6 (I): CA 60.462 60.462 59.699 0.763 RESID 6 (I): CB 38.716 38.716 39.775 -1.059 RESID 6 (I): H 8.895 8.895 8.401 0.494 RESID 7 (L): N 125.986 125.986 128.171 -2.185 RESID 7 (L): HA 4.397 4.397 4.734 -0.337 RESID 7 (L): C 173.915 173.915 175.317 -1.402 RESID 7 (L): CA 53.629 53.629 53.854 -0.225 RESID 7 (L): CB 41.312 41.312 43.093 -1.781 RESID 7 (L): H 8.627 8.627 7.848 0.779 RESID 8 (N): N 125.244 125.244 121.242 4.002 RESID 8 (N): HA 5.070 5.070 4.970 0.100 RESID 8 (N): C 173.960 173.960 174.627 -0.667 RESID 8 (N): CA 51.813 51.813 52.425 -0.612 RESID 8 (N): CB 37.862 37.862 40.605 -2.743 RESID 8 (N): H 8.762 8.762 8.650 0.112 RESID 9 (L): N 121.294 121.294 118.285 3.009 RESID 9 (L): HA 4.633 4.633 4.704 -0.071 RESID 9 (L): C 176.821 176.821 176.958 -0.137 RESID 9 (L): CA 53.418 53.418 55.558 -2.140 RESID 9 (L): CB 41.422 41.422 43.454 -2.032 RESID 9 (L): H 7.409 7.409 8.291 -0.882 RESID 10 (K): N 120.567 120.567 118.847 1.720 RESID 10 (K): HA 3.936 3.936 4.436 -0.500 RESID 10 (K): C 179.217 179.217 176.157 3.060 RESID 10 (K): CA 59.712 59.712 56.223 3.489 RESID 10 (K): CB 31.806 31.806 33.412 -1.606 RESID 10 (K): H 8.935 8.935 8.243 0.692 RESID 11 (Q): N 112.875 112.875 118.976 -6.101 RESID 11 (Q): HA 4.311 4.311 3.920 0.391 RESID 11 (Q): C 174.891 174.891 174.675 0.216 RESID 11 (Q): CA 55.966 55.966 58.013 -2.047 RESID 11 (Q): CB 29.158 29.158 28.098 1.060 RESID 11 (Q): H 8.296 8.296 8.602 -0.306 RESID 12 (A): N 119.661 119.661 124.624 -4.963 RESID 12 (A): HA 4.325 4.325 4.267 0.058 RESID 12 (A): C 173.760 173.760 176.874 -3.114 RESID 12 (A): CA 52.509 52.509 52.152 0.357 RESID 12 (A): CB 21.412 21.412 18.478 2.934 RESID 12 (A): H 6.849 6.849 8.023 -1.174 RESID 13 (K): N 119.342 119.342 123.800 -4.458 RESID 13 (K): HA 5.271 5.271 4.885 0.386 RESID 13 (K): C 175.801 175.801 176.037 -0.236 RESID 13 (K): CA 55.135 55.135 55.284 -0.149 RESID 13 (K): CB 33.692 33.692 33.641 0.051 RESID 13 (K): H 8.050 8.050 7.812 0.238 RESID 14 (E): N 123.266 123.266 120.232 3.034 RESID 14 (E): HA 4.739 4.739 4.516 0.223 RESID 14 (E): C 173.316 173.316 175.318 -2.002 RESID 14 (E): CA 54.842 54.842 55.046 -0.204 RESID 14 (E): CB 34.360 34.360 32.721 1.639 RESID 14 (E): H 8.327 8.327 8.924 -0.597 RESID 15 (E): N 119.898 119.898 119.559 0.339 RESID 15 (E): HA 5.509 5.509 5.436 0.073 RESID 15 (E): C 174.270 174.270 174.996 -0.726 RESID 15 (E): CA 54.655 54.655 54.596 0.059 RESID 15 (E): CB 34.031 34.031 34.178 -0.147 RESID 15 (E): H 8.386 8.386 8.507 -0.121 RESID 16 (A): N 125.415 125.415 125.504 -0.089 RESID 16 (A): HA 4.874 4.874 4.734 0.140 RESID 16 (A): C 174.403 174.403 174.538 -0.135 RESID 16 (A): CA 51.364 51.364 52.244 -0.880 RESID 16 (A): CB 22.496 22.496 21.650 0.846 RESID 16 (A): H 8.911 8.911 8.295 0.616 RESID 17 (I): N 117.476 117.476 118.671 -1.195 RESID 17 (I): HA 5.468 5.468 5.161 0.307 RESID 17 (I): C 175.712 175.712 174.885 0.827 RESID 17 (I): CA 59.873 59.873 59.982 -0.109 RESID 17 (I): CB 42.163 42.163 39.894 2.269 RESID 17 (I): H 8.329 8.329 8.346 -0.017 RESID 18 (K): N 125.884 125.884 127.747 -1.863 RESID 18 (K): HA 4.420 4.420 4.712 -0.291 RESID 18 (K): C 172.873 172.873 174.861 -1.988 RESID 18 (K): CA 55.119 55.119 55.444 -0.325 RESID 18 (K): CB 37.230 37.230 35.878 1.352 RESID 18 (K): H 9.050 9.050 9.308 -0.258 RESID 19 (E): N 128.105 128.105 126.256 1.849 RESID 19 (E): HA 4.973 4.973 5.000 -0.027 RESID 19 (E): C 175.135 175.135 175.807 -0.672 RESID 19 (E): CA 55.400 55.400 56.089 -0.689 RESID 19 (E): CB 29.316 29.316 30.107 -0.791 RESID 19 (E): H 8.241 8.241 8.667 -0.426 RESID 20 (L): N 127.206 127.206 125.877 1.329 RESID 20 (L): HA 4.215 4.215 4.624 -0.409 RESID 20 (L): C 177.531 177.531 176.493 1.038 RESID 20 (L): CA 53.206 53.206 53.918 -0.712 RESID 20 (L): CB 45.684 45.684 44.467 1.217 RESID 20 (L): H 8.563 8.563 8.254 0.309 RESID 21 (V): N 116.204 116.204 115.436 0.768 RESID 21 (V): HA 4.014 4.014 4.186 -0.172 RESID 21 (V): C 175.002 175.002 174.923 0.079 RESID 21 (V): CA 65.334 65.334 62.587 2.747 RESID 21 (V): CB 31.927 31.927 32.208 -0.281 RESID 21 (V): H 8.094 8.094 8.446 -0.352 RESID 22 (D): N 114.375 114.375 119.593 -5.218 RESID 22 (D): HA 4.838 4.838 4.635 0.203 RESID 22 (D): C 174.536 174.536 175.473 -0.937 RESID 22 (D): CA 53.147 53.147 53.959 -0.812 RESID 22 (D): CB 42.692 42.692 43.399 -0.707 RESID 22 (D): H 6.862 6.862 7.549 -0.687 RESID 23 (A): N 121.084 121.084 124.871 -3.787 RESID 23 (A): HA 3.000 3.000 4.473 -1.473 RESID 23 (A): C 180.082 180.082 178.541 1.541 RESID 23 (A): CA 54.843 54.843 53.856 0.987 RESID 23 (A): CB 17.620 17.620 19.270 -1.650 RESID 23 (A): H 8.389 8.389 8.568 -0.179 RESID 24 (G): N 108.035 108.035 107.377 0.658 RESID 24 (G): C 176.910 176.910 175.756 1.154 RESID 24 (G): CA 47.033 47.033 46.889 0.144 RESID 24 (G): H 8.391 8.391 8.297 0.094 RESID 25 (T): N 120.237 120.237 116.683 3.554 RESID 25 (T): HA 4.000 4.000 3.944 0.056 RESID 25 (T): C 176.555 176.555 176.423 0.132 RESID 25 (T): CA 66.900 66.900 65.830 1.070 RESID 25 (T): CB 68.095 68.095 68.178 -0.083 RESID 25 (T): H 8.071 8.071 7.864 0.207 RESID 26 (A): N 124.685 124.685 122.937 1.748 RESID 26 (A): HA 3.461 3.461 3.941 -0.480 RESID 26 (A): C 175.734 175.734 178.785 -3.051 RESID 26 (A): CA 52.843 52.843 54.517 -1.674 RESID 26 (A): CB 17.402 17.402 18.091 -0.689 RESID 26 (A): H 7.444 7.444 7.572 -0.128 RESID 27 (E): N 119.278 119.278 117.457 1.821 RESID 27 (E): HA 2.797 2.797 3.975 -1.178 RESID 27 (E): C 177.131 177.131 178.625 -1.494 RESID 27 (E): CA 60.137 60.137 58.425 1.712 RESID 27 (E): CB 29.227 29.227 29.142 0.085 RESID 27 (E): H 8.121 8.121 7.361 0.760 RESID 28 (K): N 115.377 115.377 120.766 -5.389 RESID 28 (K): HA 3.640 3.640 4.047 -0.407 RESID 28 (K): C 178.640 178.640 178.715 -0.075 RESID 28 (K): CA 59.851 59.851 59.273 0.578 RESID 28 (K): CB 32.406 32.406 32.433 -0.027 RESID 28 (K): H 6.847 6.847 8.373 -1.526 RESID 29 (Y): N 119.713 119.713 120.639 -0.926 RESID 29 (Y): HA 4.109 4.109 4.168 -0.059 RESID 29 (Y): C 177.619 177.619 178.171 -0.552 RESID 29 (Y): CA 61.273 61.273 61.975 -0.702 RESID 29 (Y): CB 37.974 37.974 38.439 -0.465 RESID 29 (Y): H 7.358 7.358 7.802 -0.444 RESID 30 (F): N 117.565 117.565 117.550 0.015 RESID 30 (F): HA 4.507 4.507 4.342 0.165 RESID 30 (F): C 178.507 178.507 178.139 0.368 RESID 30 (F): CA 57.562 57.562 59.590 -2.028 RESID 30 (F): CB 37.623 37.623 38.545 -0.922 RESID 30 (F): H 8.601 8.601 8.044 0.557 RESID 31 (K): N 121.534 121.534 120.597 0.937 RESID 31 (K): HA 4.018 4.018 4.168 -0.150 RESID 31 (K): C 178.751 178.751 179.131 -0.380 RESID 31 (K): CA 59.959 59.959 59.332 0.627 RESID 31 (K): CB 31.704 31.704 32.399 -0.695 RESID 31 (K): H 8.310 8.310 7.862 0.448 RESID 32 (L): N 118.368 118.368 121.445 -3.077 RESID 32 (L): HA 4.126 4.126 3.950 0.176 RESID 32 (L): C 180.636 180.636 178.714 1.922 RESID 32 (L): CA 58.090 58.090 58.232 -0.142 RESID 32 (L): CB 41.297 41.297 41.920 -0.623 RESID 32 (L): H 6.890 6.890 8.065 -1.175 RESID 33 (I): N 118.866 118.866 119.089 -0.223 RESID 33 (I): HA 3.697 3.697 3.596 0.101 RESID 33 (I): C 178.485 178.485 177.329 1.156 RESID 33 (I): CA 63.884 63.884 63.492 0.392 RESID 33 (I): CB 37.514 37.514 37.644 -0.130 RESID 33 (I): H 6.985 6.985 7.658 -0.673 RESID 34 (A): N 121.160 121.160 121.427 -0.267 RESID 34 (A): HA 3.939 3.939 3.919 0.020 RESID 34 (A): C 179.372 179.372 179.570 -0.198 RESID 34 (A): CA 55.233 55.233 55.149 0.084 RESID 34 (A): CB 18.674 18.674 18.141 0.533 RESID 34 (A): H 8.312 8.312 7.862 0.450 RESID 35 (N): N 116.166 116.166 116.066 0.100 RESID 35 (N): HA 4.586 4.586 4.590 -0.004 RESID 35 (N): C 173.871 173.871 176.463 -2.592 RESID 35 (N): CA 55.695 55.695 56.228 -0.533 RESID 35 (N): CB 38.131 38.131 38.741 -0.610 RESID 35 (N): H 8.222 8.222 8.098 0.124 RESID 36 (A): N 121.269 121.269 120.649 0.620 RESID 36 (A): HA 4.280 4.280 4.370 -0.090 RESID 36 (A): C 178.507 178.507 178.455 0.052 RESID 36 (A): CA 54.083 54.083 53.455 0.628 RESID 36 (A): CB 18.911 18.911 19.086 -0.175 RESID 36 (A): H 7.397 7.397 7.451 -0.054 RESID 37 (K): N 116.114 116.114 119.056 -2.942 RESID 37 (K): HA 4.306 4.306 4.202 0.104 RESID 37 (K): C 175.401 175.401 177.426 -2.025 RESID 37 (K): CA 56.263 56.263 57.722 -1.459 RESID 37 (K): CB 33.931 33.931 33.313 0.618 RESID 37 (K): H 7.371 7.371 8.169 -0.798 RESID 38 (T): N 113.187 113.187 111.209 1.978 RESID 38 (T): HA 4.300 4.300 4.551 -0.251 RESID 38 (T): C 173.139 173.139 172.928 0.211 RESID 38 (T): CA 61.530 61.530 61.314 0.216 RESID 38 (T): CB 69.468 69.468 70.799 -1.331 RESID 38 (T): H 7.812 7.812 7.890 -0.078 RESID 39 (V): N 122.490 122.490 118.505 3.985 RESID 39 (V): HA 4.252 4.252 4.704 -0.452 RESID 39 (V): C 174.869 174.869 174.534 0.335 RESID 39 (V): CA 62.510 62.510 62.576 -0.066 RESID 39 (V): CB 32.661 32.661 32.970 -0.309 RESID 39 (V): H 8.091 8.091 8.239 -0.148 RESID 40 (E): N 124.998 124.998 124.429 0.569 RESID 40 (E): HA 4.544 4.544 4.431 0.113 RESID 40 (E): C 174.913 174.913 176.640 -1.727 RESID 40 (E): CA 55.397 55.397 56.929 -1.532 RESID 40 (E): CB 30.497 30.497 31.274 -0.777 RESID 40 (E): H 8.479 8.479 9.084 -0.605 RESID 41 (G): N 107.295 107.295 109.222 -1.927 RESID 41 (G): C 174.558 174.558 174.105 0.453 RESID 41 (G): CA 45.301 45.301 44.853 0.448 RESID 41 (G): H 7.868 7.868 7.973 -0.105 RESID 42 (V): N 120.789 120.789 120.839 -0.050 RESID 42 (V): HA 4.384 4.384 4.534 -0.150 RESID 42 (V): C 176.399 176.399 174.367 2.032 RESID 42 (V): CA 62.467 62.467 60.649 1.818 RESID 42 (V): CB 33.393 33.393 34.653 -1.260 RESID 42 (V): H 8.087 8.087 7.943 0.144 RESID 43 (W): N 130.892 130.892 127.761 3.131 RESID 43 (W): HA 5.248 5.248 5.062 0.186 RESID 43 (W): C 176.821 176.821 175.840 0.981 RESID 43 (W): CA 58.026 58.026 56.125 1.901 RESID 43 (W): CB 29.775 29.775 30.385 -0.610 RESID 43 (W): H 9.224 9.224 8.544 0.680 RESID 44 (T): N 114.739 114.739 120.672 -5.933 RESID 44 (T): HA 4.802 4.802 4.708 0.094 RESID 44 (T): C 171.963 171.963 172.614 -0.651 RESID 44 (T): CA 60.996 60.996 61.583 -0.587 RESID 44 (T): CB 72.649 72.649 70.852 1.797 RESID 44 (T): H 9.093 9.093 8.831 0.262 RESID 45 (Y): N 121.068 121.068 121.980 -0.912 RESID 45 (Y): HA 5.004 5.004 4.970 0.034 RESID 45 (Y): C 173.472 173.472 173.922 -0.450 RESID 45 (Y): CA 57.084 57.084 57.341 -0.257 RESID 45 (Y): CB 41.234 41.234 42.347 -1.113 RESID 45 (Y): H 8.474 8.474 8.510 -0.036 RESID 46 (K): N 128.497 128.497 126.503 1.994 RESID 46 (K): HA 4.333 4.333 4.357 -0.024 RESID 46 (K): C 174.847 174.847 174.729 0.118 RESID 46 (K): CA 53.972 53.972 54.533 -0.561 RESID 46 (K): CB 33.847 33.847 32.631 1.216 RESID 46 (K): H 7.144 7.144 8.298 -1.154 RESID 47 (D): N 126.400 126.400 126.416 -0.016 RESID 47 (D): HA 4.004 4.004 4.617 -0.613 RESID 47 (D): C 179.191 179.191 175.774 3.417 RESID 47 (D): CA 57.428 57.428 54.336 3.092 RESID 47 (D): CB 42.288 42.288 40.146 2.142 RESID 47 (D): H 8.513 8.513 8.720 -0.207 RESID 48 (E): N 118.126 118.126 122.208 -4.082 RESID 48 (E): HA 4.073 4.073 4.214 -0.141 RESID 48 (E): C 176.976 176.976 175.996 0.980 RESID 48 (E): CA 60.040 60.040 56.756 3.284 RESID 48 (E): CB 28.657 28.657 30.044 -1.387 RESID 48 (E): H 9.618 9.618 8.225 1.393 RESID 49 (I): N 105.335 105.335 121.745 -16.410 RESID 49 (I): HA 4.619 4.619 4.270 0.349 RESID 49 (I): C 175.290 175.290 174.053 1.237 RESID 49 (I): CA 60.389 60.389 61.144 -0.755 RESID 49 (I): CB 38.341 38.341 39.120 -0.779 RESID 49 (I): H 6.187 6.187 7.560 -1.373 RESID 50 (K): N 124.144 124.144 119.044 5.100 RESID 50 (K): HA 4.173 4.173 3.625 0.548 RESID 50 (K): C 174.159 174.159 173.889 0.270 RESID 50 (K): CA 55.916 55.916 56.841 -0.925 RESID 50 (K): CB 29.349 29.349 29.192 0.157 RESID 50 (K): H 7.659 7.659 7.563 0.096 RESID 51 (T): N 109.166 109.166 116.954 -7.788 RESID 51 (T): HA 5.650 5.650 5.117 0.533 RESID 51 (T): C 173.405 173.405 173.065 0.340 RESID 51 (T): CA 62.262 62.262 61.802 0.460 RESID 51 (T): CB 73.271 73.271 70.787 2.484 RESID 51 (T): H 6.843 6.843 7.135 -0.292 RESID 52 (F): N 130.917 130.917 128.475 2.442 RESID 52 (F): HA 5.559 5.559 5.094 0.465 RESID 52 (F): C 173.627 173.627 175.030 -1.403 RESID 52 (F): CA 57.270 57.270 57.168 0.102 RESID 52 (F): CB 42.155 42.155 41.473 0.682 RESID 52 (F): H 10.025 10.025 8.910 1.115 RESID 53 (T): N 117.627 117.627 116.649 0.978 RESID 53 (T): HA 5.217 5.217 4.803 0.414 RESID 53 (T): C 171.586 171.586 173.007 -1.421 RESID 53 (T): CA 61.724 61.724 60.887 0.837 RESID 53 (T): CB 70.567 70.567 71.961 -1.394 RESID 53 (T): H 8.927 8.927 9.367 -0.440 RESID 54 (V): N 124.587 124.587 124.389 0.198 RESID 54 (V): HA 4.427 4.427 3.953 0.474 RESID 54 (V): C 172.873 172.873 175.446 -2.573 RESID 54 (V): CA 59.619 59.619 60.474 -0.855 RESID 54 (V): CB 32.662 32.662 31.269 1.393 RESID 54 (V): H 8.302 8.302 8.087 0.215 RESID 55 (T): N 124.116 124.116 123.834 0.282 RESID 55 (T): HA 4.769 4.769 4.804 -0.035 RESID 55 (T): C 173.294 173.294 174.200 -0.906 RESID 55 (T): CA 61.698 61.698 61.965 -0.267 RESID 55 (T): CB 71.382 71.382 70.100 1.282 RESID 55 (T): H 8.229 8.229 8.123 0.106 N HA C CA CB H RESID 3 (Y): -1.610 0.208 -1.002 0.328 1.799 -0.458 RESID 4 (K): -5.123 -0.200 -2.286 0.386 -0.714 0.192 RESID 5 (L): 4.367 -0.454 -0.464 -0.735 -1.876 0.524 RESID 6 (I): 3.307 -0.614 -0.757 0.763 -1.059 0.494 RESID 7 (L): -2.185 -0.337 -1.402 -0.225 -1.781 0.779 RESID 8 (N): 4.002 0.100 -0.667 -0.612 -2.743 0.112 RESID 9 (L): 3.009 -0.071 -0.137 -2.140 -2.032 -0.882 RESID 10 (K): 1.720 -0.500 3.060 3.489 -1.606 0.692 RESID 11 (Q): -6.101 0.391 0.216 -2.047 1.060 -0.306 RESID 12 (A): -4.963 0.058 -3.114 0.357 2.934 -1.174 RESID 13 (K): -4.458 0.386 -0.236 -0.149 0.051 0.238 RESID 14 (E): 3.034 0.223 -2.002 -0.204 1.639 -0.597 RESID 15 (E): 0.339 0.073 -0.726 0.059 -0.147 -0.121 RESID 16 (A): -0.089 0.140 -0.135 -0.880 0.846 0.616 RESID 17 (I): -1.195 0.307 0.827 -0.109 2.269 -0.017 RESID 18 (K): -1.863 -0.291 -1.988 -0.325 1.352 -0.258 RESID 19 (E): 1.849 -0.027 -0.672 -0.689 -0.791 -0.426 RESID 20 (L): 1.329 -0.409 1.038 -0.712 1.217 0.309 RESID 21 (V): 0.768 -0.172 0.079 2.747 -0.281 -0.352 RESID 22 (D): -5.218 0.203 -0.937 -0.812 -0.707 -0.687 RESID 23 (A): -3.787 -1.473 1.541 0.987 -1.650 -0.179 RESID 24 (G): 0.658 ----- 1.154 0.144 ----- 0.094 RESID 25 (T): 3.554 0.056 0.132 1.070 -0.083 0.207 RESID 26 (A): 1.748 -0.480 -3.051 -1.674 -0.689 -0.128 RESID 27 (E): 1.821 -1.178 -1.494 1.712 0.085 0.760 RESID 28 (K): -5.389 -0.407 -0.075 0.578 -0.027 -1.526 RESID 29 (Y): -0.926 -0.059 -0.552 -0.702 -0.465 -0.444 RESID 30 (F): 0.015 0.165 0.368 -2.028 -0.922 0.557 RESID 31 (K): 0.937 -0.150 -0.380 0.627 -0.695 0.448 RESID 32 (L): -3.077 0.176 1.922 -0.142 -0.623 -1.175 RESID 33 (I): -0.223 0.101 1.156 0.392 -0.130 -0.673 RESID 34 (A): -0.267 0.020 -0.198 0.084 0.533 0.450 RESID 35 (N): 0.100 -0.004 -2.592 -0.533 -0.610 0.124 RESID 36 (A): 0.620 -0.090 0.052 0.628 -0.175 -0.054 RESID 37 (K): -2.942 0.104 -2.025 -1.459 0.618 -0.798 RESID 38 (T): 1.978 -0.251 0.211 0.216 -1.331 -0.078 RESID 39 (V): 3.985 -0.452 0.335 -0.066 -0.309 -0.148 RESID 40 (E): 0.569 0.113 -1.727 -1.532 -0.777 -0.605 RESID 41 (G): -1.927 ----- 0.453 0.448 ----- -0.105 RESID 42 (V): -0.050 -0.150 2.032 1.818 -1.260 0.144 RESID 43 (W): 3.131 0.186 0.981 1.901 -0.610 0.680 RESID 44 (T): -5.933 0.094 -0.651 -0.587 1.797 0.262 RESID 45 (Y): -0.912 0.034 -0.450 -0.257 -1.113 -0.036 RESID 46 (K): 1.994 -0.024 0.118 -0.561 1.216 -1.154 RESID 47 (D): -0.016 -0.613 3.417 3.092 2.142 -0.207 RESID 48 (E): -4.082 -0.141 0.980 3.284 -1.387 1.393 RESID 49 (I): -16.410 0.349 1.237 -0.755 -0.779 -1.373 RESID 50 (K): 5.100 0.548 0.270 -0.925 0.157 0.096 RESID 51 (T): -7.788 0.533 0.340 0.460 2.484 -0.292 RESID 52 (F): 2.442 0.465 -1.403 0.102 0.682 1.115 RESID 53 (T): 0.978 0.414 -1.421 0.837 -1.394 -0.440 RESID 54 (V): 0.198 0.474 -2.573 -0.855 1.393 0.215 RESID 55 (T): 0.282 -0.035 -0.906 -0.267 1.282 0.106 DATA CS_STAT_INFO N RMS: 3.748 ppm Count: 54 Average Difference: 0.582 +/- 3.737 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 52 Average Difference: 0.053 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 1.415 ppm Count: 54 Average Difference: 0.283 +/- 1.400 ppm DATA CS_STAT_INFO CA RMS: 1.245 ppm Count: 54 Average Difference: -0.100 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.276 ppm Count: 52 Average Difference: 0.070 +/- 1.287 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 54 Average Difference: 0.070 +/- 0.612 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 117.878 6.022 RESID 2 (T): HA 4.311 4.311 4.551 -0.240 RESID 2 (T): C 172.130 172.130 173.484 -1.354 RESID 2 (T): CA 63.855 63.855 61.230 2.625 RESID 2 (T): CB 68.688 68.688 69.452 -0.764 RESID 2 (T): H 8.670 8.670 8.382 0.288 RESID 3 (Y): N 127.206 127.206 128.390 -1.184 RESID 3 (Y): HA 5.361 5.361 5.058 0.303 RESID 3 (Y): C 173.427 173.427 175.334 -1.907 RESID 3 (Y): CA 57.953 57.953 57.795 0.158 RESID 3 (Y): CB 43.108 43.108 42.490 0.618 RESID 3 (Y): H 8.657 8.657 9.158 -0.501 RESID 4 (K): N 120.377 120.377 120.098 0.279 RESID 4 (K): HA 5.401 5.401 5.341 0.060 RESID 4 (K): C 172.296 172.296 174.214 -1.918 RESID 4 (K): CA 54.660 54.660 54.769 -0.109 RESID 4 (K): CB 35.950 35.950 37.290 -1.340 RESID 4 (K): H 8.599 8.599 8.246 0.353 RESID 5 (L): N 126.484 126.484 121.225 5.259 RESID 5 (L): HA 5.023 5.023 5.433 -0.410 RESID 5 (L): C 174.359 174.359 175.005 -0.646 RESID 5 (L): CA 52.537 52.537 53.684 -1.147 RESID 5 (L): CB 44.162 44.162 46.835 -2.673 RESID 5 (L): H 8.781 8.781 8.587 0.194 RESID 6 (I): N 126.235 126.235 122.202 4.033 RESID 6 (I): HA 4.368 4.368 5.054 -0.686 RESID 6 (I): C 173.982 173.982 174.828 -0.846 RESID 6 (I): CA 60.462 60.462 59.960 0.502 RESID 6 (I): CB 38.716 38.716 39.054 -0.338 RESID 6 (I): H 8.895 8.895 8.457 0.438 RESID 7 (L): N 125.986 125.986 128.077 -2.091 RESID 7 (L): HA 4.397 4.397 4.727 -0.330 RESID 7 (L): C 173.915 173.915 175.405 -1.490 RESID 7 (L): CA 53.629 53.629 53.950 -0.321 RESID 7 (L): CB 41.312 41.312 43.188 -1.876 RESID 7 (L): H 8.627 8.627 8.743 -0.116 RESID 8 (N): N 125.244 125.244 120.993 4.251 RESID 8 (N): HA 5.070 5.070 4.958 0.112 RESID 8 (N): C 173.960 173.960 173.444 0.516 RESID 8 (N): CA 51.813 51.813 52.792 -0.979 RESID 8 (N): CB 37.862 37.862 40.287 -2.425 RESID 8 (N): H 8.762 8.762 8.918 -0.156 RESID 9 (L): N 121.294 121.294 125.503 -4.209 RESID 9 (L): HA 4.633 4.633 4.451 0.182 RESID 9 (L): C 176.821 176.821 176.804 0.017 RESID 9 (L): CA 53.418 53.418 55.819 -2.401 RESID 9 (L): CB 41.422 41.422 43.667 -2.245 RESID 9 (L): H 7.409 7.409 8.732 -1.323 RESID 10 (K): N 120.567 120.567 119.672 0.895 RESID 10 (K): HA 3.936 3.936 4.273 -0.337 RESID 10 (K): C 179.217 179.217 176.958 2.259 RESID 10 (K): CA 59.712 59.712 55.886 3.826 RESID 10 (K): CB 31.806 31.806 33.383 -1.577 RESID 10 (K): H 8.935 8.935 7.919 1.016 RESID 11 (Q): N 112.875 112.875 117.765 -4.890 RESID 11 (Q): HA 4.311 4.311 4.031 0.280 RESID 11 (Q): C 174.891 174.891 176.105 -1.214 RESID 11 (Q): CA 55.966 55.966 57.669 -1.704 RESID 11 (Q): CB 29.158 29.158 28.570 0.588 RESID 11 (Q): H 8.296 8.296 8.489 -0.193 RESID 12 (A): N 119.661 119.661 118.287 1.374 RESID 12 (A): HA 4.325 4.325 4.492 -0.167 RESID 12 (A): C 173.760 173.760 175.224 -1.464 RESID 12 (A): CA 52.509 52.509 50.986 1.523 RESID 12 (A): CB 21.412 21.412 21.688 -0.276 RESID 12 (A): H 6.849 6.849 7.521 -0.672 RESID 13 (K): N 119.342 119.342 118.962 0.380 RESID 13 (K): HA 5.271 5.271 4.779 0.492 RESID 13 (K): C 175.801 175.801 175.991 -0.190 RESID 13 (K): CA 55.135 55.135 55.537 -0.402 RESID 13 (K): CB 33.692 33.692 33.334 0.358 RESID 13 (K): H 8.050 8.050 8.191 -0.141 RESID 14 (E): N 123.266 123.266 120.613 2.653 RESID 14 (E): HA 4.739 4.739 4.556 0.183 RESID 14 (E): C 173.316 173.316 175.144 -1.828 RESID 14 (E): CA 54.842 54.842 55.707 -0.865 RESID 14 (E): CB 34.360 34.360 32.569 1.791 RESID 14 (E): H 8.327 8.327 8.959 -0.632 RESID 15 (E): N 119.898 119.898 123.506 -3.608 RESID 15 (E): HA 5.509 5.509 5.538 -0.029 RESID 15 (E): C 174.270 174.270 175.439 -1.169 RESID 15 (E): CA 54.655 54.655 54.938 -0.283 RESID 15 (E): CB 34.031 34.031 32.377 1.654 RESID 15 (E): H 8.386 8.386 8.715 -0.329 RESID 16 (A): N 125.415 125.415 126.620 -1.205 RESID 16 (A): HA 4.874 4.874 4.729 0.145 RESID 16 (A): C 174.403 174.403 175.070 -0.667 RESID 16 (A): CA 51.364 51.364 51.986 -0.622 RESID 16 (A): CB 22.496 22.496 21.904 0.592 RESID 16 (A): H 8.911 8.911 8.219 0.692 RESID 17 (I): N 117.476 117.476 119.670 -2.194 RESID 17 (I): HA 5.468 5.468 5.153 0.315 RESID 17 (I): C 175.712 175.712 175.343 0.369 RESID 17 (I): CA 59.873 59.873 60.413 -0.540 RESID 17 (I): CB 42.163 42.163 41.284 0.879 RESID 17 (I): H 8.329 8.329 8.458 -0.129 RESID 18 (K): N 125.884 125.884 127.487 -1.603 RESID 18 (K): HA 4.420 4.420 4.699 -0.279 RESID 18 (K): C 172.873 172.873 174.967 -2.094 RESID 18 (K): CA 55.119 55.119 55.180 -0.061 RESID 18 (K): CB 37.230 37.230 35.578 1.652 RESID 18 (K): H 9.050 9.050 8.926 0.124 RESID 19 (E): N 128.105 128.105 126.636 1.469 RESID 19 (E): HA 4.973 4.973 5.154 -0.181 RESID 19 (E): C 175.135 175.135 175.956 -0.821 RESID 19 (E): CA 55.400 55.400 56.321 -0.921 RESID 19 (E): CB 29.316 29.316 29.859 -0.543 RESID 19 (E): H 8.241 8.241 8.754 -0.513 RESID 20 (L): N 127.206 127.206 125.846 1.360 RESID 20 (L): HA 4.215 4.215 4.567 -0.352 RESID 20 (L): C 177.531 177.531 177.622 -0.091 RESID 20 (L): CA 53.206 53.206 54.348 -1.142 RESID 20 (L): CB 45.684 45.684 43.462 2.222 RESID 20 (L): H 8.563 8.563 8.043 0.520 RESID 21 (V): N 116.204 116.204 118.986 -2.782 RESID 21 (V): HA 4.014 4.014 3.798 0.216 RESID 21 (V): C 175.002 175.002 176.083 -1.081 RESID 21 (V): CA 65.334 65.334 65.164 0.170 RESID 21 (V): CB 31.927 31.927 31.968 -0.041 RESID 21 (V): H 8.094 8.094 8.369 -0.275 RESID 22 (D): N 114.375 114.375 115.026 -0.651 RESID 22 (D): HA 4.838 4.838 4.908 -0.070 RESID 22 (D): C 174.536 174.536 175.215 -0.679 RESID 22 (D): CA 53.147 53.147 54.903 -1.756 RESID 22 (D): CB 42.692 42.692 41.472 1.220 RESID 22 (D): H 6.862 6.862 8.207 -1.345 RESID 23 (A): N 121.084 121.084 119.887 1.197 RESID 23 (A): HA 3.000 3.000 4.644 -1.644 RESID 23 (A): C 180.082 180.082 177.574 2.508 RESID 23 (A): CA 54.843 54.843 52.758 2.085 RESID 23 (A): CB 17.620 17.620 19.920 -2.300 RESID 23 (A): H 8.389 8.389 8.191 0.198 RESID 24 (G): N 108.035 108.035 108.979 -0.944 RESID 24 (G): C 176.910 176.910 175.258 1.652 RESID 24 (G): CA 47.033 47.033 46.836 0.197 RESID 24 (G): H 8.391 8.391 8.257 0.134 RESID 25 (T): N 120.237 120.237 117.425 2.812 RESID 25 (T): HA 4.000 4.000 4.001 -0.001 RESID 25 (T): C 176.555 176.555 176.748 -0.193 RESID 25 (T): CA 66.900 66.900 66.388 0.512 RESID 25 (T): CB 68.095 68.095 68.334 -0.239 RESID 25 (T): H 8.071 8.071 8.176 -0.105 RESID 26 (A): N 124.685 124.685 122.848 1.837 RESID 26 (A): HA 3.461 3.461 4.245 -0.784 RESID 26 (A): C 175.734 175.734 179.451 -3.717 RESID 26 (A): CA 52.843 52.843 54.595 -1.752 RESID 26 (A): CB 17.402 17.402 17.856 -0.454 RESID 26 (A): H 7.444 7.444 8.192 -0.748 RESID 27 (E): N 119.278 119.278 119.160 0.118 RESID 27 (E): HA 2.797 2.797 4.262 -1.465 RESID 27 (E): C 177.131 177.131 179.039 -1.908 RESID 27 (E): CA 60.137 60.137 59.771 0.366 RESID 27 (E): CB 29.227 29.227 29.489 -0.262 RESID 27 (E): H 8.121 8.121 7.671 0.450 RESID 28 (K): N 115.377 115.377 119.009 -3.632 RESID 28 (K): HA 3.640 3.640 4.153 -0.513 RESID 28 (K): C 178.640 178.640 178.788 -0.148 RESID 28 (K): CA 59.851 59.851 59.103 0.748 RESID 28 (K): CB 32.406 32.406 32.528 -0.122 RESID 28 (K): H 6.847 6.847 8.010 -1.163 RESID 29 (Y): N 119.713 119.713 121.635 -1.922 RESID 29 (Y): HA 4.109 4.109 4.080 0.029 RESID 29 (Y): C 177.619 177.619 178.077 -0.458 RESID 29 (Y): CA 61.273 61.273 62.272 -0.999 RESID 29 (Y): CB 37.974 37.974 38.385 -0.411 RESID 29 (Y): H 7.358 7.358 8.070 -0.712 RESID 30 (F): N 117.565 117.565 117.427 0.138 RESID 30 (F): HA 4.507 4.507 4.274 0.233 RESID 30 (F): C 178.507 178.507 177.915 0.592 RESID 30 (F): CA 57.562 57.562 60.810 -3.248 RESID 30 (F): CB 37.623 37.623 38.951 -1.328 RESID 30 (F): H 8.601 8.601 8.507 0.094 RESID 31 (K): N 121.534 121.534 120.750 0.784 RESID 31 (K): HA 4.018 4.018 4.141 -0.123 RESID 31 (K): C 178.751 178.751 178.925 -0.174 RESID 31 (K): CA 59.959 59.959 59.416 0.543 RESID 31 (K): CB 31.704 31.704 32.334 -0.630 RESID 31 (K): H 8.310 8.310 7.486 0.824 RESID 32 (L): N 118.368 118.368 121.392 -3.024 RESID 32 (L): HA 4.126 4.126 4.232 -0.106 RESID 32 (L): C 180.636 180.636 179.454 1.182 RESID 32 (L): CA 58.090 58.090 58.396 -0.306 RESID 32 (L): CB 41.297 41.297 41.844 -0.547 RESID 32 (L): H 6.890 6.890 8.428 -1.538 RESID 33 (I): N 118.866 118.866 119.056 -0.190 RESID 33 (I): HA 3.697 3.697 3.532 0.165 RESID 33 (I): C 178.485 178.485 177.201 1.284 RESID 33 (I): CA 63.884 63.884 63.690 0.194 RESID 33 (I): CB 37.514 37.514 37.671 -0.157 RESID 33 (I): H 6.985 6.985 7.565 -0.580 RESID 34 (A): N 121.160 121.160 121.239 -0.079 RESID 34 (A): HA 3.939 3.939 3.937 0.002 RESID 34 (A): C 179.372 179.372 180.075 -0.703 RESID 34 (A): CA 55.233 55.233 55.188 0.045 RESID 34 (A): CB 18.674 18.674 18.444 0.230 RESID 34 (A): H 8.312 8.312 7.626 0.686 RESID 35 (N): N 116.166 116.166 114.941 1.225 RESID 35 (N): HA 4.586 4.586 4.544 0.042 RESID 35 (N): C 173.871 173.871 176.387 -2.516 RESID 35 (N): CA 55.695 55.695 55.310 0.384 RESID 35 (N): CB 38.131 38.131 38.518 -0.387 RESID 35 (N): H 8.222 8.222 8.117 0.105 RESID 36 (A): N 121.269 121.269 120.807 0.462 RESID 36 (A): HA 4.280 4.280 4.407 -0.127 RESID 36 (A): C 178.507 178.507 177.636 0.871 RESID 36 (A): CA 54.083 54.083 52.900 1.183 RESID 36 (A): CB 18.911 18.911 19.301 -0.390 RESID 36 (A): H 7.397 7.397 7.804 -0.407 RESID 37 (K): N 116.114 116.114 117.510 -1.396 RESID 37 (K): HA 4.306 4.306 4.636 -0.330 RESID 37 (K): C 175.401 175.401 176.382 -0.981 RESID 37 (K): CA 56.263 56.263 56.413 -0.151 RESID 37 (K): CB 33.931 33.931 35.091 -1.160 RESID 37 (K): H 7.371 7.371 7.832 -0.461 RESID 38 (T): N 113.187 113.187 113.383 -0.196 RESID 38 (T): HA 4.300 4.300 4.568 -0.268 RESID 38 (T): C 173.139 173.139 172.453 0.686 RESID 38 (T): CA 61.530 61.530 61.319 0.211 RESID 38 (T): CB 69.468 69.468 71.061 -1.593 RESID 38 (T): H 7.812 7.812 8.004 -0.192 RESID 39 (V): N 122.490 122.490 123.476 -0.986 RESID 39 (V): HA 4.252 4.252 4.216 0.036 RESID 39 (V): C 174.869 174.869 173.831 1.038 RESID 39 (V): CA 62.510 62.510 62.726 -0.216 RESID 39 (V): CB 32.661 32.661 32.835 -0.174 RESID 39 (V): H 8.091 8.091 8.403 -0.312 RESID 40 (E): N 124.998 124.998 127.692 -2.694 RESID 40 (E): HA 4.544 4.544 4.534 0.010 RESID 40 (E): C 174.913 174.913 175.142 -0.229 RESID 40 (E): CA 55.397 55.397 56.551 -1.154 RESID 40 (E): CB 30.497 30.497 30.981 -0.484 RESID 40 (E): H 8.479 8.479 8.967 -0.488 RESID 41 (G): N 107.295 107.295 107.722 -0.427 RESID 41 (G): C 174.558 174.558 173.114 1.444 RESID 41 (G): CA 45.301 45.301 45.266 0.035 RESID 41 (G): H 7.868 7.868 8.068 -0.200 RESID 42 (V): N 120.789 120.789 121.094 -0.305 RESID 42 (V): HA 4.384 4.384 4.621 -0.237 RESID 42 (V): C 176.399 176.399 174.287 2.112 RESID 42 (V): CA 62.467 62.467 60.416 2.051 RESID 42 (V): CB 33.393 33.393 34.826 -1.433 RESID 42 (V): H 8.087 8.087 7.759 0.328 RESID 43 (W): N 130.892 130.892 126.949 3.943 RESID 43 (W): HA 5.248 5.248 5.164 0.084 RESID 43 (W): C 176.821 176.821 176.313 0.508 RESID 43 (W): CA 58.026 58.026 56.408 1.618 RESID 43 (W): CB 29.775 29.775 31.146 -1.371 RESID 43 (W): H 9.224 9.224 8.514 0.710 RESID 44 (T): N 114.739 114.739 117.647 -2.908 RESID 44 (T): HA 4.802 4.802 4.840 -0.038 RESID 44 (T): C 171.963 171.963 172.466 -0.503 RESID 44 (T): CA 60.996 60.996 61.017 -0.021 RESID 44 (T): CB 72.649 72.649 71.759 0.890 RESID 44 (T): H 9.093 9.093 9.265 -0.172 RESID 45 (Y): N 121.068 121.068 123.877 -2.809 RESID 45 (Y): HA 5.004 5.004 4.983 0.021 RESID 45 (Y): C 173.472 173.472 174.006 -0.534 RESID 45 (Y): CA 57.084 57.084 57.252 -0.168 RESID 45 (Y): CB 41.234 41.234 40.965 0.269 RESID 45 (Y): H 8.474 8.474 8.660 -0.186 RESID 46 (K): N 128.497 128.497 127.703 0.794 RESID 46 (K): HA 4.333 4.333 4.531 -0.198 RESID 46 (K): C 174.847 174.847 175.641 -0.794 RESID 46 (K): CA 53.972 53.972 54.998 -1.026 RESID 46 (K): CB 33.847 33.847 34.264 -0.417 RESID 46 (K): H 7.144 7.144 7.939 -0.795 RESID 47 (D): N 126.400 126.400 122.897 3.503 RESID 47 (D): HA 4.004 4.004 4.516 -0.511 RESID 47 (D): C 179.191 179.191 176.561 2.630 RESID 47 (D): CA 57.428 57.428 54.643 2.785 RESID 47 (D): CB 42.288 42.288 40.493 1.795 RESID 47 (D): H 8.513 8.513 8.857 -0.344 RESID 48 (E): N 118.126 118.126 119.896 -1.770 RESID 48 (E): HA 4.073 4.073 4.137 -0.064 RESID 48 (E): C 176.976 176.976 176.842 0.134 RESID 48 (E): CA 60.040 60.040 58.413 1.627 RESID 48 (E): CB 28.657 28.657 29.999 -1.342 RESID 48 (E): H 9.618 9.618 8.331 1.287 RESID 49 (I): N 105.335 105.335 111.690 -6.355 RESID 49 (I): HA 4.619 4.619 4.263 0.356 RESID 49 (I): C 175.290 175.290 174.069 1.221 RESID 49 (I): CA 60.389 60.389 59.551 0.838 RESID 49 (I): CB 38.341 38.341 37.215 1.126 RESID 49 (I): H 6.187 6.187 7.504 -1.317 RESID 50 (K): N 124.144 124.144 119.060 5.084 RESID 50 (K): HA 4.173 4.173 3.559 0.614 RESID 50 (K): C 174.159 174.159 174.132 0.027 RESID 50 (K): CA 55.916 55.916 56.809 -0.892 RESID 50 (K): CB 29.349 29.349 29.653 -0.304 RESID 50 (K): H 7.659 7.659 8.062 -0.403 RESID 51 (T): N 109.166 109.166 115.714 -6.548 RESID 51 (T): HA 5.650 5.650 4.945 0.705 RESID 51 (T): C 173.405 173.405 172.154 1.251 RESID 51 (T): CA 62.262 62.262 60.920 1.342 RESID 51 (T): CB 73.271 73.271 70.811 2.461 RESID 51 (T): H 6.843 6.843 7.154 -0.311 RESID 52 (F): N 130.917 130.917 126.982 3.935 RESID 52 (F): HA 5.559 5.559 5.040 0.519 RESID 52 (F): C 173.627 173.627 174.567 -0.940 RESID 52 (F): CA 57.270 57.270 56.094 1.176 RESID 52 (F): CB 42.155 42.155 42.688 -0.533 RESID 52 (F): H 10.025 10.025 8.739 1.286 RESID 53 (T): N 117.627 117.627 114.498 3.129 RESID 53 (T): HA 5.217 5.217 4.695 0.522 RESID 53 (T): C 171.586 171.586 172.781 -1.195 RESID 53 (T): CA 61.724 61.724 60.937 0.787 RESID 53 (T): CB 70.567 70.567 71.397 -0.830 RESID 53 (T): H 8.927 8.927 9.483 -0.556 RESID 54 (V): N 124.587 124.587 126.193 -1.606 RESID 54 (V): HA 4.427 4.427 3.964 0.463 RESID 54 (V): C 172.873 172.873 175.224 -2.351 RESID 54 (V): CA 59.619 59.619 61.282 -1.663 RESID 54 (V): CB 32.662 32.662 32.130 0.532 RESID 54 (V): H 8.302 8.302 8.144 0.158 RESID 55 (T): N 124.116 124.116 124.551 -0.435 RESID 55 (T): HA 4.769 4.769 5.190 -0.421 RESID 55 (T): C 173.294 173.294 173.648 -0.354 RESID 55 (T): CA 61.698 61.698 60.710 0.988 RESID 55 (T): CB 71.382 71.382 70.842 0.540 RESID 55 (T): H 8.229 8.229 8.207 0.022 N HA C CA CB H RESID 3 (Y): -1.184 0.303 -1.907 0.158 0.618 -0.501 RESID 4 (K): 0.279 0.060 -1.918 -0.109 -1.340 0.353 RESID 5 (L): 5.259 -0.410 -0.646 -1.147 -2.673 0.194 RESID 6 (I): 4.033 -0.686 -0.846 0.502 -0.338 0.438 RESID 7 (L): -2.091 -0.330 -1.490 -0.321 -1.876 -0.116 RESID 8 (N): 4.251 0.112 0.516 -0.979 -2.425 -0.156 RESID 9 (L): -4.209 0.182 0.017 -2.401 -2.245 -1.323 RESID 10 (K): 0.895 -0.337 2.259 3.826 -1.577 1.016 RESID 11 (Q): -4.890 0.280 -1.214 -1.704 0.588 -0.193 RESID 12 (A): 1.374 -0.167 -1.464 1.523 -0.276 -0.672 RESID 13 (K): 0.380 0.492 -0.190 -0.402 0.358 -0.141 RESID 14 (E): 2.653 0.183 -1.828 -0.865 1.791 -0.632 RESID 15 (E): -3.608 -0.029 -1.169 -0.283 1.654 -0.329 RESID 16 (A): -1.205 0.145 -0.667 -0.622 0.592 0.692 RESID 17 (I): -2.194 0.315 0.369 -0.540 0.879 -0.129 RESID 18 (K): -1.603 -0.279 -2.094 -0.061 1.652 0.124 RESID 19 (E): 1.469 -0.181 -0.821 -0.921 -0.543 -0.513 RESID 20 (L): 1.360 -0.352 -0.091 -1.142 2.222 0.520 RESID 21 (V): -2.782 0.216 -1.081 0.170 -0.041 -0.275 RESID 22 (D): -0.651 -0.070 -0.679 -1.756 1.220 -1.345 RESID 23 (A): 1.197 -1.644 2.508 2.085 -2.300 0.198 RESID 24 (G): -0.944 ----- 1.652 0.197 ----- 0.134 RESID 25 (T): 2.812 -0.001 -0.193 0.512 -0.239 -0.105 RESID 26 (A): 1.837 -0.784 -3.717 -1.752 -0.454 -0.748 RESID 27 (E): 0.118 -1.465 -1.908 0.366 -0.262 0.450 RESID 28 (K): -3.632 -0.513 -0.148 0.748 -0.122 -1.163 RESID 29 (Y): -1.922 0.029 -0.458 -0.999 -0.411 -0.712 RESID 30 (F): 0.138 0.233 0.592 -3.248 -1.328 0.094 RESID 31 (K): 0.784 -0.123 -0.174 0.543 -0.630 0.824 RESID 32 (L): -3.024 -0.106 1.182 -0.306 -0.547 -1.538 RESID 33 (I): -0.190 0.165 1.284 0.194 -0.157 -0.580 RESID 34 (A): -0.079 0.002 -0.703 0.045 0.230 0.686 RESID 35 (N): 1.225 0.042 -2.516 0.384 -0.387 0.105 RESID 36 (A): 0.462 -0.127 0.871 1.183 -0.390 -0.407 RESID 37 (K): -1.396 -0.330 -0.981 -0.151 -1.160 -0.461 RESID 38 (T): -0.196 -0.268 0.686 0.211 -1.593 -0.192 RESID 39 (V): -0.986 0.036 1.038 -0.216 -0.174 -0.312 RESID 40 (E): -2.694 0.010 -0.229 -1.154 -0.484 -0.488 RESID 41 (G): -0.427 ----- 1.444 0.035 ----- -0.200 RESID 42 (V): -0.305 -0.237 2.112 2.051 -1.433 0.328 RESID 43 (W): 3.943 0.084 0.508 1.618 -1.371 0.710 RESID 44 (T): -2.908 -0.038 -0.503 -0.021 0.890 -0.172 RESID 45 (Y): -2.809 0.021 -0.534 -0.168 0.269 -0.186 RESID 46 (K): 0.794 -0.198 -0.794 -1.026 -0.417 -0.795 RESID 47 (D): 3.503 -0.511 2.630 2.785 1.795 -0.344 RESID 48 (E): -1.770 -0.064 0.134 1.627 -1.342 1.287 RESID 49 (I): -6.355 0.356 1.221 0.838 1.126 -1.317 RESID 50 (K): 5.084 0.614 0.027 -0.892 -0.304 -0.403 RESID 51 (T): -6.548 0.705 1.251 1.342 2.461 -0.311 RESID 52 (F): 3.935 0.519 -0.940 1.176 -0.533 1.286 RESID 53 (T): 3.129 0.522 -1.195 0.787 -0.830 -0.556 RESID 54 (V): -1.606 0.463 -2.351 -1.663 0.532 0.158 RESID 55 (T): -0.435 -0.421 -0.354 0.988 0.540 0.022 DATA CS_STAT_INFO N RMS: 2.813 ppm Count: 54 Average Difference: 0.106 +/- 2.837 ppm DATA CS_STAT_INFO HA RMS: 0.443 ppm Count: 52 Average Difference: 0.073 +/- 0.441 ppm DATA CS_STAT_INFO C RMS: 1.359 ppm Count: 54 Average Difference: 0.275 +/- 1.344 ppm DATA CS_STAT_INFO CA RMS: 1.311 ppm Count: 54 Average Difference: -0.068 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.207 ppm Count: 52 Average Difference: 0.222 +/- 1.198 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 54 Average Difference: 0.137 +/- 0.627 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 117.843 6.057 RESID 2 (T): HA 4.311 4.311 4.454 -0.143 RESID 2 (T): C 172.130 172.130 173.479 -1.349 RESID 2 (T): CA 63.855 63.855 63.138 0.717 RESID 2 (T): CB 68.688 68.688 68.931 -0.243 RESID 2 (T): H 8.670 8.670 8.172 0.498 RESID 3 (Y): N 127.206 127.206 128.437 -1.231 RESID 3 (Y): HA 5.361 5.361 5.184 0.177 RESID 3 (Y): C 173.427 173.427 174.575 -1.148 RESID 3 (Y): CA 57.953 57.953 57.890 0.063 RESID 3 (Y): CB 43.108 43.108 41.456 1.652 RESID 3 (Y): H 8.657 8.657 8.575 0.082 RESID 4 (K): N 120.377 120.377 124.726 -4.349 RESID 4 (K): HA 5.401 5.401 5.379 0.022 RESID 4 (K): C 172.296 172.296 174.419 -2.123 RESID 4 (K): CA 54.660 54.660 54.721 -0.061 RESID 4 (K): CB 35.950 35.950 36.657 -0.707 RESID 4 (K): H 8.599 8.599 8.380 0.219 RESID 5 (L): N 126.484 126.484 120.775 5.709 RESID 5 (L): HA 5.023 5.023 5.372 -0.349 RESID 5 (L): C 174.359 174.359 174.945 -0.586 RESID 5 (L): CA 52.537 52.537 53.411 -0.874 RESID 5 (L): CB 44.162 44.162 46.407 -2.245 RESID 5 (L): H 8.781 8.781 8.438 0.343 RESID 6 (I): N 126.235 126.235 122.716 3.519 RESID 6 (I): HA 4.368 4.368 4.752 -0.384 RESID 6 (I): C 173.982 173.982 174.361 -0.379 RESID 6 (I): CA 60.462 60.462 60.022 0.440 RESID 6 (I): CB 38.716 38.716 40.122 -1.406 RESID 6 (I): H 8.895 8.895 8.413 0.482 RESID 7 (L): N 125.986 125.986 128.346 -2.360 RESID 7 (L): HA 4.397 4.397 4.806 -0.409 RESID 7 (L): C 173.915 173.915 175.627 -1.712 RESID 7 (L): CA 53.629 53.629 53.742 -0.113 RESID 7 (L): CB 41.312 41.312 42.912 -1.600 RESID 7 (L): H 8.627 8.627 7.857 0.770 RESID 8 (N): N 125.244 125.244 122.635 2.609 RESID 8 (N): HA 5.070 5.070 4.955 0.115 RESID 8 (N): C 173.960 173.960 174.129 -0.169 RESID 8 (N): CA 51.813 51.813 52.532 -0.719 RESID 8 (N): CB 37.862 37.862 40.569 -2.707 RESID 8 (N): H 8.762 8.762 8.733 0.029 RESID 9 (L): N 121.294 121.294 121.760 -0.466 RESID 9 (L): HA 4.633 4.633 4.868 -0.235 RESID 9 (L): C 176.821 176.821 176.500 0.321 RESID 9 (L): CA 53.418 53.418 52.942 0.476 RESID 9 (L): CB 41.422 41.422 44.605 -3.183 RESID 9 (L): H 7.409 7.409 7.750 -0.342 RESID 10 (K): N 120.567 120.567 120.311 0.256 RESID 10 (K): HA 3.936 3.936 4.159 -0.223 RESID 10 (K): C 179.217 179.217 175.796 3.421 RESID 10 (K): CA 59.712 59.712 57.448 2.264 RESID 10 (K): CB 31.806 31.806 31.519 0.287 RESID 10 (K): H 8.935 8.935 8.443 0.492 RESID 11 (Q): N 112.875 112.875 119.473 -6.598 RESID 11 (Q): HA 4.311 4.311 4.279 0.032 RESID 11 (Q): C 174.891 174.891 174.047 0.844 RESID 11 (Q): CA 55.966 55.966 56.472 -0.506 RESID 11 (Q): CB 29.158 29.158 30.213 -1.056 RESID 11 (Q): H 8.296 8.296 8.693 -0.397 RESID 12 (A): N 119.661 119.661 120.305 -0.644 RESID 12 (A): HA 4.325 4.325 4.422 -0.097 RESID 12 (A): C 173.760 173.760 175.069 -1.309 RESID 12 (A): CA 52.509 52.509 52.015 0.494 RESID 12 (A): CB 21.412 21.412 20.671 0.741 RESID 12 (A): H 6.849 6.849 7.811 -0.962 RESID 13 (K): N 119.342 119.342 120.520 -1.178 RESID 13 (K): HA 5.271 5.271 5.082 0.189 RESID 13 (K): C 175.801 175.801 175.979 -0.178 RESID 13 (K): CA 55.135 55.135 55.222 -0.087 RESID 13 (K): CB 33.692 33.692 33.867 -0.175 RESID 13 (K): H 8.050 8.050 8.447 -0.397 RESID 14 (E): N 123.266 123.266 123.771 -0.505 RESID 14 (E): HA 4.739 4.739 4.590 0.149 RESID 14 (E): C 173.316 173.316 174.641 -1.325 RESID 14 (E): CA 54.842 54.842 55.510 -0.668 RESID 14 (E): CB 34.360 34.360 32.489 1.871 RESID 14 (E): H 8.327 8.327 8.835 -0.508 RESID 15 (E): N 119.898 119.898 120.237 -0.339 RESID 15 (E): HA 5.509 5.509 5.061 0.448 RESID 15 (E): C 174.270 174.270 174.984 -0.714 RESID 15 (E): CA 54.655 54.655 55.477 -0.822 RESID 15 (E): CB 34.031 34.031 32.280 1.751 RESID 15 (E): H 8.386 8.386 8.576 -0.190 RESID 16 (A): N 125.415 125.415 128.140 -2.725 RESID 16 (A): HA 4.874 4.874 4.994 -0.120 RESID 16 (A): C 174.403 174.403 175.473 -1.070 RESID 16 (A): CA 51.364 51.364 50.553 0.811 RESID 16 (A): CB 22.496 22.496 22.148 0.348 RESID 16 (A): H 8.911 8.911 8.673 0.238 RESID 17 (I): N 117.476 117.476 117.417 0.059 RESID 17 (I): HA 5.468 5.468 5.108 0.360 RESID 17 (I): C 175.712 175.712 175.013 0.699 RESID 17 (I): CA 59.873 59.873 60.135 -0.262 RESID 17 (I): CB 42.163 42.163 40.660 1.502 RESID 17 (I): H 8.329 8.329 8.447 -0.118 RESID 18 (K): N 125.884 125.884 126.075 -0.191 RESID 18 (K): HA 4.420 4.420 4.762 -0.342 RESID 18 (K): C 172.873 172.873 175.450 -2.577 RESID 18 (K): CA 55.119 55.119 55.393 -0.274 RESID 18 (K): CB 37.230 37.230 34.569 2.661 RESID 18 (K): H 9.050 9.050 9.383 -0.333 RESID 19 (E): N 128.105 128.105 125.072 3.033 RESID 19 (E): HA 4.973 4.973 5.003 -0.030 RESID 19 (E): C 175.135 175.135 175.367 -0.232 RESID 19 (E): CA 55.400 55.400 55.986 -0.585 RESID 19 (E): CB 29.316 29.316 29.724 -0.408 RESID 19 (E): H 8.241 8.241 8.640 -0.399 RESID 20 (L): N 127.206 127.206 126.519 0.687 RESID 20 (L): HA 4.215 4.215 4.727 -0.512 RESID 20 (L): C 177.531 177.531 176.644 0.887 RESID 20 (L): CA 53.206 53.206 54.032 -0.826 RESID 20 (L): CB 45.684 45.684 45.470 0.214 RESID 20 (L): H 8.563 8.563 8.169 0.394 RESID 21 (V): N 116.204 116.204 116.272 -0.068 RESID 21 (V): HA 4.014 4.014 4.318 -0.304 RESID 21 (V): C 175.002 175.002 175.037 -0.035 RESID 21 (V): CA 65.334 65.334 62.105 3.229 RESID 21 (V): CB 31.927 31.927 32.088 -0.161 RESID 21 (V): H 8.094 8.094 8.426 -0.332 RESID 22 (D): N 114.375 114.375 121.387 -7.012 RESID 22 (D): HA 4.838 4.838 4.884 -0.046 RESID 22 (D): C 174.536 174.536 176.059 -1.523 RESID 22 (D): CA 53.147 53.147 54.027 -0.880 RESID 22 (D): CB 42.692 42.692 43.731 -1.039 RESID 22 (D): H 6.862 6.862 7.697 -0.835 RESID 23 (A): N 121.084 121.084 126.133 -5.049 RESID 23 (A): HA 3.000 3.000 4.211 -1.211 RESID 23 (A): C 180.082 180.082 178.503 1.579 RESID 23 (A): CA 54.843 54.843 54.248 0.595 RESID 23 (A): CB 17.620 17.620 19.056 -1.436 RESID 23 (A): H 8.389 8.389 8.728 -0.339 RESID 24 (G): N 108.035 108.035 107.223 0.812 RESID 24 (G): C 176.910 176.910 175.332 1.578 RESID 24 (G): CA 47.033 47.033 46.888 0.145 RESID 24 (G): H 8.391 8.391 8.304 0.087 RESID 25 (T): N 120.237 120.237 119.920 0.317 RESID 25 (T): HA 4.000 4.000 4.036 -0.036 RESID 25 (T): C 176.555 176.555 176.486 0.069 RESID 25 (T): CA 66.900 66.900 66.481 0.419 RESID 25 (T): CB 68.095 68.095 68.237 -0.142 RESID 25 (T): H 8.071 8.071 8.051 0.020 RESID 26 (A): N 124.685 124.685 122.674 2.011 RESID 26 (A): HA 3.461 3.461 4.035 -0.575 RESID 26 (A): C 175.734 175.734 178.758 -3.024 RESID 26 (A): CA 52.843 52.843 54.963 -2.120 RESID 26 (A): CB 17.402 17.402 18.151 -0.749 RESID 26 (A): H 7.444 7.444 7.855 -0.411 RESID 27 (E): N 119.278 119.278 118.045 1.233 RESID 27 (E): HA 2.797 2.797 4.198 -1.401 RESID 27 (E): C 177.131 177.131 178.856 -1.725 RESID 27 (E): CA 60.137 60.137 59.026 1.111 RESID 27 (E): CB 29.227 29.227 29.252 -0.024 RESID 27 (E): H 8.121 8.121 7.552 0.569 RESID 28 (K): N 115.377 115.377 120.756 -5.379 RESID 28 (K): HA 3.640 3.640 4.022 -0.382 RESID 28 (K): C 178.640 178.640 178.908 -0.268 RESID 28 (K): CA 59.851 59.851 59.375 0.476 RESID 28 (K): CB 32.406 32.406 32.426 -0.020 RESID 28 (K): H 6.847 6.847 8.170 -1.323 RESID 29 (Y): N 119.713 119.713 120.882 -1.169 RESID 29 (Y): HA 4.109 4.109 4.096 0.013 RESID 29 (Y): C 177.619 177.619 177.926 -0.307 RESID 29 (Y): CA 61.273 61.273 61.793 -0.520 RESID 29 (Y): CB 37.974 37.974 38.373 -0.399 RESID 29 (Y): H 7.358 7.358 7.937 -0.579 RESID 30 (F): N 117.565 117.565 117.514 0.051 RESID 30 (F): HA 4.507 4.507 4.290 0.217 RESID 30 (F): C 178.507 178.507 178.256 0.251 RESID 30 (F): CA 57.562 57.562 60.346 -2.784 RESID 30 (F): CB 37.623 37.623 38.537 -0.914 RESID 30 (F): H 8.601 8.601 7.965 0.636 RESID 31 (K): N 121.534 121.534 120.660 0.874 RESID 31 (K): HA 4.018 4.018 4.249 -0.231 RESID 31 (K): C 178.751 178.751 179.164 -0.413 RESID 31 (K): CA 59.959 59.959 59.702 0.257 RESID 31 (K): CB 31.704 31.704 32.349 -0.644 RESID 31 (K): H 8.310 8.310 7.881 0.429 RESID 32 (L): N 118.368 118.368 121.796 -3.428 RESID 32 (L): HA 4.126 4.126 4.007 0.119 RESID 32 (L): C 180.636 180.636 178.723 1.913 RESID 32 (L): CA 58.090 58.090 58.350 -0.260 RESID 32 (L): CB 41.297 41.297 41.882 -0.585 RESID 32 (L): H 6.890 6.890 8.266 -1.376 RESID 33 (I): N 118.866 118.866 119.278 -0.412 RESID 33 (I): HA 3.697 3.697 3.665 0.032 RESID 33 (I): C 178.485 178.485 177.529 0.956 RESID 33 (I): CA 63.884 63.884 63.920 -0.036 RESID 33 (I): CB 37.514 37.514 37.721 -0.207 RESID 33 (I): H 6.985 6.985 7.853 -0.868 RESID 34 (A): N 121.160 121.160 122.023 -0.863 RESID 34 (A): HA 3.939 3.939 3.934 0.005 RESID 34 (A): C 179.372 179.372 179.298 0.074 RESID 34 (A): CA 55.233 55.233 55.498 -0.265 RESID 34 (A): CB 18.674 18.674 18.258 0.416 RESID 34 (A): H 8.312 8.312 8.124 0.188 RESID 35 (N): N 116.166 116.166 117.101 -0.935 RESID 35 (N): HA 4.586 4.586 4.610 -0.024 RESID 35 (N): C 173.871 173.871 176.802 -2.931 RESID 35 (N): CA 55.695 55.695 55.913 -0.218 RESID 35 (N): CB 38.131 38.131 38.701 -0.570 RESID 35 (N): H 8.222 8.222 8.638 -0.416 RESID 36 (A): N 121.269 121.269 121.278 -0.009 RESID 36 (A): HA 4.280 4.280 4.359 -0.079 RESID 36 (A): C 178.507 178.507 178.664 -0.157 RESID 36 (A): CA 54.083 54.083 53.557 0.526 RESID 36 (A): CB 18.911 18.911 19.065 -0.154 RESID 36 (A): H 7.397 7.397 7.972 -0.575 RESID 37 (K): N 116.114 116.114 118.426 -2.312 RESID 37 (K): HA 4.306 4.306 4.279 0.027 RESID 37 (K): C 175.401 175.401 177.119 -1.718 RESID 37 (K): CA 56.263 56.263 57.785 -1.522 RESID 37 (K): CB 33.931 33.931 33.531 0.400 RESID 37 (K): H 7.371 7.371 8.106 -0.735 RESID 38 (T): N 113.187 113.187 112.502 0.685 RESID 38 (T): HA 4.300 4.300 4.509 -0.209 RESID 38 (T): C 173.139 173.139 173.313 -0.174 RESID 38 (T): CA 61.530 61.530 61.470 0.060 RESID 38 (T): CB 69.468 69.468 70.419 -0.951 RESID 38 (T): H 7.812 7.812 7.928 -0.116 RESID 39 (V): N 122.490 122.490 118.869 3.621 RESID 39 (V): HA 4.252 4.252 4.395 -0.143 RESID 39 (V): C 174.869 174.869 174.509 0.360 RESID 39 (V): CA 62.510 62.510 61.969 0.541 RESID 39 (V): CB 32.661 32.661 32.502 0.159 RESID 39 (V): H 8.091 8.091 8.215 -0.124 RESID 40 (E): N 124.998 124.998 127.203 -2.205 RESID 40 (E): HA 4.544 4.544 4.606 -0.062 RESID 40 (E): C 174.913 174.913 175.290 -0.377 RESID 40 (E): CA 55.397 55.397 56.629 -1.232 RESID 40 (E): CB 30.497 30.497 30.822 -0.325 RESID 40 (E): H 8.479 8.479 8.989 -0.510 RESID 41 (G): N 107.295 107.295 107.874 -0.579 RESID 41 (G): C 174.558 174.558 173.020 1.538 RESID 41 (G): CA 45.301 45.301 44.958 0.343 RESID 41 (G): H 7.868 7.868 8.076 -0.208 RESID 42 (V): N 120.789 120.789 121.491 -0.702 RESID 42 (V): HA 4.384 4.384 4.583 -0.199 RESID 42 (V): C 176.399 176.399 174.212 2.187 RESID 42 (V): CA 62.467 62.467 60.034 2.433 RESID 42 (V): CB 33.393 33.393 34.609 -1.216 RESID 42 (V): H 8.087 8.087 8.051 0.036 RESID 43 (W): N 130.892 130.892 126.685 4.207 RESID 43 (W): HA 5.248 5.248 5.173 0.075 RESID 43 (W): C 176.821 176.821 176.173 0.648 RESID 43 (W): CA 58.026 58.026 56.462 1.564 RESID 43 (W): CB 29.775 29.775 31.203 -1.428 RESID 43 (W): H 9.224 9.224 8.527 0.697 RESID 44 (T): N 114.739 114.739 119.063 -4.324 RESID 44 (T): HA 4.802 4.802 4.906 -0.104 RESID 44 (T): C 171.963 171.963 172.630 -0.667 RESID 44 (T): CA 60.996 60.996 60.977 0.019 RESID 44 (T): CB 72.649 72.649 71.527 1.122 RESID 44 (T): H 9.093 9.093 9.206 -0.113 RESID 45 (Y): N 121.068 121.068 122.514 -1.446 RESID 45 (Y): HA 5.004 5.004 5.184 -0.180 RESID 45 (Y): C 173.472 173.472 173.779 -0.307 RESID 45 (Y): CA 57.084 57.084 57.151 -0.067 RESID 45 (Y): CB 41.234 41.234 42.454 -1.220 RESID 45 (Y): H 8.474 8.474 8.622 -0.148 RESID 46 (K): N 128.497 128.497 123.448 5.049 RESID 46 (K): HA 4.333 4.333 4.389 -0.056 RESID 46 (K): C 174.847 174.847 174.426 0.421 RESID 46 (K): CA 53.972 53.972 55.305 -1.333 RESID 46 (K): CB 33.847 33.847 35.039 -1.192 RESID 46 (K): H 7.144 7.144 7.404 -0.260 RESID 47 (D): N 126.400 126.400 125.319 1.081 RESID 47 (D): HA 4.004 4.004 4.490 -0.486 RESID 47 (D): C 179.191 179.191 176.232 2.959 RESID 47 (D): CA 57.428 57.428 54.559 2.869 RESID 47 (D): CB 42.288 42.288 41.184 1.104 RESID 47 (D): H 8.513 8.513 8.627 -0.114 RESID 48 (E): N 118.126 118.126 117.648 0.478 RESID 48 (E): HA 4.073 4.073 4.261 -0.188 RESID 48 (E): C 176.976 176.976 176.674 0.302 RESID 48 (E): CA 60.040 60.040 57.551 2.489 RESID 48 (E): CB 28.657 28.657 30.443 -1.786 RESID 48 (E): H 9.618 9.618 8.306 1.312 RESID 49 (I): N 105.335 105.335 111.473 -6.138 RESID 49 (I): HA 4.619 4.619 4.356 0.263 RESID 49 (I): C 175.290 175.290 174.608 0.682 RESID 49 (I): CA 60.389 60.389 59.484 0.905 RESID 49 (I): CB 38.341 38.341 37.923 0.417 RESID 49 (I): H 6.187 6.187 7.253 -1.066 RESID 50 (K): N 124.144 124.144 118.831 5.313 RESID 50 (K): HA 4.173 4.173 3.702 0.471 RESID 50 (K): C 174.159 174.159 174.333 -0.174 RESID 50 (K): CA 55.916 55.916 56.894 -0.978 RESID 50 (K): CB 29.349 29.349 29.123 0.226 RESID 50 (K): H 7.659 7.659 7.832 -0.173 RESID 51 (T): N 109.166 109.166 114.872 -5.706 RESID 51 (T): HA 5.650 5.650 5.442 0.208 RESID 51 (T): C 173.405 173.405 172.962 0.443 RESID 51 (T): CA 62.262 62.262 61.127 1.135 RESID 51 (T): CB 73.271 73.271 71.485 1.786 RESID 51 (T): H 6.843 6.843 7.402 -0.559 RESID 52 (F): N 130.917 130.917 128.757 2.160 RESID 52 (F): HA 5.559 5.559 5.307 0.252 RESID 52 (F): C 173.627 173.627 174.580 -0.953 RESID 52 (F): CA 57.270 57.270 56.437 0.833 RESID 52 (F): CB 42.155 42.155 42.725 -0.570 RESID 52 (F): H 10.025 10.025 8.567 1.458 RESID 53 (T): N 117.627 117.627 114.876 2.751 RESID 53 (T): HA 5.217 5.217 4.818 0.399 RESID 53 (T): C 171.586 171.586 172.881 -1.295 RESID 53 (T): CA 61.724 61.724 60.822 0.902 RESID 53 (T): CB 70.567 70.567 71.362 -0.795 RESID 53 (T): H 8.927 8.927 9.551 -0.624 RESID 54 (V): N 124.587 124.587 125.786 -1.199 RESID 54 (V): HA 4.427 4.427 4.147 0.280 RESID 54 (V): C 172.873 172.873 175.564 -2.691 RESID 54 (V): CA 59.619 59.619 61.323 -1.704 RESID 54 (V): CB 32.662 32.662 32.184 0.478 RESID 54 (V): H 8.302 8.302 8.297 0.005 RESID 55 (T): N 124.116 124.116 118.847 5.269 RESID 55 (T): HA 4.769 4.769 4.787 -0.018 RESID 55 (T): C 173.294 173.294 173.970 -0.676 RESID 55 (T): CA 61.698 61.698 59.990 1.708 RESID 55 (T): CB 71.382 71.382 70.419 0.963 RESID 55 (T): H 8.229 8.229 8.378 -0.149 N HA C CA CB H RESID 3 (Y): -1.231 0.177 -1.148 0.063 1.652 0.082 RESID 4 (K): -4.349 0.022 -2.123 -0.061 -0.707 0.219 RESID 5 (L): 5.709 -0.349 -0.586 -0.874 -2.245 0.343 RESID 6 (I): 3.519 -0.384 -0.379 0.440 -1.406 0.482 RESID 7 (L): -2.360 -0.409 -1.712 -0.113 -1.600 0.770 RESID 8 (N): 2.609 0.115 -0.169 -0.719 -2.707 0.029 RESID 9 (L): -0.466 -0.235 0.321 0.476 -3.183 -0.342 RESID 10 (K): 0.256 -0.223 3.421 2.264 0.287 0.492 RESID 11 (Q): -6.598 0.032 0.844 -0.506 -1.056 -0.397 RESID 12 (A): -0.644 -0.097 -1.309 0.494 0.741 -0.962 RESID 13 (K): -1.178 0.189 -0.178 -0.087 -0.175 -0.397 RESID 14 (E): -0.505 0.149 -1.325 -0.668 1.871 -0.508 RESID 15 (E): -0.339 0.448 -0.714 -0.822 1.751 -0.190 RESID 16 (A): -2.725 -0.120 -1.070 0.811 0.348 0.238 RESID 17 (I): 0.059 0.360 0.699 -0.262 1.502 -0.118 RESID 18 (K): -0.191 -0.342 -2.577 -0.274 2.661 -0.333 RESID 19 (E): 3.033 -0.030 -0.232 -0.585 -0.408 -0.399 RESID 20 (L): 0.687 -0.512 0.887 -0.826 0.214 0.394 RESID 21 (V): -0.068 -0.304 -0.035 3.229 -0.161 -0.332 RESID 22 (D): -7.012 -0.046 -1.523 -0.880 -1.039 -0.835 RESID 23 (A): -5.049 -1.211 1.579 0.595 -1.436 -0.339 RESID 24 (G): 0.812 ----- 1.578 0.145 ----- 0.087 RESID 25 (T): 0.317 -0.036 0.069 0.419 -0.142 0.020 RESID 26 (A): 2.011 -0.575 -3.024 -2.120 -0.749 -0.411 RESID 27 (E): 1.233 -1.401 -1.725 1.111 -0.024 0.569 RESID 28 (K): -5.379 -0.382 -0.268 0.476 -0.020 -1.323 RESID 29 (Y): -1.169 0.013 -0.307 -0.520 -0.399 -0.579 RESID 30 (F): 0.051 0.217 0.251 -2.784 -0.914 0.636 RESID 31 (K): 0.874 -0.231 -0.413 0.257 -0.644 0.429 RESID 32 (L): -3.428 0.119 1.913 -0.260 -0.585 -1.376 RESID 33 (I): -0.412 0.032 0.956 -0.036 -0.207 -0.868 RESID 34 (A): -0.863 0.005 0.074 -0.265 0.416 0.188 RESID 35 (N): -0.935 -0.024 -2.931 -0.218 -0.570 -0.416 RESID 36 (A): -0.009 -0.079 -0.157 0.526 -0.154 -0.575 RESID 37 (K): -2.312 0.027 -1.718 -1.522 0.400 -0.735 RESID 38 (T): 0.685 -0.209 -0.174 0.060 -0.951 -0.116 RESID 39 (V): 3.621 -0.143 0.360 0.541 0.159 -0.124 RESID 40 (E): -2.205 -0.062 -0.377 -1.232 -0.325 -0.510 RESID 41 (G): -0.579 ----- 1.538 0.343 ----- -0.208 RESID 42 (V): -0.702 -0.199 2.187 2.433 -1.216 0.036 RESID 43 (W): 4.207 0.075 0.648 1.564 -1.428 0.697 RESID 44 (T): -4.324 -0.104 -0.667 0.019 1.122 -0.113 RESID 45 (Y): -1.446 -0.180 -0.307 -0.067 -1.220 -0.148 RESID 46 (K): 5.049 -0.056 0.421 -1.333 -1.192 -0.260 RESID 47 (D): 1.081 -0.486 2.959 2.869 1.104 -0.114 RESID 48 (E): 0.478 -0.188 0.302 2.489 -1.786 1.312 RESID 49 (I): -6.138 0.263 0.682 0.905 0.417 -1.066 RESID 50 (K): 5.313 0.471 -0.174 -0.978 0.226 -0.173 RESID 51 (T): -5.706 0.208 0.443 1.135 1.786 -0.559 RESID 52 (F): 2.160 0.252 -0.953 0.833 -0.570 1.458 RESID 53 (T): 2.751 0.399 -1.295 0.902 -0.795 -0.624 RESID 54 (V): -1.199 0.280 -2.691 -1.704 0.478 0.005 RESID 55 (T): 5.269 -0.018 -0.676 1.708 0.963 -0.149 DATA CS_STAT_INFO N RMS: 3.142 ppm Count: 54 Average Difference: 0.216 +/- 3.164 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 52 Average Difference: 0.095 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 1.368 ppm Count: 54 Average Difference: 0.225 +/- 1.362 ppm DATA CS_STAT_INFO CA RMS: 1.189 ppm Count: 54 Average Difference: -0.150 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.187 ppm Count: 52 Average Difference: 0.234 +/- 1.175 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 54 Average Difference: 0.122 +/- 0.572 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 118.845 5.055 RESID 2 (T): HA 4.311 4.311 4.415 -0.104 RESID 2 (T): C 172.130 172.130 173.452 -1.322 RESID 2 (T): CA 63.855 63.855 62.761 1.094 RESID 2 (T): CB 68.688 68.688 69.359 -0.671 RESID 2 (T): H 8.670 8.670 8.294 0.376 RESID 3 (Y): N 127.206 127.206 127.634 -0.428 RESID 3 (Y): HA 5.361 5.361 5.085 0.276 RESID 3 (Y): C 173.427 173.427 174.439 -1.012 RESID 3 (Y): CA 57.953 57.953 57.683 0.270 RESID 3 (Y): CB 43.108 43.108 41.391 1.717 RESID 3 (Y): H 8.657 8.657 8.643 0.014 RESID 4 (K): N 120.377 120.377 124.837 -4.460 RESID 4 (K): HA 5.401 5.401 5.559 -0.158 RESID 4 (K): C 172.296 172.296 174.536 -2.240 RESID 4 (K): CA 54.660 54.660 54.240 0.420 RESID 4 (K): CB 35.950 35.950 37.019 -1.069 RESID 4 (K): H 8.599 8.599 8.515 0.084 RESID 5 (L): N 126.484 126.484 121.298 5.186 RESID 5 (L): HA 5.023 5.023 5.617 -0.594 RESID 5 (L): C 174.359 174.359 174.955 -0.596 RESID 5 (L): CA 52.537 52.537 53.325 -0.788 RESID 5 (L): CB 44.162 44.162 46.304 -2.143 RESID 5 (L): H 8.781 8.781 8.226 0.555 RESID 6 (I): N 126.235 126.235 123.201 3.034 RESID 6 (I): HA 4.368 4.368 5.049 -0.681 RESID 6 (I): C 173.982 173.982 174.859 -0.877 RESID 6 (I): CA 60.462 60.462 60.199 0.263 RESID 6 (I): CB 38.716 38.716 40.028 -1.312 RESID 6 (I): H 8.895 8.895 8.735 0.160 RESID 7 (L): N 125.986 125.986 128.269 -2.283 RESID 7 (L): HA 4.397 4.397 4.706 -0.309 RESID 7 (L): C 173.915 173.915 175.704 -1.789 RESID 7 (L): CA 53.629 53.629 54.053 -0.424 RESID 7 (L): CB 41.312 41.312 43.395 -2.083 RESID 7 (L): H 8.627 8.627 9.085 -0.458 RESID 8 (N): N 125.244 125.244 122.191 3.053 RESID 8 (N): HA 5.070 5.070 4.990 0.080 RESID 8 (N): C 173.960 173.960 173.331 0.629 RESID 8 (N): CA 51.813 51.813 52.705 -0.892 RESID 8 (N): CB 37.862 37.862 40.390 -2.528 RESID 8 (N): H 8.762 8.762 8.834 -0.072 RESID 9 (L): N 121.294 121.294 121.127 0.167 RESID 9 (L): HA 4.633 4.633 4.895 -0.262 RESID 9 (L): C 176.821 176.821 176.634 0.187 RESID 9 (L): CA 53.418 53.418 54.203 -0.785 RESID 9 (L): CB 41.422 41.422 42.702 -1.280 RESID 9 (L): H 7.409 7.409 8.462 -1.053 RESID 10 (K): N 120.567 120.567 120.473 0.094 RESID 10 (K): HA 3.936 3.936 3.856 0.080 RESID 10 (K): C 179.217 179.217 176.967 2.250 RESID 10 (K): CA 59.712 59.712 59.399 0.313 RESID 10 (K): CB 31.806 31.806 31.025 0.781 RESID 10 (K): H 8.935 8.935 8.934 0.001 RESID 11 (Q): N 112.875 112.875 115.537 -2.662 RESID 11 (Q): HA 4.311 4.311 4.398 -0.087 RESID 11 (Q): C 174.891 174.891 175.598 -0.707 RESID 11 (Q): CA 55.966 55.966 56.136 -0.170 RESID 11 (Q): CB 29.158 29.158 30.037 -0.879 RESID 11 (Q): H 8.296 8.296 8.402 -0.106 RESID 12 (A): N 119.661 119.661 126.009 -6.348 RESID 12 (A): HA 4.325 4.325 4.191 0.134 RESID 12 (A): C 173.760 173.760 176.655 -2.895 RESID 12 (A): CA 52.509 52.509 52.221 0.288 RESID 12 (A): CB 21.412 21.412 18.242 3.170 RESID 12 (A): H 6.849 6.849 7.953 -1.104 RESID 13 (K): N 119.342 119.342 122.763 -3.421 RESID 13 (K): HA 5.271 5.271 4.618 0.653 RESID 13 (K): C 175.801 175.801 176.276 -0.475 RESID 13 (K): CA 55.135 55.135 56.101 -0.966 RESID 13 (K): CB 33.692 33.692 33.656 0.036 RESID 13 (K): H 8.050 8.050 7.718 0.332 RESID 14 (E): N 123.266 123.266 123.997 -0.731 RESID 14 (E): HA 4.739 4.739 4.565 0.174 RESID 14 (E): C 173.316 173.316 175.071 -1.755 RESID 14 (E): CA 54.842 54.842 54.943 -0.101 RESID 14 (E): CB 34.360 34.360 32.420 1.940 RESID 14 (E): H 8.327 8.327 8.317 0.010 RESID 15 (E): N 119.898 119.898 122.508 -2.610 RESID 15 (E): HA 5.509 5.509 5.512 -0.003 RESID 15 (E): C 174.270 174.270 175.033 -0.763 RESID 15 (E): CA 54.655 54.655 55.201 -0.546 RESID 15 (E): CB 34.031 34.031 33.208 0.823 RESID 15 (E): H 8.386 8.386 8.687 -0.301 RESID 16 (A): N 125.415 125.415 126.632 -1.217 RESID 16 (A): HA 4.874 4.874 4.654 0.220 RESID 16 (A): C 174.403 174.403 175.074 -0.671 RESID 16 (A): CA 51.364 51.364 51.582 -0.218 RESID 16 (A): CB 22.496 22.496 21.583 0.913 RESID 16 (A): H 8.911 8.911 8.198 0.713 RESID 17 (I): N 117.476 117.476 120.459 -2.983 RESID 17 (I): HA 5.468 5.468 5.209 0.259 RESID 17 (I): C 175.712 175.712 175.455 0.257 RESID 17 (I): CA 59.873 59.873 60.407 -0.534 RESID 17 (I): CB 42.163 42.163 40.877 1.286 RESID 17 (I): H 8.329 8.329 8.378 -0.049 RESID 18 (K): N 125.884 125.884 127.251 -1.367 RESID 18 (K): HA 4.420 4.420 4.686 -0.266 RESID 18 (K): C 172.873 172.873 174.690 -1.817 RESID 18 (K): CA 55.119 55.119 55.061 0.058 RESID 18 (K): CB 37.230 37.230 35.499 1.731 RESID 18 (K): H 9.050 9.050 9.440 -0.390 RESID 19 (E): N 128.105 128.105 127.922 0.183 RESID 19 (E): HA 4.973 4.973 4.810 0.163 RESID 19 (E): C 175.135 175.135 175.693 -0.558 RESID 19 (E): CA 55.400 55.400 56.141 -0.741 RESID 19 (E): CB 29.316 29.316 29.923 -0.607 RESID 19 (E): H 8.241 8.241 8.732 -0.491 RESID 20 (L): N 127.206 127.206 127.063 0.143 RESID 20 (L): HA 4.215 4.215 4.677 -0.462 RESID 20 (L): C 177.531 177.531 176.015 1.516 RESID 20 (L): CA 53.206 53.206 53.942 -0.736 RESID 20 (L): CB 45.684 45.684 44.559 1.125 RESID 20 (L): H 8.563 8.563 8.410 0.153 RESID 21 (V): N 116.204 116.204 119.365 -3.161 RESID 21 (V): HA 4.014 4.014 4.128 -0.114 RESID 21 (V): C 175.002 175.002 174.609 0.393 RESID 21 (V): CA 65.334 65.334 62.755 2.579 RESID 21 (V): CB 31.927 31.927 32.427 -0.500 RESID 21 (V): H 8.094 8.094 8.348 -0.254 RESID 22 (D): N 114.375 114.375 119.402 -5.027 RESID 22 (D): HA 4.838 4.838 4.772 0.066 RESID 22 (D): C 174.536 174.536 175.548 -1.012 RESID 22 (D): CA 53.147 53.147 54.191 -1.044 RESID 22 (D): CB 42.692 42.692 43.697 -1.005 RESID 22 (D): H 6.862 6.862 7.553 -0.691 RESID 23 (A): N 121.084 121.084 126.519 -5.435 RESID 23 (A): HA 3.000 3.000 4.305 -1.305 RESID 23 (A): C 180.082 180.082 178.360 1.722 RESID 23 (A): CA 54.843 54.843 53.552 1.291 RESID 23 (A): CB 17.620 17.620 19.385 -1.765 RESID 23 (A): H 8.389 8.389 8.574 -0.185 RESID 24 (G): N 108.035 108.035 107.145 0.890 RESID 24 (G): C 176.910 176.910 175.724 1.186 RESID 24 (G): CA 47.033 47.033 46.881 0.152 RESID 24 (G): H 8.391 8.391 7.896 0.495 RESID 25 (T): N 120.237 120.237 116.983 3.254 RESID 25 (T): HA 4.000 4.000 3.977 0.023 RESID 25 (T): C 176.555 176.555 176.400 0.155 RESID 25 (T): CA 66.900 66.900 65.661 1.239 RESID 25 (T): CB 68.095 68.095 67.894 0.201 RESID 25 (T): H 8.071 8.071 8.015 0.056 RESID 26 (A): N 124.685 124.685 123.284 1.401 RESID 26 (A): HA 3.461 3.461 3.935 -0.474 RESID 26 (A): C 175.734 175.734 178.783 -3.049 RESID 26 (A): CA 52.843 52.843 54.511 -1.668 RESID 26 (A): CB 17.402 17.402 18.003 -0.601 RESID 26 (A): H 7.444 7.444 7.504 -0.060 RESID 27 (E): N 119.278 119.278 118.219 1.059 RESID 27 (E): HA 2.797 2.797 3.974 -1.177 RESID 27 (E): C 177.131 177.131 178.615 -1.484 RESID 27 (E): CA 60.137 60.137 58.533 1.604 RESID 27 (E): CB 29.227 29.227 29.115 0.112 RESID 27 (E): H 8.121 8.121 7.323 0.798 RESID 28 (K): N 115.377 115.377 120.631 -5.254 RESID 28 (K): HA 3.640 3.640 3.961 -0.321 RESID 28 (K): C 178.640 178.640 178.945 -0.305 RESID 28 (K): CA 59.851 59.851 59.580 0.271 RESID 28 (K): CB 32.406 32.406 32.541 -0.136 RESID 28 (K): H 6.847 6.847 8.447 -1.600 RESID 29 (Y): N 119.713 119.713 119.649 0.064 RESID 29 (Y): HA 4.109 4.109 4.187 -0.078 RESID 29 (Y): C 177.619 177.619 178.187 -0.568 RESID 29 (Y): CA 61.273 61.273 61.795 -0.522 RESID 29 (Y): CB 37.974 37.974 38.525 -0.551 RESID 29 (Y): H 7.358 7.358 7.791 -0.433 RESID 30 (F): N 117.565 117.565 117.790 -0.225 RESID 30 (F): HA 4.507 4.507 4.322 0.185 RESID 30 (F): C 178.507 178.507 178.182 0.325 RESID 30 (F): CA 57.562 57.562 59.584 -2.022 RESID 30 (F): CB 37.623 37.623 38.571 -0.948 RESID 30 (F): H 8.601 8.601 7.969 0.632 RESID 31 (K): N 121.534 121.534 120.659 0.875 RESID 31 (K): HA 4.018 4.018 4.268 -0.250 RESID 31 (K): C 178.751 178.751 179.213 -0.462 RESID 31 (K): CA 59.959 59.959 59.337 0.622 RESID 31 (K): CB 31.704 31.704 32.399 -0.695 RESID 31 (K): H 8.310 8.310 8.021 0.289 RESID 32 (L): N 118.368 118.368 121.662 -3.294 RESID 32 (L): HA 4.126 4.126 4.011 0.115 RESID 32 (L): C 180.636 180.636 178.406 2.230 RESID 32 (L): CA 58.090 58.090 58.353 -0.263 RESID 32 (L): CB 41.297 41.297 42.057 -0.760 RESID 32 (L): H 6.890 6.890 7.951 -1.061 RESID 33 (I): N 118.866 118.866 119.555 -0.689 RESID 33 (I): HA 3.697 3.697 3.640 0.057 RESID 33 (I): C 178.485 178.485 177.288 1.197 RESID 33 (I): CA 63.884 63.884 63.879 0.005 RESID 33 (I): CB 37.514 37.514 37.733 -0.219 RESID 33 (I): H 6.985 6.985 7.827 -0.842 RESID 34 (A): N 121.160 121.160 121.213 -0.053 RESID 34 (A): HA 3.939 3.939 3.828 0.111 RESID 34 (A): C 179.372 179.372 179.261 0.111 RESID 34 (A): CA 55.233 55.233 55.600 -0.367 RESID 34 (A): CB 18.674 18.674 18.015 0.659 RESID 34 (A): H 8.312 8.312 7.788 0.524 RESID 35 (N): N 116.166 116.166 117.183 -1.017 RESID 35 (N): HA 4.586 4.586 4.476 0.110 RESID 35 (N): C 173.871 173.871 177.350 -3.479 RESID 35 (N): CA 55.695 55.695 56.333 -0.638 RESID 35 (N): CB 38.131 38.131 38.617 -0.486 RESID 35 (N): H 8.222 8.222 7.771 0.451 RESID 36 (A): N 121.269 121.269 121.012 0.257 RESID 36 (A): HA 4.280 4.280 4.159 0.121 RESID 36 (A): C 178.507 178.507 179.073 -0.566 RESID 36 (A): CA 54.083 54.083 54.228 -0.145 RESID 36 (A): CB 18.911 18.911 18.648 0.263 RESID 36 (A): H 7.397 7.397 7.708 -0.311 RESID 37 (K): N 116.114 116.114 118.327 -2.213 RESID 37 (K): HA 4.306 4.306 4.275 0.031 RESID 37 (K): C 175.401 175.401 176.950 -1.549 RESID 37 (K): CA 56.263 56.263 57.569 -1.306 RESID 37 (K): CB 33.931 33.931 33.346 0.585 RESID 37 (K): H 7.371 7.371 8.042 -0.671 RESID 38 (T): N 113.187 113.187 113.674 -0.487 RESID 38 (T): HA 4.300 4.300 4.525 -0.225 RESID 38 (T): C 173.139 173.139 173.185 -0.046 RESID 38 (T): CA 61.530 61.530 61.796 -0.266 RESID 38 (T): CB 69.468 69.468 70.514 -1.046 RESID 38 (T): H 7.812 7.812 8.374 -0.562 RESID 39 (V): N 122.490 122.490 118.804 3.686 RESID 39 (V): HA 4.252 4.252 4.484 -0.232 RESID 39 (V): C 174.869 174.869 174.468 0.401 RESID 39 (V): CA 62.510 62.510 61.536 0.974 RESID 39 (V): CB 32.661 32.661 33.497 -0.836 RESID 39 (V): H 8.091 8.091 8.253 -0.162 RESID 40 (E): N 124.998 124.998 126.782 -1.784 RESID 40 (E): HA 4.544 4.544 4.484 0.060 RESID 40 (E): C 174.913 174.913 175.571 -0.658 RESID 40 (E): CA 55.397 55.397 56.547 -1.150 RESID 40 (E): CB 30.497 30.497 31.470 -0.973 RESID 40 (E): H 8.479 8.479 8.648 -0.169 RESID 41 (G): N 107.295 107.295 111.255 -3.960 RESID 41 (G): C 174.558 174.558 172.659 1.899 RESID 41 (G): CA 45.301 45.301 45.648 -0.347 RESID 41 (G): H 7.868 7.868 8.223 -0.355 RESID 42 (V): N 120.789 120.789 122.062 -1.273 RESID 42 (V): HA 4.384 4.384 4.629 -0.245 RESID 42 (V): C 176.399 176.399 174.091 2.308 RESID 42 (V): CA 62.467 62.467 60.206 2.261 RESID 42 (V): CB 33.393 33.393 34.419 -1.026 RESID 42 (V): H 8.087 8.087 8.153 -0.066 RESID 43 (W): N 130.892 130.892 126.976 3.916 RESID 43 (W): HA 5.248 5.248 5.122 0.126 RESID 43 (W): C 176.821 176.821 176.179 0.642 RESID 43 (W): CA 58.026 58.026 56.366 1.660 RESID 43 (W): CB 29.775 29.775 30.636 -0.861 RESID 43 (W): H 9.224 9.224 8.548 0.676 RESID 44 (T): N 114.739 114.739 116.889 -2.150 RESID 44 (T): HA 4.802 4.802 4.830 -0.028 RESID 44 (T): C 171.963 171.963 172.670 -0.707 RESID 44 (T): CA 60.996 60.996 60.634 0.362 RESID 44 (T): CB 72.649 72.649 71.608 1.041 RESID 44 (T): H 9.093 9.093 8.470 0.623 RESID 45 (Y): N 121.068 121.068 121.841 -0.773 RESID 45 (Y): HA 5.004 5.004 4.974 0.030 RESID 45 (Y): C 173.472 173.472 174.207 -0.735 RESID 45 (Y): CA 57.084 57.084 57.078 0.006 RESID 45 (Y): CB 41.234 41.234 41.712 -0.478 RESID 45 (Y): H 8.474 8.474 8.601 -0.127 RESID 46 (K): N 128.497 128.497 125.533 2.964 RESID 46 (K): HA 4.333 4.333 4.398 -0.065 RESID 46 (K): C 174.847 174.847 175.217 -0.370 RESID 46 (K): CA 53.972 53.972 54.618 -0.646 RESID 46 (K): CB 33.847 33.847 33.473 0.374 RESID 46 (K): H 7.144 7.144 7.534 -0.390 RESID 47 (D): N 126.400 126.400 125.606 0.794 RESID 47 (D): HA 4.004 4.004 4.327 -0.323 RESID 47 (D): C 179.191 179.191 176.554 2.637 RESID 47 (D): CA 57.428 57.428 55.447 1.981 RESID 47 (D): CB 42.288 42.288 41.095 1.193 RESID 47 (D): H 8.513 8.513 8.755 -0.242 RESID 48 (E): N 118.126 118.126 119.282 -1.156 RESID 48 (E): HA 4.073 4.073 4.088 -0.015 RESID 48 (E): C 176.976 176.976 176.817 0.159 RESID 48 (E): CA 60.040 60.040 58.458 1.582 RESID 48 (E): CB 28.657 28.657 29.788 -1.131 RESID 48 (E): H 9.618 9.618 8.245 1.373 RESID 49 (I): N 105.335 105.335 117.462 -12.127 RESID 49 (I): HA 4.619 4.619 4.150 0.469 RESID 49 (I): C 175.290 175.290 174.681 0.609 RESID 49 (I): CA 60.389 60.389 59.385 1.004 RESID 49 (I): CB 38.341 38.341 36.118 2.223 RESID 49 (I): H 6.187 6.187 8.114 -1.927 RESID 50 (K): N 124.144 124.144 118.464 5.680 RESID 50 (K): HA 4.173 4.173 3.683 0.490 RESID 50 (K): C 174.159 174.159 174.866 -0.707 RESID 50 (K): CA 55.916 55.916 56.852 -0.936 RESID 50 (K): CB 29.349 29.349 28.603 0.746 RESID 50 (K): H 7.659 7.659 7.667 -0.008 RESID 51 (T): N 109.166 109.166 111.591 -2.425 RESID 51 (T): HA 5.650 5.650 5.397 0.253 RESID 51 (T): C 173.405 173.405 173.192 0.213 RESID 51 (T): CA 62.262 62.262 60.363 1.899 RESID 51 (T): CB 73.271 73.271 71.672 1.599 RESID 51 (T): H 6.843 6.843 7.493 -0.650 RESID 52 (F): N 130.917 130.917 126.412 4.505 RESID 52 (F): HA 5.559 5.559 5.252 0.307 RESID 52 (F): C 173.627 173.627 175.047 -1.420 RESID 52 (F): CA 57.270 57.270 57.231 0.039 RESID 52 (F): CB 42.155 42.155 42.313 -0.158 RESID 52 (F): H 10.025 10.025 8.939 1.086 RESID 53 (T): N 117.627 117.627 113.575 4.052 RESID 53 (T): HA 5.217 5.217 4.909 0.308 RESID 53 (T): C 171.586 171.586 172.767 -1.181 RESID 53 (T): CA 61.724 61.724 60.800 0.924 RESID 53 (T): CB 70.567 70.567 72.018 -1.451 RESID 53 (T): H 8.927 8.927 9.116 -0.189 RESID 54 (V): N 124.587 124.587 124.156 0.431 RESID 54 (V): HA 4.427 4.427 3.875 0.552 RESID 54 (V): C 172.873 172.873 175.364 -2.491 RESID 54 (V): CA 59.619 59.619 60.678 -1.060 RESID 54 (V): CB 32.662 32.662 32.034 0.628 RESID 54 (V): H 8.302 8.302 8.109 0.193 RESID 55 (T): N 124.116 124.116 124.043 0.073 RESID 55 (T): HA 4.769 4.769 5.025 -0.256 RESID 55 (T): C 173.294 173.294 174.588 -1.294 RESID 55 (T): CA 61.698 61.698 62.128 -0.430 RESID 55 (T): CB 71.382 71.382 70.445 0.938 RESID 55 (T): H 8.229 8.229 8.082 0.147 N HA C CA CB H RESID 3 (Y): -0.428 0.276 -1.012 0.270 1.717 0.014 RESID 4 (K): -4.460 -0.158 -2.240 0.420 -1.069 0.084 RESID 5 (L): 5.186 -0.594 -0.596 -0.788 -2.143 0.555 RESID 6 (I): 3.034 -0.681 -0.877 0.263 -1.312 0.160 RESID 7 (L): -2.283 -0.309 -1.789 -0.424 -2.083 -0.458 RESID 8 (N): 3.053 0.080 0.629 -0.892 -2.528 -0.072 RESID 9 (L): 0.167 -0.262 0.187 -0.785 -1.280 -1.053 RESID 10 (K): 0.094 0.080 2.250 0.313 0.781 0.001 RESID 11 (Q): -2.662 -0.087 -0.707 -0.170 -0.879 -0.106 RESID 12 (A): -6.348 0.134 -2.895 0.288 3.170 -1.104 RESID 13 (K): -3.421 0.653 -0.475 -0.966 0.036 0.332 RESID 14 (E): -0.731 0.174 -1.755 -0.101 1.940 0.010 RESID 15 (E): -2.610 -0.003 -0.763 -0.546 0.823 -0.301 RESID 16 (A): -1.217 0.220 -0.671 -0.218 0.913 0.713 RESID 17 (I): -2.983 0.259 0.257 -0.534 1.286 -0.049 RESID 18 (K): -1.367 -0.266 -1.817 0.058 1.731 -0.390 RESID 19 (E): 0.183 0.163 -0.558 -0.741 -0.607 -0.491 RESID 20 (L): 0.143 -0.462 1.516 -0.736 1.125 0.153 RESID 21 (V): -3.161 -0.114 0.393 2.579 -0.500 -0.254 RESID 22 (D): -5.027 0.066 -1.012 -1.044 -1.005 -0.691 RESID 23 (A): -5.435 -1.305 1.722 1.291 -1.765 -0.185 RESID 24 (G): 0.890 ----- 1.186 0.152 ----- 0.495 RESID 25 (T): 3.254 0.023 0.155 1.239 0.201 0.056 RESID 26 (A): 1.401 -0.474 -3.049 -1.668 -0.601 -0.060 RESID 27 (E): 1.059 -1.177 -1.484 1.604 0.112 0.798 RESID 28 (K): -5.254 -0.321 -0.305 0.271 -0.136 -1.600 RESID 29 (Y): 0.064 -0.078 -0.568 -0.522 -0.551 -0.433 RESID 30 (F): -0.225 0.185 0.325 -2.022 -0.948 0.632 RESID 31 (K): 0.875 -0.250 -0.462 0.622 -0.695 0.289 RESID 32 (L): -3.294 0.115 2.230 -0.263 -0.760 -1.061 RESID 33 (I): -0.689 0.057 1.197 0.005 -0.219 -0.842 RESID 34 (A): -0.053 0.111 0.111 -0.367 0.659 0.524 RESID 35 (N): -1.017 0.110 -3.479 -0.638 -0.486 0.451 RESID 36 (A): 0.257 0.121 -0.566 -0.145 0.263 -0.311 RESID 37 (K): -2.213 0.031 -1.549 -1.306 0.585 -0.671 RESID 38 (T): -0.487 -0.225 -0.046 -0.266 -1.046 -0.562 RESID 39 (V): 3.686 -0.232 0.401 0.974 -0.836 -0.162 RESID 40 (E): -1.784 0.060 -0.658 -1.150 -0.973 -0.169 RESID 41 (G): -3.960 ----- 1.899 -0.347 ----- -0.355 RESID 42 (V): -1.273 -0.245 2.308 2.261 -1.026 -0.066 RESID 43 (W): 3.916 0.126 0.642 1.660 -0.861 0.676 RESID 44 (T): -2.150 -0.028 -0.707 0.362 1.041 0.623 RESID 45 (Y): -0.773 0.030 -0.735 0.006 -0.478 -0.127 RESID 46 (K): 2.964 -0.065 -0.370 -0.646 0.374 -0.390 RESID 47 (D): 0.794 -0.323 2.637 1.981 1.193 -0.242 RESID 48 (E): -1.156 -0.015 0.159 1.582 -1.131 1.373 RESID 49 (I): -12.127 0.469 0.609 1.004 2.223 -1.927 RESID 50 (K): 5.680 0.490 -0.707 -0.936 0.746 -0.008 RESID 51 (T): -2.425 0.253 0.213 1.899 1.599 -0.650 RESID 52 (F): 4.505 0.307 -1.420 0.039 -0.158 1.086 RESID 53 (T): 4.052 0.308 -1.181 0.924 -1.451 -0.189 RESID 54 (V): 0.431 0.552 -2.491 -1.060 0.628 0.193 RESID 55 (T): 0.073 -0.256 -1.294 -0.430 0.938 0.147 DATA CS_STAT_INFO N RMS: 3.299 ppm Count: 54 Average Difference: 0.559 +/- 3.282 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 52 Average Difference: 0.050 +/- 0.367 ppm DATA CS_STAT_INFO C RMS: 1.402 ppm Count: 54 Average Difference: 0.343 +/- 1.372 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 54 Average Difference: -0.064 +/- 1.017 ppm DATA CS_STAT_INFO CB RMS: 1.197 ppm Count: 52 Average Difference: 0.079 +/- 1.206 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 54 Average Difference: 0.097 +/- 0.615 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 118.238 5.662 RESID 2 (T): HA 4.311 4.311 4.341 -0.030 RESID 2 (T): C 172.130 172.130 173.650 -1.520 RESID 2 (T): CA 63.855 63.855 62.167 1.688 RESID 2 (T): CB 68.688 68.688 68.904 -0.216 RESID 2 (T): H 8.670 8.670 8.439 0.231 RESID 3 (Y): N 127.206 127.206 127.553 -0.347 RESID 3 (Y): HA 5.361 5.361 5.096 0.265 RESID 3 (Y): C 173.427 173.427 174.627 -1.200 RESID 3 (Y): CA 57.953 57.953 58.057 -0.104 RESID 3 (Y): CB 43.108 43.108 42.649 0.459 RESID 3 (Y): H 8.657 8.657 8.447 0.210 RESID 4 (K): N 120.377 120.377 124.640 -4.263 RESID 4 (K): HA 5.401 5.401 5.430 -0.029 RESID 4 (K): C 172.296 172.296 174.192 -1.896 RESID 4 (K): CA 54.660 54.660 54.531 0.129 RESID 4 (K): CB 35.950 35.950 37.081 -1.131 RESID 4 (K): H 8.599 8.599 8.453 0.146 RESID 5 (L): N 126.484 126.484 123.230 3.254 RESID 5 (L): HA 5.023 5.023 5.418 -0.395 RESID 5 (L): C 174.359 174.359 174.742 -0.383 RESID 5 (L): CA 52.537 52.537 53.672 -1.135 RESID 5 (L): CB 44.162 44.162 46.533 -2.371 RESID 5 (L): H 8.781 8.781 8.579 0.202 RESID 6 (I): N 126.235 126.235 123.510 2.725 RESID 6 (I): HA 4.368 4.368 4.864 -0.496 RESID 6 (I): C 173.982 173.982 174.812 -0.830 RESID 6 (I): CA 60.462 60.462 60.274 0.188 RESID 6 (I): CB 38.716 38.716 39.667 -0.952 RESID 6 (I): H 8.895 8.895 8.122 0.773 RESID 7 (L): N 125.986 125.986 128.770 -2.784 RESID 7 (L): HA 4.397 4.397 4.670 -0.273 RESID 7 (L): C 173.915 173.915 175.660 -1.745 RESID 7 (L): CA 53.629 53.629 54.114 -0.485 RESID 7 (L): CB 41.312 41.312 43.581 -2.269 RESID 7 (L): H 8.627 8.627 8.235 0.392 RESID 8 (N): N 125.244 125.244 121.421 3.823 RESID 8 (N): HA 5.070 5.070 5.192 -0.122 RESID 8 (N): C 173.960 173.960 173.474 0.486 RESID 8 (N): CA 51.813 51.813 52.977 -1.164 RESID 8 (N): CB 37.862 37.862 41.289 -3.428 RESID 8 (N): H 8.762 8.762 9.119 -0.357 RESID 9 (L): N 121.294 121.294 122.356 -1.062 RESID 9 (L): HA 4.633 4.633 4.930 -0.297 RESID 9 (L): C 176.821 176.821 176.920 -0.099 RESID 9 (L): CA 53.418 53.418 53.398 0.020 RESID 9 (L): CB 41.422 41.422 42.466 -1.044 RESID 9 (L): H 7.409 7.409 9.011 -1.602 RESID 10 (K): N 120.567 120.567 122.514 -1.947 RESID 10 (K): HA 3.936 3.936 3.868 0.068 RESID 10 (K): C 179.217 179.217 176.636 2.581 RESID 10 (K): CA 59.712 59.712 59.314 0.398 RESID 10 (K): CB 31.806 31.806 30.821 0.985 RESID 10 (K): H 8.935 8.935 9.062 -0.127 RESID 11 (Q): N 112.875 112.875 119.177 -6.302 RESID 11 (Q): HA 4.311 4.311 4.376 -0.065 RESID 11 (Q): C 174.891 174.891 175.790 -0.899 RESID 11 (Q): CA 55.966 55.966 55.954 0.012 RESID 11 (Q): CB 29.158 29.158 31.328 -2.170 RESID 11 (Q): H 8.296 8.296 8.439 -0.143 RESID 12 (A): N 119.661 119.661 124.653 -4.992 RESID 12 (A): HA 4.325 4.325 4.293 0.032 RESID 12 (A): C 173.760 173.760 175.674 -1.914 RESID 12 (A): CA 52.509 52.509 52.712 -0.203 RESID 12 (A): CB 21.412 21.412 19.673 1.739 RESID 12 (A): H 6.849 6.849 7.861 -1.012 RESID 13 (K): N 119.342 119.342 123.264 -3.922 RESID 13 (K): HA 5.271 5.271 5.193 0.078 RESID 13 (K): C 175.801 175.801 175.452 0.349 RESID 13 (K): CA 55.135 55.135 55.053 0.082 RESID 13 (K): CB 33.692 33.692 35.940 -2.248 RESID 13 (K): H 8.050 8.050 8.270 -0.220 RESID 14 (E): N 123.266 123.266 123.752 -0.486 RESID 14 (E): HA 4.739 4.739 4.558 0.181 RESID 14 (E): C 173.316 173.316 175.082 -1.766 RESID 14 (E): CA 54.842 54.842 55.076 -0.234 RESID 14 (E): CB 34.360 34.360 32.480 1.880 RESID 14 (E): H 8.327 8.327 9.068 -0.741 RESID 15 (E): N 119.898 119.898 120.475 -0.577 RESID 15 (E): HA 5.509 5.509 5.421 0.088 RESID 15 (E): C 174.270 174.270 175.006 -0.736 RESID 15 (E): CA 54.655 54.655 55.770 -1.115 RESID 15 (E): CB 34.031 34.031 32.879 1.152 RESID 15 (E): H 8.386 8.386 8.556 -0.170 RESID 16 (A): N 125.415 125.415 125.948 -0.533 RESID 16 (A): HA 4.874 4.874 4.857 0.017 RESID 16 (A): C 174.403 174.403 174.854 -0.451 RESID 16 (A): CA 51.364 51.364 52.004 -0.640 RESID 16 (A): CB 22.496 22.496 21.884 0.612 RESID 16 (A): H 8.911 8.911 8.324 0.587 RESID 17 (I): N 117.476 117.476 115.901 1.575 RESID 17 (I): HA 5.468 5.468 5.619 -0.151 RESID 17 (I): C 175.712 175.712 174.862 0.850 RESID 17 (I): CA 59.873 59.873 59.992 -0.118 RESID 17 (I): CB 42.163 42.163 41.739 0.424 RESID 17 (I): H 8.329 8.329 8.367 -0.038 RESID 18 (K): N 125.884 125.884 124.336 1.548 RESID 18 (K): HA 4.420 4.420 4.670 -0.250 RESID 18 (K): C 172.873 172.873 175.164 -2.291 RESID 18 (K): CA 55.119 55.119 55.462 -0.342 RESID 18 (K): CB 37.230 37.230 34.805 2.425 RESID 18 (K): H 9.050 9.050 9.259 -0.209 RESID 19 (E): N 128.105 128.105 128.571 -0.466 RESID 19 (E): HA 4.973 4.973 4.805 0.168 RESID 19 (E): C 175.135 175.135 175.331 -0.196 RESID 19 (E): CA 55.400 55.400 55.601 -0.201 RESID 19 (E): CB 29.316 29.316 30.039 -0.723 RESID 19 (E): H 8.241 8.241 8.763 -0.522 RESID 20 (L): N 127.206 127.206 127.023 0.183 RESID 20 (L): HA 4.215 4.215 4.696 -0.481 RESID 20 (L): C 177.531 177.531 177.057 0.474 RESID 20 (L): CA 53.206 53.206 53.292 -0.086 RESID 20 (L): CB 45.684 45.684 43.240 2.444 RESID 20 (L): H 8.563 8.563 8.322 0.241 RESID 21 (V): N 116.204 116.204 119.425 -3.221 RESID 21 (V): HA 4.014 4.014 3.918 0.096 RESID 21 (V): C 175.002 175.002 175.478 -0.476 RESID 21 (V): CA 65.334 65.334 64.583 0.751 RESID 21 (V): CB 31.927 31.927 32.686 -0.759 RESID 21 (V): H 8.094 8.094 8.452 -0.358 RESID 22 (D): N 114.375 114.375 117.037 -2.662 RESID 22 (D): HA 4.838 4.838 4.835 0.003 RESID 22 (D): C 174.536 174.536 174.773 -0.237 RESID 22 (D): CA 53.147 53.147 52.969 0.178 RESID 22 (D): CB 42.692 42.692 43.584 -0.892 RESID 22 (D): H 6.862 6.862 8.000 -1.138 RESID 23 (A): N 121.084 121.084 120.006 1.078 RESID 23 (A): HA 3.000 3.000 5.003 -2.003 RESID 23 (A): C 180.082 180.082 178.723 1.359 RESID 23 (A): CA 54.843 54.843 52.943 1.900 RESID 23 (A): CB 17.620 17.620 19.755 -2.135 RESID 23 (A): H 8.389 8.389 8.423 -0.034 RESID 24 (G): N 108.035 108.035 108.653 -0.618 RESID 24 (G): C 176.910 176.910 175.678 1.232 RESID 24 (G): CA 47.033 47.033 46.931 0.102 RESID 24 (G): H 8.391 8.391 8.391 -0.000 RESID 25 (T): N 120.237 120.237 115.803 4.434 RESID 25 (T): HA 4.000 4.000 4.172 -0.172 RESID 25 (T): C 176.555 176.555 176.703 -0.148 RESID 25 (T): CA 66.900 66.900 65.218 1.683 RESID 25 (T): CB 68.095 68.095 68.716 -0.621 RESID 25 (T): H 8.071 8.071 8.197 -0.126 RESID 26 (A): N 124.685 124.685 122.776 1.909 RESID 26 (A): HA 3.461 3.461 4.222 -0.761 RESID 26 (A): C 175.734 175.734 179.014 -3.280 RESID 26 (A): CA 52.843 52.843 54.541 -1.698 RESID 26 (A): CB 17.402 17.402 18.191 -0.788 RESID 26 (A): H 7.444 7.444 8.181 -0.737 RESID 27 (E): N 119.278 119.278 118.697 0.581 RESID 27 (E): HA 2.797 2.797 4.064 -1.267 RESID 27 (E): C 177.131 177.131 178.864 -1.733 RESID 27 (E): CA 60.137 60.137 59.081 1.056 RESID 27 (E): CB 29.227 29.227 29.282 -0.055 RESID 27 (E): H 8.121 8.121 7.691 0.430 RESID 28 (K): N 115.377 115.377 120.272 -4.895 RESID 28 (K): HA 3.640 3.640 4.097 -0.457 RESID 28 (K): C 178.640 178.640 178.796 -0.156 RESID 28 (K): CA 59.851 59.851 59.228 0.623 RESID 28 (K): CB 32.406 32.406 32.683 -0.277 RESID 28 (K): H 6.847 6.847 8.380 -1.533 RESID 29 (Y): N 119.713 119.713 120.512 -0.799 RESID 29 (Y): HA 4.109 4.109 4.072 0.037 RESID 29 (Y): C 177.619 177.619 178.005 -0.386 RESID 29 (Y): CA 61.273 61.273 62.027 -0.754 RESID 29 (Y): CB 37.974 37.974 38.425 -0.452 RESID 29 (Y): H 7.358 7.358 7.749 -0.391 RESID 30 (F): N 117.565 117.565 117.152 0.413 RESID 30 (F): HA 4.507 4.507 4.214 0.293 RESID 30 (F): C 178.507 178.507 177.931 0.576 RESID 30 (F): CA 57.562 57.562 60.985 -3.423 RESID 30 (F): CB 37.623 37.623 38.635 -1.012 RESID 30 (F): H 8.601 8.601 7.953 0.648 RESID 31 (K): N 121.534 121.534 120.385 1.149 RESID 31 (K): HA 4.018 4.018 4.207 -0.189 RESID 31 (K): C 178.751 178.751 179.098 -0.347 RESID 31 (K): CA 59.959 59.959 59.474 0.485 RESID 31 (K): CB 31.704 31.704 32.175 -0.471 RESID 31 (K): H 8.310 8.310 7.520 0.790 RESID 32 (L): N 118.368 118.368 121.016 -2.648 RESID 32 (L): HA 4.126 4.126 3.971 0.155 RESID 32 (L): C 180.636 180.636 178.610 2.026 RESID 32 (L): CA 58.090 58.090 58.415 -0.325 RESID 32 (L): CB 41.297 41.297 42.008 -0.711 RESID 32 (L): H 6.890 6.890 7.880 -0.990 RESID 33 (I): N 118.866 118.866 119.546 -0.680 RESID 33 (I): HA 3.697 3.697 3.589 0.108 RESID 33 (I): C 178.485 178.485 177.227 1.258 RESID 33 (I): CA 63.884 63.884 63.872 0.012 RESID 33 (I): CB 37.514 37.514 37.809 -0.295 RESID 33 (I): H 6.985 6.985 7.698 -0.713 RESID 34 (A): N 121.160 121.160 120.670 0.490 RESID 34 (A): HA 3.939 3.939 3.970 -0.031 RESID 34 (A): C 179.372 179.372 179.523 -0.151 RESID 34 (A): CA 55.233 55.233 55.332 -0.099 RESID 34 (A): CB 18.674 18.674 18.174 0.500 RESID 34 (A): H 8.312 8.312 8.099 0.213 RESID 35 (N): N 116.166 116.166 115.589 0.577 RESID 35 (N): HA 4.586 4.586 4.657 -0.071 RESID 35 (N): C 173.871 173.871 175.919 -2.048 RESID 35 (N): CA 55.695 55.695 55.099 0.596 RESID 35 (N): CB 38.131 38.131 38.303 -0.172 RESID 35 (N): H 8.222 8.222 8.007 0.215 RESID 36 (A): N 121.269 121.269 121.297 -0.028 RESID 36 (A): HA 4.280 4.280 4.401 -0.121 RESID 36 (A): C 178.507 178.507 178.475 0.032 RESID 36 (A): CA 54.083 54.083 53.270 0.813 RESID 36 (A): CB 18.911 18.911 19.264 -0.353 RESID 36 (A): H 7.397 7.397 7.483 -0.086 RESID 37 (K): N 116.114 116.114 119.108 -2.994 RESID 37 (K): HA 4.306 4.306 4.251 0.055 RESID 37 (K): C 175.401 175.401 176.870 -1.469 RESID 37 (K): CA 56.263 56.263 57.813 -1.550 RESID 37 (K): CB 33.931 33.931 33.475 0.456 RESID 37 (K): H 7.371 7.371 8.444 -1.073 RESID 38 (T): N 113.187 113.187 110.531 2.656 RESID 38 (T): HA 4.300 4.300 4.490 -0.190 RESID 38 (T): C 173.139 173.139 172.209 0.930 RESID 38 (T): CA 61.530 61.530 61.767 -0.237 RESID 38 (T): CB 69.468 69.468 70.545 -1.077 RESID 38 (T): H 7.812 7.812 7.825 -0.013 RESID 39 (V): N 122.490 122.490 123.727 -1.237 RESID 39 (V): HA 4.252 4.252 4.273 -0.021 RESID 39 (V): C 174.869 174.869 173.635 1.234 RESID 39 (V): CA 62.510 62.510 62.882 -0.372 RESID 39 (V): CB 32.661 32.661 33.380 -0.719 RESID 39 (V): H 8.091 8.091 8.297 -0.206 RESID 40 (E): N 124.998 124.998 127.493 -2.495 RESID 40 (E): HA 4.544 4.544 4.510 0.034 RESID 40 (E): C 174.913 174.913 175.216 -0.303 RESID 40 (E): CA 55.397 55.397 56.696 -1.299 RESID 40 (E): CB 30.497 30.497 30.228 0.269 RESID 40 (E): H 8.479 8.479 8.795 -0.316 RESID 41 (G): N 107.295 107.295 107.713 -0.418 RESID 41 (G): C 174.558 174.558 173.044 1.514 RESID 41 (G): CA 45.301 45.301 45.071 0.230 RESID 41 (G): H 7.868 7.868 8.013 -0.145 RESID 42 (V): N 120.789 120.789 121.384 -0.595 RESID 42 (V): HA 4.384 4.384 4.516 -0.132 RESID 42 (V): C 176.399 176.399 174.646 1.753 RESID 42 (V): CA 62.467 62.467 61.067 1.400 RESID 42 (V): CB 33.393 33.393 34.029 -0.636 RESID 42 (V): H 8.087 8.087 7.832 0.255 RESID 43 (W): N 130.892 130.892 127.713 3.179 RESID 43 (W): HA 5.248 5.248 4.840 0.408 RESID 43 (W): C 176.821 176.821 176.044 0.777 RESID 43 (W): CA 58.026 58.026 57.470 0.556 RESID 43 (W): CB 29.775 29.775 30.875 -1.100 RESID 43 (W): H 9.224 9.224 8.543 0.681 RESID 44 (T): N 114.739 114.739 117.372 -2.633 RESID 44 (T): HA 4.802 4.802 4.835 -0.033 RESID 44 (T): C 171.963 171.963 172.189 -0.226 RESID 44 (T): CA 60.996 60.996 60.934 0.062 RESID 44 (T): CB 72.649 72.649 71.300 1.349 RESID 44 (T): H 9.093 9.093 9.254 -0.161 RESID 45 (Y): N 121.068 121.068 125.876 -4.808 RESID 45 (Y): HA 5.004 5.004 5.013 -0.009 RESID 45 (Y): C 173.472 173.472 173.746 -0.274 RESID 45 (Y): CA 57.084 57.084 56.931 0.152 RESID 45 (Y): CB 41.234 41.234 41.529 -0.295 RESID 45 (Y): H 8.474 8.474 8.656 -0.182 RESID 46 (K): N 128.497 128.497 125.161 3.336 RESID 46 (K): HA 4.333 4.333 4.455 -0.122 RESID 46 (K): C 174.847 174.847 174.639 0.208 RESID 46 (K): CA 53.972 53.972 54.396 -0.424 RESID 46 (K): CB 33.847 33.847 34.610 -0.763 RESID 46 (K): H 7.144 7.144 8.391 -1.247 RESID 47 (D): N 126.400 126.400 121.021 5.379 RESID 47 (D): HA 4.004 4.004 4.536 -0.532 RESID 47 (D): C 179.191 179.191 175.831 3.360 RESID 47 (D): CA 57.428 57.428 53.661 3.767 RESID 47 (D): CB 42.288 42.288 41.007 1.281 RESID 47 (D): H 8.513 8.513 8.530 -0.017 RESID 48 (E): N 118.126 118.126 121.330 -3.204 RESID 48 (E): HA 4.073 4.073 4.237 -0.164 RESID 48 (E): C 176.976 176.976 175.786 1.190 RESID 48 (E): CA 60.040 60.040 55.490 4.550 RESID 48 (E): CB 28.657 28.657 27.444 1.213 RESID 48 (E): H 9.618 9.618 8.209 1.409 RESID 49 (I): N 105.335 105.335 118.050 -12.715 RESID 49 (I): HA 4.619 4.619 3.630 0.989 RESID 49 (I): C 175.290 175.290 174.304 0.986 RESID 49 (I): CA 60.389 60.389 61.024 -0.635 RESID 49 (I): CB 38.341 38.341 34.811 3.530 RESID 49 (I): H 6.187 6.187 8.224 -2.037 RESID 50 (K): N 124.144 124.144 117.131 7.013 RESID 50 (K): HA 4.173 4.173 3.701 0.472 RESID 50 (K): C 174.159 174.159 174.660 -0.501 RESID 50 (K): CA 55.916 55.916 57.081 -1.165 RESID 50 (K): CB 29.349 29.349 30.236 -0.887 RESID 50 (K): H 7.659 7.659 8.485 -0.826 RESID 51 (T): N 109.166 109.166 118.091 -8.925 RESID 51 (T): HA 5.650 5.650 5.026 0.624 RESID 51 (T): C 173.405 173.405 172.703 0.702 RESID 51 (T): CA 62.262 62.262 61.712 0.550 RESID 51 (T): CB 73.271 73.271 70.488 2.783 RESID 51 (T): H 6.843 6.843 7.260 -0.417 RESID 52 (F): N 130.917 130.917 127.307 3.610 RESID 52 (F): HA 5.559 5.559 4.883 0.676 RESID 52 (F): C 173.627 173.627 174.579 -0.952 RESID 52 (F): CA 57.270 57.270 57.888 -0.618 RESID 52 (F): CB 42.155 42.155 41.620 0.535 RESID 52 (F): H 10.025 10.025 8.526 1.499 RESID 53 (T): N 117.627 117.627 112.445 5.182 RESID 53 (T): HA 5.217 5.217 4.730 0.487 RESID 53 (T): C 171.586 171.586 172.567 -0.981 RESID 53 (T): CA 61.724 61.724 60.933 0.791 RESID 53 (T): CB 70.567 70.567 71.456 -0.889 RESID 53 (T): H 8.927 8.927 9.414 -0.487 RESID 54 (V): N 124.587 124.587 124.213 0.374 RESID 54 (V): HA 4.427 4.427 3.903 0.524 RESID 54 (V): C 172.873 172.873 174.946 -2.073 RESID 54 (V): CA 59.619 59.619 60.815 -1.196 RESID 54 (V): CB 32.662 32.662 32.323 0.339 RESID 54 (V): H 8.302 8.302 8.122 0.180 RESID 55 (T): N 124.116 124.116 124.386 -0.270 RESID 55 (T): HA 4.769 4.769 5.194 -0.425 RESID 55 (T): C 173.294 173.294 173.513 -0.219 RESID 55 (T): CA 61.698 61.698 60.809 0.890 RESID 55 (T): CB 71.382 71.382 70.636 0.746 RESID 55 (T): H 8.229 8.229 8.164 0.065 N HA C CA CB H RESID 3 (Y): -0.347 0.265 -1.200 -0.104 0.459 0.210 RESID 4 (K): -4.263 -0.029 -1.896 0.129 -1.131 0.146 RESID 5 (L): 3.254 -0.395 -0.383 -1.135 -2.371 0.202 RESID 6 (I): 2.725 -0.496 -0.830 0.188 -0.952 0.773 RESID 7 (L): -2.784 -0.273 -1.745 -0.485 -2.269 0.392 RESID 8 (N): 3.823 -0.122 0.486 -1.164 -3.428 -0.357 RESID 9 (L): -1.062 -0.297 -0.099 0.020 -1.044 -1.602 RESID 10 (K): -1.947 0.068 2.581 0.398 0.985 -0.127 RESID 11 (Q): -6.302 -0.065 -0.899 0.012 -2.170 -0.143 RESID 12 (A): -4.992 0.032 -1.914 -0.203 1.739 -1.012 RESID 13 (K): -3.922 0.078 0.349 0.082 -2.248 -0.220 RESID 14 (E): -0.486 0.181 -1.766 -0.234 1.880 -0.741 RESID 15 (E): -0.577 0.088 -0.736 -1.115 1.152 -0.170 RESID 16 (A): -0.533 0.017 -0.451 -0.640 0.612 0.587 RESID 17 (I): 1.575 -0.151 0.850 -0.118 0.424 -0.038 RESID 18 (K): 1.548 -0.250 -2.291 -0.342 2.425 -0.209 RESID 19 (E): -0.466 0.168 -0.196 -0.201 -0.723 -0.522 RESID 20 (L): 0.183 -0.481 0.474 -0.086 2.444 0.241 RESID 21 (V): -3.221 0.096 -0.476 0.751 -0.759 -0.358 RESID 22 (D): -2.662 0.003 -0.237 0.178 -0.892 -1.138 RESID 23 (A): 1.078 -2.003 1.359 1.900 -2.135 -0.034 RESID 24 (G): -0.618 ----- 1.232 0.102 ----- -0.000 RESID 25 (T): 4.434 -0.172 -0.148 1.683 -0.621 -0.126 RESID 26 (A): 1.909 -0.761 -3.280 -1.698 -0.788 -0.737 RESID 27 (E): 0.581 -1.267 -1.733 1.056 -0.055 0.430 RESID 28 (K): -4.895 -0.457 -0.156 0.623 -0.277 -1.533 RESID 29 (Y): -0.799 0.037 -0.386 -0.754 -0.452 -0.391 RESID 30 (F): 0.413 0.293 0.576 -3.423 -1.012 0.648 RESID 31 (K): 1.149 -0.189 -0.347 0.485 -0.471 0.790 RESID 32 (L): -2.648 0.155 2.026 -0.325 -0.711 -0.990 RESID 33 (I): -0.680 0.108 1.258 0.012 -0.295 -0.713 RESID 34 (A): 0.490 -0.031 -0.151 -0.099 0.500 0.213 RESID 35 (N): 0.577 -0.071 -2.048 0.596 -0.172 0.215 RESID 36 (A): -0.028 -0.121 0.032 0.813 -0.353 -0.086 RESID 37 (K): -2.994 0.055 -1.469 -1.550 0.456 -1.073 RESID 38 (T): 2.656 -0.190 0.930 -0.237 -1.077 -0.013 RESID 39 (V): -1.237 -0.021 1.234 -0.372 -0.719 -0.206 RESID 40 (E): -2.495 0.034 -0.303 -1.299 0.269 -0.316 RESID 41 (G): -0.418 ----- 1.514 0.230 ----- -0.145 RESID 42 (V): -0.595 -0.132 1.753 1.400 -0.636 0.255 RESID 43 (W): 3.179 0.408 0.777 0.556 -1.100 0.681 RESID 44 (T): -2.633 -0.033 -0.226 0.062 1.349 -0.161 RESID 45 (Y): -4.808 -0.009 -0.274 0.152 -0.295 -0.182 RESID 46 (K): 3.336 -0.122 0.208 -0.424 -0.763 -1.247 RESID 47 (D): 5.379 -0.532 3.360 3.767 1.281 -0.017 RESID 48 (E): -3.204 -0.164 1.190 4.550 1.213 1.409 RESID 49 (I): -12.715 0.989 0.986 -0.635 3.530 -2.037 RESID 50 (K): 7.013 0.472 -0.501 -1.165 -0.887 -0.826 RESID 51 (T): -8.925 0.624 0.702 0.550 2.783 -0.417 RESID 52 (F): 3.610 0.676 -0.952 -0.618 0.535 1.499 RESID 53 (T): 5.182 0.487 -0.981 0.791 -0.889 -0.487 RESID 54 (V): 0.374 0.524 -2.073 -1.196 0.339 0.180 RESID 55 (T): -0.270 -0.425 -0.219 0.890 0.746 0.065 DATA CS_STAT_INFO N RMS: 3.610 ppm Count: 54 Average Difference: 0.433 +/- 3.618 ppm DATA CS_STAT_INFO HA RMS: 0.459 ppm Count: 52 Average Difference: 0.066 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 1.307 ppm Count: 54 Average Difference: 0.148 +/- 1.310 ppm DATA CS_STAT_INFO CA RMS: 1.217 ppm Count: 54 Average Difference: -0.075 +/- 1.226 ppm DATA CS_STAT_INFO CB RMS: 1.380 ppm Count: 52 Average Difference: 0.131 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.698 ppm Count: 54 Average Difference: 0.171 +/- 0.683 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 116.420 7.480 RESID 2 (T): HA 4.311 4.311 4.462 -0.151 RESID 2 (T): C 172.130 172.130 173.389 -1.259 RESID 2 (T): CA 63.855 63.855 63.226 0.629 RESID 2 (T): CB 68.688 68.688 69.146 -0.458 RESID 2 (T): H 8.670 8.670 8.266 0.404 RESID 3 (Y): N 127.206 127.206 128.752 -1.546 RESID 3 (Y): HA 5.361 5.361 5.200 0.161 RESID 3 (Y): C 173.427 173.427 174.272 -0.845 RESID 3 (Y): CA 57.953 57.953 57.736 0.217 RESID 3 (Y): CB 43.108 43.108 42.167 0.941 RESID 3 (Y): H 8.657 8.657 8.638 0.019 RESID 4 (K): N 120.377 120.377 124.584 -4.207 RESID 4 (K): HA 5.401 5.401 5.498 -0.097 RESID 4 (K): C 172.296 172.296 174.561 -2.265 RESID 4 (K): CA 54.660 54.660 54.210 0.450 RESID 4 (K): CB 35.950 35.950 36.688 -0.738 RESID 4 (K): H 8.599 8.599 8.339 0.260 RESID 5 (L): N 126.484 126.484 121.378 5.106 RESID 5 (L): HA 5.023 5.023 5.369 -0.346 RESID 5 (L): C 174.359 174.359 174.983 -0.624 RESID 5 (L): CA 52.537 52.537 53.678 -1.141 RESID 5 (L): CB 44.162 44.162 46.755 -2.592 RESID 5 (L): H 8.781 8.781 8.005 0.776 RESID 6 (I): N 126.235 126.235 122.883 3.352 RESID 6 (I): HA 4.368 4.368 4.887 -0.519 RESID 6 (I): C 173.982 173.982 174.568 -0.586 RESID 6 (I): CA 60.462 60.462 60.317 0.145 RESID 6 (I): CB 38.716 38.716 39.728 -1.012 RESID 6 (I): H 8.895 8.895 8.098 0.797 RESID 7 (L): N 125.986 125.986 127.403 -1.417 RESID 7 (L): HA 4.397 4.397 4.767 -0.370 RESID 7 (L): C 173.915 173.915 175.835 -1.920 RESID 7 (L): CA 53.629 53.629 52.782 0.847 RESID 7 (L): CB 41.312 41.312 42.000 -0.688 RESID 7 (L): H 8.627 8.627 7.560 1.067 RESID 8 (N): N 125.244 125.244 121.829 3.415 RESID 8 (N): HA 5.070 5.070 5.322 -0.252 RESID 8 (N): C 173.960 173.960 174.452 -0.492 RESID 8 (N): CA 51.813 51.813 52.658 -0.845 RESID 8 (N): CB 37.862 37.862 40.255 -2.393 RESID 8 (N): H 8.762 8.762 8.640 0.122 RESID 9 (L): N 121.294 121.294 121.490 -0.196 RESID 9 (L): HA 4.633 4.633 4.548 0.085 RESID 9 (L): C 176.821 176.821 177.677 -0.856 RESID 9 (L): CA 53.418 53.418 55.144 -1.726 RESID 9 (L): CB 41.422 41.422 42.086 -0.664 RESID 9 (L): H 7.409 7.409 7.648 -0.239 RESID 10 (K): N 120.567 120.567 119.341 1.226 RESID 10 (K): HA 3.936 3.936 4.041 -0.105 RESID 10 (K): C 179.217 179.217 178.162 1.055 RESID 10 (K): CA 59.712 59.712 58.901 0.811 RESID 10 (K): CB 31.806 31.806 32.395 -0.589 RESID 10 (K): H 8.935 8.935 8.212 0.723 RESID 11 (Q): N 112.875 112.875 115.761 -2.886 RESID 11 (Q): HA 4.311 4.311 4.331 -0.020 RESID 11 (Q): C 174.891 174.891 175.332 -0.441 RESID 11 (Q): CA 55.966 55.966 55.879 0.087 RESID 11 (Q): CB 29.158 29.158 30.024 -0.866 RESID 11 (Q): H 8.296 8.296 8.038 0.258 RESID 12 (A): N 119.661 119.661 123.345 -3.684 RESID 12 (A): HA 4.325 4.325 4.464 -0.139 RESID 12 (A): C 173.760 173.760 175.911 -2.151 RESID 12 (A): CA 52.509 52.509 51.525 0.984 RESID 12 (A): CB 21.412 21.412 20.300 1.112 RESID 12 (A): H 6.849 6.849 7.832 -0.983 RESID 13 (K): N 119.342 119.342 118.298 1.044 RESID 13 (K): HA 5.271 5.271 4.581 0.690 RESID 13 (K): C 175.801 175.801 175.462 0.339 RESID 13 (K): CA 55.135 55.135 55.329 -0.194 RESID 13 (K): CB 33.692 33.692 33.734 -0.042 RESID 13 (K): H 8.050 8.050 8.259 -0.209 RESID 14 (E): N 123.266 123.266 121.006 2.260 RESID 14 (E): HA 4.739 4.739 4.583 0.156 RESID 14 (E): C 173.316 173.316 174.728 -1.412 RESID 14 (E): CA 54.842 54.842 55.237 -0.395 RESID 14 (E): CB 34.360 34.360 32.818 1.542 RESID 14 (E): H 8.327 8.327 8.963 -0.636 RESID 15 (E): N 119.898 119.898 119.290 0.608 RESID 15 (E): HA 5.509 5.509 5.555 -0.046 RESID 15 (E): C 174.270 174.270 175.379 -1.109 RESID 15 (E): CA 54.655 54.655 55.298 -0.643 RESID 15 (E): CB 34.031 34.031 33.271 0.760 RESID 15 (E): H 8.386 8.386 8.563 -0.177 RESID 16 (A): N 125.415 125.415 125.075 0.340 RESID 16 (A): HA 4.874 4.874 4.812 0.062 RESID 16 (A): C 174.403 174.403 175.389 -0.986 RESID 16 (A): CA 51.364 51.364 51.963 -0.599 RESID 16 (A): CB 22.496 22.496 21.409 1.087 RESID 16 (A): H 8.911 8.911 8.294 0.617 RESID 17 (I): N 117.476 117.476 119.989 -2.513 RESID 17 (I): HA 5.468 5.468 4.780 0.688 RESID 17 (I): C 175.712 175.712 174.996 0.716 RESID 17 (I): CA 59.873 59.873 60.594 -0.721 RESID 17 (I): CB 42.163 42.163 39.255 2.908 RESID 17 (I): H 8.329 8.329 8.407 -0.078 RESID 18 (K): N 125.884 125.884 128.847 -2.963 RESID 18 (K): HA 4.420 4.420 4.602 -0.182 RESID 18 (K): C 172.873 172.873 174.757 -1.884 RESID 18 (K): CA 55.119 55.119 55.469 -0.350 RESID 18 (K): CB 37.230 37.230 34.926 2.304 RESID 18 (K): H 9.050 9.050 9.201 -0.151 RESID 19 (E): N 128.105 128.105 125.715 2.390 RESID 19 (E): HA 4.973 4.973 5.052 -0.079 RESID 19 (E): C 175.135 175.135 174.685 0.450 RESID 19 (E): CA 55.400 55.400 55.362 0.038 RESID 19 (E): CB 29.316 29.316 30.421 -1.105 RESID 19 (E): H 8.241 8.241 8.628 -0.387 RESID 20 (L): N 127.206 127.206 126.493 0.713 RESID 20 (L): HA 4.215 4.215 4.580 -0.365 RESID 20 (L): C 177.531 177.531 176.892 0.639 RESID 20 (L): CA 53.206 53.206 54.130 -0.924 RESID 20 (L): CB 45.684 45.684 44.138 1.546 RESID 20 (L): H 8.563 8.563 8.322 0.241 RESID 21 (V): N 116.204 116.204 117.330 -1.126 RESID 21 (V): HA 4.014 4.014 4.310 -0.296 RESID 21 (V): C 175.002 175.002 174.616 0.386 RESID 21 (V): CA 65.334 65.334 62.499 2.835 RESID 21 (V): CB 31.927 31.927 31.439 0.488 RESID 21 (V): H 8.094 8.094 8.308 -0.214 RESID 22 (D): N 114.375 114.375 119.696 -5.321 RESID 22 (D): HA 4.838 4.838 4.659 0.179 RESID 22 (D): C 174.536 174.536 175.577 -1.041 RESID 22 (D): CA 53.147 53.147 54.560 -1.413 RESID 22 (D): CB 42.692 42.692 43.882 -1.190 RESID 22 (D): H 6.862 6.862 7.490 -0.628 RESID 23 (A): N 121.084 121.084 126.606 -5.522 RESID 23 (A): HA 3.000 3.000 4.633 -1.633 RESID 23 (A): C 180.082 180.082 178.379 1.703 RESID 23 (A): CA 54.843 54.843 54.230 0.613 RESID 23 (A): CB 17.620 17.620 19.595 -1.975 RESID 23 (A): H 8.389 8.389 8.699 -0.310 RESID 24 (G): N 108.035 108.035 107.509 0.526 RESID 24 (G): C 176.910 176.910 175.204 1.706 RESID 24 (G): CA 47.033 47.033 46.817 0.216 RESID 24 (G): H 8.391 8.391 8.275 0.116 RESID 25 (T): N 120.237 120.237 119.478 0.759 RESID 25 (T): HA 4.000 4.000 4.015 -0.015 RESID 25 (T): C 176.555 176.555 176.431 0.124 RESID 25 (T): CA 66.900 66.900 66.295 0.605 RESID 25 (T): CB 68.095 68.095 68.594 -0.499 RESID 25 (T): H 8.071 8.071 8.092 -0.021 RESID 26 (A): N 124.685 124.685 122.715 1.970 RESID 26 (A): HA 3.461 3.461 4.093 -0.632 RESID 26 (A): C 175.734 175.734 178.668 -2.934 RESID 26 (A): CA 52.843 52.843 55.245 -2.402 RESID 26 (A): CB 17.402 17.402 18.406 -1.004 RESID 26 (A): H 7.444 7.444 7.846 -0.402 RESID 27 (E): N 119.278 119.278 118.346 0.932 RESID 27 (E): HA 2.797 2.797 3.932 -1.135 RESID 27 (E): C 177.131 177.131 178.877 -1.746 RESID 27 (E): CA 60.137 60.137 59.157 0.980 RESID 27 (E): CB 29.227 29.227 29.023 0.204 RESID 27 (E): H 8.121 8.121 7.681 0.440 RESID 28 (K): N 115.377 115.377 120.489 -5.112 RESID 28 (K): HA 3.640 3.640 4.080 -0.440 RESID 28 (K): C 178.640 178.640 178.796 -0.156 RESID 28 (K): CA 59.851 59.851 59.171 0.680 RESID 28 (K): CB 32.406 32.406 32.653 -0.247 RESID 28 (K): H 6.847 6.847 7.611 -0.764 RESID 29 (Y): N 119.713 119.713 120.887 -1.174 RESID 29 (Y): HA 4.109 4.109 4.071 0.038 RESID 29 (Y): C 177.619 177.619 177.929 -0.310 RESID 29 (Y): CA 61.273 61.273 61.968 -0.695 RESID 29 (Y): CB 37.974 37.974 38.437 -0.463 RESID 29 (Y): H 7.358 7.358 7.808 -0.450 RESID 30 (F): N 117.565 117.565 117.787 -0.222 RESID 30 (F): HA 4.507 4.507 4.194 0.313 RESID 30 (F): C 178.507 178.507 177.903 0.604 RESID 30 (F): CA 57.562 57.562 60.796 -3.234 RESID 30 (F): CB 37.623 37.623 38.790 -1.167 RESID 30 (F): H 8.601 8.601 8.096 0.505 RESID 31 (K): N 121.534 121.534 119.613 1.921 RESID 31 (K): HA 4.018 4.018 4.101 -0.083 RESID 31 (K): C 178.751 178.751 179.118 -0.367 RESID 31 (K): CA 59.959 59.959 59.534 0.425 RESID 31 (K): CB 31.704 31.704 32.213 -0.509 RESID 31 (K): H 8.310 8.310 7.608 0.702 RESID 32 (L): N 118.368 118.368 121.422 -3.054 RESID 32 (L): HA 4.126 4.126 3.991 0.135 RESID 32 (L): C 180.636 180.636 178.347 2.289 RESID 32 (L): CA 58.090 58.090 58.084 0.006 RESID 32 (L): CB 41.297 41.297 41.993 -0.696 RESID 32 (L): H 6.890 6.890 7.904 -1.014 RESID 33 (I): N 118.866 118.866 119.751 -0.885 RESID 33 (I): HA 3.697 3.697 3.578 0.119 RESID 33 (I): C 178.485 178.485 177.500 0.985 RESID 33 (I): CA 63.884 63.884 63.737 0.147 RESID 33 (I): CB 37.514 37.514 37.660 -0.146 RESID 33 (I): H 6.985 6.985 7.775 -0.790 RESID 34 (A): N 121.160 121.160 121.265 -0.105 RESID 34 (A): HA 3.939 3.939 4.036 -0.097 RESID 34 (A): C 179.372 179.372 179.379 -0.007 RESID 34 (A): CA 55.233 55.233 55.548 -0.315 RESID 34 (A): CB 18.674 18.674 18.280 0.394 RESID 34 (A): H 8.312 8.312 8.383 -0.071 RESID 35 (N): N 116.166 116.166 116.219 -0.053 RESID 35 (N): HA 4.586 4.586 4.658 -0.072 RESID 35 (N): C 173.871 173.871 176.979 -3.108 RESID 35 (N): CA 55.695 55.695 55.547 0.148 RESID 35 (N): CB 38.131 38.131 38.139 -0.008 RESID 35 (N): H 8.222 8.222 7.570 0.652 RESID 36 (A): N 121.269 121.269 121.123 0.146 RESID 36 (A): HA 4.280 4.280 4.279 0.001 RESID 36 (A): C 178.507 178.507 178.636 -0.129 RESID 36 (A): CA 54.083 54.083 53.586 0.497 RESID 36 (A): CB 18.911 18.911 18.942 -0.031 RESID 36 (A): H 7.397 7.397 7.854 -0.457 RESID 37 (K): N 116.114 116.114 118.298 -2.184 RESID 37 (K): HA 4.306 4.306 4.245 0.061 RESID 37 (K): C 175.401 175.401 177.321 -1.920 RESID 37 (K): CA 56.263 56.263 57.928 -1.665 RESID 37 (K): CB 33.931 33.931 33.413 0.518 RESID 37 (K): H 7.371 7.371 7.957 -0.586 RESID 38 (T): N 113.187 113.187 111.876 1.311 RESID 38 (T): HA 4.300 4.300 4.586 -0.286 RESID 38 (T): C 173.139 173.139 173.251 -0.112 RESID 38 (T): CA 61.530 61.530 61.553 -0.023 RESID 38 (T): CB 69.468 69.468 70.749 -1.281 RESID 38 (T): H 7.812 7.812 7.902 -0.090 RESID 39 (V): N 122.490 122.490 118.294 4.196 RESID 39 (V): HA 4.252 4.252 4.579 -0.327 RESID 39 (V): C 174.869 174.869 175.047 -0.178 RESID 39 (V): CA 62.510 62.510 63.071 -0.561 RESID 39 (V): CB 32.661 32.661 33.174 -0.513 RESID 39 (V): H 8.091 8.091 8.263 -0.172 RESID 40 (E): N 124.998 124.998 123.976 1.022 RESID 40 (E): HA 4.544 4.544 4.568 -0.024 RESID 40 (E): C 174.913 174.913 175.952 -1.039 RESID 40 (E): CA 55.397 55.397 56.285 -0.888 RESID 40 (E): CB 30.497 30.497 30.312 0.184 RESID 40 (E): H 8.479 8.479 8.599 -0.120 RESID 41 (G): N 107.295 107.295 108.081 -0.786 RESID 41 (G): C 174.558 174.558 173.242 1.316 RESID 41 (G): CA 45.301 45.301 44.663 0.638 RESID 41 (G): H 7.868 7.868 7.972 -0.104 RESID 42 (V): N 120.789 120.789 120.508 0.281 RESID 42 (V): HA 4.384 4.384 4.507 -0.123 RESID 42 (V): C 176.399 176.399 174.507 1.892 RESID 42 (V): CA 62.467 62.467 60.626 1.841 RESID 42 (V): CB 33.393 33.393 34.460 -1.067 RESID 42 (V): H 8.087 8.087 7.854 0.233 RESID 43 (W): N 130.892 130.892 127.228 3.664 RESID 43 (W): HA 5.248 5.248 4.958 0.290 RESID 43 (W): C 176.821 176.821 176.040 0.781 RESID 43 (W): CA 58.026 58.026 56.521 1.505 RESID 43 (W): CB 29.775 29.775 30.631 -0.856 RESID 43 (W): H 9.224 9.224 8.430 0.794 RESID 44 (T): N 114.739 114.739 119.498 -4.759 RESID 44 (T): HA 4.802 4.802 4.802 0.000 RESID 44 (T): C 171.963 171.963 172.619 -0.656 RESID 44 (T): CA 60.996 60.996 59.706 1.290 RESID 44 (T): CB 72.649 72.649 71.370 1.279 RESID 44 (T): H 9.093 9.093 8.394 0.699 RESID 45 (Y): N 121.068 121.068 124.249 -3.181 RESID 45 (Y): HA 5.004 5.004 4.717 0.287 RESID 45 (Y): C 173.472 173.472 173.890 -0.418 RESID 45 (Y): CA 57.084 57.084 56.610 0.474 RESID 45 (Y): CB 41.234 41.234 41.911 -0.677 RESID 45 (Y): H 8.474 8.474 8.532 -0.058 RESID 46 (K): N 128.497 128.497 124.095 4.402 RESID 46 (K): HA 4.333 4.333 4.319 0.014 RESID 46 (K): C 174.847 174.847 174.797 0.050 RESID 46 (K): CA 53.972 53.972 54.895 -0.923 RESID 46 (K): CB 33.847 33.847 34.434 -0.587 RESID 46 (K): H 7.144 7.144 7.399 -0.255 RESID 47 (D): N 126.400 126.400 124.235 2.165 RESID 47 (D): HA 4.004 4.004 4.398 -0.394 RESID 47 (D): C 179.191 179.191 175.880 3.311 RESID 47 (D): CA 57.428 57.428 53.992 3.436 RESID 47 (D): CB 42.288 42.288 40.248 2.039 RESID 47 (D): H 8.513 8.513 8.690 -0.177 RESID 48 (E): N 118.126 118.126 119.034 -0.908 RESID 48 (E): HA 4.073 4.073 4.289 -0.216 RESID 48 (E): C 176.976 176.976 176.931 0.045 RESID 48 (E): CA 60.040 60.040 57.669 2.371 RESID 48 (E): CB 28.657 28.657 30.616 -1.959 RESID 48 (E): H 9.618 9.618 8.435 1.183 RESID 49 (I): N 105.335 105.335 113.840 -8.505 RESID 49 (I): HA 4.619 4.619 4.246 0.373 RESID 49 (I): C 175.290 175.290 174.371 0.919 RESID 49 (I): CA 60.389 60.389 59.702 0.687 RESID 49 (I): CB 38.341 38.341 38.022 0.320 RESID 49 (I): H 6.187 6.187 7.707 -1.520 RESID 50 (K): N 124.144 124.144 118.708 5.436 RESID 50 (K): HA 4.173 4.173 3.662 0.511 RESID 50 (K): C 174.159 174.159 174.425 -0.266 RESID 50 (K): CA 55.916 55.916 56.812 -0.896 RESID 50 (K): CB 29.349 29.349 29.255 0.094 RESID 50 (K): H 7.659 7.659 8.254 -0.595 RESID 51 (T): N 109.166 109.166 111.800 -2.634 RESID 51 (T): HA 5.650 5.650 5.291 0.359 RESID 51 (T): C 173.405 173.405 173.584 -0.179 RESID 51 (T): CA 62.262 62.262 60.781 1.481 RESID 51 (T): CB 73.271 73.271 70.750 2.521 RESID 51 (T): H 6.843 6.843 7.586 -0.743 RESID 52 (F): N 130.917 130.917 126.732 4.185 RESID 52 (F): HA 5.559 5.559 5.015 0.544 RESID 52 (F): C 173.627 173.627 174.641 -1.014 RESID 52 (F): CA 57.270 57.270 57.918 -0.648 RESID 52 (F): CB 42.155 42.155 42.014 0.141 RESID 52 (F): H 10.025 10.025 8.395 1.630 RESID 53 (T): N 117.627 117.627 112.713 4.914 RESID 53 (T): HA 5.217 5.217 4.618 0.599 RESID 53 (T): C 171.586 171.586 172.722 -1.136 RESID 53 (T): CA 61.724 61.724 60.736 0.987 RESID 53 (T): CB 70.567 70.567 71.699 -1.132 RESID 53 (T): H 8.927 8.927 9.130 -0.203 RESID 54 (V): N 124.587 124.587 122.867 1.720 RESID 54 (V): HA 4.427 4.427 3.957 0.470 RESID 54 (V): C 172.873 172.873 175.254 -2.381 RESID 54 (V): CA 59.619 59.619 60.692 -1.073 RESID 54 (V): CB 32.662 32.662 31.987 0.675 RESID 54 (V): H 8.302 8.302 8.129 0.173 RESID 55 (T): N 124.116 124.116 123.498 0.618 RESID 55 (T): HA 4.769 4.769 4.803 -0.034 RESID 55 (T): C 173.294 173.294 173.087 0.207 RESID 55 (T): CA 61.698 61.698 61.929 -0.231 RESID 55 (T): CB 71.382 71.382 70.302 1.080 RESID 55 (T): H 8.229 8.229 8.138 0.091 N HA C CA CB H RESID 3 (Y): -1.546 0.161 -0.845 0.217 0.941 0.019 RESID 4 (K): -4.207 -0.097 -2.265 0.450 -0.738 0.260 RESID 5 (L): 5.106 -0.346 -0.624 -1.141 -2.592 0.776 RESID 6 (I): 3.352 -0.519 -0.586 0.145 -1.012 0.797 RESID 7 (L): -1.417 -0.370 -1.920 0.847 -0.688 1.067 RESID 8 (N): 3.415 -0.252 -0.492 -0.845 -2.393 0.122 RESID 9 (L): -0.196 0.085 -0.856 -1.726 -0.664 -0.239 RESID 10 (K): 1.226 -0.105 1.055 0.811 -0.589 0.723 RESID 11 (Q): -2.886 -0.020 -0.441 0.087 -0.866 0.258 RESID 12 (A): -3.684 -0.139 -2.151 0.984 1.112 -0.983 RESID 13 (K): 1.044 0.690 0.339 -0.194 -0.042 -0.209 RESID 14 (E): 2.260 0.156 -1.412 -0.395 1.542 -0.636 RESID 15 (E): 0.608 -0.046 -1.109 -0.643 0.760 -0.177 RESID 16 (A): 0.340 0.062 -0.986 -0.599 1.087 0.617 RESID 17 (I): -2.513 0.688 0.716 -0.721 2.908 -0.078 RESID 18 (K): -2.963 -0.182 -1.884 -0.350 2.304 -0.151 RESID 19 (E): 2.390 -0.079 0.450 0.038 -1.105 -0.387 RESID 20 (L): 0.713 -0.365 0.639 -0.924 1.546 0.241 RESID 21 (V): -1.126 -0.296 0.386 2.835 0.488 -0.214 RESID 22 (D): -5.321 0.179 -1.041 -1.413 -1.190 -0.628 RESID 23 (A): -5.522 -1.633 1.703 0.613 -1.975 -0.310 RESID 24 (G): 0.526 ----- 1.706 0.216 ----- 0.116 RESID 25 (T): 0.759 -0.015 0.124 0.605 -0.499 -0.021 RESID 26 (A): 1.970 -0.632 -2.934 -2.402 -1.004 -0.402 RESID 27 (E): 0.932 -1.135 -1.746 0.980 0.204 0.440 RESID 28 (K): -5.112 -0.440 -0.156 0.680 -0.247 -0.764 RESID 29 (Y): -1.174 0.038 -0.310 -0.695 -0.463 -0.450 RESID 30 (F): -0.222 0.313 0.604 -3.234 -1.167 0.505 RESID 31 (K): 1.921 -0.083 -0.367 0.425 -0.509 0.702 RESID 32 (L): -3.054 0.135 2.289 0.006 -0.696 -1.014 RESID 33 (I): -0.885 0.119 0.985 0.147 -0.146 -0.790 RESID 34 (A): -0.105 -0.097 -0.007 -0.315 0.394 -0.071 RESID 35 (N): -0.053 -0.072 -3.108 0.148 -0.008 0.652 RESID 36 (A): 0.146 0.001 -0.129 0.497 -0.031 -0.457 RESID 37 (K): -2.184 0.061 -1.920 -1.665 0.518 -0.586 RESID 38 (T): 1.311 -0.286 -0.112 -0.023 -1.281 -0.090 RESID 39 (V): 4.196 -0.327 -0.178 -0.561 -0.513 -0.172 RESID 40 (E): 1.022 -0.024 -1.039 -0.888 0.184 -0.120 RESID 41 (G): -0.786 ----- 1.316 0.638 ----- -0.104 RESID 42 (V): 0.281 -0.123 1.892 1.841 -1.067 0.233 RESID 43 (W): 3.664 0.290 0.781 1.505 -0.856 0.794 RESID 44 (T): -4.759 0.000 -0.656 1.290 1.279 0.699 RESID 45 (Y): -3.181 0.287 -0.418 0.474 -0.677 -0.058 RESID 46 (K): 4.402 0.014 0.050 -0.923 -0.587 -0.255 RESID 47 (D): 2.165 -0.394 3.311 3.436 2.039 -0.177 RESID 48 (E): -0.908 -0.216 0.045 2.371 -1.959 1.183 RESID 49 (I): -8.505 0.373 0.919 0.687 0.320 -1.520 RESID 50 (K): 5.436 0.511 -0.266 -0.896 0.094 -0.595 RESID 51 (T): -2.634 0.359 -0.179 1.481 2.521 -0.743 RESID 52 (F): 4.185 0.544 -1.014 -0.648 0.141 1.630 RESID 53 (T): 4.914 0.599 -1.136 0.987 -1.132 -0.203 RESID 54 (V): 1.720 0.470 -2.381 -1.073 0.675 0.173 RESID 55 (T): 0.618 -0.034 0.207 -0.231 1.080 0.091 DATA CS_STAT_INFO N RMS: 3.151 ppm Count: 54 Average Difference: -0.059 +/- 3.180 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 52 Average Difference: 0.045 +/- 0.409 ppm DATA CS_STAT_INFO C RMS: 1.321 ppm Count: 54 Average Difference: 0.304 +/- 1.298 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 54 Average Difference: -0.066 +/- 1.197 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 52 Average Difference: 0.096 +/- 1.194 ppm DATA CS_STAT_INFO HN RMS: 0.595 ppm Count: 54 Average Difference: 0.002 +/- 0.600 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 114.775 9.125 RESID 2 (T): HA 4.311 4.311 4.471 -0.160 RESID 2 (T): C 172.130 172.130 174.035 -1.905 RESID 2 (T): CA 63.855 63.855 62.172 1.683 RESID 2 (T): CB 68.688 68.688 69.036 -0.348 RESID 2 (T): H 8.670 8.670 8.482 0.188 RESID 3 (Y): N 127.206 127.206 126.777 0.429 RESID 3 (Y): HA 5.361 5.361 5.128 0.233 RESID 3 (Y): C 173.427 173.427 174.732 -1.305 RESID 3 (Y): CA 57.953 57.953 57.728 0.225 RESID 3 (Y): CB 43.108 43.108 42.751 0.357 RESID 3 (Y): H 8.657 8.657 9.135 -0.478 RESID 4 (K): N 120.377 120.377 122.231 -1.854 RESID 4 (K): HA 5.401 5.401 5.473 -0.072 RESID 4 (K): C 172.296 172.296 174.620 -2.324 RESID 4 (K): CA 54.660 54.660 54.809 -0.149 RESID 4 (K): CB 35.950 35.950 36.469 -0.519 RESID 4 (K): H 8.599 8.599 8.259 0.340 RESID 5 (L): N 126.484 126.484 121.851 4.633 RESID 5 (L): HA 5.023 5.023 5.292 -0.269 RESID 5 (L): C 174.359 174.359 174.942 -0.583 RESID 5 (L): CA 52.537 52.537 53.270 -0.733 RESID 5 (L): CB 44.162 44.162 46.470 -2.308 RESID 5 (L): H 8.781 8.781 8.336 0.445 RESID 6 (I): N 126.235 126.235 122.051 4.184 RESID 6 (I): HA 4.368 4.368 5.262 -0.894 RESID 6 (I): C 173.982 173.982 174.555 -0.573 RESID 6 (I): CA 60.462 60.462 59.735 0.727 RESID 6 (I): CB 38.716 38.716 39.160 -0.444 RESID 6 (I): H 8.895 8.895 8.499 0.396 RESID 7 (L): N 125.986 125.986 123.092 2.894 RESID 7 (L): HA 4.397 4.397 4.804 -0.407 RESID 7 (L): C 173.915 173.915 174.746 -0.831 RESID 7 (L): CA 53.629 53.629 52.507 1.122 RESID 7 (L): CB 41.312 41.312 43.576 -2.264 RESID 7 (L): H 8.627 8.627 7.782 0.845 RESID 8 (N): N 125.244 125.244 119.028 6.216 RESID 8 (N): HA 5.070 5.070 5.275 -0.205 RESID 8 (N): C 173.960 173.960 175.264 -1.304 RESID 8 (N): CA 51.813 51.813 52.633 -0.820 RESID 8 (N): CB 37.862 37.862 41.158 -3.296 RESID 8 (N): H 8.762 8.762 8.599 0.163 RESID 9 (L): N 121.294 121.294 124.999 -3.705 RESID 9 (L): HA 4.633 4.633 4.629 0.004 RESID 9 (L): C 176.821 176.821 177.803 -0.982 RESID 9 (L): CA 53.418 53.418 55.595 -2.177 RESID 9 (L): CB 41.422 41.422 41.960 -0.538 RESID 9 (L): H 7.409 7.409 7.829 -0.420 RESID 10 (K): N 120.567 120.567 119.870 0.697 RESID 10 (K): HA 3.936 3.936 4.061 -0.125 RESID 10 (K): C 179.217 179.217 177.783 1.434 RESID 10 (K): CA 59.712 59.712 58.936 0.776 RESID 10 (K): CB 31.806 31.806 32.726 -0.920 RESID 10 (K): H 8.935 8.935 8.075 0.860 RESID 11 (Q): N 112.875 112.875 116.179 -3.304 RESID 11 (Q): HA 4.311 4.311 4.333 -0.022 RESID 11 (Q): C 174.891 174.891 174.487 0.404 RESID 11 (Q): CA 55.966 55.966 55.857 0.109 RESID 11 (Q): CB 29.158 29.158 29.948 -0.790 RESID 11 (Q): H 8.296 8.296 7.974 0.322 RESID 12 (A): N 119.661 119.661 122.901 -3.240 RESID 12 (A): HA 4.325 4.325 4.529 -0.204 RESID 12 (A): C 173.760 173.760 176.195 -2.435 RESID 12 (A): CA 52.509 52.509 51.311 1.198 RESID 12 (A): CB 21.412 21.412 20.428 0.984 RESID 12 (A): H 6.849 6.849 7.908 -1.059 RESID 13 (K): N 119.342 119.342 119.278 0.064 RESID 13 (K): HA 5.271 5.271 4.379 0.892 RESID 13 (K): C 175.801 175.801 175.567 0.234 RESID 13 (K): CA 55.135 55.135 55.422 -0.287 RESID 13 (K): CB 33.692 33.692 33.429 0.263 RESID 13 (K): H 8.050 8.050 8.231 -0.181 RESID 14 (E): N 123.266 123.266 120.246 3.020 RESID 14 (E): HA 4.739 4.739 4.649 0.090 RESID 14 (E): C 173.316 173.316 174.551 -1.235 RESID 14 (E): CA 54.842 54.842 54.445 0.397 RESID 14 (E): CB 34.360 34.360 33.487 0.873 RESID 14 (E): H 8.327 8.327 8.958 -0.631 RESID 15 (E): N 119.898 119.898 119.916 -0.018 RESID 15 (E): HA 5.509 5.509 5.576 -0.067 RESID 15 (E): C 174.270 174.270 175.499 -1.229 RESID 15 (E): CA 54.655 54.655 54.508 0.147 RESID 15 (E): CB 34.031 34.031 33.182 0.849 RESID 15 (E): H 8.386 8.386 8.560 -0.174 RESID 16 (A): N 125.415 125.415 124.827 0.588 RESID 16 (A): HA 4.874 4.874 4.809 0.065 RESID 16 (A): C 174.403 174.403 175.205 -0.802 RESID 16 (A): CA 51.364 51.364 51.830 -0.466 RESID 16 (A): CB 22.496 22.496 21.863 0.633 RESID 16 (A): H 8.911 8.911 8.259 0.652 RESID 17 (I): N 117.476 117.476 119.320 -1.844 RESID 17 (I): HA 5.468 5.468 5.141 0.327 RESID 17 (I): C 175.712 175.712 174.953 0.759 RESID 17 (I): CA 59.873 59.873 60.114 -0.241 RESID 17 (I): CB 42.163 42.163 39.325 2.838 RESID 17 (I): H 8.329 8.329 8.420 -0.091 RESID 18 (K): N 125.884 125.884 127.388 -1.504 RESID 18 (K): HA 4.420 4.420 4.585 -0.165 RESID 18 (K): C 172.873 172.873 174.601 -1.728 RESID 18 (K): CA 55.119 55.119 55.416 -0.297 RESID 18 (K): CB 37.230 37.230 35.484 1.746 RESID 18 (K): H 9.050 9.050 9.208 -0.158 RESID 19 (E): N 128.105 128.105 127.760 0.345 RESID 19 (E): HA 4.973 4.973 4.933 0.040 RESID 19 (E): C 175.135 175.135 175.311 -0.176 RESID 19 (E): CA 55.400 55.400 55.599 -0.199 RESID 19 (E): CB 29.316 29.316 30.477 -1.161 RESID 19 (E): H 8.241 8.241 8.662 -0.420 RESID 20 (L): N 127.206 127.206 127.540 -0.334 RESID 20 (L): HA 4.215 4.215 4.523 -0.308 RESID 20 (L): C 177.531 177.531 177.167 0.364 RESID 20 (L): CA 53.206 53.206 54.071 -0.865 RESID 20 (L): CB 45.684 45.684 43.672 2.012 RESID 20 (L): H 8.563 8.563 8.299 0.264 RESID 21 (V): N 116.204 116.204 115.768 0.436 RESID 21 (V): HA 4.014 4.014 4.012 0.002 RESID 21 (V): C 175.002 175.002 176.097 -1.095 RESID 21 (V): CA 65.334 65.334 64.718 0.616 RESID 21 (V): CB 31.927 31.927 32.348 -0.421 RESID 21 (V): H 8.094 8.094 8.495 -0.401 RESID 22 (D): N 114.375 114.375 119.560 -5.185 RESID 22 (D): HA 4.838 4.838 4.876 -0.038 RESID 22 (D): C 174.536 174.536 175.990 -1.454 RESID 22 (D): CA 53.147 53.147 52.765 0.382 RESID 22 (D): CB 42.692 42.692 42.146 0.546 RESID 22 (D): H 6.862 6.862 7.655 -0.793 RESID 23 (A): N 121.084 121.084 121.042 0.042 RESID 23 (A): HA 3.000 3.000 4.566 -1.566 RESID 23 (A): C 180.082 180.082 177.934 2.148 RESID 23 (A): CA 54.843 54.843 52.940 1.903 RESID 23 (A): CB 17.620 17.620 19.559 -1.939 RESID 23 (A): H 8.389 8.389 8.351 0.038 RESID 24 (G): N 108.035 108.035 107.676 0.359 RESID 24 (G): C 176.910 176.910 176.014 0.896 RESID 24 (G): CA 47.033 47.033 46.471 0.562 RESID 24 (G): H 8.391 8.391 8.205 0.186 RESID 25 (T): N 120.237 120.237 116.152 4.085 RESID 25 (T): HA 4.000 4.000 3.980 0.020 RESID 25 (T): C 176.555 176.555 176.210 0.345 RESID 25 (T): CA 66.900 66.900 65.668 1.232 RESID 25 (T): CB 68.095 68.095 68.961 -0.866 RESID 25 (T): H 8.071 8.071 8.262 -0.191 RESID 26 (A): N 124.685 124.685 122.971 1.714 RESID 26 (A): HA 3.461 3.461 4.287 -0.826 RESID 26 (A): C 175.734 175.734 179.543 -3.809 RESID 26 (A): CA 52.843 52.843 54.458 -1.615 RESID 26 (A): CB 17.402 17.402 18.092 -0.690 RESID 26 (A): H 7.444 7.444 8.027 -0.583 RESID 27 (E): N 119.278 119.278 119.378 -0.100 RESID 27 (E): HA 2.797 2.797 4.232 -1.435 RESID 27 (E): C 177.131 177.131 179.329 -2.198 RESID 27 (E): CA 60.137 60.137 60.275 -0.138 RESID 27 (E): CB 29.227 29.227 29.568 -0.341 RESID 27 (E): H 8.121 8.121 7.634 0.487 RESID 28 (K): N 115.377 115.377 118.670 -3.293 RESID 28 (K): HA 3.640 3.640 4.224 -0.584 RESID 28 (K): C 178.640 178.640 178.656 -0.016 RESID 28 (K): CA 59.851 59.851 59.095 0.756 RESID 28 (K): CB 32.406 32.406 32.708 -0.302 RESID 28 (K): H 6.847 6.847 7.866 -1.019 RESID 29 (Y): N 119.713 119.713 121.993 -2.280 RESID 29 (Y): HA 4.109 4.109 4.115 -0.006 RESID 29 (Y): C 177.619 177.619 178.457 -0.838 RESID 29 (Y): CA 61.273 61.273 62.213 -0.940 RESID 29 (Y): CB 37.974 37.974 38.464 -0.490 RESID 29 (Y): H 7.358 7.358 7.841 -0.483 RESID 30 (F): N 117.565 117.565 117.222 0.343 RESID 30 (F): HA 4.507 4.507 4.521 -0.014 RESID 30 (F): C 178.507 178.507 177.730 0.777 RESID 30 (F): CA 57.562 57.562 59.765 -2.203 RESID 30 (F): CB 37.623 37.623 39.191 -1.568 RESID 30 (F): H 8.601 8.601 8.893 -0.292 RESID 31 (K): N 121.534 121.534 121.565 -0.031 RESID 31 (K): HA 4.018 4.018 4.372 -0.354 RESID 31 (K): C 178.751 178.751 178.895 -0.144 RESID 31 (K): CA 59.959 59.959 59.911 0.048 RESID 31 (K): CB 31.704 31.704 32.516 -0.812 RESID 31 (K): H 8.310 8.310 7.681 0.629 RESID 32 (L): N 118.368 118.368 118.615 -0.247 RESID 32 (L): HA 4.126 4.126 4.188 -0.062 RESID 32 (L): C 180.636 180.636 178.716 1.920 RESID 32 (L): CA 58.090 58.090 58.206 -0.116 RESID 32 (L): CB 41.297 41.297 41.424 -0.127 RESID 32 (L): H 6.890 6.890 8.653 -1.764 RESID 33 (I): N 118.866 118.866 120.373 -1.507 RESID 33 (I): HA 3.697 3.697 3.653 0.044 RESID 33 (I): C 178.485 178.485 177.314 1.171 RESID 33 (I): CA 63.884 63.884 63.607 0.277 RESID 33 (I): CB 37.514 37.514 37.652 -0.138 RESID 33 (I): H 6.985 6.985 7.668 -0.683 RESID 34 (A): N 121.160 121.160 122.161 -1.001 RESID 34 (A): HA 3.939 3.939 3.932 0.007 RESID 34 (A): C 179.372 179.372 179.352 0.020 RESID 34 (A): CA 55.233 55.233 55.720 -0.487 RESID 34 (A): CB 18.674 18.674 18.188 0.486 RESID 34 (A): H 8.312 8.312 7.785 0.527 RESID 35 (N): N 116.166 116.166 117.227 -1.061 RESID 35 (N): HA 4.586 4.586 4.597 -0.011 RESID 35 (N): C 173.871 173.871 177.218 -3.347 RESID 35 (N): CA 55.695 55.695 56.037 -0.342 RESID 35 (N): CB 38.131 38.131 38.515 -0.384 RESID 35 (N): H 8.222 8.222 8.083 0.139 RESID 36 (A): N 121.269 121.269 121.367 -0.098 RESID 36 (A): HA 4.280 4.280 4.407 -0.127 RESID 36 (A): C 178.507 178.507 178.513 -0.006 RESID 36 (A): CA 54.083 54.083 53.465 0.618 RESID 36 (A): CB 18.911 18.911 19.083 -0.172 RESID 36 (A): H 7.397 7.397 7.637 -0.240 RESID 37 (K): N 116.114 116.114 118.765 -2.651 RESID 37 (K): HA 4.306 4.306 4.253 0.054 RESID 37 (K): C 175.401 175.401 177.022 -1.621 RESID 37 (K): CA 56.263 56.263 57.903 -1.640 RESID 37 (K): CB 33.931 33.931 33.538 0.393 RESID 37 (K): H 7.371 7.371 8.027 -0.656 RESID 38 (T): N 113.187 113.187 111.654 1.533 RESID 38 (T): HA 4.300 4.300 4.540 -0.240 RESID 38 (T): C 173.139 173.139 172.146 0.993 RESID 38 (T): CA 61.530 61.530 62.036 -0.506 RESID 38 (T): CB 69.468 69.468 69.189 0.279 RESID 38 (T): H 7.812 7.812 7.995 -0.183 RESID 39 (V): N 122.490 122.490 115.853 6.637 RESID 39 (V): HA 4.252 4.252 4.372 -0.120 RESID 39 (V): C 174.869 174.869 173.490 1.379 RESID 39 (V): CA 62.510 62.510 61.045 1.465 RESID 39 (V): CB 32.661 32.661 34.190 -1.529 RESID 39 (V): H 8.091 8.091 7.800 0.291 RESID 40 (E): N 124.998 124.998 126.573 -1.575 RESID 40 (E): HA 4.544 4.544 4.719 -0.175 RESID 40 (E): C 174.913 174.913 175.684 -0.771 RESID 40 (E): CA 55.397 55.397 56.534 -1.137 RESID 40 (E): CB 30.497 30.497 32.483 -1.986 RESID 40 (E): H 8.479 8.479 8.845 -0.366 RESID 41 (G): N 107.295 107.295 110.540 -3.245 RESID 41 (G): C 174.558 174.558 172.741 1.817 RESID 41 (G): CA 45.301 45.301 45.411 -0.110 RESID 41 (G): H 7.868 7.868 8.384 -0.516 RESID 42 (V): N 120.789 120.789 122.273 -1.484 RESID 42 (V): HA 4.384 4.384 4.544 -0.160 RESID 42 (V): C 176.399 176.399 174.354 2.045 RESID 42 (V): CA 62.467 62.467 60.467 2.000 RESID 42 (V): CB 33.393 33.393 34.010 -0.617 RESID 42 (V): H 8.087 8.087 8.541 -0.454 RESID 43 (W): N 130.892 130.892 128.128 2.764 RESID 43 (W): HA 5.248 5.248 5.517 -0.269 RESID 43 (W): C 176.821 176.821 176.118 0.703 RESID 43 (W): CA 58.026 58.026 55.440 2.586 RESID 43 (W): CB 29.775 29.775 30.913 -1.139 RESID 43 (W): H 9.224 9.224 8.590 0.634 RESID 44 (T): N 114.739 114.739 117.678 -2.939 RESID 44 (T): HA 4.802 4.802 4.877 -0.075 RESID 44 (T): C 171.963 171.963 172.571 -0.608 RESID 44 (T): CA 60.996 60.996 60.010 0.986 RESID 44 (T): CB 72.649 72.649 70.819 1.830 RESID 44 (T): H 9.093 9.093 9.158 -0.065 RESID 45 (Y): N 121.068 121.068 119.536 1.532 RESID 45 (Y): HA 5.004 5.004 5.193 -0.189 RESID 45 (Y): C 173.472 173.472 174.076 -0.604 RESID 45 (Y): CA 57.084 57.084 57.421 -0.337 RESID 45 (Y): CB 41.234 41.234 42.772 -1.538 RESID 45 (Y): H 8.474 8.474 8.301 0.173 RESID 46 (K): N 128.497 128.497 123.028 5.469 RESID 46 (K): HA 4.333 4.333 4.612 -0.279 RESID 46 (K): C 174.847 174.847 175.265 -0.418 RESID 46 (K): CA 53.972 53.972 54.977 -1.006 RESID 46 (K): CB 33.847 33.847 35.383 -1.536 RESID 46 (K): H 7.144 7.144 7.632 -0.488 RESID 47 (D): N 126.400 126.400 124.129 2.271 RESID 47 (D): HA 4.004 4.004 4.618 -0.614 RESID 47 (D): C 179.191 179.191 176.704 2.487 RESID 47 (D): CA 57.428 57.428 55.077 2.351 RESID 47 (D): CB 42.288 42.288 40.774 1.514 RESID 47 (D): H 8.513 8.513 8.841 -0.328 RESID 48 (E): N 118.126 118.126 119.854 -1.728 RESID 48 (E): HA 4.073 4.073 4.120 -0.047 RESID 48 (E): C 176.976 176.976 176.919 0.057 RESID 48 (E): CA 60.040 60.040 58.258 1.782 RESID 48 (E): CB 28.657 28.657 29.972 -1.315 RESID 48 (E): H 9.618 9.618 8.383 1.235 RESID 49 (I): N 105.335 105.335 110.382 -5.047 RESID 49 (I): HA 4.619 4.619 4.288 0.331 RESID 49 (I): C 175.290 175.290 174.343 0.947 RESID 49 (I): CA 60.389 60.389 59.041 1.348 RESID 49 (I): CB 38.341 38.341 36.931 1.410 RESID 49 (I): H 6.187 6.187 7.583 -1.396 RESID 50 (K): N 124.144 124.144 119.061 5.083 RESID 50 (K): HA 4.173 4.173 3.692 0.481 RESID 50 (K): C 174.159 174.159 174.317 -0.158 RESID 50 (K): CA 55.916 55.916 56.757 -0.841 RESID 50 (K): CB 29.349 29.349 29.413 -0.064 RESID 50 (K): H 7.659 7.659 7.979 -0.320 RESID 51 (T): N 109.166 109.166 112.026 -2.860 RESID 51 (T): HA 5.650 5.650 5.136 0.514 RESID 51 (T): C 173.405 173.405 172.660 0.745 RESID 51 (T): CA 62.262 62.262 60.107 2.155 RESID 51 (T): CB 73.271 73.271 71.765 1.506 RESID 51 (T): H 6.843 6.843 7.110 -0.267 RESID 52 (F): N 130.917 130.917 124.796 6.121 RESID 52 (F): HA 5.559 5.559 5.341 0.218 RESID 52 (F): C 173.627 173.627 174.773 -1.146 RESID 52 (F): CA 57.270 57.270 56.007 1.264 RESID 52 (F): CB 42.155 42.155 43.325 -1.170 RESID 52 (F): H 10.025 10.025 8.458 1.567 RESID 53 (T): N 117.627 117.627 114.689 2.938 RESID 53 (T): HA 5.217 5.217 4.621 0.596 RESID 53 (T): C 171.586 171.586 172.777 -1.191 RESID 53 (T): CA 61.724 61.724 60.890 0.834 RESID 53 (T): CB 70.567 70.567 71.255 -0.688 RESID 53 (T): H 8.927 8.927 9.349 -0.422 RESID 54 (V): N 124.587 124.587 126.154 -1.567 RESID 54 (V): HA 4.427 4.427 4.264 0.163 RESID 54 (V): C 172.873 172.873 175.350 -2.477 RESID 54 (V): CA 59.619 59.619 60.929 -1.310 RESID 54 (V): CB 32.662 32.662 32.029 0.632 RESID 54 (V): H 8.302 8.302 7.925 0.377 RESID 55 (T): N 124.116 124.116 125.231 -1.115 RESID 55 (T): HA 4.769 4.769 4.687 0.082 RESID 55 (T): C 173.294 173.294 173.646 -0.352 RESID 55 (T): CA 61.698 61.698 61.903 -0.205 RESID 55 (T): CB 71.382 71.382 70.190 1.192 RESID 55 (T): H 8.229 8.229 8.933 -0.704 N HA C CA CB H RESID 3 (Y): 0.429 0.233 -1.305 0.225 0.357 -0.478 RESID 4 (K): -1.854 -0.072 -2.324 -0.149 -0.519 0.340 RESID 5 (L): 4.633 -0.269 -0.583 -0.733 -2.308 0.445 RESID 6 (I): 4.184 -0.894 -0.573 0.727 -0.444 0.396 RESID 7 (L): 2.894 -0.407 -0.831 1.122 -2.264 0.845 RESID 8 (N): 6.216 -0.205 -1.304 -0.820 -3.296 0.163 RESID 9 (L): -3.705 0.004 -0.982 -2.177 -0.538 -0.420 RESID 10 (K): 0.697 -0.125 1.434 0.776 -0.920 0.860 RESID 11 (Q): -3.304 -0.022 0.404 0.109 -0.790 0.322 RESID 12 (A): -3.240 -0.204 -2.435 1.198 0.984 -1.059 RESID 13 (K): 0.064 0.892 0.234 -0.287 0.263 -0.181 RESID 14 (E): 3.020 0.090 -1.235 0.397 0.873 -0.631 RESID 15 (E): -0.018 -0.067 -1.229 0.147 0.849 -0.174 RESID 16 (A): 0.588 0.065 -0.802 -0.466 0.633 0.652 RESID 17 (I): -1.844 0.327 0.759 -0.241 2.838 -0.091 RESID 18 (K): -1.504 -0.165 -1.728 -0.297 1.746 -0.158 RESID 19 (E): 0.345 0.040 -0.176 -0.199 -1.161 -0.420 RESID 20 (L): -0.334 -0.308 0.364 -0.865 2.012 0.264 RESID 21 (V): 0.436 0.002 -1.095 0.616 -0.421 -0.401 RESID 22 (D): -5.185 -0.038 -1.454 0.382 0.546 -0.793 RESID 23 (A): 0.042 -1.566 2.148 1.903 -1.939 0.038 RESID 24 (G): 0.359 ----- 0.896 0.562 ----- 0.186 RESID 25 (T): 4.085 0.020 0.345 1.232 -0.866 -0.191 RESID 26 (A): 1.714 -0.826 -3.809 -1.615 -0.690 -0.583 RESID 27 (E): -0.100 -1.435 -2.198 -0.138 -0.341 0.487 RESID 28 (K): -3.293 -0.584 -0.016 0.756 -0.302 -1.019 RESID 29 (Y): -2.280 -0.006 -0.838 -0.940 -0.490 -0.483 RESID 30 (F): 0.343 -0.014 0.777 -2.203 -1.568 -0.292 RESID 31 (K): -0.031 -0.354 -0.144 0.048 -0.812 0.629 RESID 32 (L): -0.247 -0.062 1.920 -0.116 -0.127 -1.764 RESID 33 (I): -1.507 0.044 1.171 0.277 -0.138 -0.683 RESID 34 (A): -1.001 0.007 0.020 -0.487 0.486 0.527 RESID 35 (N): -1.061 -0.011 -3.347 -0.342 -0.384 0.139 RESID 36 (A): -0.098 -0.127 -0.006 0.618 -0.172 -0.240 RESID 37 (K): -2.651 0.054 -1.621 -1.640 0.393 -0.656 RESID 38 (T): 1.533 -0.240 0.993 -0.506 0.279 -0.183 RESID 39 (V): 6.637 -0.120 1.379 1.465 -1.529 0.291 RESID 40 (E): -1.575 -0.175 -0.771 -1.137 -1.986 -0.366 RESID 41 (G): -3.245 ----- 1.817 -0.110 ----- -0.516 RESID 42 (V): -1.484 -0.160 2.045 2.000 -0.617 -0.454 RESID 43 (W): 2.764 -0.269 0.703 2.586 -1.139 0.634 RESID 44 (T): -2.939 -0.075 -0.608 0.986 1.830 -0.065 RESID 45 (Y): 1.532 -0.189 -0.604 -0.337 -1.538 0.173 RESID 46 (K): 5.469 -0.279 -0.418 -1.006 -1.536 -0.488 RESID 47 (D): 2.271 -0.614 2.487 2.351 1.514 -0.328 RESID 48 (E): -1.728 -0.047 0.057 1.782 -1.315 1.235 RESID 49 (I): -5.047 0.331 0.947 1.348 1.410 -1.396 RESID 50 (K): 5.083 0.481 -0.158 -0.841 -0.064 -0.320 RESID 51 (T): -2.860 0.514 0.745 2.155 1.506 -0.267 RESID 52 (F): 6.121 0.218 -1.146 1.264 -1.170 1.567 RESID 53 (T): 2.938 0.596 -1.191 0.834 -0.688 -0.422 RESID 54 (V): -1.567 0.163 -2.477 -1.310 0.632 0.377 RESID 55 (T): -1.115 0.082 -0.352 -0.205 1.192 -0.704 DATA CS_STAT_INFO N RMS: 3.121 ppm Count: 54 Average Difference: -0.346 +/- 3.131 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 52 Average Difference: 0.114 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.413 ppm Count: 54 Average Difference: 0.334 +/- 1.386 ppm DATA CS_STAT_INFO CA RMS: 1.130 ppm Count: 54 Average Difference: -0.192 +/- 1.124 ppm DATA CS_STAT_INFO CB RMS: 1.247 ppm Count: 52 Average Difference: 0.232 +/- 1.237 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 54 Average Difference: 0.101 +/- 0.617 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (T): N 123.900 123.900 118.845 5.055 RESID 2 (T): HA 4.311 4.311 4.540 -0.229 RESID 2 (T): C 172.130 172.130 173.369 -1.239 RESID 2 (T): CA 63.855 63.855 62.049 1.806 RESID 2 (T): CB 68.688 68.688 69.471 -0.783 RESID 2 (T): H 8.670 8.670 8.279 0.391 RESID 3 (Y): N 127.206 127.206 128.873 -1.667 RESID 3 (Y): HA 5.361 5.361 5.056 0.305 RESID 3 (Y): C 173.427 173.427 174.636 -1.209 RESID 3 (Y): CA 57.953 57.953 57.686 0.267 RESID 3 (Y): CB 43.108 43.108 41.704 1.404 RESID 3 (Y): H 8.657 8.657 8.976 -0.319 RESID 4 (K): N 120.377 120.377 124.804 -4.427 RESID 4 (K): HA 5.401 5.401 5.400 0.001 RESID 4 (K): C 172.296 172.296 174.772 -2.476 RESID 4 (K): CA 54.660 54.660 54.863 -0.203 RESID 4 (K): CB 35.950 35.950 36.278 -0.328 RESID 4 (K): H 8.599 8.599 8.359 0.240 RESID 5 (L): N 126.484 126.484 121.887 4.597 RESID 5 (L): HA 5.023 5.023 5.603 -0.580 RESID 5 (L): C 174.359 174.359 175.060 -0.701 RESID 5 (L): CA 52.537 52.537 53.331 -0.794 RESID 5 (L): CB 44.162 44.162 46.604 -2.442 RESID 5 (L): H 8.781 8.781 8.482 0.299 RESID 6 (I): N 126.235 126.235 122.857 3.378 RESID 6 (I): HA 4.368 4.368 4.878 -0.510 RESID 6 (I): C 173.982 173.982 174.568 -0.586 RESID 6 (I): CA 60.462 60.462 58.981 1.481 RESID 6 (I): CB 38.716 38.716 38.156 0.560 RESID 6 (I): H 8.895 8.895 8.739 0.156 RESID 7 (L): N 125.986 125.986 128.197 -2.211 RESID 7 (L): HA 4.397 4.397 4.669 -0.272 RESID 7 (L): C 173.915 173.915 175.179 -1.264 RESID 7 (L): CA 53.629 53.629 53.839 -0.209 RESID 7 (L): CB 41.312 41.312 43.554 -2.242 RESID 7 (L): H 8.627 8.627 9.239 -0.612 RESID 8 (N): N 125.244 125.244 121.422 3.822 RESID 8 (N): HA 5.070 5.070 4.949 0.121 RESID 8 (N): C 173.960 173.960 174.153 -0.193 RESID 8 (N): CA 51.813 51.813 52.606 -0.793 RESID 8 (N): CB 37.862 37.862 41.056 -3.194 RESID 8 (N): H 8.762 8.762 8.949 -0.187 RESID 9 (L): N 121.294 121.294 125.590 -4.296 RESID 9 (L): HA 4.633 4.633 4.747 -0.114 RESID 9 (L): C 176.821 176.821 176.615 0.206 RESID 9 (L): CA 53.418 53.418 54.009 -0.591 RESID 9 (L): CB 41.422 41.422 41.682 -0.260 RESID 9 (L): H 7.409 7.409 8.848 -1.439 RESID 10 (K): N 120.567 120.567 119.837 0.730 RESID 10 (K): HA 3.936 3.936 3.834 0.102 RESID 10 (K): C 179.217 179.217 177.307 1.910 RESID 10 (K): CA 59.712 59.712 59.162 0.550 RESID 10 (K): CB 31.806 31.806 30.971 0.835 RESID 10 (K): H 8.935 8.935 8.658 0.277 RESID 11 (Q): N 112.875 112.875 119.097 -6.222 RESID 11 (Q): HA 4.311 4.311 4.433 -0.122 RESID 11 (Q): C 174.891 174.891 174.871 0.020 RESID 11 (Q): CA 55.966 55.966 56.098 -0.132 RESID 11 (Q): CB 29.158 29.158 31.159 -2.001 RESID 11 (Q): H 8.296 8.296 8.384 -0.088 RESID 12 (A): N 119.661 119.661 122.552 -2.891 RESID 12 (A): HA 4.325 4.325 4.540 -0.215 RESID 12 (A): C 173.760 173.760 175.278 -1.518 RESID 12 (A): CA 52.509 52.509 51.246 1.263 RESID 12 (A): CB 21.412 21.412 20.009 1.403 RESID 12 (A): H 6.849 6.849 7.698 -0.849 RESID 13 (K): N 119.342 119.342 121.257 -1.915 RESID 13 (K): HA 5.271 5.271 5.044 0.227 RESID 13 (K): C 175.801 175.801 175.189 0.612 RESID 13 (K): CA 55.135 55.135 54.499 0.636 RESID 13 (K): CB 33.692 33.692 35.478 -1.786 RESID 13 (K): H 8.050 8.050 8.275 -0.225 RESID 14 (E): N 123.266 123.266 121.155 2.111 RESID 14 (E): HA 4.739 4.739 4.581 0.158 RESID 14 (E): C 173.316 173.316 175.273 -1.957 RESID 14 (E): CA 54.842 54.842 55.127 -0.285 RESID 14 (E): CB 34.360 34.360 32.548 1.812 RESID 14 (E): H 8.327 8.327 8.943 -0.616 RESID 15 (E): N 119.898 119.898 121.773 -1.875 RESID 15 (E): HA 5.509 5.509 5.453 0.056 RESID 15 (E): C 174.270 174.270 174.993 -0.723 RESID 15 (E): CA 54.655 54.655 55.072 -0.416 RESID 15 (E): CB 34.031 34.031 32.899 1.132 RESID 15 (E): H 8.386 8.386 8.671 -0.285 RESID 16 (A): N 125.415 125.415 126.061 -0.646 RESID 16 (A): HA 4.874 4.874 4.718 0.156 RESID 16 (A): C 174.403 174.403 175.047 -0.644 RESID 16 (A): CA 51.364 51.364 51.504 -0.140 RESID 16 (A): CB 22.496 22.496 21.501 0.995 RESID 16 (A): H 8.911 8.911 8.254 0.657 RESID 17 (I): N 117.476 117.476 118.647 -1.171 RESID 17 (I): HA 5.468 5.468 5.418 0.050 RESID 17 (I): C 175.712 175.712 175.161 0.551 RESID 17 (I): CA 59.873 59.873 60.755 -0.882 RESID 17 (I): CB 42.163 42.163 41.699 0.464 RESID 17 (I): H 8.329 8.329 8.380 -0.051 RESID 18 (K): N 125.884 125.884 127.601 -1.717 RESID 18 (K): HA 4.420 4.420 4.708 -0.288 RESID 18 (K): C 172.873 172.873 174.846 -1.973 RESID 18 (K): CA 55.119 55.119 54.834 0.284 RESID 18 (K): CB 37.230 37.230 35.787 1.443 RESID 18 (K): H 9.050 9.050 9.308 -0.258 RESID 19 (E): N 128.105 128.105 126.496 1.609 RESID 19 (E): HA 4.973 4.973 5.014 -0.041 RESID 19 (E): C 175.135 175.135 175.860 -0.725 RESID 19 (E): CA 55.400 55.400 56.219 -0.819 RESID 19 (E): CB 29.316 29.316 29.849 -0.533 RESID 19 (E): H 8.241 8.241 8.690 -0.449 RESID 20 (L): N 127.206 127.206 125.887 1.319 RESID 20 (L): HA 4.215 4.215 4.463 -0.248 RESID 20 (L): C 177.531 177.531 176.943 0.588 RESID 20 (L): CA 53.206 53.206 54.063 -0.857 RESID 20 (L): CB 45.684 45.684 43.273 2.410 RESID 20 (L): H 8.563 8.563 8.328 0.235 RESID 21 (V): N 116.204 116.204 119.960 -3.756 RESID 21 (V): HA 4.014 4.014 3.927 0.087 RESID 21 (V): C 175.002 175.002 175.587 -0.585 RESID 21 (V): CA 65.334 65.334 64.481 0.853 RESID 21 (V): CB 31.927 31.927 32.346 -0.419 RESID 21 (V): H 8.094 8.094 8.358 -0.264 RESID 22 (D): N 114.375 114.375 118.213 -3.838 RESID 22 (D): HA 4.838 4.838 4.801 0.037 RESID 22 (D): C 174.536 174.536 174.740 -0.204 RESID 22 (D): CA 53.147 53.147 53.579 -0.432 RESID 22 (D): CB 42.692 42.692 43.470 -0.778 RESID 22 (D): H 6.862 6.862 7.930 -1.068 RESID 23 (A): N 121.084 121.084 119.822 1.262 RESID 23 (A): HA 3.000 3.000 4.639 -1.639 RESID 23 (A): C 180.082 180.082 178.536 1.546 RESID 23 (A): CA 54.843 54.843 52.504 2.339 RESID 23 (A): CB 17.620 17.620 19.813 -2.193 RESID 23 (A): H 8.389 8.389 8.267 0.122 RESID 24 (G): N 108.035 108.035 108.593 -0.558 RESID 24 (G): C 176.910 176.910 175.595 1.315 RESID 24 (G): CA 47.033 47.033 46.696 0.338 RESID 24 (G): H 8.391 8.391 8.260 0.131 RESID 25 (T): N 120.237 120.237 117.274 2.963 RESID 25 (T): HA 4.000 4.000 4.117 -0.117 RESID 25 (T): C 176.555 176.555 176.749 -0.194 RESID 25 (T): CA 66.900 66.900 65.250 1.650 RESID 25 (T): CB 68.095 68.095 68.551 -0.456 RESID 25 (T): H 8.071 8.071 8.164 -0.093 RESID 26 (A): N 124.685 124.685 122.966 1.719 RESID 26 (A): HA 3.461 3.461 4.079 -0.618 RESID 26 (A): C 175.734 175.734 179.349 -3.615 RESID 26 (A): CA 52.843 52.843 54.524 -1.681 RESID 26 (A): CB 17.402 17.402 17.646 -0.244 RESID 26 (A): H 7.444 7.444 8.044 -0.600 RESID 27 (E): N 119.278 119.278 118.411 0.867 RESID 27 (E): HA 2.797 2.797 4.054 -1.257 RESID 27 (E): C 177.131 177.131 178.757 -1.626 RESID 27 (E): CA 60.137 60.137 59.305 0.832 RESID 27 (E): CB 29.227 29.227 29.370 -0.143 RESID 27 (E): H 8.121 8.121 7.857 0.264 RESID 28 (K): N 115.377 115.377 119.635 -4.258 RESID 28 (K): HA 3.640 3.640 4.134 -0.494 RESID 28 (K): C 178.640 178.640 178.814 -0.174 RESID 28 (K): CA 59.851 59.851 59.264 0.587 RESID 28 (K): CB 32.406 32.406 32.509 -0.103 RESID 28 (K): H 6.847 6.847 8.128 -1.281 RESID 29 (Y): N 119.713 119.713 121.053 -1.340 RESID 29 (Y): HA 4.109 4.109 4.125 -0.016 RESID 29 (Y): C 177.619 177.619 178.067 -0.448 RESID 29 (Y): CA 61.273 61.273 62.273 -1.000 RESID 29 (Y): CB 37.974 37.974 38.691 -0.717 RESID 29 (Y): H 7.358 7.358 7.925 -0.567 RESID 30 (F): N 117.565 117.565 117.106 0.459 RESID 30 (F): HA 4.507 4.507 4.305 0.202 RESID 30 (F): C 178.507 178.507 178.094 0.413 RESID 30 (F): CA 57.562 57.562 59.913 -2.351 RESID 30 (F): CB 37.623 37.623 38.533 -0.910 RESID 30 (F): H 8.601 8.601 8.299 0.302 RESID 31 (K): N 121.534 121.534 120.440 1.094 RESID 31 (K): HA 4.018 4.018 4.141 -0.123 RESID 31 (K): C 178.751 178.751 179.182 -0.431 RESID 31 (K): CA 59.959 59.959 59.434 0.525 RESID 31 (K): CB 31.704 31.704 32.317 -0.613 RESID 31 (K): H 8.310 8.310 7.597 0.713 RESID 32 (L): N 118.368 118.368 121.533 -3.165 RESID 32 (L): HA 4.126 4.126 4.033 0.093 RESID 32 (L): C 180.636 180.636 178.451 2.185 RESID 32 (L): CA 58.090 58.090 58.094 -0.004 RESID 32 (L): CB 41.297 41.297 42.094 -0.797 RESID 32 (L): H 6.890 6.890 8.209 -1.319 RESID 33 (I): N 118.866 118.866 119.720 -0.854 RESID 33 (I): HA 3.697 3.697 3.597 0.100 RESID 33 (I): C 178.485 178.485 177.313 1.172 RESID 33 (I): CA 63.884 63.884 63.670 0.214 RESID 33 (I): CB 37.514 37.514 37.684 -0.170 RESID 33 (I): H 6.985 6.985 8.181 -1.196 RESID 34 (A): N 121.160 121.160 121.316 -0.156 RESID 34 (A): HA 3.939 3.939 3.849 0.090 RESID 34 (A): C 179.372 179.372 179.327 0.045 RESID 34 (A): CA 55.233 55.233 55.363 -0.130 RESID 34 (A): CB 18.674 18.674 18.071 0.603 RESID 34 (A): H 8.312 8.312 8.076 0.236 RESID 35 (N): N 116.166 116.166 115.289 0.877 RESID 35 (N): HA 4.586 4.586 4.705 -0.119 RESID 35 (N): C 173.871 173.871 176.397 -2.526 RESID 35 (N): CA 55.695 55.695 55.119 0.576 RESID 35 (N): CB 38.131 38.131 38.566 -0.436 RESID 35 (N): H 8.222 8.222 7.779 0.443 RESID 36 (A): N 121.269 121.269 121.232 0.037 RESID 36 (A): HA 4.280 4.280 4.328 -0.048 RESID 36 (A): C 178.507 178.507 178.643 -0.136 RESID 36 (A): CA 54.083 54.083 53.529 0.554 RESID 36 (A): CB 18.911 18.911 19.100 -0.189 RESID 36 (A): H 7.397 7.397 7.632 -0.235 RESID 37 (K): N 116.114 116.114 119.088 -2.974 RESID 37 (K): HA 4.306 4.306 4.296 0.010 RESID 37 (K): C 175.401 175.401 177.286 -1.885 RESID 37 (K): CA 56.263 56.263 57.468 -1.205 RESID 37 (K): CB 33.931 33.931 33.518 0.413 RESID 37 (K): H 7.371 7.371 8.056 -0.685 RESID 38 (T): N 113.187 113.187 114.456 -1.269 RESID 38 (T): HA 4.300 4.300 4.471 -0.171 RESID 38 (T): C 173.139 173.139 173.038 0.101 RESID 38 (T): CA 61.530 61.530 61.777 -0.247 RESID 38 (T): CB 69.468 69.468 70.576 -1.108 RESID 38 (T): H 7.812 7.812 7.815 -0.003 RESID 39 (V): N 122.490 122.490 119.687 2.803 RESID 39 (V): HA 4.252 4.252 4.551 -0.299 RESID 39 (V): C 174.869 174.869 174.330 0.539 RESID 39 (V): CA 62.510 62.510 61.978 0.532 RESID 39 (V): CB 32.661 32.661 32.859 -0.198 RESID 39 (V): H 8.091 8.091 8.305 -0.214 RESID 40 (E): N 124.998 124.998 125.482 -0.484 RESID 40 (E): HA 4.544 4.544 4.489 0.055 RESID 40 (E): C 174.913 174.913 175.418 -0.505 RESID 40 (E): CA 55.397 55.397 56.730 -1.333 RESID 40 (E): CB 30.497 30.497 30.308 0.189 RESID 40 (E): H 8.479 8.479 8.548 -0.069 RESID 41 (G): N 107.295 107.295 107.539 -0.244 RESID 41 (G): C 174.558 174.558 172.937 1.621 RESID 41 (G): CA 45.301 45.301 45.018 0.283 RESID 41 (G): H 7.868 7.868 7.929 -0.061 RESID 42 (V): N 120.789 120.789 120.984 -0.195 RESID 42 (V): HA 4.384 4.384 4.582 -0.198 RESID 42 (V): C 176.399 176.399 174.423 1.976 RESID 42 (V): CA 62.467 62.467 60.401 2.066 RESID 42 (V): CB 33.393 33.393 34.743 -1.350 RESID 42 (V): H 8.087 8.087 7.841 0.246 RESID 43 (W): N 130.892 130.892 126.293 4.599 RESID 43 (W): HA 5.248 5.248 4.863 0.385 RESID 43 (W): C 176.821 176.821 176.230 0.591 RESID 43 (W): CA 58.026 58.026 56.877 1.149 RESID 43 (W): CB 29.775 29.775 31.537 -1.762 RESID 43 (W): H 9.224 9.224 8.524 0.700 RESID 44 (T): N 114.739 114.739 118.257 -3.518 RESID 44 (T): HA 4.802 4.802 4.812 -0.010 RESID 44 (T): C 171.963 171.963 172.452 -0.489 RESID 44 (T): CA 60.996 60.996 61.659 -0.663 RESID 44 (T): CB 72.649 72.649 71.261 1.388 RESID 44 (T): H 9.093 9.093 9.066 0.027 RESID 45 (Y): N 121.068 121.068 126.986 -5.918 RESID 45 (Y): HA 5.004 5.004 4.717 0.287 RESID 45 (Y): C 173.472 173.472 174.268 -0.796 RESID 45 (Y): CA 57.084 57.084 57.265 -0.181 RESID 45 (Y): CB 41.234 41.234 40.654 0.580 RESID 45 (Y): H 8.474 8.474 8.782 -0.308 RESID 46 (K): N 128.497 128.497 127.246 1.251 RESID 46 (K): HA 4.333 4.333 4.460 -0.127 RESID 46 (K): C 174.847 174.847 175.056 -0.209 RESID 46 (K): CA 53.972 53.972 54.743 -0.771 RESID 46 (K): CB 33.847 33.847 34.226 -0.379 RESID 46 (K): H 7.144 7.144 8.034 -0.890 RESID 47 (D): N 126.400 126.400 124.488 1.912 RESID 47 (D): HA 4.004 4.004 4.471 -0.467 RESID 47 (D): C 179.191 179.191 175.865 3.326 RESID 47 (D): CA 57.428 57.428 53.846 3.582 RESID 47 (D): CB 42.288 42.288 40.672 1.616 RESID 47 (D): H 8.513 8.513 8.785 -0.272 RESID 48 (E): N 118.126 118.126 120.369 -2.243 RESID 48 (E): HA 4.073 4.073 4.254 -0.181 RESID 48 (E): C 176.976 176.976 176.310 0.666 RESID 48 (E): CA 60.040 60.040 57.382 2.658 RESID 48 (E): CB 28.657 28.657 30.306 -1.649 RESID 48 (E): H 9.618 9.618 8.189 1.429 RESID 49 (I): N 105.335 105.335 119.639 -14.304 RESID 49 (I): HA 4.619 4.619 4.074 0.545 RESID 49 (I): C 175.290 175.290 173.492 1.798 RESID 49 (I): CA 60.389 60.389 60.900 -0.511 RESID 49 (I): CB 38.341 38.341 37.869 0.472 RESID 49 (I): H 6.187 6.187 7.566 -1.379 RESID 50 (K): N 124.144 124.144 119.112 5.032 RESID 50 (K): HA 4.173 4.173 3.667 0.506 RESID 50 (K): C 174.159 174.159 174.082 0.077 RESID 50 (K): CA 55.916 55.916 56.859 -0.943 RESID 50 (K): CB 29.349 29.349 29.765 -0.416 RESID 50 (K): H 7.659 7.659 8.077 -0.418 RESID 51 (T): N 109.166 109.166 115.079 -5.913 RESID 51 (T): HA 5.650 5.650 5.160 0.490 RESID 51 (T): C 173.405 173.405 172.402 1.003 RESID 51 (T): CA 62.262 62.262 61.206 1.056 RESID 51 (T): CB 73.271 73.271 70.998 2.274 RESID 51 (T): H 6.843 6.843 7.427 -0.584 RESID 52 (F): N 130.917 130.917 127.519 3.398 RESID 52 (F): HA 5.559 5.559 4.925 0.634 RESID 52 (F): C 173.627 173.627 174.372 -0.745 RESID 52 (F): CA 57.270 57.270 56.654 0.617 RESID 52 (F): CB 42.155 42.155 42.911 -0.756 RESID 52 (F): H 10.025 10.025 8.941 1.084 RESID 53 (T): N 117.627 117.627 115.649 1.978 RESID 53 (T): HA 5.217 5.217 4.647 0.570 RESID 53 (T): C 171.586 171.586 172.806 -1.220 RESID 53 (T): CA 61.724 61.724 61.184 0.540 RESID 53 (T): CB 70.567 70.567 71.619 -1.052 RESID 53 (T): H 8.927 8.927 9.125 -0.198 RESID 54 (V): N 124.587 124.587 124.943 -0.356 RESID 54 (V): HA 4.427 4.427 3.988 0.439 RESID 54 (V): C 172.873 172.873 175.702 -2.829 RESID 54 (V): CA 59.619 59.619 60.388 -0.769 RESID 54 (V): CB 32.662 32.662 31.506 1.156 RESID 54 (V): H 8.302 8.302 8.015 0.287 RESID 55 (T): N 124.116 124.116 122.289 1.827 RESID 55 (T): HA 4.769 4.769 4.711 0.058 RESID 55 (T): C 173.294 173.294 173.962 -0.668 RESID 55 (T): CA 61.698 61.698 60.706 0.992 RESID 55 (T): CB 71.382 71.382 69.802 1.580 RESID 55 (T): H 8.229 8.229 7.938 0.291 N HA C CA CB H RESID 3 (Y): -1.667 0.305 -1.209 0.267 1.404 -0.319 RESID 4 (K): -4.427 0.001 -2.476 -0.203 -0.328 0.240 RESID 5 (L): 4.597 -0.580 -0.701 -0.794 -2.442 0.299 RESID 6 (I): 3.378 -0.510 -0.586 1.481 0.560 0.156 RESID 7 (L): -2.211 -0.272 -1.264 -0.209 -2.242 -0.612 RESID 8 (N): 3.822 0.121 -0.193 -0.793 -3.194 -0.187 RESID 9 (L): -4.296 -0.114 0.206 -0.591 -0.260 -1.439 RESID 10 (K): 0.730 0.102 1.910 0.550 0.835 0.277 RESID 11 (Q): -6.222 -0.122 0.020 -0.132 -2.001 -0.088 RESID 12 (A): -2.891 -0.215 -1.518 1.263 1.403 -0.849 RESID 13 (K): -1.915 0.227 0.612 0.636 -1.786 -0.225 RESID 14 (E): 2.111 0.158 -1.957 -0.285 1.812 -0.616 RESID 15 (E): -1.875 0.056 -0.723 -0.416 1.132 -0.285 RESID 16 (A): -0.646 0.156 -0.644 -0.140 0.995 0.657 RESID 17 (I): -1.171 0.050 0.551 -0.882 0.464 -0.051 RESID 18 (K): -1.717 -0.288 -1.973 0.284 1.443 -0.258 RESID 19 (E): 1.609 -0.041 -0.725 -0.819 -0.533 -0.449 RESID 20 (L): 1.319 -0.248 0.588 -0.857 2.410 0.235 RESID 21 (V): -3.756 0.087 -0.585 0.853 -0.419 -0.264 RESID 22 (D): -3.838 0.037 -0.204 -0.432 -0.778 -1.068 RESID 23 (A): 1.262 -1.639 1.546 2.339 -2.193 0.122 RESID 24 (G): -0.558 ----- 1.315 0.338 ----- 0.131 RESID 25 (T): 2.963 -0.117 -0.194 1.650 -0.456 -0.093 RESID 26 (A): 1.719 -0.618 -3.615 -1.681 -0.244 -0.600 RESID 27 (E): 0.867 -1.257 -1.626 0.832 -0.143 0.264 RESID 28 (K): -4.258 -0.494 -0.174 0.587 -0.103 -1.281 RESID 29 (Y): -1.340 -0.016 -0.448 -1.000 -0.717 -0.567 RESID 30 (F): 0.459 0.202 0.413 -2.351 -0.910 0.302 RESID 31 (K): 1.094 -0.123 -0.431 0.525 -0.613 0.713 RESID 32 (L): -3.165 0.093 2.185 -0.004 -0.797 -1.319 RESID 33 (I): -0.854 0.100 1.172 0.214 -0.170 -1.196 RESID 34 (A): -0.156 0.090 0.045 -0.130 0.603 0.236 RESID 35 (N): 0.877 -0.119 -2.526 0.576 -0.436 0.443 RESID 36 (A): 0.037 -0.048 -0.136 0.554 -0.189 -0.235 RESID 37 (K): -2.974 0.010 -1.885 -1.205 0.413 -0.685 RESID 38 (T): -1.269 -0.171 0.101 -0.247 -1.108 -0.003 RESID 39 (V): 2.803 -0.299 0.539 0.532 -0.198 -0.214 RESID 40 (E): -0.484 0.055 -0.505 -1.333 0.189 -0.069 RESID 41 (G): -0.244 ----- 1.621 0.283 ----- -0.061 RESID 42 (V): -0.195 -0.198 1.976 2.066 -1.350 0.246 RESID 43 (W): 4.599 0.385 0.591 1.149 -1.762 0.700 RESID 44 (T): -3.518 -0.010 -0.489 -0.663 1.388 0.027 RESID 45 (Y): -5.918 0.287 -0.796 -0.181 0.580 -0.308 RESID 46 (K): 1.251 -0.127 -0.209 -0.771 -0.379 -0.890 RESID 47 (D): 1.912 -0.467 3.326 3.582 1.616 -0.272 RESID 48 (E): -2.243 -0.181 0.666 2.658 -1.649 1.429 RESID 49 (I): -14.304 0.545 1.798 -0.511 0.472 -1.379 RESID 50 (K): 5.032 0.506 0.077 -0.943 -0.416 -0.418 RESID 51 (T): -5.913 0.490 1.003 1.056 2.274 -0.584 RESID 52 (F): 3.398 0.634 -0.745 0.617 -0.756 1.084 RESID 53 (T): 1.978 0.570 -1.220 0.540 -1.052 -0.198 RESID 54 (V): -0.356 0.439 -2.829 -0.769 1.156 0.287 RESID 55 (T): 1.827 0.058 -0.668 0.992 1.580 0.291 DATA CS_STAT_INFO N RMS: 3.454 ppm Count: 54 Average Difference: 0.550 +/- 3.442 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 52 Average Difference: 0.053 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.356 ppm Count: 54 Average Difference: 0.227 +/- 1.350 ppm DATA CS_STAT_INFO CA RMS: 1.117 ppm Count: 54 Average Difference: -0.183 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 1.257 ppm Count: 52 Average Difference: 0.148 +/- 1.260 ppm DATA CS_STAT_INFO HN RMS: 0.617 ppm Count: 54 Average Difference: 0.158 +/- 0.602 ppm