For BMRB entry 19162: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 178.378 -0.123 RESID 2 (A): CA 53.263 53.263 53.814 -0.551 RESID 2 (A): CB 18.411 18.411 19.271 -0.860 RESID 3 (K): N 119.081 119.081 120.843 -1.762 RESID 3 (K): C 176.752 176.752 175.178 1.574 RESID 3 (K): CA 57.816 57.816 56.538 1.278 RESID 3 (K): CB 31.751 31.751 30.436 1.315 RESID 3 (K): H 8.607 8.607 8.398 0.209 RESID 4 (N): N 118.255 118.255 118.286 -0.031 RESID 4 (N): C 176.029 176.029 176.202 -0.173 RESID 4 (N): CA 54.712 54.712 53.928 0.784 RESID 4 (N): CB 38.244 38.244 40.481 -2.237 RESID 4 (N): H 8.185 8.185 8.188 -0.003 RESID 5 (V): N 119.998 119.998 121.547 -1.549 RESID 5 (V): C 177.259 177.259 177.254 0.005 RESID 5 (V): CA 64.232 64.232 66.574 -2.342 RESID 5 (V): CB 31.524 31.524 31.645 -0.121 RESID 5 (V): H 7.857 7.857 7.687 0.170 RESID 6 (I): N 122.474 122.474 118.774 3.700 RESID 6 (I): C 177.009 177.009 178.115 -1.106 RESID 6 (I): CA 63.400 63.400 64.809 -1.409 RESID 6 (I): CB 37.177 37.177 37.481 -0.304 RESID 6 (I): H 8.062 8.062 7.825 0.237 RESID 7 (V): N 120.915 120.915 119.578 1.337 RESID 7 (V): C 177.009 177.009 177.955 -0.946 RESID 7 (V): CA 65.017 65.017 66.110 -1.093 RESID 7 (V): CB 31.309 31.309 31.483 -0.174 RESID 7 (V): H 7.993 7.993 7.474 0.519 RESID 8 (L): N 121.098 121.098 119.904 1.194 RESID 8 (L): C 178.655 178.655 178.740 -0.085 RESID 8 (L): CA 56.781 56.781 58.544 -1.763 RESID 8 (L): CB 41.010 41.010 41.301 -0.291 RESID 8 (L): H 8.061 8.061 7.850 0.211 RESID 9 (N): N 118.347 118.347 117.381 0.966 RESID 9 (N): C 176.695 176.695 177.201 -0.506 RESID 9 (N): CA 54.919 54.919 55.979 -1.060 RESID 9 (N): CB 38.674 38.674 37.997 0.677 RESID 9 (N): H 8.102 8.102 7.542 0.560 RESID 10 (A): N 124.124 124.124 121.913 2.211 RESID 10 (A): C 178.263 178.263 179.393 -1.130 RESID 10 (A): CA 54.505 54.505 54.941 -0.435 RESID 10 (A): CB 17.942 17.942 18.127 -0.185 RESID 10 (A): H 8.388 8.388 7.621 0.767 RESID 11 (A): N 119.814 119.814 119.997 -0.183 RESID 11 (A): C 179.204 179.204 179.447 -0.243 RESID 11 (A): CA 54.298 54.298 55.122 -0.824 RESID 11 (A): CB 17.942 17.942 17.889 0.053 RESID 11 (A): H 8.279 8.279 7.785 0.494 RESID 12 (S): N 113.303 113.303 114.842 -1.539 RESID 12 (S): C 175.873 175.873 176.471 -0.598 RESID 12 (S): CA 60.140 60.140 60.822 -0.682 RESID 12 (S): CB 63.221 63.221 62.534 0.687 RESID 12 (S): H 7.952 7.952 7.444 0.508 RESID 13 (A): N 124.308 124.308 123.273 1.035 RESID 13 (A): C 178.420 178.420 178.657 -0.237 RESID 13 (A): CA 53.470 53.470 54.752 -1.282 RESID 13 (A): CB 18.373 18.373 18.255 0.118 RESID 13 (A): H 7.924 7.924 7.420 0.504 RESID 14 (A): N 119.998 119.998 120.384 -0.386 RESID 14 (A): C 178.420 178.420 179.423 -1.003 RESID 14 (A): CA 53.263 53.263 53.934 -0.671 RESID 14 (A): CB 18.373 18.373 18.229 0.144 RESID 14 (A): H 7.965 7.965 7.502 0.463 RESID 15 (G): N 105.417 105.417 106.981 -1.564 RESID 15 (G): C 174.422 174.422 176.131 -1.709 RESID 15 (G): CA 45.605 45.605 46.369 -0.764 RESID 15 (G): H 8.020 8.020 7.558 0.462 RESID 16 (N): N 118.989 118.989 118.480 0.509 RESID 16 (N): C 175.598 175.598 176.143 -0.545 RESID 16 (N): CA 53.677 53.677 54.368 -0.691 RESID 16 (N): CB 38.621 38.621 38.370 0.251 RESID 16 (N): H 8.156 8.156 7.241 0.915 RESID 17 (H): N 119.081 119.081 119.930 -0.849 RESID 17 (H): C 176.068 176.068 174.831 1.237 RESID 17 (H): CA 56.781 56.781 56.745 0.036 RESID 17 (H): CB 29.942 29.942 27.971 1.971 RESID 17 (H): H 8.322 8.322 7.205 1.117 RESID 18 (G): N 109.543 109.543 110.607 -1.064 RESID 18 (G): C 175.206 175.206 173.549 1.657 RESID 18 (G): CA 47.054 47.054 44.486 2.568 RESID 18 (G): H 8.607 8.607 8.109 0.498 RESID 19 (F): N 120.640 120.640 124.505 -3.865 RESID 19 (F): C 176.695 176.695 175.691 1.004 RESID 19 (F): CA 60.507 60.507 58.995 1.512 RESID 19 (F): CB 38.638 38.638 38.204 0.434 RESID 19 (F): H 8.716 8.716 8.736 -0.020 RESID 20 (F): N 118.989 118.989 115.996 2.993 RESID 20 (F): C 176.617 176.617 176.953 -0.336 RESID 20 (F): CA 61.334 61.334 59.063 2.271 RESID 20 (F): CB 38.460 38.460 36.956 1.504 RESID 20 (F): H 8.143 8.143 7.130 1.013 RESID 21 (W): N 118.897 118.897 122.311 -3.414 RESID 21 (W): C 178.577 178.577 178.314 0.263 RESID 21 (W): CA 59.691 59.691 59.328 0.363 RESID 21 (W): CB 29.636 29.636 29.927 -0.291 RESID 21 (W): H 7.911 7.911 6.835 1.076 RESID 22 (G): N 105.692 105.692 106.850 -1.158 RESID 22 (G): C 174.657 174.657 175.727 -1.070 RESID 22 (G): CA 47.261 47.261 47.053 0.207 RESID 22 (G): H 8.306 8.306 7.541 0.765 RESID 23 (L): N 121.557 121.557 121.846 -0.289 RESID 23 (L): C 179.752 179.752 178.650 1.102 RESID 23 (L): CA 57.402 57.402 57.904 -0.502 RESID 23 (L): CB 40.579 40.579 41.709 -1.130 RESID 23 (L): H 7.993 7.993 7.594 0.399 RESID 24 (L): N 122.382 122.382 119.286 3.096 RESID 24 (L): C 178.185 178.185 178.417 -0.232 RESID 24 (L): CA 58.437 58.437 57.830 0.607 RESID 24 (L): CB 40.439 40.439 40.995 -0.555 RESID 24 (L): H 8.047 8.047 7.076 0.971 RESID 25 (V): N 118.255 118.255 118.704 -0.449 RESID 25 (V): C 177.636 177.636 177.837 -0.201 RESID 25 (V): CA 67.129 67.129 65.761 1.367 RESID 25 (V): CB 30.813 30.813 31.085 -0.272 RESID 25 (V): H 8.102 8.102 7.164 0.938 RESID 26 (V): N 118.072 118.072 116.479 1.593 RESID 26 (V): C 177.322 177.322 178.118 -0.796 RESID 26 (V): CA 66.686 66.686 66.946 -0.260 RESID 26 (V): CB 30.653 30.653 30.496 0.157 RESID 26 (V): H 8.088 8.088 7.376 0.712 RESID 27 (T): N 116.788 116.788 118.414 -1.626 RESID 27 (T): C 177.322 177.322 176.960 0.362 RESID 27 (T): CA 67.750 67.750 67.230 0.520 RESID 27 (T): H 8.047 8.047 7.761 0.286 RESID 28 (L): N 122.932 122.932 121.569 1.363 RESID 28 (L): C 178.499 178.499 178.743 -0.244 RESID 28 (L): CA 58.230 58.230 58.412 -0.182 RESID 28 (L): CB 40.794 40.794 41.562 -0.768 RESID 28 (L): H 8.429 8.429 7.839 0.590 RESID 29 (A): N 121.190 121.190 121.967 -0.777 RESID 29 (A): C 178.890 178.890 179.558 -0.668 RESID 29 (A): CA 55.333 55.333 54.836 0.497 RESID 29 (A): CB 17.727 17.727 18.140 -0.413 RESID 29 (A): H 8.607 8.607 7.692 0.915 RESID 30 (W): N 118.622 118.622 118.877 -0.255 RESID 30 (W): C 178.420 178.420 179.099 -0.679 RESID 30 (W): CA 60.300 60.300 60.969 -0.669 RESID 30 (W): CB 28.937 28.937 29.369 -0.432 RESID 30 (W): H 8.538 8.538 8.037 0.501 RESID 31 (H): N 117.888 117.888 119.891 -2.003 RESID 31 (H): C 177.949 177.949 177.771 0.178 RESID 31 (H): CA 59.886 59.886 60.080 -0.194 RESID 31 (H): CB 30.015 30.015 30.418 -0.403 RESID 31 (H): H 8.238 8.238 8.010 0.228 RESID 32 (V): N 116.788 116.788 115.377 1.411 RESID 32 (V): C 177.401 177.401 177.096 0.305 RESID 32 (V): CA 64.853 64.853 65.313 -0.460 RESID 32 (V): CB 30.877 30.877 30.522 0.355 RESID 32 (V): H 8.429 8.429 7.805 0.624 RESID 33 (K): N 120.548 120.548 121.340 -0.792 RESID 33 (K): C 177.636 177.636 178.816 -1.180 RESID 33 (K): CA 58.851 58.851 59.813 -0.962 RESID 33 (K): CB 31.134 31.134 31.680 -0.546 RESID 33 (K): H 8.047 8.047 7.535 0.512 RESID 34 (G): N 106.701 106.701 104.823 1.878 RESID 34 (G): C 174.814 174.814 175.762 -0.948 RESID 34 (G): CA 46.019 46.019 46.462 -0.443 RESID 34 (G): H 7.938 7.938 7.826 0.112 RESID 35 (R): N 118.164 118.164 121.032 -2.868 RESID 35 (R): C 176.460 176.460 178.330 -1.870 RESID 35 (R): CA 55.954 55.954 58.618 -2.664 RESID 35 (R): CB 29.799 29.799 30.059 -0.260 RESID 35 (R): H 7.624 7.624 7.463 0.161 RESID 36 (L): N 118.897 118.897 120.374 -1.477 RESID 36 (L): C 176.539 176.539 178.585 -2.046 RESID 36 (L): CA 55.540 55.540 57.714 -2.174 RESID 36 (L): CB 42.303 42.303 41.997 0.306 RESID 36 (L): H 7.720 7.720 8.091 -0.371 RESID 37 (V): N 118.530 118.530 118.334 0.196 RESID 37 (V): C 173.804 173.804 174.892 -1.088 RESID 37 (V): CA 59.472 59.472 67.908 -8.436 RESID 37 (V): CB 31.722 31.722 30.272 1.450 RESID 37 (V): H 7.911 7.911 7.412 0.499 RESID 38 (P): C 177.636 177.636 178.667 -1.031 RESID 38 (P): CA 63.611 63.611 65.007 -1.396 RESID 38 (P): CB 31.093 31.093 31.159 -0.066 RESID 39 (G): N 109.268 109.268 107.042 2.226 RESID 39 (G): C 174.422 174.422 174.708 -0.286 RESID 39 (G): CA 45.192 45.192 46.136 -0.944 RESID 39 (G): H 8.525 8.525 7.744 0.781 RESID 40 (A): N 123.391 123.391 122.437 0.954 RESID 40 (A): C 178.028 178.028 177.768 0.260 RESID 40 (A): CA 52.642 52.642 53.864 -1.222 RESID 40 (A): CB 18.804 18.804 18.968 -0.164 RESID 40 (A): H 7.965 7.965 7.443 0.522 RESID 41 (T): N 113.028 113.028 111.804 1.224 RESID 41 (T): C 175.363 175.363 173.727 1.636 RESID 41 (T): CA 62.162 62.162 62.050 0.112 RESID 41 (T): CB 69.467 69.467 68.783 0.684 RESID 41 (T): H 8.115 8.115 7.546 0.569 RESID 42 (Y): N 121.373 121.373 125.536 -4.163 RESID 42 (Y): C 176.303 176.303 173.978 2.325 RESID 42 (Y): CA 59.473 59.473 56.729 2.744 RESID 42 (Y): CB 37.992 37.992 38.420 -0.429 RESID 42 (Y): H 8.429 8.429 7.473 0.956 RESID 43 (L): N 119.906 119.906 120.948 -1.042 RESID 43 (L): C 177.405 177.405 176.391 1.014 RESID 43 (L): CA 55.540 55.540 53.717 1.823 RESID 43 (L): CB 41.455 41.455 44.294 -2.839 RESID 43 (L): H 7.899 7.899 8.372 -0.473 RESID 44 (S): N 115.779 115.779 115.902 -0.123 RESID 44 (S): C 175.049 175.049 173.715 1.334 RESID 44 (S): CA 59.058 59.058 57.837 1.221 RESID 44 (S): CB 63.649 63.649 63.071 0.578 RESID 44 (S): H 7.979 7.979 8.317 -0.338 RESID 45 (L): N 122.199 122.199 126.552 -4.353 RESID 45 (L): C 177.322 177.322 178.862 -1.540 RESID 45 (L): CA 55.747 55.747 54.894 0.853 RESID 45 (L): CB 41.441 41.441 42.347 -0.906 RESID 45 (L): H 8.211 8.211 8.653 -0.442 RESID 46 (G): N 105.325 105.325 107.137 -1.812 RESID 46 (G): C 174.422 174.422 175.580 -1.158 RESID 46 (G): CA 45.812 45.812 46.730 -0.918 RESID 46 (G): H 8.129 8.129 8.644 -0.515 RESID 47 (V): N 117.063 117.063 119.131 -2.068 RESID 47 (V): C 177.087 177.087 176.979 0.108 RESID 47 (V): CA 62.783 62.783 62.760 0.023 RESID 47 (V): CB 31.524 31.524 32.386 -0.862 RESID 47 (V): H 7.897 7.897 7.605 0.292 RESID 48 (W): N 121.465 121.465 123.028 -1.563 RESID 48 (W): C 175.284 175.284 175.840 -0.556 RESID 48 (W): CA 60.921 60.921 62.652 -1.731 RESID 48 (W): CB 27.644 27.644 27.973 -0.329 RESID 48 (W): H 7.938 7.938 8.509 -0.571 RESID 49 (P): C 177.610 177.610 178.403 -0.793 RESID 49 (P): CA 65.888 65.888 65.752 0.136 RESID 49 (P): CB 30.599 30.599 31.334 -0.735 RESID 50 (L): N 115.596 115.596 119.004 -3.408 RESID 50 (L): C 179.125 179.125 179.272 -0.147 RESID 50 (L): CA 57.195 57.195 57.595 -0.400 RESID 50 (L): CB 40.579 40.579 41.697 -1.118 RESID 50 (L): H 7.215 7.215 7.953 -0.738 RESID 51 (L): N 119.906 119.906 118.591 1.315 RESID 51 (L): C 178.812 178.812 179.076 -0.264 RESID 51 (L): CA 57.402 57.402 57.808 -0.406 RESID 51 (L): CB 41.027 41.027 41.160 -0.133 RESID 51 (L): H 7.856 7.856 7.501 0.355 RESID 52 (L): N 117.980 117.980 118.716 -0.736 RESID 52 (L): C 178.655 178.655 179.388 -0.733 RESID 52 (L): CA 57.753 57.753 57.599 0.153 RESID 52 (L): CB 40.974 40.974 40.740 0.234 RESID 52 (L): H 7.965 7.965 7.386 0.579 RESID 53 (V): N 117.063 117.063 116.876 0.187 RESID 53 (V): C 177.636 177.636 177.550 0.086 RESID 53 (V): CA 66.302 66.302 65.997 0.305 RESID 53 (V): CB 30.877 30.877 31.490 -0.613 RESID 53 (V): H 7.774 7.774 8.115 -0.341 RESID 54 (R): N 118.439 118.439 120.098 -1.659 RESID 54 (R): C 178.263 178.263 177.743 0.520 RESID 54 (R): CA 58.230 58.230 59.469 -1.239 RESID 54 (R): CB 29.368 29.368 30.037 -0.669 RESID 54 (R): H 7.665 7.665 8.153 -0.488 RESID 55 (L): N 117.888 117.888 118.711 -0.823 RESID 55 (L): C 177.649 177.649 178.335 -0.686 RESID 55 (L): CA 56.521 56.521 57.216 -0.695 RESID 55 (L): CB 42.097 42.097 41.909 0.188 RESID 55 (L): H 7.789 7.789 7.513 0.276 RESID 56 (L): N 116.146 116.146 118.695 -2.549 RESID 56 (L): C 176.930 176.930 178.161 -1.231 RESID 56 (L): CA 55.333 55.333 57.129 -1.796 RESID 56 (L): CB 41.990 41.990 41.916 0.074 RESID 56 (L): H 7.693 7.693 7.263 0.430 RESID 57 (R): N 118.897 118.897 119.744 -0.847 RESID 57 (R): C 173.795 173.795 176.213 -2.418 RESID 57 (R): CA 54.919 54.919 59.749 -4.830 RESID 57 (R): CB 29.153 29.153 28.620 0.533 RESID 57 (R): H 7.856 7.856 8.068 -0.212 RESID 58 (P): C 177.009 177.009 176.527 0.482 RESID 58 (P): CA 63.611 63.611 63.652 -0.041 RESID 58 (P): CB 31.027 31.027 31.820 -0.793 RESID 59 (H): N 119.264 119.264 116.131 3.133 RESID 59 (H): C 175.520 175.520 174.262 1.258 RESID 59 (H): CA 56.574 56.574 57.280 -0.706 RESID 59 (H): CB 30.446 30.446 30.268 0.178 RESID 59 (H): H 8.375 8.375 7.953 0.422 RESID 60 (R): N 122.382 122.382 121.144 1.238 RESID 60 (R): C 175.598 175.598 175.092 0.506 RESID 60 (R): CA 55.751 55.751 55.880 -0.129 RESID 60 (R): CB 30.064 30.064 30.988 -0.924 RESID 60 (R): H 7.980 7.980 8.611 -0.631 RESID 61 (A): N 125.041 125.041 124.430 0.611 RESID 61 (A): C 177.401 177.401 177.748 -0.347 RESID 61 (A): CA 52.228 52.228 54.275 -2.047 RESID 61 (A): CB 18.804 18.804 18.227 0.578 RESID 61 (A): H 8.320 8.320 8.842 -0.522 RESID 62 (L): N 121.281 121.281 119.885 1.396 RESID 62 (L): C 175.911 175.911 177.219 -1.308 RESID 62 (L): CA 54.919 54.919 53.885 1.034 RESID 62 (L): CB 41.657 41.657 40.433 1.224 RESID 62 (L): H 8.115 8.115 7.881 0.234 N HA C CA CB H RESID 3 (K): -1.762 ----- 1.574 1.278 1.315 0.209 RESID 4 (N): -0.031 ----- -0.173 0.784 -2.237 -0.003 RESID 5 (V): -1.549 ----- 0.005 -2.342 -0.121 0.170 RESID 6 (I): 3.700 ----- -1.106 -1.409 -0.304 0.237 RESID 7 (V): 1.337 ----- -0.946 -1.093 -0.174 0.519 RESID 8 (L): 1.194 ----- -0.085 -1.763 -0.291 0.211 RESID 9 (N): 0.966 ----- -0.506 -1.060 0.677 0.560 RESID 10 (A): 2.211 ----- -1.130 -0.435 -0.185 0.767 RESID 11 (A): -0.183 ----- -0.243 -0.824 0.053 0.494 RESID 12 (S): -1.539 ----- -0.598 -0.682 0.687 0.508 RESID 13 (A): 1.035 ----- -0.237 -1.282 0.118 0.504 RESID 14 (A): -0.386 ----- -1.003 -0.671 0.144 0.463 RESID 15 (G): -1.564 ----- -1.709 -0.764 ----- 0.462 RESID 16 (N): 0.509 ----- -0.545 -0.691 0.251 0.915 RESID 17 (H): -0.849 ----- 1.237 0.036 1.971 1.117 RESID 18 (G): -1.064 ----- 1.657 2.568 ----- 0.498 RESID 19 (F): -3.865 ----- 1.004 1.512 0.434 -0.020 RESID 20 (F): 2.993 ----- -0.336 2.271 1.504 1.013 RESID 21 (W): -3.414 ----- 0.263 0.363 -0.291 1.076 RESID 22 (G): -1.158 ----- -1.070 0.207 ----- 0.765 RESID 23 (L): -0.289 ----- 1.102 -0.502 -1.130 0.399 RESID 24 (L): 3.096 ----- -0.232 0.607 -0.555 0.971 RESID 25 (V): -0.449 ----- -0.201 1.367 -0.272 0.938 RESID 26 (V): 1.593 ----- -0.796 -0.260 0.157 0.712 RESID 27 (T): -1.626 ----- 0.362 0.520 ----- 0.286 RESID 28 (L): 1.363 ----- -0.244 -0.182 -0.768 0.590 RESID 29 (A): -0.777 ----- -0.668 0.497 -0.413 0.915 RESID 30 (W): -0.255 ----- -0.679 -0.669 -0.432 0.501 RESID 31 (H): -2.003 ----- 0.178 -0.194 -0.403 0.228 RESID 32 (V): 1.411 ----- 0.305 -0.460 0.355 0.624 RESID 33 (K): -0.792 ----- -1.180 -0.962 -0.546 0.512 RESID 34 (G): 1.878 ----- -0.948 -0.443 ----- 0.112 RESID 35 (R): -2.868 ----- -1.870 -2.664 -0.260 0.161 RESID 36 (L): -1.477 ----- -2.046 -2.174 0.306 -0.371 RESID 37 (V): 0.196 ----- -1.088 -8.436 1.450 0.499 RESID 38 (P): ----- ----- -1.031 -1.396 -0.066 ----- RESID 39 (G): 2.226 ----- -0.286 -0.944 ----- 0.781 RESID 40 (A): 0.954 ----- 0.260 -1.222 -0.164 0.522 RESID 41 (T): 1.224 ----- 1.636 0.112 0.684 0.569 RESID 42 (Y): -4.163 ----- 2.325 2.744 -0.429 0.956 RESID 43 (L): -1.042 ----- 1.014 1.823 -2.839 -0.473 RESID 44 (S): -0.123 ----- 1.334 1.221 0.578 -0.338 RESID 45 (L): -4.353 ----- -1.540 0.853 -0.906 -0.442 RESID 46 (G): -1.812 ----- -1.158 -0.918 ----- -0.515 RESID 47 (V): -2.068 ----- 0.108 0.023 -0.862 0.292 RESID 48 (W): -1.563 ----- -0.556 -1.731 -0.329 -0.571 RESID 49 (P): ----- ----- -0.793 0.136 -0.735 ----- RESID 50 (L): -3.408 ----- -0.147 -0.400 -1.118 -0.738 RESID 51 (L): 1.315 ----- -0.264 -0.406 -0.133 0.355 RESID 52 (L): -0.736 ----- -0.733 0.153 0.234 0.579 RESID 53 (V): 0.187 ----- 0.086 0.305 -0.613 -0.341 RESID 54 (R): -1.659 ----- 0.520 -1.239 -0.669 -0.488 RESID 55 (L): -0.823 ----- -0.686 -0.695 0.188 0.276 RESID 56 (L): -2.549 ----- -1.231 -1.796 0.074 0.430 RESID 57 (R): -0.847 ----- -2.418 -4.830 0.533 -0.212 RESID 58 (P): ----- ----- 0.482 -0.041 -0.793 ----- RESID 59 (H): 3.133 ----- 1.258 -0.706 0.178 0.422 RESID 60 (R): 1.238 ----- 0.506 -0.129 -0.924 -0.631 RESID 61 (A): 0.611 ----- -0.347 -2.047 0.578 -0.522 RESID 62 (L): 1.396 ----- -1.308 1.034 1.224 0.234 DATA CS_STAT_INFO N RMS: 1.894 ppm Count: 57 Average Difference: 0.303 +/- 1.886 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 61 Average Difference: 0.247 +/- 0.979 ppm DATA CS_STAT_INFO CA RMS: 1.709 ppm Count: 61 Average Difference: 0.469 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 54 Average Difference: 0.113 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 57 Average Difference: -0.310 +/- 0.485 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 176.837 1.418 RESID 2 (A): CA 53.263 53.263 53.146 0.117 RESID 2 (A): CB 18.411 18.411 18.731 -0.320 RESID 3 (K): N 119.081 119.081 119.431 -0.350 RESID 3 (K): C 176.752 176.752 175.055 1.697 RESID 3 (K): CA 57.816 57.816 56.124 1.692 RESID 3 (K): CB 31.751 31.751 32.477 -0.726 RESID 3 (K): H 8.607 8.607 8.135 0.472 RESID 4 (N): N 118.255 118.255 118.308 -0.053 RESID 4 (N): C 176.029 176.029 176.079 -0.050 RESID 4 (N): CA 54.712 54.712 54.264 0.448 RESID 4 (N): CB 38.244 38.244 40.259 -2.015 RESID 4 (N): H 8.185 8.185 8.399 -0.214 RESID 5 (V): N 119.998 119.998 120.697 -0.699 RESID 5 (V): C 177.259 177.259 177.842 -0.583 RESID 5 (V): CA 64.232 64.232 66.220 -1.988 RESID 5 (V): CB 31.524 31.524 31.538 -0.014 RESID 5 (V): H 7.857 7.857 8.056 -0.199 RESID 6 (I): N 122.474 122.474 118.385 4.089 RESID 6 (I): C 177.009 177.009 177.886 -0.877 RESID 6 (I): CA 63.400 63.400 64.865 -1.465 RESID 6 (I): CB 37.177 37.177 36.925 0.252 RESID 6 (I): H 8.062 8.062 8.004 0.058 RESID 7 (V): N 120.915 120.915 119.483 1.432 RESID 7 (V): C 177.009 177.009 178.443 -1.434 RESID 7 (V): CA 65.017 65.017 66.036 -1.019 RESID 7 (V): CB 31.309 31.309 30.759 0.550 RESID 7 (V): H 7.993 7.993 7.740 0.253 RESID 8 (L): N 121.098 121.098 120.286 0.812 RESID 8 (L): C 178.655 178.655 178.773 -0.118 RESID 8 (L): CA 56.781 56.781 58.624 -1.843 RESID 8 (L): CB 41.010 41.010 41.217 -0.207 RESID 8 (L): H 8.061 8.061 7.892 0.169 RESID 9 (N): N 118.347 118.347 117.301 1.046 RESID 9 (N): C 176.695 176.695 177.135 -0.440 RESID 9 (N): CA 54.919 54.919 56.037 -1.118 RESID 9 (N): CB 38.674 38.674 38.030 0.644 RESID 9 (N): H 8.102 8.102 7.553 0.549 RESID 10 (A): N 124.124 124.124 122.224 1.900 RESID 10 (A): C 178.263 178.263 179.133 -0.870 RESID 10 (A): CA 54.505 54.505 55.091 -0.586 RESID 10 (A): CB 17.942 17.942 18.346 -0.404 RESID 10 (A): H 8.388 8.388 7.597 0.791 RESID 11 (A): N 119.814 119.814 119.680 0.134 RESID 11 (A): C 179.204 179.204 179.343 -0.139 RESID 11 (A): CA 54.298 54.298 55.198 -0.900 RESID 11 (A): CB 17.942 17.942 18.056 -0.114 RESID 11 (A): H 8.279 8.279 7.846 0.433 RESID 12 (S): N 113.303 113.303 114.451 -1.148 RESID 12 (S): C 175.873 175.873 176.496 -0.623 RESID 12 (S): CA 60.140 60.140 60.981 -0.841 RESID 12 (S): CB 63.221 63.221 62.856 0.365 RESID 12 (S): H 7.952 7.952 7.355 0.597 RESID 13 (A): N 124.308 124.308 123.821 0.487 RESID 13 (A): C 178.420 178.420 178.532 -0.112 RESID 13 (A): CA 53.470 53.470 54.554 -1.084 RESID 13 (A): CB 18.373 18.373 18.117 0.256 RESID 13 (A): H 7.924 7.924 7.586 0.338 RESID 14 (A): N 119.998 119.998 120.861 -0.863 RESID 14 (A): C 178.420 178.420 179.557 -1.137 RESID 14 (A): CA 53.263 53.263 54.088 -0.825 RESID 14 (A): CB 18.373 18.373 18.213 0.160 RESID 14 (A): H 7.965 7.965 7.575 0.390 RESID 15 (G): N 105.417 105.417 107.421 -2.004 RESID 15 (G): C 174.422 174.422 176.011 -1.589 RESID 15 (G): CA 45.605 45.605 46.082 -0.477 RESID 15 (G): H 8.020 8.020 7.575 0.445 RESID 16 (N): N 118.989 118.989 119.584 -0.595 RESID 16 (N): C 175.598 175.598 176.176 -0.578 RESID 16 (N): CA 53.677 53.677 54.587 -0.910 RESID 16 (N): CB 38.621 38.621 38.779 -0.158 RESID 16 (N): H 8.156 8.156 7.240 0.916 RESID 17 (H): N 119.081 119.081 119.621 -0.540 RESID 17 (H): C 176.068 176.068 174.676 1.392 RESID 17 (H): CA 56.781 56.781 56.789 -0.008 RESID 17 (H): CB 29.942 29.942 28.319 1.623 RESID 17 (H): H 8.322 8.322 7.268 1.054 RESID 18 (G): N 109.543 109.543 110.966 -1.423 RESID 18 (G): C 175.206 175.206 173.629 1.577 RESID 18 (G): CA 47.054 47.054 44.624 2.430 RESID 18 (G): H 8.607 8.607 7.907 0.700 RESID 19 (F): N 120.640 120.640 124.588 -3.948 RESID 19 (F): C 176.695 176.695 175.765 0.930 RESID 19 (F): CA 60.507 60.507 59.193 1.314 RESID 19 (F): CB 38.638 38.638 38.290 0.348 RESID 19 (F): H 8.716 8.716 8.796 -0.080 RESID 20 (F): N 118.989 118.989 116.094 2.895 RESID 20 (F): C 176.617 176.617 176.856 -0.239 RESID 20 (F): CA 61.334 61.334 59.107 2.227 RESID 20 (F): CB 38.460 38.460 37.027 1.433 RESID 20 (F): H 8.143 8.143 7.218 0.925 RESID 21 (W): N 118.897 118.897 122.135 -3.238 RESID 21 (W): C 178.577 178.577 178.250 0.327 RESID 21 (W): CA 59.691 59.691 59.188 0.503 RESID 21 (W): CB 29.636 29.636 29.807 -0.171 RESID 21 (W): H 7.911 7.911 6.494 1.417 RESID 22 (G): N 105.692 105.692 106.750 -1.058 RESID 22 (G): C 174.657 174.657 175.759 -1.102 RESID 22 (G): CA 47.261 47.261 47.083 0.178 RESID 22 (G): H 8.306 8.306 7.575 0.731 RESID 23 (L): N 121.557 121.557 121.852 -0.295 RESID 23 (L): C 179.752 179.752 178.665 1.087 RESID 23 (L): CA 57.402 57.402 57.924 -0.522 RESID 23 (L): CB 40.579 40.579 41.712 -1.133 RESID 23 (L): H 7.993 7.993 7.549 0.444 RESID 24 (L): N 122.382 122.382 119.372 3.010 RESID 24 (L): C 178.185 178.185 178.541 -0.356 RESID 24 (L): CA 58.437 58.437 57.749 0.688 RESID 24 (L): CB 40.439 40.439 41.051 -0.612 RESID 24 (L): H 8.047 8.047 7.079 0.968 RESID 25 (V): N 118.255 118.255 118.538 -0.283 RESID 25 (V): C 177.636 177.636 177.588 0.048 RESID 25 (V): CA 67.129 67.129 66.421 0.708 RESID 25 (V): CB 30.813 30.813 31.618 -0.805 RESID 25 (V): H 8.102 8.102 7.035 1.067 RESID 26 (V): N 118.072 118.072 119.105 -1.033 RESID 26 (V): C 177.322 177.322 178.202 -0.880 RESID 26 (V): CA 66.686 66.686 66.820 -0.134 RESID 26 (V): CB 30.653 30.653 31.351 -0.698 RESID 26 (V): H 8.088 8.088 7.398 0.690 RESID 27 (T): N 116.788 116.788 117.273 -0.485 RESID 27 (T): C 177.322 177.322 176.783 0.539 RESID 27 (T): CA 67.750 67.750 67.046 0.704 RESID 27 (T): H 8.047 8.047 8.011 0.036 RESID 28 (L): N 122.932 122.932 122.667 0.265 RESID 28 (L): C 178.499 178.499 177.684 0.815 RESID 28 (L): CA 58.230 58.230 57.987 0.243 RESID 28 (L): CB 40.794 40.794 41.460 -0.666 RESID 28 (L): H 8.429 8.429 8.005 0.424 RESID 29 (A): N 121.190 121.190 121.887 -0.697 RESID 29 (A): C 178.890 178.890 179.195 -0.305 RESID 29 (A): CA 55.333 55.333 54.886 0.447 RESID 29 (A): CB 17.727 17.727 18.131 -0.404 RESID 29 (A): H 8.607 8.607 7.579 1.028 RESID 30 (W): N 118.622 118.622 118.769 -0.147 RESID 30 (W): C 178.420 178.420 179.008 -0.588 RESID 30 (W): CA 60.300 60.300 60.731 -0.431 RESID 30 (W): CB 28.937 28.937 29.519 -0.582 RESID 30 (W): H 8.538 8.538 7.667 0.871 RESID 31 (H): N 117.888 117.888 120.175 -2.287 RESID 31 (H): C 177.949 177.949 177.597 0.352 RESID 31 (H): CA 59.886 59.886 60.353 -0.467 RESID 31 (H): CB 30.015 30.015 30.136 -0.121 RESID 31 (H): H 8.238 8.238 8.103 0.135 RESID 32 (V): N 116.788 116.788 115.712 1.076 RESID 32 (V): C 177.401 177.401 176.993 0.408 RESID 32 (V): CA 64.853 64.853 64.352 0.501 RESID 32 (V): CB 30.877 30.877 30.285 0.593 RESID 32 (V): H 8.429 8.429 7.693 0.736 RESID 33 (K): N 120.548 120.548 121.619 -1.071 RESID 33 (K): C 177.636 177.636 179.098 -1.462 RESID 33 (K): CA 58.851 58.851 60.282 -1.431 RESID 33 (K): CB 31.134 31.134 31.660 -0.526 RESID 33 (K): H 8.047 8.047 7.738 0.309 RESID 34 (G): N 106.701 106.701 105.015 1.686 RESID 34 (G): C 174.814 174.814 175.976 -1.162 RESID 34 (G): CA 46.019 46.019 46.465 -0.446 RESID 34 (G): H 7.938 7.938 8.067 -0.129 RESID 35 (R): N 118.164 118.164 122.038 -3.874 RESID 35 (R): C 176.460 176.460 178.079 -1.619 RESID 35 (R): CA 55.954 55.954 58.403 -2.449 RESID 35 (R): CB 29.799 29.799 30.114 -0.315 RESID 35 (R): H 7.624 7.624 7.587 0.037 RESID 36 (L): N 118.897 118.897 119.278 -0.381 RESID 36 (L): C 176.539 176.539 178.547 -2.008 RESID 36 (L): CA 55.540 55.540 57.902 -2.362 RESID 36 (L): CB 42.303 42.303 42.054 0.249 RESID 36 (L): H 7.720 7.720 8.238 -0.518 RESID 37 (V): N 118.530 118.530 117.589 0.941 RESID 37 (V): C 173.804 173.804 175.304 -1.500 RESID 37 (V): CA 59.472 59.472 67.841 -8.369 RESID 37 (V): CB 31.722 31.722 29.180 2.542 RESID 37 (V): H 7.911 7.911 7.448 0.463 RESID 38 (P): C 177.636 177.636 179.122 -1.486 RESID 38 (P): CA 63.611 63.611 65.299 -1.688 RESID 38 (P): CB 31.093 31.093 31.279 -0.186 RESID 39 (G): N 109.268 109.268 107.261 2.007 RESID 39 (G): C 174.422 174.422 174.894 -0.472 RESID 39 (G): CA 45.192 45.192 46.549 -1.357 RESID 39 (G): H 8.525 8.525 7.713 0.812 RESID 40 (A): N 123.391 123.391 122.774 0.617 RESID 40 (A): C 178.028 178.028 177.827 0.201 RESID 40 (A): CA 52.642 52.642 53.842 -1.200 RESID 40 (A): CB 18.804 18.804 19.066 -0.262 RESID 40 (A): H 7.965 7.965 7.471 0.494 RESID 41 (T): N 113.028 113.028 112.875 0.153 RESID 41 (T): C 175.363 175.363 173.807 1.556 RESID 41 (T): CA 62.162 62.162 62.084 0.078 RESID 41 (T): CB 69.467 69.467 68.538 0.929 RESID 41 (T): H 8.115 8.115 7.637 0.478 RESID 42 (Y): N 121.373 121.373 126.349 -4.976 RESID 42 (Y): C 176.303 176.303 174.097 2.206 RESID 42 (Y): CA 59.473 59.473 56.797 2.676 RESID 42 (Y): CB 37.992 37.992 38.242 -0.250 RESID 42 (Y): H 8.429 8.429 7.311 1.118 RESID 43 (L): N 119.906 119.906 122.851 -2.945 RESID 43 (L): C 177.405 177.405 176.206 1.199 RESID 43 (L): CA 55.540 55.540 54.625 0.915 RESID 43 (L): CB 41.455 41.455 43.488 -2.033 RESID 43 (L): H 7.899 7.899 8.456 -0.557 RESID 44 (S): N 115.779 115.779 120.119 -4.340 RESID 44 (S): C 175.049 175.049 174.769 0.280 RESID 44 (S): CA 59.058 59.058 58.834 0.224 RESID 44 (S): CB 63.649 63.649 63.684 -0.035 RESID 44 (S): H 7.979 7.979 8.361 -0.382 RESID 45 (L): N 122.199 122.199 129.008 -6.809 RESID 45 (L): C 177.322 177.322 178.777 -1.455 RESID 45 (L): CA 55.747 55.747 55.593 0.154 RESID 45 (L): CB 41.441 41.441 42.216 -0.775 RESID 45 (L): H 8.211 8.211 8.915 -0.704 RESID 46 (G): N 105.325 105.325 108.447 -3.122 RESID 46 (G): C 174.422 174.422 174.701 -0.279 RESID 46 (G): CA 45.812 45.812 45.578 0.234 RESID 46 (G): H 8.129 8.129 8.494 -0.365 RESID 47 (V): N 117.063 117.063 118.808 -1.745 RESID 47 (V): C 177.087 177.087 175.830 1.257 RESID 47 (V): CA 62.783 62.783 62.453 0.330 RESID 47 (V): CB 31.524 31.524 32.265 -0.741 RESID 47 (V): H 7.897 7.897 7.610 0.287 RESID 48 (W): N 121.465 121.465 123.361 -1.896 RESID 48 (W): C 175.284 175.284 175.322 -0.038 RESID 48 (W): CA 60.921 60.921 61.530 -0.609 RESID 48 (W): CB 27.644 27.644 27.507 0.137 RESID 48 (W): H 7.938 7.938 8.513 -0.575 RESID 49 (P): C 177.610 177.610 178.232 -0.622 RESID 49 (P): CA 65.888 65.888 64.588 1.300 RESID 49 (P): CB 30.599 30.599 31.122 -0.523 RESID 50 (L): N 115.596 115.596 119.336 -3.740 RESID 50 (L): C 179.125 179.125 179.036 0.089 RESID 50 (L): CA 57.195 57.195 57.276 -0.081 RESID 50 (L): CB 40.579 40.579 41.183 -0.604 RESID 50 (L): H 7.215 7.215 7.917 -0.702 RESID 51 (L): N 119.906 119.906 118.107 1.799 RESID 51 (L): C 178.812 178.812 179.263 -0.451 RESID 51 (L): CA 57.402 57.402 57.632 -0.230 RESID 51 (L): CB 41.027 41.027 41.007 0.020 RESID 51 (L): H 7.856 7.856 7.434 0.422 RESID 52 (L): N 117.980 117.980 118.466 -0.486 RESID 52 (L): C 178.655 178.655 179.117 -0.462 RESID 52 (L): CA 57.753 57.753 57.564 0.189 RESID 52 (L): CB 40.974 40.974 40.988 -0.014 RESID 52 (L): H 7.965 7.965 7.288 0.677 RESID 53 (V): N 117.063 117.063 117.488 -0.425 RESID 53 (V): C 177.636 177.636 177.741 -0.105 RESID 53 (V): CA 66.302 66.302 65.873 0.429 RESID 53 (V): CB 30.877 30.877 30.922 -0.045 RESID 53 (V): H 7.774 7.774 7.444 0.330 RESID 54 (R): N 118.439 118.439 119.644 -1.205 RESID 54 (R): C 178.263 178.263 178.868 -0.605 RESID 54 (R): CA 58.230 58.230 59.276 -1.046 RESID 54 (R): CB 29.368 29.368 29.869 -0.501 RESID 54 (R): H 7.665 7.665 7.504 0.161 RESID 55 (L): N 117.888 117.888 119.471 -1.583 RESID 55 (L): C 177.649 177.649 178.657 -1.008 RESID 55 (L): CA 56.521 56.521 57.251 -0.730 RESID 55 (L): CB 42.097 42.097 41.354 0.743 RESID 55 (L): H 7.789 7.789 7.583 0.206 RESID 56 (L): N 116.146 116.146 119.017 -2.871 RESID 56 (L): C 176.930 176.930 178.427 -1.497 RESID 56 (L): CA 55.333 55.333 57.130 -1.796 RESID 56 (L): CB 41.990 41.990 42.011 -0.021 RESID 56 (L): H 7.693 7.693 7.334 0.359 RESID 57 (R): N 118.897 118.897 120.081 -1.184 RESID 57 (R): C 173.795 173.795 176.071 -2.276 RESID 57 (R): CA 54.919 54.919 59.627 -4.708 RESID 57 (R): CB 29.153 29.153 28.613 0.540 RESID 57 (R): H 7.856 7.856 8.293 -0.437 RESID 58 (P): C 177.009 177.009 176.580 0.429 RESID 58 (P): CA 63.611 63.611 63.614 -0.003 RESID 58 (P): CB 31.027 31.027 31.725 -0.698 RESID 59 (H): N 119.264 119.264 116.958 2.306 RESID 59 (H): C 175.520 175.520 174.113 1.407 RESID 59 (H): CA 56.574 56.574 57.369 -0.795 RESID 59 (H): CB 30.446 30.446 30.436 0.010 RESID 59 (H): H 8.375 8.375 8.022 0.353 RESID 60 (R): N 122.382 122.382 120.606 1.776 RESID 60 (R): C 175.598 175.598 173.835 1.763 RESID 60 (R): CA 55.751 55.751 55.818 -0.067 RESID 60 (R): CB 30.064 30.064 31.792 -1.728 RESID 60 (R): H 7.980 7.980 8.077 -0.097 RESID 61 (A): N 125.041 125.041 124.713 0.328 RESID 61 (A): C 177.401 177.401 176.418 0.983 RESID 61 (A): CA 52.228 52.228 52.318 -0.090 RESID 61 (A): CB 18.804 18.804 19.095 -0.291 RESID 61 (A): H 8.320 8.320 8.555 -0.235 RESID 62 (L): N 121.281 121.281 120.806 0.475 RESID 62 (L): C 175.911 175.911 177.474 -1.563 RESID 62 (L): CA 54.919 54.919 54.698 0.221 RESID 62 (L): CB 41.657 41.657 41.745 -0.087 RESID 62 (L): H 8.115 8.115 7.808 0.307 N HA C CA CB H RESID 3 (K): -0.350 ----- 1.697 1.692 -0.726 0.472 RESID 4 (N): -0.053 ----- -0.050 0.448 -2.015 -0.214 RESID 5 (V): -0.699 ----- -0.583 -1.988 -0.014 -0.199 RESID 6 (I): 4.089 ----- -0.877 -1.465 0.252 0.058 RESID 7 (V): 1.432 ----- -1.434 -1.019 0.550 0.253 RESID 8 (L): 0.812 ----- -0.118 -1.843 -0.207 0.169 RESID 9 (N): 1.046 ----- -0.440 -1.118 0.644 0.549 RESID 10 (A): 1.900 ----- -0.870 -0.586 -0.404 0.791 RESID 11 (A): 0.134 ----- -0.139 -0.900 -0.114 0.433 RESID 12 (S): -1.148 ----- -0.623 -0.841 0.365 0.597 RESID 13 (A): 0.487 ----- -0.112 -1.084 0.256 0.338 RESID 14 (A): -0.863 ----- -1.137 -0.825 0.160 0.390 RESID 15 (G): -2.004 ----- -1.589 -0.477 ----- 0.445 RESID 16 (N): -0.595 ----- -0.578 -0.910 -0.158 0.916 RESID 17 (H): -0.540 ----- 1.392 -0.008 1.623 1.054 RESID 18 (G): -1.423 ----- 1.577 2.430 ----- 0.700 RESID 19 (F): -3.948 ----- 0.930 1.314 0.348 -0.080 RESID 20 (F): 2.895 ----- -0.239 2.227 1.433 0.925 RESID 21 (W): -3.238 ----- 0.327 0.503 -0.171 1.417 RESID 22 (G): -1.058 ----- -1.102 0.178 ----- 0.731 RESID 23 (L): -0.295 ----- 1.087 -0.522 -1.133 0.444 RESID 24 (L): 3.010 ----- -0.356 0.688 -0.612 0.968 RESID 25 (V): -0.283 ----- 0.048 0.708 -0.805 1.067 RESID 26 (V): -1.033 ----- -0.880 -0.134 -0.698 0.690 RESID 27 (T): -0.485 ----- 0.539 0.704 ----- 0.036 RESID 28 (L): 0.265 ----- 0.815 0.243 -0.666 0.424 RESID 29 (A): -0.697 ----- -0.305 0.447 -0.404 1.028 RESID 30 (W): -0.147 ----- -0.588 -0.431 -0.582 0.871 RESID 31 (H): -2.287 ----- 0.352 -0.467 -0.121 0.135 RESID 32 (V): 1.076 ----- 0.408 0.501 0.593 0.736 RESID 33 (K): -1.071 ----- -1.462 -1.431 -0.526 0.309 RESID 34 (G): 1.686 ----- -1.162 -0.446 ----- -0.129 RESID 35 (R): -3.874 ----- -1.619 -2.449 -0.315 0.037 RESID 36 (L): -0.381 ----- -2.008 -2.362 0.249 -0.518 RESID 37 (V): 0.941 ----- -1.500 -8.369 2.542 0.463 RESID 38 (P): ----- ----- -1.486 -1.688 -0.186 ----- RESID 39 (G): 2.007 ----- -0.472 -1.357 ----- 0.812 RESID 40 (A): 0.617 ----- 0.201 -1.200 -0.262 0.494 RESID 41 (T): 0.153 ----- 1.556 0.078 0.929 0.478 RESID 42 (Y): -4.976 ----- 2.206 2.676 -0.250 1.118 RESID 43 (L): -2.945 ----- 1.199 0.915 -2.033 -0.557 RESID 44 (S): -4.340 ----- 0.280 0.224 -0.035 -0.382 RESID 45 (L): -6.809 ----- -1.455 0.154 -0.775 -0.704 RESID 46 (G): -3.122 ----- -0.279 0.234 ----- -0.365 RESID 47 (V): -1.745 ----- 1.257 0.330 -0.741 0.287 RESID 48 (W): -1.896 ----- -0.038 -0.609 0.137 -0.575 RESID 49 (P): ----- ----- -0.622 1.300 -0.523 ----- RESID 50 (L): -3.740 ----- 0.089 -0.081 -0.604 -0.702 RESID 51 (L): 1.799 ----- -0.451 -0.230 0.020 0.422 RESID 52 (L): -0.486 ----- -0.462 0.189 -0.014 0.677 RESID 53 (V): -0.425 ----- -0.105 0.429 -0.045 0.330 RESID 54 (R): -1.205 ----- -0.605 -1.046 -0.501 0.161 RESID 55 (L): -1.583 ----- -1.008 -0.730 0.743 0.206 RESID 56 (L): -2.871 ----- -1.497 -1.796 -0.021 0.359 RESID 57 (R): -1.184 ----- -2.276 -4.708 0.540 -0.437 RESID 58 (P): ----- ----- 0.429 -0.003 -0.698 ----- RESID 59 (H): 2.306 ----- 1.407 -0.795 0.010 0.353 RESID 60 (R): 1.776 ----- 1.763 -0.067 -1.728 -0.097 RESID 61 (A): 0.328 ----- 0.983 -0.090 -0.291 -0.235 RESID 62 (L): 0.475 ----- -1.563 0.221 -0.087 0.307 DATA CS_STAT_INFO N RMS: 2.162 ppm Count: 57 Average Difference: 0.606 +/- 2.093 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.070 ppm Count: 61 Average Difference: 0.166 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.637 ppm Count: 61 Average Difference: 0.412 +/- 1.598 ppm DATA CS_STAT_INFO CB RMS: 0.787 ppm Count: 54 Average Difference: 0.137 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.591 ppm Count: 57 Average Difference: -0.320 +/- 0.501 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 177.552 0.703 RESID 2 (A): CA 53.263 53.263 52.333 0.930 RESID 2 (A): CB 18.411 18.411 19.448 -1.037 RESID 3 (K): N 119.081 119.081 119.195 -0.114 RESID 3 (K): C 176.752 176.752 177.470 -0.718 RESID 3 (K): CA 57.816 57.816 57.185 0.631 RESID 3 (K): CB 31.751 31.751 33.047 -1.296 RESID 3 (K): H 8.607 8.607 8.404 0.203 RESID 4 (N): N 118.255 118.255 119.082 -0.827 RESID 4 (N): C 176.029 176.029 177.011 -0.982 RESID 4 (N): CA 54.712 54.712 55.967 -1.255 RESID 4 (N): CB 38.244 38.244 37.895 0.349 RESID 4 (N): H 8.185 8.185 8.685 -0.500 RESID 5 (V): N 119.998 119.998 117.865 2.133 RESID 5 (V): C 177.259 177.259 177.925 -0.666 RESID 5 (V): CA 64.232 64.232 65.328 -1.096 RESID 5 (V): CB 31.524 31.524 31.042 0.482 RESID 5 (V): H 7.857 7.857 7.876 -0.019 RESID 6 (I): N 122.474 122.474 119.833 2.641 RESID 6 (I): C 177.009 177.009 178.197 -1.188 RESID 6 (I): CA 63.400 63.400 64.736 -1.336 RESID 6 (I): CB 37.177 37.177 37.333 -0.156 RESID 6 (I): H 8.062 8.062 7.124 0.938 RESID 7 (V): N 120.915 120.915 119.761 1.154 RESID 7 (V): C 177.009 177.009 177.735 -0.726 RESID 7 (V): CA 65.017 65.017 67.002 -1.985 RESID 7 (V): CB 31.309 31.309 31.169 0.140 RESID 7 (V): H 7.993 7.993 8.371 -0.378 RESID 8 (L): N 121.098 121.098 119.815 1.283 RESID 8 (L): C 178.655 178.655 178.842 -0.187 RESID 8 (L): CA 56.781 56.781 58.109 -1.328 RESID 8 (L): CB 41.010 41.010 41.360 -0.350 RESID 8 (L): H 8.061 8.061 7.644 0.417 RESID 9 (N): N 118.347 118.347 117.487 0.860 RESID 9 (N): C 176.695 176.695 177.206 -0.511 RESID 9 (N): CA 54.919 54.919 56.368 -1.449 RESID 9 (N): CB 38.674 38.674 38.410 0.264 RESID 9 (N): H 8.102 8.102 7.652 0.450 RESID 10 (A): N 124.124 124.124 121.873 2.251 RESID 10 (A): C 178.263 178.263 179.389 -1.126 RESID 10 (A): CA 54.505 54.505 54.949 -0.444 RESID 10 (A): CB 17.942 17.942 18.117 -0.175 RESID 10 (A): H 8.388 8.388 7.676 0.712 RESID 11 (A): N 119.814 119.814 119.844 -0.030 RESID 11 (A): C 179.204 179.204 179.471 -0.267 RESID 11 (A): CA 54.298 54.298 55.167 -0.869 RESID 11 (A): CB 17.942 17.942 17.969 -0.027 RESID 11 (A): H 8.279 8.279 7.883 0.396 RESID 12 (S): N 113.303 113.303 114.664 -1.361 RESID 12 (S): C 175.873 175.873 176.469 -0.596 RESID 12 (S): CA 60.140 60.140 61.168 -1.028 RESID 12 (S): CB 63.221 63.221 62.812 0.409 RESID 12 (S): H 7.952 7.952 7.462 0.490 RESID 13 (A): N 124.308 124.308 123.741 0.567 RESID 13 (A): C 178.420 178.420 179.285 -0.865 RESID 13 (A): CA 53.470 53.470 54.700 -1.230 RESID 13 (A): CB 18.373 18.373 18.281 0.092 RESID 13 (A): H 7.924 7.924 7.531 0.393 RESID 14 (A): N 119.998 119.998 120.955 -0.957 RESID 14 (A): C 178.420 178.420 179.722 -1.302 RESID 14 (A): CA 53.263 53.263 54.538 -1.275 RESID 14 (A): CB 18.373 18.373 18.561 -0.188 RESID 14 (A): H 7.965 7.965 7.710 0.255 RESID 15 (G): N 105.417 105.417 107.152 -1.735 RESID 15 (G): C 174.422 174.422 175.786 -1.364 RESID 15 (G): CA 45.605 45.605 46.221 -0.616 RESID 15 (G): H 8.020 8.020 7.781 0.239 RESID 16 (N): N 118.989 118.989 118.253 0.736 RESID 16 (N): C 175.598 175.598 176.371 -0.773 RESID 16 (N): CA 53.677 53.677 54.655 -0.978 RESID 16 (N): CB 38.621 38.621 38.595 0.026 RESID 16 (N): H 8.156 8.156 7.496 0.660 RESID 17 (H): N 119.081 119.081 121.236 -2.155 RESID 17 (H): C 176.068 176.068 174.580 1.488 RESID 17 (H): CA 56.781 56.781 57.582 -0.801 RESID 17 (H): CB 29.942 29.942 28.083 1.859 RESID 17 (H): H 8.322 8.322 7.478 0.844 RESID 18 (G): N 109.543 109.543 114.071 -4.528 RESID 18 (G): C 175.206 175.206 173.381 1.825 RESID 18 (G): CA 47.054 47.054 44.307 2.747 RESID 18 (G): H 8.607 8.607 7.623 0.984 RESID 19 (F): N 120.640 120.640 125.566 -4.926 RESID 19 (F): C 176.695 176.695 175.829 0.866 RESID 19 (F): CA 60.507 60.507 58.586 1.921 RESID 19 (F): CB 38.638 38.638 37.932 0.706 RESID 19 (F): H 8.716 8.716 8.628 0.088 RESID 20 (F): N 118.989 118.989 116.299 2.690 RESID 20 (F): C 176.617 176.617 176.831 -0.214 RESID 20 (F): CA 61.334 61.334 59.389 1.945 RESID 20 (F): CB 38.460 38.460 37.102 1.358 RESID 20 (F): H 8.143 8.143 7.216 0.927 RESID 21 (W): N 118.897 118.897 121.922 -3.025 RESID 21 (W): C 178.577 178.577 178.247 0.330 RESID 21 (W): CA 59.691 59.691 59.117 0.574 RESID 21 (W): CB 29.636 29.636 29.645 -0.009 RESID 21 (W): H 7.911 7.911 6.298 1.613 RESID 22 (G): N 105.692 105.692 106.791 -1.099 RESID 22 (G): C 174.657 174.657 175.751 -1.094 RESID 22 (G): CA 47.261 47.261 46.839 0.422 RESID 22 (G): H 8.306 8.306 7.750 0.556 RESID 23 (L): N 121.557 121.557 122.416 -0.859 RESID 23 (L): C 179.752 179.752 178.489 1.263 RESID 23 (L): CA 57.402 57.402 57.140 0.262 RESID 23 (L): CB 40.579 40.579 41.785 -1.206 RESID 23 (L): H 7.993 7.993 7.628 0.365 RESID 24 (L): N 122.382 122.382 120.468 1.914 RESID 24 (L): C 178.185 178.185 178.907 -0.722 RESID 24 (L): CA 58.437 58.437 57.835 0.602 RESID 24 (L): CB 40.439 40.439 41.173 -0.734 RESID 24 (L): H 8.047 8.047 7.333 0.714 RESID 25 (V): N 118.255 118.255 117.583 0.672 RESID 25 (V): C 177.636 177.636 178.325 -0.689 RESID 25 (V): CA 67.129 67.129 66.097 1.032 RESID 25 (V): CB 30.813 30.813 30.816 -0.003 RESID 25 (V): H 8.102 8.102 7.140 0.962 RESID 26 (V): N 118.072 118.072 118.993 -0.921 RESID 26 (V): C 177.322 177.322 178.213 -0.891 RESID 26 (V): CA 66.686 66.686 66.779 -0.093 RESID 26 (V): CB 30.653 30.653 31.555 -0.902 RESID 26 (V): H 8.088 8.088 7.351 0.737 RESID 27 (T): N 116.788 116.788 114.991 1.797 RESID 27 (T): C 177.322 177.322 176.649 0.673 RESID 27 (T): CA 67.750 67.750 66.268 1.482 RESID 27 (T): H 8.047 8.047 8.047 -0.000 RESID 28 (L): N 122.932 122.932 123.222 -0.290 RESID 28 (L): C 178.499 178.499 178.074 0.425 RESID 28 (L): CA 58.230 58.230 58.181 0.049 RESID 28 (L): CB 40.794 40.794 41.668 -0.874 RESID 28 (L): H 8.429 8.429 8.100 0.329 RESID 29 (A): N 121.190 121.190 121.789 -0.599 RESID 29 (A): C 178.890 178.890 179.599 -0.709 RESID 29 (A): CA 55.333 55.333 54.924 0.409 RESID 29 (A): CB 17.727 17.727 18.185 -0.458 RESID 29 (A): H 8.607 8.607 7.671 0.936 RESID 30 (W): N 118.622 118.622 119.164 -0.542 RESID 30 (W): C 178.420 178.420 178.919 -0.499 RESID 30 (W): CA 60.300 60.300 60.940 -0.640 RESID 30 (W): CB 28.937 28.937 29.402 -0.465 RESID 30 (W): H 8.538 8.538 7.676 0.862 RESID 31 (H): N 117.888 117.888 119.681 -1.793 RESID 31 (H): C 177.949 177.949 177.684 0.265 RESID 31 (H): CA 59.886 59.886 59.918 -0.032 RESID 31 (H): CB 30.015 30.015 30.585 -0.570 RESID 31 (H): H 8.238 8.238 7.815 0.423 RESID 32 (V): N 116.788 116.788 114.861 1.927 RESID 32 (V): C 177.401 177.401 176.814 0.587 RESID 32 (V): CA 64.853 64.853 64.524 0.329 RESID 32 (V): CB 30.877 30.877 31.178 -0.301 RESID 32 (V): H 8.429 8.429 7.690 0.739 RESID 33 (K): N 120.548 120.548 120.984 -0.436 RESID 33 (K): C 177.636 177.636 178.906 -1.270 RESID 33 (K): CA 58.851 58.851 59.746 -0.895 RESID 33 (K): CB 31.134 31.134 31.681 -0.547 RESID 33 (K): H 8.047 8.047 7.489 0.558 RESID 34 (G): N 106.701 106.701 104.692 2.009 RESID 34 (G): C 174.814 174.814 176.161 -1.347 RESID 34 (G): CA 46.019 46.019 46.400 -0.381 RESID 34 (G): H 7.938 7.938 7.812 0.126 RESID 35 (R): N 118.164 118.164 121.488 -3.324 RESID 35 (R): C 176.460 176.460 178.337 -1.877 RESID 35 (R): CA 55.954 55.954 58.613 -2.659 RESID 35 (R): CB 29.799 29.799 29.849 -0.050 RESID 35 (R): H 7.624 7.624 7.496 0.128 RESID 36 (L): N 118.897 118.897 119.806 -0.909 RESID 36 (L): C 176.539 176.539 178.363 -1.824 RESID 36 (L): CA 55.540 55.540 57.850 -2.311 RESID 36 (L): CB 42.303 42.303 41.968 0.335 RESID 36 (L): H 7.720 7.720 7.958 -0.238 RESID 37 (V): N 118.530 118.530 117.662 0.868 RESID 37 (V): C 173.804 173.804 175.664 -1.860 RESID 37 (V): CA 59.472 59.472 67.228 -7.756 RESID 37 (V): CB 31.722 31.722 28.390 3.332 RESID 37 (V): H 7.911 7.911 7.472 0.439 RESID 38 (P): C 177.636 177.636 178.818 -1.182 RESID 38 (P): CA 63.611 63.611 65.094 -1.483 RESID 38 (P): CB 31.093 31.093 31.320 -0.227 RESID 39 (G): N 109.268 109.268 107.192 2.076 RESID 39 (G): C 174.422 174.422 175.841 -1.419 RESID 39 (G): CA 45.192 45.192 46.029 -0.837 RESID 39 (G): H 8.525 8.525 7.739 0.786 RESID 40 (A): N 123.391 123.391 124.140 -0.749 RESID 40 (A): C 178.028 178.028 178.097 -0.069 RESID 40 (A): CA 52.642 52.642 53.514 -0.873 RESID 40 (A): CB 18.804 18.804 19.103 -0.299 RESID 40 (A): H 7.965 7.965 7.655 0.310 RESID 41 (T): N 113.028 113.028 112.079 0.949 RESID 41 (T): C 175.363 175.363 173.476 1.887 RESID 41 (T): CA 62.162 62.162 62.433 -0.271 RESID 41 (T): CB 69.467 69.467 68.718 0.749 RESID 41 (T): H 8.115 8.115 7.457 0.658 RESID 42 (Y): N 121.373 121.373 121.629 -0.256 RESID 42 (Y): C 176.303 176.303 174.180 2.123 RESID 42 (Y): CA 59.473 59.473 56.401 3.072 RESID 42 (Y): CB 37.992 37.992 38.545 -0.553 RESID 42 (Y): H 8.429 8.429 7.872 0.557 RESID 43 (L): N 119.906 119.906 126.351 -6.445 RESID 43 (L): C 177.405 177.405 176.806 0.599 RESID 43 (L): CA 55.540 55.540 55.458 0.082 RESID 43 (L): CB 41.455 41.455 41.465 -0.009 RESID 43 (L): H 7.899 7.899 8.536 -0.637 RESID 44 (S): N 115.779 115.779 117.233 -1.454 RESID 44 (S): C 175.049 175.049 174.589 0.460 RESID 44 (S): CA 59.058 59.058 59.179 -0.121 RESID 44 (S): CB 63.649 63.649 63.675 -0.026 RESID 44 (S): H 7.979 7.979 8.150 -0.171 RESID 45 (L): N 122.199 122.199 128.347 -6.148 RESID 45 (L): C 177.322 177.322 179.042 -1.720 RESID 45 (L): CA 55.747 55.747 55.601 0.146 RESID 45 (L): CB 41.441 41.441 42.161 -0.720 RESID 45 (L): H 8.211 8.211 8.695 -0.484 RESID 46 (G): N 105.325 105.325 108.236 -2.911 RESID 46 (G): C 174.422 174.422 174.691 -0.269 RESID 46 (G): CA 45.812 45.812 45.578 0.234 RESID 46 (G): H 8.129 8.129 8.489 -0.360 RESID 47 (V): N 117.063 117.063 118.941 -1.878 RESID 47 (V): C 177.087 177.087 175.928 1.159 RESID 47 (V): CA 62.783 62.783 62.461 0.322 RESID 47 (V): CB 31.524 31.524 32.266 -0.742 RESID 47 (V): H 7.897 7.897 7.601 0.296 RESID 48 (W): N 121.465 121.465 123.349 -1.884 RESID 48 (W): C 175.284 175.284 175.361 -0.077 RESID 48 (W): CA 60.921 60.921 61.708 -0.787 RESID 48 (W): CB 27.644 27.644 27.418 0.226 RESID 48 (W): H 7.938 7.938 8.530 -0.592 RESID 49 (P): C 177.610 177.610 178.266 -0.656 RESID 49 (P): CA 65.888 65.888 64.599 1.289 RESID 49 (P): CB 30.599 30.599 31.217 -0.618 RESID 50 (L): N 115.596 115.596 119.181 -3.585 RESID 50 (L): C 179.125 179.125 179.071 0.054 RESID 50 (L): CA 57.195 57.195 57.614 -0.419 RESID 50 (L): CB 40.579 40.579 41.659 -1.080 RESID 50 (L): H 7.215 7.215 7.823 -0.608 RESID 51 (L): N 119.906 119.906 118.239 1.667 RESID 51 (L): C 178.812 178.812 179.117 -0.305 RESID 51 (L): CA 57.402 57.402 57.553 -0.151 RESID 51 (L): CB 41.027 41.027 40.966 0.061 RESID 51 (L): H 7.856 7.856 7.373 0.483 RESID 52 (L): N 117.980 117.980 118.786 -0.806 RESID 52 (L): C 178.655 178.655 179.037 -0.382 RESID 52 (L): CA 57.753 57.753 57.616 0.137 RESID 52 (L): CB 40.974 40.974 41.169 -0.195 RESID 52 (L): H 7.965 7.965 7.253 0.712 RESID 53 (V): N 117.063 117.063 118.643 -1.580 RESID 53 (V): C 177.636 177.636 177.686 -0.050 RESID 53 (V): CA 66.302 66.302 66.259 0.043 RESID 53 (V): CB 30.877 30.877 31.250 -0.373 RESID 53 (V): H 7.774 7.774 7.469 0.305 RESID 54 (R): N 118.439 118.439 119.806 -1.367 RESID 54 (R): C 178.263 178.263 177.828 0.435 RESID 54 (R): CA 58.230 58.230 59.473 -1.243 RESID 54 (R): CB 29.368 29.368 30.059 -0.691 RESID 54 (R): H 7.665 7.665 7.758 -0.093 RESID 55 (L): N 117.888 117.888 117.312 0.576 RESID 55 (L): C 177.649 177.649 178.860 -1.211 RESID 55 (L): CA 56.521 56.521 57.501 -0.980 RESID 55 (L): CB 42.097 42.097 42.089 0.008 RESID 55 (L): H 7.789 7.789 7.534 0.255 RESID 56 (L): N 116.146 116.146 119.024 -2.878 RESID 56 (L): C 176.930 176.930 177.968 -1.038 RESID 56 (L): CA 55.333 55.333 57.116 -1.783 RESID 56 (L): CB 41.990 41.990 42.012 -0.022 RESID 56 (L): H 7.693 7.693 7.246 0.447 RESID 57 (R): N 118.897 118.897 119.723 -0.826 RESID 57 (R): C 173.795 173.795 176.359 -2.564 RESID 57 (R): CA 54.919 54.919 59.618 -4.699 RESID 57 (R): CB 29.153 29.153 28.690 0.463 RESID 57 (R): H 7.856 7.856 8.101 -0.245 RESID 58 (P): C 177.009 177.009 176.514 0.495 RESID 58 (P): CA 63.611 63.611 63.631 -0.020 RESID 58 (P): CB 31.027 31.027 31.757 -0.730 RESID 59 (H): N 119.264 119.264 116.646 2.618 RESID 59 (H): C 175.520 175.520 173.963 1.557 RESID 59 (H): CA 56.574 56.574 57.245 -0.671 RESID 59 (H): CB 30.446 30.446 30.389 0.057 RESID 59 (H): H 8.375 8.375 8.022 0.353 RESID 60 (R): N 122.382 122.382 121.285 1.097 RESID 60 (R): C 175.598 175.598 175.103 0.495 RESID 60 (R): CA 55.751 55.751 55.926 -0.175 RESID 60 (R): CB 30.064 30.064 31.910 -1.846 RESID 60 (R): H 7.980 7.980 8.337 -0.357 RESID 61 (A): N 125.041 125.041 127.179 -2.138 RESID 61 (A): C 177.401 177.401 177.600 -0.199 RESID 61 (A): CA 52.228 52.228 53.467 -1.239 RESID 61 (A): CB 18.804 18.804 18.345 0.460 RESID 61 (A): H 8.320 8.320 8.757 -0.437 RESID 62 (L): N 121.281 121.281 119.728 1.553 RESID 62 (L): C 175.911 175.911 177.348 -1.437 RESID 62 (L): CA 54.919 54.919 54.962 -0.043 RESID 62 (L): CB 41.657 41.657 42.113 -0.456 RESID 62 (L): H 8.115 8.115 7.681 0.434 N HA C CA CB H RESID 3 (K): -0.114 ----- -0.718 0.631 -1.296 0.203 RESID 4 (N): -0.827 ----- -0.982 -1.255 0.349 -0.500 RESID 5 (V): 2.133 ----- -0.666 -1.096 0.482 -0.019 RESID 6 (I): 2.641 ----- -1.188 -1.336 -0.156 0.938 RESID 7 (V): 1.154 ----- -0.726 -1.985 0.140 -0.378 RESID 8 (L): 1.283 ----- -0.187 -1.328 -0.350 0.417 RESID 9 (N): 0.860 ----- -0.511 -1.449 0.264 0.450 RESID 10 (A): 2.251 ----- -1.126 -0.444 -0.175 0.712 RESID 11 (A): -0.030 ----- -0.267 -0.869 -0.027 0.396 RESID 12 (S): -1.361 ----- -0.596 -1.028 0.409 0.490 RESID 13 (A): 0.567 ----- -0.865 -1.230 0.092 0.393 RESID 14 (A): -0.957 ----- -1.302 -1.275 -0.188 0.255 RESID 15 (G): -1.735 ----- -1.364 -0.616 ----- 0.239 RESID 16 (N): 0.736 ----- -0.773 -0.978 0.026 0.660 RESID 17 (H): -2.155 ----- 1.488 -0.801 1.859 0.844 RESID 18 (G): -4.528 ----- 1.825 2.747 ----- 0.984 RESID 19 (F): -4.926 ----- 0.866 1.921 0.706 0.088 RESID 20 (F): 2.690 ----- -0.214 1.945 1.358 0.927 RESID 21 (W): -3.025 ----- 0.330 0.574 -0.009 1.613 RESID 22 (G): -1.099 ----- -1.094 0.422 ----- 0.556 RESID 23 (L): -0.859 ----- 1.263 0.262 -1.206 0.365 RESID 24 (L): 1.914 ----- -0.722 0.602 -0.734 0.714 RESID 25 (V): 0.672 ----- -0.689 1.032 -0.003 0.962 RESID 26 (V): -0.921 ----- -0.891 -0.093 -0.902 0.737 RESID 27 (T): 1.797 ----- 0.673 1.482 ----- -0.000 RESID 28 (L): -0.290 ----- 0.425 0.049 -0.874 0.329 RESID 29 (A): -0.599 ----- -0.709 0.409 -0.458 0.936 RESID 30 (W): -0.542 ----- -0.499 -0.640 -0.465 0.862 RESID 31 (H): -1.793 ----- 0.265 -0.032 -0.570 0.423 RESID 32 (V): 1.927 ----- 0.587 0.329 -0.301 0.739 RESID 33 (K): -0.436 ----- -1.270 -0.895 -0.547 0.558 RESID 34 (G): 2.009 ----- -1.347 -0.381 ----- 0.126 RESID 35 (R): -3.324 ----- -1.877 -2.659 -0.050 0.128 RESID 36 (L): -0.909 ----- -1.824 -2.311 0.335 -0.238 RESID 37 (V): 0.868 ----- -1.860 -7.756 3.332 0.439 RESID 38 (P): ----- ----- -1.182 -1.483 -0.227 ----- RESID 39 (G): 2.076 ----- -1.419 -0.837 ----- 0.786 RESID 40 (A): -0.749 ----- -0.069 -0.873 -0.299 0.310 RESID 41 (T): 0.949 ----- 1.887 -0.271 0.749 0.658 RESID 42 (Y): -0.256 ----- 2.123 3.072 -0.553 0.557 RESID 43 (L): -6.445 ----- 0.599 0.082 -0.009 -0.637 RESID 44 (S): -1.454 ----- 0.460 -0.121 -0.026 -0.171 RESID 45 (L): -6.148 ----- -1.720 0.146 -0.720 -0.484 RESID 46 (G): -2.911 ----- -0.269 0.234 ----- -0.360 RESID 47 (V): -1.878 ----- 1.159 0.322 -0.742 0.296 RESID 48 (W): -1.884 ----- -0.077 -0.787 0.226 -0.592 RESID 49 (P): ----- ----- -0.656 1.289 -0.618 ----- RESID 50 (L): -3.585 ----- 0.054 -0.419 -1.080 -0.608 RESID 51 (L): 1.667 ----- -0.305 -0.151 0.061 0.483 RESID 52 (L): -0.806 ----- -0.382 0.137 -0.195 0.712 RESID 53 (V): -1.580 ----- -0.050 0.043 -0.373 0.305 RESID 54 (R): -1.367 ----- 0.435 -1.243 -0.691 -0.093 RESID 55 (L): 0.576 ----- -1.211 -0.980 0.008 0.255 RESID 56 (L): -2.878 ----- -1.038 -1.783 -0.022 0.447 RESID 57 (R): -0.826 ----- -2.564 -4.699 0.463 -0.245 RESID 58 (P): ----- ----- 0.495 -0.020 -0.730 ----- RESID 59 (H): 2.618 ----- 1.557 -0.671 0.057 0.353 RESID 60 (R): 1.097 ----- 0.495 -0.175 -1.846 -0.357 RESID 61 (A): -2.138 ----- -0.199 -1.239 0.460 -0.437 RESID 62 (L): 1.553 ----- -1.437 -0.043 -0.456 0.434 DATA CS_STAT_INFO N RMS: 2.200 ppm Count: 57 Average Difference: 0.549 +/- 2.150 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.065 ppm Count: 61 Average Difference: 0.314 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.619 ppm Count: 61 Average Difference: 0.452 +/- 1.567 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 54 Average Difference: 0.122 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 57 Average Difference: -0.315 +/- 0.484 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 177.883 0.372 RESID 2 (A): CA 53.263 53.263 53.355 -0.092 RESID 2 (A): CB 18.411 18.411 19.224 -0.812 RESID 3 (K): N 119.081 119.081 117.596 1.485 RESID 3 (K): C 176.752 176.752 175.375 1.377 RESID 3 (K): CA 57.816 57.816 55.276 2.540 RESID 3 (K): CB 31.751 31.751 32.992 -1.241 RESID 3 (K): H 8.607 8.607 7.916 0.691 RESID 4 (N): N 118.255 118.255 115.354 2.901 RESID 4 (N): C 176.029 176.029 174.087 1.942 RESID 4 (N): CA 54.712 54.712 53.830 0.882 RESID 4 (N): CB 38.244 38.244 37.535 0.709 RESID 4 (N): H 8.185 8.185 8.626 -0.441 RESID 5 (V): N 119.998 119.998 112.098 7.900 RESID 5 (V): C 177.259 177.259 176.587 0.672 RESID 5 (V): CA 64.232 64.232 62.790 1.442 RESID 5 (V): CB 31.524 31.524 32.190 -0.666 RESID 5 (V): H 7.857 7.857 7.502 0.355 RESID 6 (I): N 122.474 122.474 122.155 0.319 RESID 6 (I): C 177.009 177.009 177.866 -0.857 RESID 6 (I): CA 63.400 63.400 65.319 -1.919 RESID 6 (I): CB 37.177 37.177 37.675 -0.499 RESID 6 (I): H 8.062 8.062 8.282 -0.220 RESID 7 (V): N 120.915 120.915 119.925 0.990 RESID 7 (V): C 177.009 177.009 177.487 -0.478 RESID 7 (V): CA 65.017 65.017 66.082 -1.065 RESID 7 (V): CB 31.309 31.309 31.834 -0.525 RESID 7 (V): H 7.993 7.993 7.822 0.171 RESID 8 (L): N 121.098 121.098 119.369 1.729 RESID 8 (L): C 178.655 178.655 179.036 -0.381 RESID 8 (L): CA 56.781 56.781 57.879 -1.098 RESID 8 (L): CB 41.010 41.010 41.513 -0.503 RESID 8 (L): H 8.061 8.061 7.322 0.739 RESID 9 (N): N 118.347 118.347 117.433 0.914 RESID 9 (N): C 176.695 176.695 177.159 -0.464 RESID 9 (N): CA 54.919 54.919 56.386 -1.467 RESID 9 (N): CB 38.674 38.674 38.438 0.236 RESID 9 (N): H 8.102 8.102 7.681 0.421 RESID 10 (A): N 124.124 124.124 122.076 2.048 RESID 10 (A): C 178.263 178.263 179.374 -1.111 RESID 10 (A): CA 54.505 54.505 54.986 -0.481 RESID 10 (A): CB 17.942 17.942 18.097 -0.155 RESID 10 (A): H 8.388 8.388 7.766 0.622 RESID 11 (A): N 119.814 119.814 120.544 -0.730 RESID 11 (A): C 179.204 179.204 179.655 -0.451 RESID 11 (A): CA 54.298 54.298 55.036 -0.738 RESID 11 (A): CB 17.942 17.942 18.007 -0.065 RESID 11 (A): H 8.279 8.279 7.892 0.387 RESID 12 (S): N 113.303 113.303 114.605 -1.302 RESID 12 (S): C 175.873 175.873 176.440 -0.567 RESID 12 (S): CA 60.140 60.140 61.091 -0.951 RESID 12 (S): CB 63.221 63.221 62.794 0.427 RESID 12 (S): H 7.952 7.952 7.600 0.352 RESID 13 (A): N 124.308 124.308 123.019 1.289 RESID 13 (A): C 178.420 178.420 179.252 -0.832 RESID 13 (A): CA 53.470 53.470 54.861 -1.391 RESID 13 (A): CB 18.373 18.373 18.063 0.310 RESID 13 (A): H 7.924 7.924 7.762 0.162 RESID 14 (A): N 119.998 119.998 121.033 -1.035 RESID 14 (A): C 178.420 178.420 179.708 -1.288 RESID 14 (A): CA 53.263 53.263 54.577 -1.314 RESID 14 (A): CB 18.373 18.373 18.588 -0.215 RESID 14 (A): H 7.965 7.965 7.829 0.136 RESID 15 (G): N 105.417 105.417 107.445 -2.028 RESID 15 (G): C 174.422 174.422 175.995 -1.573 RESID 15 (G): CA 45.605 45.605 46.345 -0.740 RESID 15 (G): H 8.020 8.020 7.823 0.197 RESID 16 (N): N 118.989 118.989 119.758 -0.769 RESID 16 (N): C 175.598 175.598 175.874 -0.276 RESID 16 (N): CA 53.677 53.677 54.097 -0.420 RESID 16 (N): CB 38.621 38.621 38.454 0.167 RESID 16 (N): H 8.156 8.156 7.533 0.623 RESID 17 (H): N 119.081 119.081 121.287 -2.206 RESID 17 (H): C 176.068 176.068 174.629 1.439 RESID 17 (H): CA 56.781 56.781 57.437 -0.656 RESID 17 (H): CB 29.942 29.942 28.499 1.443 RESID 17 (H): H 8.322 8.322 7.517 0.805 RESID 18 (G): N 109.543 109.543 113.729 -4.186 RESID 18 (G): C 175.206 175.206 173.443 1.763 RESID 18 (G): CA 47.054 47.054 44.702 2.352 RESID 18 (G): H 8.607 8.607 7.578 1.029 RESID 19 (F): N 120.640 120.640 125.937 -5.297 RESID 19 (F): C 176.695 176.695 175.654 1.041 RESID 19 (F): CA 60.507 60.507 59.206 1.301 RESID 19 (F): CB 38.638 38.638 38.381 0.257 RESID 19 (F): H 8.716 8.716 8.458 0.258 RESID 20 (F): N 118.989 118.989 116.622 2.367 RESID 20 (F): C 176.617 176.617 177.642 -1.025 RESID 20 (F): CA 61.334 61.334 61.173 0.161 RESID 20 (F): CB 38.460 38.460 37.880 0.580 RESID 20 (F): H 8.143 8.143 7.799 0.344 RESID 21 (W): N 118.897 118.897 121.061 -2.164 RESID 21 (W): C 178.577 178.577 178.329 0.248 RESID 21 (W): CA 59.691 59.691 60.912 -1.221 RESID 21 (W): CB 29.636 29.636 29.692 -0.056 RESID 21 (W): H 7.911 7.911 8.439 -0.528 RESID 22 (G): N 105.692 105.692 106.678 -0.986 RESID 22 (G): C 174.657 174.657 175.747 -1.090 RESID 22 (G): CA 47.261 47.261 47.144 0.117 RESID 22 (G): H 8.306 8.306 7.789 0.517 RESID 23 (L): N 121.557 121.557 121.908 -0.351 RESID 23 (L): C 179.752 179.752 178.642 1.110 RESID 23 (L): CA 57.402 57.402 57.573 -0.171 RESID 23 (L): CB 40.579 40.579 41.553 -0.974 RESID 23 (L): H 7.993 7.993 7.327 0.666 RESID 24 (L): N 122.382 122.382 119.210 3.172 RESID 24 (L): C 178.185 178.185 178.296 -0.111 RESID 24 (L): CA 58.437 58.437 57.809 0.628 RESID 24 (L): CB 40.439 40.439 41.378 -0.939 RESID 24 (L): H 8.047 8.047 7.060 0.987 RESID 25 (V): N 118.255 118.255 118.716 -0.461 RESID 25 (V): C 177.636 177.636 177.861 -0.225 RESID 25 (V): CA 67.129 67.129 65.643 1.486 RESID 25 (V): CB 30.813 30.813 30.993 -0.180 RESID 25 (V): H 8.102 8.102 7.020 1.082 RESID 26 (V): N 118.072 118.072 119.240 -1.168 RESID 26 (V): C 177.322 177.322 178.373 -1.051 RESID 26 (V): CA 66.686 66.686 66.910 -0.224 RESID 26 (V): CB 30.653 30.653 30.655 -0.002 RESID 26 (V): H 8.088 8.088 7.379 0.709 RESID 27 (T): N 116.788 116.788 117.426 -0.638 RESID 27 (T): C 177.322 177.322 176.897 0.425 RESID 27 (T): CA 67.750 67.750 67.018 0.732 RESID 27 (T): H 8.047 8.047 7.795 0.252 RESID 28 (L): N 122.932 122.932 121.663 1.269 RESID 28 (L): C 178.499 178.499 179.024 -0.525 RESID 28 (L): CA 58.230 58.230 58.499 -0.269 RESID 28 (L): CB 40.794 40.794 41.516 -0.722 RESID 28 (L): H 8.429 8.429 8.125 0.304 RESID 29 (A): N 121.190 121.190 121.746 -0.556 RESID 29 (A): C 178.890 178.890 180.178 -1.288 RESID 29 (A): CA 55.333 55.333 54.801 0.532 RESID 29 (A): CB 17.727 17.727 18.240 -0.513 RESID 29 (A): H 8.607 8.607 7.754 0.853 RESID 30 (W): N 118.622 118.622 119.484 -0.862 RESID 30 (W): C 178.420 178.420 178.864 -0.444 RESID 30 (W): CA 60.300 60.300 60.869 -0.569 RESID 30 (W): CB 28.937 28.937 29.404 -0.467 RESID 30 (W): H 8.538 8.538 8.178 0.360 RESID 31 (H): N 117.888 117.888 119.387 -1.499 RESID 31 (H): C 177.949 177.949 176.948 1.001 RESID 31 (H): CA 59.886 59.886 59.419 0.467 RESID 31 (H): CB 30.015 30.015 30.505 -0.490 RESID 31 (H): H 8.238 8.238 7.988 0.250 RESID 32 (V): N 116.788 116.788 113.894 2.894 RESID 32 (V): C 177.401 177.401 176.719 0.682 RESID 32 (V): CA 64.853 64.853 64.087 0.766 RESID 32 (V): CB 30.877 30.877 30.767 0.110 RESID 32 (V): H 8.429 8.429 7.707 0.722 RESID 33 (K): N 120.548 120.548 121.299 -0.751 RESID 33 (K): C 177.636 177.636 178.749 -1.113 RESID 33 (K): CA 58.851 58.851 59.860 -1.009 RESID 33 (K): CB 31.134 31.134 31.609 -0.475 RESID 33 (K): H 8.047 8.047 7.509 0.538 RESID 34 (G): N 106.701 106.701 105.074 1.627 RESID 34 (G): C 174.814 174.814 176.390 -1.576 RESID 34 (G): CA 46.019 46.019 46.533 -0.514 RESID 34 (G): H 7.938 7.938 7.989 -0.051 RESID 35 (R): N 118.164 118.164 121.678 -3.514 RESID 35 (R): C 176.460 176.460 178.299 -1.839 RESID 35 (R): CA 55.954 55.954 57.550 -1.596 RESID 35 (R): CB 29.799 29.799 29.353 0.446 RESID 35 (R): H 7.624 7.624 7.468 0.156 RESID 36 (L): N 118.897 118.897 119.694 -0.797 RESID 36 (L): C 176.539 176.539 178.237 -1.698 RESID 36 (L): CA 55.540 55.540 57.878 -2.338 RESID 36 (L): CB 42.303 42.303 41.870 0.433 RESID 36 (L): H 7.720 7.720 8.034 -0.314 RESID 37 (V): N 118.530 118.530 117.459 1.071 RESID 37 (V): C 173.804 173.804 175.265 -1.461 RESID 37 (V): CA 59.472 59.472 67.801 -8.329 RESID 37 (V): CB 31.722 31.722 29.066 2.656 RESID 37 (V): H 7.911 7.911 7.387 0.524 RESID 38 (P): C 177.636 177.636 177.810 -0.174 RESID 38 (P): CA 63.611 63.611 64.926 -1.315 RESID 38 (P): CB 31.093 31.093 31.450 -0.356 RESID 39 (G): N 109.268 109.268 105.600 3.668 RESID 39 (G): C 174.422 174.422 175.123 -0.701 RESID 39 (G): CA 45.192 45.192 46.179 -0.987 RESID 39 (G): H 8.525 8.525 7.589 0.936 RESID 40 (A): N 123.391 123.391 122.690 0.701 RESID 40 (A): C 178.028 178.028 177.549 0.479 RESID 40 (A): CA 52.642 52.642 53.981 -1.339 RESID 40 (A): CB 18.804 18.804 19.167 -0.363 RESID 40 (A): H 7.965 7.965 7.491 0.474 RESID 41 (T): N 113.028 113.028 111.380 1.648 RESID 41 (T): C 175.363 175.363 173.706 1.657 RESID 41 (T): CA 62.162 62.162 61.827 0.335 RESID 41 (T): CB 69.467 69.467 68.796 0.671 RESID 41 (T): H 8.115 8.115 7.501 0.614 RESID 42 (Y): N 121.373 121.373 125.385 -4.012 RESID 42 (Y): C 176.303 176.303 173.832 2.471 RESID 42 (Y): CA 59.473 59.473 56.797 2.676 RESID 42 (Y): CB 37.992 37.992 38.127 -0.135 RESID 42 (Y): H 8.429 8.429 7.546 0.883 RESID 43 (L): N 119.906 119.906 120.946 -1.040 RESID 43 (L): C 177.405 177.405 176.741 0.664 RESID 43 (L): CA 55.540 55.540 53.651 1.889 RESID 43 (L): CB 41.455 41.455 44.291 -2.836 RESID 43 (L): H 7.899 7.899 8.269 -0.370 RESID 44 (S): N 115.779 115.779 115.287 0.492 RESID 44 (S): C 175.049 175.049 174.555 0.494 RESID 44 (S): CA 59.058 59.058 57.509 1.549 RESID 44 (S): CB 63.649 63.649 62.772 0.877 RESID 44 (S): H 7.979 7.979 8.321 -0.342 RESID 45 (L): N 122.199 122.199 124.941 -2.742 RESID 45 (L): C 177.322 177.322 178.647 -1.325 RESID 45 (L): CA 55.747 55.747 55.939 -0.192 RESID 45 (L): CB 41.441 41.441 42.020 -0.579 RESID 45 (L): H 8.211 8.211 8.346 -0.135 RESID 46 (G): N 105.325 105.325 106.252 -0.927 RESID 46 (G): C 174.422 174.422 174.975 -0.553 RESID 46 (G): CA 45.812 45.812 45.443 0.369 RESID 46 (G): H 8.129 8.129 8.496 -0.367 RESID 47 (V): N 117.063 117.063 114.680 2.383 RESID 47 (V): C 177.087 177.087 176.328 0.759 RESID 47 (V): CA 62.783 62.783 61.915 0.868 RESID 47 (V): CB 31.524 31.524 32.822 -1.298 RESID 47 (V): H 7.897 7.897 7.724 0.173 RESID 48 (W): N 121.465 121.465 125.129 -3.664 RESID 48 (W): C 175.284 175.284 175.198 0.086 RESID 48 (W): CA 60.921 60.921 61.063 -0.142 RESID 48 (W): CB 27.644 27.644 27.742 -0.099 RESID 48 (W): H 7.938 7.938 8.608 -0.670 RESID 49 (P): C 177.610 177.610 178.020 -0.410 RESID 49 (P): CA 65.888 65.888 64.514 1.374 RESID 49 (P): CB 30.599 30.599 30.976 -0.376 RESID 50 (L): N 115.596 115.596 119.236 -3.640 RESID 50 (L): C 179.125 179.125 179.161 -0.036 RESID 50 (L): CA 57.195 57.195 57.389 -0.194 RESID 50 (L): CB 40.579 40.579 41.331 -0.752 RESID 50 (L): H 7.215 7.215 7.741 -0.526 RESID 51 (L): N 119.906 119.906 119.593 0.313 RESID 51 (L): C 178.812 178.812 179.070 -0.258 RESID 51 (L): CA 57.402 57.402 57.981 -0.579 RESID 51 (L): CB 41.027 41.027 40.809 0.218 RESID 51 (L): H 7.856 7.856 7.712 0.144 RESID 52 (L): N 117.980 117.980 118.598 -0.618 RESID 52 (L): C 178.655 178.655 179.401 -0.746 RESID 52 (L): CA 57.753 57.753 57.800 -0.047 RESID 52 (L): CB 40.974 40.974 41.212 -0.238 RESID 52 (L): H 7.965 7.965 7.396 0.569 RESID 53 (V): N 117.063 117.063 118.720 -1.657 RESID 53 (V): C 177.636 177.636 177.786 -0.150 RESID 53 (V): CA 66.302 66.302 65.972 0.330 RESID 53 (V): CB 30.877 30.877 31.109 -0.232 RESID 53 (V): H 7.774 7.774 7.345 0.429 RESID 54 (R): N 118.439 118.439 120.026 -1.587 RESID 54 (R): C 178.263 178.263 178.024 0.239 RESID 54 (R): CA 58.230 58.230 59.474 -1.244 RESID 54 (R): CB 29.368 29.368 30.045 -0.677 RESID 54 (R): H 7.665 7.665 7.859 -0.194 RESID 55 (L): N 117.888 117.888 118.902 -1.014 RESID 55 (L): C 177.649 177.649 178.273 -0.624 RESID 55 (L): CA 56.521 56.521 57.275 -0.754 RESID 55 (L): CB 42.097 42.097 41.938 0.159 RESID 55 (L): H 7.789 7.789 7.537 0.252 RESID 56 (L): N 116.146 116.146 118.526 -2.380 RESID 56 (L): C 176.930 176.930 178.513 -1.583 RESID 56 (L): CA 55.333 55.333 57.206 -1.873 RESID 56 (L): CB 41.990 41.990 41.888 0.102 RESID 56 (L): H 7.693 7.693 7.331 0.362 RESID 57 (R): N 118.897 118.897 120.130 -1.233 RESID 57 (R): C 173.795 173.795 175.994 -2.199 RESID 57 (R): CA 54.919 54.919 59.730 -4.811 RESID 57 (R): CB 29.153 29.153 28.560 0.593 RESID 57 (R): H 7.856 7.856 8.157 -0.301 RESID 58 (P): C 177.009 177.009 176.597 0.412 RESID 58 (P): CA 63.611 63.611 63.592 0.019 RESID 58 (P): CB 31.027 31.027 31.757 -0.730 RESID 59 (H): N 119.264 119.264 116.929 2.335 RESID 59 (H): C 175.520 175.520 174.190 1.330 RESID 59 (H): CA 56.574 56.574 57.431 -0.857 RESID 59 (H): CB 30.446 30.446 30.408 0.038 RESID 59 (H): H 8.375 8.375 8.016 0.359 RESID 60 (R): N 122.382 122.382 120.954 1.428 RESID 60 (R): C 175.598 175.598 173.758 1.840 RESID 60 (R): CA 55.751 55.751 55.833 -0.082 RESID 60 (R): CB 30.064 30.064 31.846 -1.782 RESID 60 (R): H 7.980 7.980 7.920 0.060 RESID 61 (A): N 125.041 125.041 122.148 2.893 RESID 61 (A): C 177.401 177.401 176.319 1.082 RESID 61 (A): CA 52.228 52.228 52.646 -0.418 RESID 61 (A): CB 18.804 18.804 19.289 -0.485 RESID 61 (A): H 8.320 8.320 8.517 -0.197 RESID 62 (L): N 121.281 121.281 121.823 -0.542 RESID 62 (L): C 175.911 175.911 177.705 -1.794 RESID 62 (L): CA 54.919 54.919 54.188 0.731 RESID 62 (L): CB 41.657 41.657 40.443 1.214 RESID 62 (L): H 8.115 8.115 8.139 -0.024 N HA C CA CB H RESID 3 (K): 1.485 ----- 1.377 2.540 -1.241 0.691 RESID 4 (N): 2.901 ----- 1.942 0.882 0.709 -0.441 RESID 5 (V): 7.900 ----- 0.672 1.442 -0.666 0.355 RESID 6 (I): 0.319 ----- -0.857 -1.919 -0.499 -0.220 RESID 7 (V): 0.990 ----- -0.478 -1.065 -0.525 0.171 RESID 8 (L): 1.729 ----- -0.381 -1.098 -0.503 0.739 RESID 9 (N): 0.914 ----- -0.464 -1.467 0.236 0.421 RESID 10 (A): 2.048 ----- -1.111 -0.481 -0.155 0.622 RESID 11 (A): -0.730 ----- -0.451 -0.738 -0.065 0.387 RESID 12 (S): -1.302 ----- -0.567 -0.951 0.427 0.352 RESID 13 (A): 1.289 ----- -0.832 -1.391 0.310 0.162 RESID 14 (A): -1.035 ----- -1.288 -1.314 -0.215 0.136 RESID 15 (G): -2.028 ----- -1.573 -0.740 ----- 0.197 RESID 16 (N): -0.769 ----- -0.276 -0.420 0.167 0.623 RESID 17 (H): -2.206 ----- 1.439 -0.656 1.443 0.805 RESID 18 (G): -4.186 ----- 1.763 2.352 ----- 1.029 RESID 19 (F): -5.297 ----- 1.041 1.301 0.257 0.258 RESID 20 (F): 2.367 ----- -1.025 0.161 0.580 0.344 RESID 21 (W): -2.164 ----- 0.248 -1.221 -0.056 -0.528 RESID 22 (G): -0.986 ----- -1.090 0.117 ----- 0.517 RESID 23 (L): -0.351 ----- 1.110 -0.171 -0.974 0.666 RESID 24 (L): 3.172 ----- -0.111 0.628 -0.939 0.987 RESID 25 (V): -0.461 ----- -0.225 1.486 -0.180 1.082 RESID 26 (V): -1.168 ----- -1.051 -0.224 -0.002 0.709 RESID 27 (T): -0.638 ----- 0.425 0.732 ----- 0.252 RESID 28 (L): 1.269 ----- -0.525 -0.269 -0.722 0.304 RESID 29 (A): -0.556 ----- -1.288 0.532 -0.513 0.853 RESID 30 (W): -0.862 ----- -0.444 -0.569 -0.467 0.360 RESID 31 (H): -1.499 ----- 1.001 0.467 -0.490 0.250 RESID 32 (V): 2.894 ----- 0.682 0.766 0.110 0.722 RESID 33 (K): -0.751 ----- -1.113 -1.009 -0.475 0.538 RESID 34 (G): 1.627 ----- -1.576 -0.514 ----- -0.051 RESID 35 (R): -3.514 ----- -1.839 -1.596 0.446 0.156 RESID 36 (L): -0.797 ----- -1.698 -2.338 0.433 -0.314 RESID 37 (V): 1.071 ----- -1.461 -8.329 2.656 0.524 RESID 38 (P): ----- ----- -0.174 -1.315 -0.356 ----- RESID 39 (G): 3.668 ----- -0.701 -0.987 ----- 0.936 RESID 40 (A): 0.701 ----- 0.479 -1.339 -0.363 0.474 RESID 41 (T): 1.648 ----- 1.657 0.335 0.671 0.614 RESID 42 (Y): -4.012 ----- 2.471 2.676 -0.135 0.883 RESID 43 (L): -1.040 ----- 0.664 1.889 -2.836 -0.370 RESID 44 (S): 0.492 ----- 0.494 1.549 0.877 -0.342 RESID 45 (L): -2.742 ----- -1.325 -0.192 -0.579 -0.135 RESID 46 (G): -0.927 ----- -0.553 0.369 ----- -0.367 RESID 47 (V): 2.383 ----- 0.759 0.868 -1.298 0.173 RESID 48 (W): -3.664 ----- 0.086 -0.142 -0.099 -0.670 RESID 49 (P): ----- ----- -0.410 1.374 -0.376 ----- RESID 50 (L): -3.640 ----- -0.036 -0.194 -0.752 -0.526 RESID 51 (L): 0.313 ----- -0.258 -0.579 0.218 0.144 RESID 52 (L): -0.618 ----- -0.746 -0.047 -0.238 0.569 RESID 53 (V): -1.657 ----- -0.150 0.330 -0.232 0.429 RESID 54 (R): -1.587 ----- 0.239 -1.244 -0.677 -0.194 RESID 55 (L): -1.014 ----- -0.624 -0.754 0.159 0.252 RESID 56 (L): -2.380 ----- -1.583 -1.873 0.102 0.362 RESID 57 (R): -1.233 ----- -2.199 -4.811 0.593 -0.301 RESID 58 (P): ----- ----- 0.412 0.019 -0.730 ----- RESID 59 (H): 2.335 ----- 1.330 -0.857 0.038 0.359 RESID 60 (R): 1.428 ----- 1.840 -0.082 -1.782 0.060 RESID 61 (A): 2.893 ----- 1.082 -0.418 -0.485 -0.197 RESID 62 (L): -0.542 ----- -1.794 0.731 1.214 -0.024 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 57 Average Difference: 0.149 +/- 2.314 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.089 ppm Count: 61 Average Difference: 0.142 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.657 ppm Count: 61 Average Difference: 0.326 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 0.820 ppm Count: 54 Average Difference: 0.163 +/- 0.811 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 57 Average Difference: -0.277 +/- 0.435 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 177.200 1.055 RESID 2 (A): CA 53.263 53.263 52.504 0.759 RESID 2 (A): CB 18.411 18.411 18.791 -0.380 RESID 3 (K): N 119.081 119.081 121.514 -2.433 RESID 3 (K): C 176.752 176.752 175.310 1.442 RESID 3 (K): CA 57.816 57.816 57.362 0.454 RESID 3 (K): CB 31.751 31.751 31.100 0.651 RESID 3 (K): H 8.607 8.607 8.775 -0.168 RESID 4 (N): N 118.255 118.255 114.305 3.950 RESID 4 (N): C 176.029 176.029 176.605 -0.576 RESID 4 (N): CA 54.712 54.712 54.232 0.480 RESID 4 (N): CB 38.244 38.244 40.092 -1.848 RESID 4 (N): H 8.185 8.185 8.479 -0.294 RESID 5 (V): N 119.998 119.998 121.375 -1.377 RESID 5 (V): C 177.259 177.259 177.633 -0.374 RESID 5 (V): CA 64.232 64.232 66.644 -2.412 RESID 5 (V): CB 31.524 31.524 31.227 0.297 RESID 5 (V): H 7.857 7.857 7.387 0.470 RESID 6 (I): N 122.474 122.474 119.229 3.245 RESID 6 (I): C 177.009 177.009 178.115 -1.106 RESID 6 (I): CA 63.400 63.400 64.604 -1.204 RESID 6 (I): CB 37.177 37.177 37.604 -0.427 RESID 6 (I): H 8.062 8.062 8.036 0.026 RESID 7 (V): N 120.915 120.915 119.610 1.305 RESID 7 (V): C 177.009 177.009 177.760 -0.751 RESID 7 (V): CA 65.017 65.017 66.343 -1.326 RESID 7 (V): CB 31.309 31.309 31.339 -0.030 RESID 7 (V): H 7.993 7.993 7.420 0.573 RESID 8 (L): N 121.098 121.098 119.577 1.521 RESID 8 (L): C 178.655 178.655 178.737 -0.082 RESID 8 (L): CA 56.781 56.781 58.570 -1.789 RESID 8 (L): CB 41.010 41.010 41.410 -0.400 RESID 8 (L): H 8.061 8.061 7.712 0.349 RESID 9 (N): N 118.347 118.347 117.124 1.223 RESID 9 (N): C 176.695 176.695 177.125 -0.430 RESID 9 (N): CA 54.919 54.919 56.243 -1.324 RESID 9 (N): CB 38.674 38.674 38.303 0.371 RESID 9 (N): H 8.102 8.102 7.519 0.583 RESID 10 (A): N 124.124 124.124 121.999 2.125 RESID 10 (A): C 178.263 178.263 179.301 -1.038 RESID 10 (A): CA 54.505 54.505 54.889 -0.384 RESID 10 (A): CB 17.942 17.942 18.116 -0.174 RESID 10 (A): H 8.388 8.388 7.703 0.685 RESID 11 (A): N 119.814 119.814 119.463 0.351 RESID 11 (A): C 179.204 179.204 179.523 -0.319 RESID 11 (A): CA 54.298 54.298 55.022 -0.724 RESID 11 (A): CB 17.942 17.942 17.946 -0.004 RESID 11 (A): H 8.279 8.279 7.841 0.438 RESID 12 (S): N 113.303 113.303 114.564 -1.261 RESID 12 (S): C 175.873 175.873 176.346 -0.473 RESID 12 (S): CA 60.140 60.140 61.329 -1.189 RESID 12 (S): CB 63.221 63.221 62.781 0.440 RESID 12 (S): H 7.952 7.952 7.488 0.464 RESID 13 (A): N 124.308 124.308 123.447 0.861 RESID 13 (A): C 178.420 178.420 178.884 -0.464 RESID 13 (A): CA 53.470 53.470 54.706 -1.236 RESID 13 (A): CB 18.373 18.373 18.184 0.189 RESID 13 (A): H 7.924 7.924 7.395 0.529 RESID 14 (A): N 119.998 119.998 120.852 -0.854 RESID 14 (A): C 178.420 178.420 179.592 -1.172 RESID 14 (A): CA 53.263 53.263 54.116 -0.853 RESID 14 (A): CB 18.373 18.373 18.480 -0.107 RESID 14 (A): H 7.965 7.965 7.466 0.499 RESID 15 (G): N 105.417 105.417 107.192 -1.775 RESID 15 (G): C 174.422 174.422 175.865 -1.443 RESID 15 (G): CA 45.605 45.605 46.334 -0.729 RESID 15 (G): H 8.020 8.020 7.682 0.338 RESID 16 (N): N 118.989 118.989 118.425 0.564 RESID 16 (N): C 175.598 175.598 176.141 -0.543 RESID 16 (N): CA 53.677 53.677 55.446 -1.769 RESID 16 (N): CB 38.621 38.621 38.705 -0.083 RESID 16 (N): H 8.156 8.156 7.423 0.733 RESID 17 (H): N 119.081 119.081 120.215 -1.134 RESID 17 (H): C 176.068 176.068 174.911 1.157 RESID 17 (H): CA 56.781 56.781 56.934 -0.153 RESID 17 (H): CB 29.942 29.942 28.702 1.240 RESID 17 (H): H 8.322 8.322 7.668 0.654 RESID 18 (G): N 109.543 109.543 111.650 -2.107 RESID 18 (G): C 175.206 175.206 173.902 1.304 RESID 18 (G): CA 47.054 47.054 45.061 1.993 RESID 18 (G): H 8.607 8.607 7.990 0.617 RESID 19 (F): N 120.640 120.640 126.064 -5.424 RESID 19 (F): C 176.695 176.695 175.400 1.295 RESID 19 (F): CA 60.507 60.507 59.890 0.617 RESID 19 (F): CB 38.638 38.638 38.895 -0.257 RESID 19 (F): H 8.716 8.716 8.692 0.024 RESID 20 (F): N 118.989 118.989 116.603 2.386 RESID 20 (F): C 176.617 176.617 177.563 -0.946 RESID 20 (F): CA 61.334 61.334 60.876 0.458 RESID 20 (F): CB 38.460 38.460 38.117 0.343 RESID 20 (F): H 8.143 8.143 7.694 0.449 RESID 21 (W): N 118.897 118.897 120.966 -2.069 RESID 21 (W): C 178.577 178.577 178.204 0.373 RESID 21 (W): CA 59.691 59.691 59.487 0.204 RESID 21 (W): CB 29.636 29.636 30.007 -0.371 RESID 21 (W): H 7.911 7.911 8.578 -0.667 RESID 22 (G): N 105.692 105.692 105.776 -0.084 RESID 22 (G): C 174.657 174.657 175.461 -0.804 RESID 22 (G): CA 47.261 47.261 46.992 0.269 RESID 22 (G): H 8.306 8.306 7.729 0.577 RESID 23 (L): N 121.557 121.557 121.080 0.477 RESID 23 (L): C 179.752 179.752 178.396 1.356 RESID 23 (L): CA 57.402 57.402 56.787 0.615 RESID 23 (L): CB 40.579 40.579 41.441 -0.862 RESID 23 (L): H 7.993 7.993 7.002 0.991 RESID 24 (L): N 122.382 122.382 119.930 2.452 RESID 24 (L): C 178.185 178.185 178.679 -0.494 RESID 24 (L): CA 58.437 58.437 57.564 0.873 RESID 24 (L): CB 40.439 40.439 41.571 -1.132 RESID 24 (L): H 8.047 8.047 7.262 0.785 RESID 25 (V): N 118.255 118.255 116.230 2.025 RESID 25 (V): C 177.636 177.636 177.983 -0.347 RESID 25 (V): CA 67.129 67.129 65.784 1.345 RESID 25 (V): CB 30.813 30.813 30.186 0.627 RESID 25 (V): H 8.102 8.102 6.965 1.137 RESID 26 (V): N 118.072 118.072 120.476 -2.404 RESID 26 (V): C 177.322 177.322 178.207 -0.885 RESID 26 (V): CA 66.686 66.686 66.810 -0.124 RESID 26 (V): CB 30.653 30.653 30.928 -0.275 RESID 26 (V): H 8.088 8.088 7.399 0.689 RESID 27 (T): N 116.788 116.788 115.263 1.525 RESID 27 (T): C 177.322 177.322 176.214 1.108 RESID 27 (T): CA 67.750 67.750 66.219 1.531 RESID 27 (T): H 8.047 8.047 7.959 0.088 RESID 28 (L): N 122.932 122.932 122.667 0.265 RESID 28 (L): C 178.499 178.499 178.554 -0.055 RESID 28 (L): CA 58.230 58.230 57.947 0.283 RESID 28 (L): CB 40.794 40.794 41.069 -0.276 RESID 28 (L): H 8.429 8.429 7.814 0.615 RESID 29 (A): N 121.190 121.190 121.854 -0.664 RESID 29 (A): C 178.890 178.890 179.357 -0.467 RESID 29 (A): CA 55.333 55.333 54.809 0.524 RESID 29 (A): CB 17.727 17.727 18.185 -0.458 RESID 29 (A): H 8.607 8.607 7.452 1.155 RESID 30 (W): N 118.622 118.622 118.632 -0.010 RESID 30 (W): C 178.420 178.420 179.371 -0.951 RESID 30 (W): CA 60.300 60.300 60.732 -0.432 RESID 30 (W): CB 28.937 28.937 29.587 -0.650 RESID 30 (W): H 8.538 8.538 7.757 0.781 RESID 31 (H): N 117.888 117.888 117.618 0.270 RESID 31 (H): C 177.949 177.949 177.912 0.037 RESID 31 (H): CA 59.886 59.886 58.289 1.597 RESID 31 (H): CB 30.015 30.015 29.192 0.823 RESID 31 (H): H 8.238 8.238 7.778 0.460 RESID 32 (V): N 116.788 116.788 115.131 1.657 RESID 32 (V): C 177.401 177.401 176.950 0.451 RESID 32 (V): CA 64.853 64.853 64.132 0.721 RESID 32 (V): CB 30.877 30.877 31.104 -0.227 RESID 32 (V): H 8.429 8.429 7.644 0.785 RESID 33 (K): N 120.548 120.548 121.548 -1.000 RESID 33 (K): C 177.636 177.636 178.726 -1.090 RESID 33 (K): CA 58.851 58.851 60.030 -1.179 RESID 33 (K): CB 31.134 31.134 31.793 -0.658 RESID 33 (K): H 8.047 8.047 7.676 0.371 RESID 34 (G): N 106.701 106.701 104.895 1.806 RESID 34 (G): C 174.814 174.814 176.522 -1.708 RESID 34 (G): CA 46.019 46.019 46.690 -0.671 RESID 34 (G): H 7.938 7.938 8.027 -0.089 RESID 35 (R): N 118.164 118.164 121.556 -3.392 RESID 35 (R): C 176.460 176.460 178.370 -1.910 RESID 35 (R): CA 55.954 55.954 58.679 -2.725 RESID 35 (R): CB 29.799 29.799 29.952 -0.153 RESID 35 (R): H 7.624 7.624 7.615 0.009 RESID 36 (L): N 118.897 118.897 119.875 -0.978 RESID 36 (L): C 176.539 176.539 178.387 -1.848 RESID 36 (L): CA 55.540 55.540 57.880 -2.340 RESID 36 (L): CB 42.303 42.303 41.975 0.328 RESID 36 (L): H 7.720 7.720 8.271 -0.551 RESID 37 (V): N 118.530 118.530 117.767 0.763 RESID 37 (V): C 173.804 173.804 175.716 -1.912 RESID 37 (V): CA 59.472 59.472 67.157 -7.685 RESID 37 (V): CB 31.722 31.722 28.399 3.323 RESID 37 (V): H 7.911 7.911 7.513 0.398 RESID 38 (P): C 177.636 177.636 178.415 -0.779 RESID 38 (P): CA 63.611 63.611 65.202 -1.591 RESID 38 (P): CB 31.093 31.093 31.394 -0.301 RESID 39 (G): N 109.268 109.268 106.301 2.967 RESID 39 (G): C 174.422 174.422 175.918 -1.496 RESID 39 (G): CA 45.192 45.192 46.072 -0.880 RESID 39 (G): H 8.525 8.525 7.715 0.810 RESID 40 (A): N 123.391 123.391 123.784 -0.393 RESID 40 (A): C 178.028 178.028 177.985 0.043 RESID 40 (A): CA 52.642 52.642 53.837 -1.195 RESID 40 (A): CB 18.804 18.804 19.114 -0.310 RESID 40 (A): H 7.965 7.965 7.647 0.318 RESID 41 (T): N 113.028 113.028 111.529 1.499 RESID 41 (T): C 175.363 175.363 173.695 1.668 RESID 41 (T): CA 62.162 62.162 61.918 0.244 RESID 41 (T): CB 69.467 69.467 68.969 0.498 RESID 41 (T): H 8.115 8.115 7.501 0.614 RESID 42 (Y): N 121.373 121.373 125.159 -3.786 RESID 42 (Y): C 176.303 176.303 174.144 2.159 RESID 42 (Y): CA 59.473 59.473 57.252 2.221 RESID 42 (Y): CB 37.992 37.992 37.983 0.009 RESID 42 (Y): H 8.429 8.429 7.705 0.724 RESID 43 (L): N 119.906 119.906 120.899 -0.993 RESID 43 (L): C 177.405 177.405 175.613 1.792 RESID 43 (L): CA 55.540 55.540 53.620 1.920 RESID 43 (L): CB 41.455 41.455 44.238 -2.783 RESID 43 (L): H 7.899 7.899 8.386 -0.487 RESID 44 (S): N 115.779 115.779 115.125 0.654 RESID 44 (S): C 175.049 175.049 174.323 0.726 RESID 44 (S): CA 59.058 59.058 57.595 1.463 RESID 44 (S): CB 63.649 63.649 63.402 0.247 RESID 44 (S): H 7.979 7.979 8.265 -0.286 RESID 45 (L): N 122.199 122.199 127.623 -5.424 RESID 45 (L): C 177.322 177.322 178.693 -1.371 RESID 45 (L): CA 55.747 55.747 55.005 0.743 RESID 45 (L): CB 41.441 41.441 41.868 -0.427 RESID 45 (L): H 8.211 8.211 8.896 -0.685 RESID 46 (G): N 105.325 105.325 107.505 -2.180 RESID 46 (G): C 174.422 174.422 175.041 -0.619 RESID 46 (G): CA 45.812 45.812 45.708 0.104 RESID 46 (G): H 8.129 8.129 8.532 -0.403 RESID 47 (V): N 117.063 117.063 118.892 -1.829 RESID 47 (V): C 177.087 177.087 176.534 0.553 RESID 47 (V): CA 62.783 62.783 62.374 0.409 RESID 47 (V): CB 31.524 31.524 32.930 -1.406 RESID 47 (V): H 7.897 7.897 7.647 0.250 RESID 48 (W): N 121.465 121.465 124.180 -2.715 RESID 48 (W): C 175.284 175.284 175.449 -0.165 RESID 48 (W): CA 60.921 60.921 61.666 -0.745 RESID 48 (W): CB 27.644 27.644 27.596 0.048 RESID 48 (W): H 7.938 7.938 8.565 -0.627 RESID 49 (P): C 177.610 177.610 178.556 -0.946 RESID 49 (P): CA 65.888 65.888 65.162 0.727 RESID 49 (P): CB 30.599 30.599 31.497 -0.898 RESID 50 (L): N 115.596 115.596 118.896 -3.300 RESID 50 (L): C 179.125 179.125 179.325 -0.200 RESID 50 (L): CA 57.195 57.195 57.675 -0.480 RESID 50 (L): CB 40.579 40.579 41.636 -1.057 RESID 50 (L): H 7.215 7.215 7.937 -0.722 RESID 51 (L): N 119.906 119.906 119.107 0.799 RESID 51 (L): C 178.812 178.812 179.075 -0.263 RESID 51 (L): CA 57.402 57.402 57.871 -0.469 RESID 51 (L): CB 41.027 41.027 41.467 -0.440 RESID 51 (L): H 7.856 7.856 7.434 0.422 RESID 52 (L): N 117.980 117.980 118.218 -0.238 RESID 52 (L): C 178.655 178.655 179.168 -0.513 RESID 52 (L): CA 57.753 57.753 57.566 0.187 RESID 52 (L): CB 40.974 40.974 41.124 -0.150 RESID 52 (L): H 7.965 7.965 7.351 0.614 RESID 53 (V): N 117.063 117.063 118.916 -1.853 RESID 53 (V): C 177.636 177.636 177.752 -0.116 RESID 53 (V): CA 66.302 66.302 66.110 0.192 RESID 53 (V): CB 30.877 30.877 31.211 -0.334 RESID 53 (V): H 7.774 7.774 7.748 0.026 RESID 54 (R): N 118.439 118.439 119.831 -1.392 RESID 54 (R): C 178.263 178.263 177.797 0.466 RESID 54 (R): CA 58.230 58.230 59.479 -1.249 RESID 54 (R): CB 29.368 29.368 29.890 -0.522 RESID 54 (R): H 7.665 7.665 7.723 -0.058 RESID 55 (L): N 117.888 117.888 118.501 -0.613 RESID 55 (L): C 177.649 177.649 178.584 -0.935 RESID 55 (L): CA 56.521 56.521 57.029 -0.508 RESID 55 (L): CB 42.097 42.097 42.148 -0.051 RESID 55 (L): H 7.789 7.789 7.527 0.262 RESID 56 (L): N 116.146 116.146 118.712 -2.566 RESID 56 (L): C 176.930 176.930 177.952 -1.022 RESID 56 (L): CA 55.333 55.333 57.045 -1.712 RESID 56 (L): CB 41.990 41.990 41.964 0.026 RESID 56 (L): H 7.693 7.693 7.323 0.370 RESID 57 (R): N 118.897 118.897 119.825 -0.928 RESID 57 (R): C 173.795 173.795 176.312 -2.517 RESID 57 (R): CA 54.919 54.919 59.710 -4.791 RESID 57 (R): CB 29.153 29.153 28.662 0.491 RESID 57 (R): H 7.856 7.856 8.133 -0.277 RESID 58 (P): C 177.009 177.009 176.526 0.483 RESID 58 (P): CA 63.611 63.611 63.653 -0.042 RESID 58 (P): CB 31.027 31.027 31.779 -0.752 RESID 59 (H): N 119.264 119.264 116.351 2.913 RESID 59 (H): C 175.520 175.520 174.250 1.270 RESID 59 (H): CA 56.574 56.574 57.165 -0.591 RESID 59 (H): CB 30.446 30.446 30.536 -0.090 RESID 59 (H): H 8.375 8.375 8.064 0.311 RESID 60 (R): N 122.382 122.382 122.815 -0.433 RESID 60 (R): C 175.598 175.598 173.908 1.690 RESID 60 (R): CA 55.751 55.751 55.719 0.032 RESID 60 (R): CB 30.064 30.064 32.252 -2.188 RESID 60 (R): H 7.980 7.980 8.554 -0.574 RESID 61 (A): N 125.041 125.041 120.900 4.141 RESID 61 (A): C 177.401 177.401 176.441 0.960 RESID 61 (A): CA 52.228 52.228 52.107 0.121 RESID 61 (A): CB 18.804 18.804 19.375 -0.571 RESID 61 (A): H 8.320 8.320 8.403 -0.083 RESID 62 (L): N 121.281 121.281 120.347 0.934 RESID 62 (L): C 175.911 175.911 178.132 -2.221 RESID 62 (L): CA 54.919 54.919 55.829 -0.910 RESID 62 (L): CB 41.657 41.657 41.575 0.082 RESID 62 (L): H 8.115 8.115 8.345 -0.230 N HA C CA CB H RESID 3 (K): -2.433 ----- 1.442 0.454 0.651 -0.168 RESID 4 (N): 3.950 ----- -0.576 0.480 -1.848 -0.294 RESID 5 (V): -1.377 ----- -0.374 -2.412 0.297 0.470 RESID 6 (I): 3.245 ----- -1.106 -1.204 -0.427 0.026 RESID 7 (V): 1.305 ----- -0.751 -1.326 -0.030 0.573 RESID 8 (L): 1.521 ----- -0.082 -1.789 -0.400 0.349 RESID 9 (N): 1.223 ----- -0.430 -1.324 0.371 0.583 RESID 10 (A): 2.125 ----- -1.038 -0.384 -0.174 0.685 RESID 11 (A): 0.351 ----- -0.319 -0.724 -0.004 0.438 RESID 12 (S): -1.261 ----- -0.473 -1.189 0.440 0.464 RESID 13 (A): 0.861 ----- -0.464 -1.236 0.189 0.529 RESID 14 (A): -0.854 ----- -1.172 -0.853 -0.107 0.499 RESID 15 (G): -1.775 ----- -1.443 -0.729 ----- 0.338 RESID 16 (N): 0.564 ----- -0.543 -1.769 -0.083 0.733 RESID 17 (H): -1.134 ----- 1.157 -0.153 1.240 0.654 RESID 18 (G): -2.107 ----- 1.304 1.993 ----- 0.617 RESID 19 (F): -5.424 ----- 1.295 0.617 -0.257 0.024 RESID 20 (F): 2.386 ----- -0.946 0.458 0.343 0.449 RESID 21 (W): -2.069 ----- 0.373 0.204 -0.371 -0.667 RESID 22 (G): -0.084 ----- -0.804 0.269 ----- 0.577 RESID 23 (L): 0.477 ----- 1.356 0.615 -0.862 0.991 RESID 24 (L): 2.452 ----- -0.494 0.873 -1.132 0.785 RESID 25 (V): 2.025 ----- -0.347 1.345 0.627 1.137 RESID 26 (V): -2.404 ----- -0.885 -0.124 -0.275 0.689 RESID 27 (T): 1.525 ----- 1.108 1.531 ----- 0.088 RESID 28 (L): 0.265 ----- -0.055 0.283 -0.276 0.615 RESID 29 (A): -0.664 ----- -0.467 0.524 -0.458 1.155 RESID 30 (W): -0.010 ----- -0.951 -0.432 -0.650 0.781 RESID 31 (H): 0.270 ----- 0.037 1.597 0.823 0.460 RESID 32 (V): 1.657 ----- 0.451 0.721 -0.227 0.785 RESID 33 (K): -1.000 ----- -1.090 -1.179 -0.658 0.371 RESID 34 (G): 1.806 ----- -1.708 -0.671 ----- -0.089 RESID 35 (R): -3.392 ----- -1.910 -2.725 -0.153 0.009 RESID 36 (L): -0.978 ----- -1.848 -2.340 0.328 -0.551 RESID 37 (V): 0.763 ----- -1.912 -7.685 3.323 0.398 RESID 38 (P): ----- ----- -0.779 -1.591 -0.301 ----- RESID 39 (G): 2.967 ----- -1.496 -0.880 ----- 0.810 RESID 40 (A): -0.393 ----- 0.043 -1.195 -0.310 0.318 RESID 41 (T): 1.499 ----- 1.668 0.244 0.498 0.614 RESID 42 (Y): -3.786 ----- 2.159 2.221 0.009 0.724 RESID 43 (L): -0.993 ----- 1.792 1.920 -2.783 -0.487 RESID 44 (S): 0.654 ----- 0.726 1.463 0.247 -0.286 RESID 45 (L): -5.424 ----- -1.371 0.743 -0.427 -0.685 RESID 46 (G): -2.180 ----- -0.619 0.104 ----- -0.403 RESID 47 (V): -1.829 ----- 0.553 0.409 -1.406 0.250 RESID 48 (W): -2.715 ----- -0.165 -0.745 0.048 -0.627 RESID 49 (P): ----- ----- -0.946 0.727 -0.898 ----- RESID 50 (L): -3.300 ----- -0.200 -0.480 -1.057 -0.722 RESID 51 (L): 0.799 ----- -0.263 -0.469 -0.440 0.422 RESID 52 (L): -0.238 ----- -0.513 0.187 -0.150 0.614 RESID 53 (V): -1.853 ----- -0.116 0.192 -0.334 0.026 RESID 54 (R): -1.392 ----- 0.466 -1.249 -0.522 -0.058 RESID 55 (L): -0.613 ----- -0.935 -0.508 -0.051 0.262 RESID 56 (L): -2.566 ----- -1.022 -1.712 0.026 0.370 RESID 57 (R): -0.928 ----- -2.517 -4.791 0.491 -0.277 RESID 58 (P): ----- ----- 0.483 -0.042 -0.752 ----- RESID 59 (H): 2.913 ----- 1.270 -0.591 -0.090 0.311 RESID 60 (R): -0.433 ----- 1.690 0.032 -2.188 -0.574 RESID 61 (A): 4.141 ----- 0.960 0.121 -0.571 -0.083 RESID 62 (L): 0.934 ----- -2.221 -0.910 0.082 -0.230 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 57 Average Difference: 0.227 +/- 2.135 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 61 Average Difference: 0.229 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.605 ppm Count: 61 Average Difference: 0.399 +/- 1.568 ppm DATA CS_STAT_INFO CB RMS: 0.872 ppm Count: 54 Average Difference: 0.204 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 57 Average Difference: -0.260 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 178.416 -0.161 RESID 2 (A): CA 53.263 53.263 54.042 -0.779 RESID 2 (A): CB 18.411 18.411 19.139 -0.728 RESID 3 (K): N 119.081 119.081 119.813 -0.732 RESID 3 (K): C 176.752 176.752 175.594 1.158 RESID 3 (K): CA 57.816 57.816 56.429 1.387 RESID 3 (K): CB 31.751 31.751 30.885 0.866 RESID 3 (K): H 8.607 8.607 8.474 0.133 RESID 4 (N): N 118.255 118.255 119.946 -1.691 RESID 4 (N): C 176.029 176.029 176.163 -0.134 RESID 4 (N): CA 54.712 54.712 54.539 0.173 RESID 4 (N): CB 38.244 38.244 40.338 -2.094 RESID 4 (N): H 8.185 8.185 8.328 -0.143 RESID 5 (V): N 119.998 119.998 121.419 -1.421 RESID 5 (V): C 177.259 177.259 177.878 -0.619 RESID 5 (V): CA 64.232 64.232 66.500 -2.268 RESID 5 (V): CB 31.524 31.524 31.352 0.172 RESID 5 (V): H 7.857 7.857 7.732 0.125 RESID 6 (I): N 122.474 122.474 118.559 3.915 RESID 6 (I): C 177.009 177.009 178.176 -1.167 RESID 6 (I): CA 63.400 63.400 64.641 -1.241 RESID 6 (I): CB 37.177 37.177 37.456 -0.279 RESID 6 (I): H 8.062 8.062 7.994 0.068 RESID 7 (V): N 120.915 120.915 119.491 1.424 RESID 7 (V): C 177.009 177.009 178.196 -1.187 RESID 7 (V): CA 65.017 65.017 65.888 -0.870 RESID 7 (V): CB 31.309 31.309 30.962 0.347 RESID 7 (V): H 7.993 7.993 7.455 0.538 RESID 8 (L): N 121.098 121.098 119.658 1.440 RESID 8 (L): C 178.655 178.655 178.662 -0.007 RESID 8 (L): CA 56.781 56.781 58.624 -1.843 RESID 8 (L): CB 41.010 41.010 41.262 -0.252 RESID 8 (L): H 8.061 8.061 8.447 -0.386 RESID 9 (N): N 118.347 118.347 117.334 1.013 RESID 9 (N): C 176.695 176.695 177.200 -0.505 RESID 9 (N): CA 54.919 54.919 55.992 -1.073 RESID 9 (N): CB 38.674 38.674 37.982 0.692 RESID 9 (N): H 8.102 8.102 7.549 0.553 RESID 10 (A): N 124.124 124.124 121.979 2.145 RESID 10 (A): C 178.263 178.263 179.423 -1.160 RESID 10 (A): CA 54.505 54.505 54.963 -0.458 RESID 10 (A): CB 17.942 17.942 18.125 -0.183 RESID 10 (A): H 8.388 8.388 7.540 0.848 RESID 11 (A): N 119.814 119.814 119.732 0.082 RESID 11 (A): C 179.204 179.204 179.568 -0.364 RESID 11 (A): CA 54.298 54.298 55.132 -0.834 RESID 11 (A): CB 17.942 17.942 17.903 0.039 RESID 11 (A): H 8.279 8.279 7.890 0.389 RESID 12 (S): N 113.303 113.303 114.366 -1.063 RESID 12 (S): C 175.873 175.873 176.517 -0.644 RESID 12 (S): CA 60.140 60.140 61.030 -0.890 RESID 12 (S): CB 63.221 63.221 62.776 0.445 RESID 12 (S): H 7.952 7.952 7.496 0.456 RESID 13 (A): N 124.308 124.308 123.631 0.677 RESID 13 (A): C 178.420 178.420 179.198 -0.778 RESID 13 (A): CA 53.470 53.470 54.733 -1.263 RESID 13 (A): CB 18.373 18.373 18.286 0.087 RESID 13 (A): H 7.924 7.924 7.460 0.464 RESID 14 (A): N 119.998 119.998 120.956 -0.958 RESID 14 (A): C 178.420 178.420 179.740 -1.320 RESID 14 (A): CA 53.263 53.263 54.489 -1.226 RESID 14 (A): CB 18.373 18.373 18.568 -0.195 RESID 14 (A): H 7.965 7.965 7.623 0.342 RESID 15 (G): N 105.417 105.417 107.174 -1.757 RESID 15 (G): C 174.422 174.422 175.875 -1.453 RESID 15 (G): CA 45.605 45.605 46.253 -0.648 RESID 15 (G): H 8.020 8.020 7.816 0.204 RESID 16 (N): N 118.989 118.989 118.115 0.874 RESID 16 (N): C 175.598 175.598 176.081 -0.483 RESID 16 (N): CA 53.677 53.677 54.715 -1.038 RESID 16 (N): CB 38.621 38.621 38.367 0.254 RESID 16 (N): H 8.156 8.156 7.536 0.620 RESID 17 (H): N 119.081 119.081 121.051 -1.970 RESID 17 (H): C 176.068 176.068 174.472 1.596 RESID 17 (H): CA 56.781 56.781 57.480 -0.699 RESID 17 (H): CB 29.942 29.942 28.604 1.338 RESID 17 (H): H 8.322 8.322 7.395 0.927 RESID 18 (G): N 109.543 109.543 113.155 -3.612 RESID 18 (G): C 175.206 175.206 173.244 1.962 RESID 18 (G): CA 47.054 47.054 44.763 2.291 RESID 18 (G): H 8.607 8.607 7.571 1.036 RESID 19 (F): N 120.640 120.640 126.539 -5.899 RESID 19 (F): C 176.695 176.695 175.499 1.196 RESID 19 (F): CA 60.507 60.507 59.668 0.839 RESID 19 (F): CB 38.638 38.638 38.517 0.121 RESID 19 (F): H 8.716 8.716 8.583 0.133 RESID 20 (F): N 118.989 118.989 116.478 2.511 RESID 20 (F): C 176.617 176.617 177.639 -1.022 RESID 20 (F): CA 61.334 61.334 61.026 0.308 RESID 20 (F): CB 38.460 38.460 37.700 0.760 RESID 20 (F): H 8.143 8.143 7.447 0.696 RESID 21 (W): N 118.897 118.897 121.073 -2.176 RESID 21 (W): C 178.577 178.577 178.380 0.197 RESID 21 (W): CA 59.691 59.691 60.887 -1.196 RESID 21 (W): CB 29.636 29.636 29.709 -0.073 RESID 21 (W): H 7.911 7.911 8.506 -0.595 RESID 22 (G): N 105.692 105.692 106.498 -0.806 RESID 22 (G): C 174.657 174.657 175.595 -0.938 RESID 22 (G): CA 47.261 47.261 46.975 0.286 RESID 22 (G): H 8.306 8.306 7.835 0.471 RESID 23 (L): N 121.557 121.557 122.882 -1.325 RESID 23 (L): C 179.752 179.752 178.149 1.603 RESID 23 (L): CA 57.402 57.402 57.357 0.045 RESID 23 (L): CB 40.579 40.579 41.851 -1.272 RESID 23 (L): H 7.993 7.993 7.522 0.471 RESID 24 (L): N 122.382 122.382 119.430 2.952 RESID 24 (L): C 178.185 178.185 178.721 -0.536 RESID 24 (L): CA 58.437 58.437 57.673 0.764 RESID 24 (L): CB 40.439 40.439 41.778 -1.339 RESID 24 (L): H 8.047 8.047 7.281 0.766 RESID 25 (V): N 118.255 118.255 116.176 2.079 RESID 25 (V): C 177.636 177.636 177.646 -0.010 RESID 25 (V): CA 67.129 67.129 65.876 1.253 RESID 25 (V): CB 30.813 30.813 30.901 -0.088 RESID 25 (V): H 8.102 8.102 7.004 1.098 RESID 26 (V): N 118.072 118.072 120.472 -2.400 RESID 26 (V): C 177.322 177.322 178.169 -0.847 RESID 26 (V): CA 66.686 66.686 66.138 0.548 RESID 26 (V): CB 30.653 30.653 31.336 -0.683 RESID 26 (V): H 8.088 8.088 7.350 0.738 RESID 27 (T): N 116.788 116.788 115.093 1.695 RESID 27 (T): C 177.322 177.322 176.759 0.563 RESID 27 (T): CA 67.750 67.750 65.800 1.950 RESID 27 (T): H 8.047 8.047 7.817 0.230 RESID 28 (L): N 122.932 122.932 121.847 1.085 RESID 28 (L): C 178.499 178.499 178.928 -0.429 RESID 28 (L): CA 58.230 58.230 57.945 0.285 RESID 28 (L): CB 40.794 40.794 40.675 0.119 RESID 28 (L): H 8.429 8.429 7.871 0.558 RESID 29 (A): N 121.190 121.190 122.005 -0.815 RESID 29 (A): C 178.890 178.890 179.385 -0.495 RESID 29 (A): CA 55.333 55.333 54.875 0.458 RESID 29 (A): CB 17.727 17.727 18.218 -0.492 RESID 29 (A): H 8.607 8.607 7.649 0.958 RESID 30 (W): N 118.622 118.622 118.899 -0.277 RESID 30 (W): C 178.420 178.420 179.098 -0.678 RESID 30 (W): CA 60.300 60.300 60.103 0.197 RESID 30 (W): CB 28.937 28.937 29.405 -0.469 RESID 30 (W): H 8.538 8.538 7.938 0.600 RESID 31 (H): N 117.888 117.888 120.213 -2.325 RESID 31 (H): C 177.949 177.949 177.499 0.450 RESID 31 (H): CA 59.886 59.886 59.203 0.683 RESID 31 (H): CB 30.015 30.015 29.819 0.196 RESID 31 (H): H 8.238 8.238 8.076 0.162 RESID 32 (V): N 116.788 116.788 115.199 1.589 RESID 32 (V): C 177.401 177.401 177.140 0.261 RESID 32 (V): CA 64.853 64.853 64.423 0.430 RESID 32 (V): CB 30.877 30.877 30.678 0.199 RESID 32 (V): H 8.429 8.429 7.638 0.791 RESID 33 (K): N 120.548 120.548 120.938 -0.390 RESID 33 (K): C 177.636 177.636 178.950 -1.314 RESID 33 (K): CA 58.851 58.851 59.762 -0.911 RESID 33 (K): CB 31.134 31.134 31.497 -0.363 RESID 33 (K): H 8.047 8.047 7.746 0.301 RESID 34 (G): N 106.701 106.701 105.324 1.377 RESID 34 (G): C 174.814 174.814 176.418 -1.604 RESID 34 (G): CA 46.019 46.019 46.643 -0.624 RESID 34 (G): H 7.938 7.938 8.118 -0.180 RESID 35 (R): N 118.164 118.164 121.439 -3.275 RESID 35 (R): C 176.460 176.460 178.414 -1.954 RESID 35 (R): CA 55.954 55.954 57.647 -1.693 RESID 35 (R): CB 29.799 29.799 29.303 0.496 RESID 35 (R): H 7.624 7.624 7.550 0.074 RESID 36 (L): N 118.897 118.897 119.510 -0.613 RESID 36 (L): C 176.539 176.539 178.385 -1.846 RESID 36 (L): CA 55.540 55.540 57.996 -2.456 RESID 36 (L): CB 42.303 42.303 41.890 0.413 RESID 36 (L): H 7.720 7.720 8.341 -0.621 RESID 37 (V): N 118.530 118.530 117.902 0.628 RESID 37 (V): C 173.804 173.804 175.426 -1.622 RESID 37 (V): CA 59.472 59.472 68.049 -8.577 RESID 37 (V): CB 31.722 31.722 28.860 2.862 RESID 37 (V): H 7.911 7.911 7.542 0.369 RESID 38 (P): C 177.636 177.636 179.196 -1.560 RESID 38 (P): CA 63.611 63.611 65.332 -1.721 RESID 38 (P): CB 31.093 31.093 31.296 -0.203 RESID 39 (G): N 109.268 109.268 107.431 1.837 RESID 39 (G): C 174.422 174.422 174.897 -0.475 RESID 39 (G): CA 45.192 45.192 46.513 -1.321 RESID 39 (G): H 8.525 8.525 7.676 0.849 RESID 40 (A): N 123.391 123.391 122.713 0.678 RESID 40 (A): C 178.028 178.028 177.661 0.367 RESID 40 (A): CA 52.642 52.642 53.912 -1.270 RESID 40 (A): CB 18.804 18.804 19.080 -0.276 RESID 40 (A): H 7.965 7.965 7.464 0.501 RESID 41 (T): N 113.028 113.028 112.416 0.612 RESID 41 (T): C 175.363 175.363 173.703 1.660 RESID 41 (T): CA 62.162 62.162 62.042 0.120 RESID 41 (T): CB 69.467 69.467 68.714 0.753 RESID 41 (T): H 8.115 8.115 7.583 0.532 RESID 42 (Y): N 121.373 121.373 125.339 -3.966 RESID 42 (Y): C 176.303 176.303 173.712 2.591 RESID 42 (Y): CA 59.473 59.473 57.057 2.416 RESID 42 (Y): CB 37.992 37.992 38.263 -0.271 RESID 42 (Y): H 8.429 8.429 7.725 0.704 RESID 43 (L): N 119.906 119.906 119.433 0.473 RESID 43 (L): C 177.405 177.405 176.560 0.845 RESID 43 (L): CA 55.540 55.540 53.367 2.173 RESID 43 (L): CB 41.455 41.455 44.141 -2.686 RESID 43 (L): H 7.899 7.899 8.199 -0.300 RESID 44 (S): N 115.779 115.779 116.273 -0.494 RESID 44 (S): C 175.049 175.049 174.633 0.416 RESID 44 (S): CA 59.058 59.058 57.501 1.557 RESID 44 (S): CB 63.649 63.649 61.780 1.869 RESID 44 (S): H 7.979 7.979 8.314 -0.335 RESID 45 (L): N 122.199 122.199 125.819 -3.620 RESID 45 (L): C 177.322 177.322 178.195 -0.873 RESID 45 (L): CA 55.747 55.747 55.903 -0.156 RESID 45 (L): CB 41.441 41.441 42.318 -0.877 RESID 45 (L): H 8.211 8.211 8.549 -0.338 RESID 46 (G): N 105.325 105.325 106.180 -0.855 RESID 46 (G): C 174.422 174.422 174.890 -0.468 RESID 46 (G): CA 45.812 45.812 45.385 0.427 RESID 46 (G): H 8.129 8.129 8.396 -0.267 RESID 47 (V): N 117.063 117.063 114.738 2.325 RESID 47 (V): C 177.087 177.087 176.327 0.760 RESID 47 (V): CA 62.783 62.783 61.918 0.865 RESID 47 (V): CB 31.524 31.524 32.876 -1.352 RESID 47 (V): H 7.897 7.897 7.710 0.187 RESID 48 (W): N 121.465 121.465 125.022 -3.557 RESID 48 (W): C 175.284 175.284 175.220 0.064 RESID 48 (W): CA 60.921 60.921 61.270 -0.349 RESID 48 (W): CB 27.644 27.644 27.787 -0.143 RESID 48 (W): H 7.938 7.938 8.637 -0.699 RESID 49 (P): C 177.610 177.610 178.223 -0.613 RESID 49 (P): CA 65.888 65.888 64.628 1.260 RESID 49 (P): CB 30.599 30.599 31.181 -0.582 RESID 50 (L): N 115.596 115.596 119.019 -3.423 RESID 50 (L): C 179.125 179.125 179.147 -0.022 RESID 50 (L): CA 57.195 57.195 57.611 -0.416 RESID 50 (L): CB 40.579 40.579 41.675 -1.096 RESID 50 (L): H 7.215 7.215 7.817 -0.602 RESID 51 (L): N 119.906 119.906 118.443 1.463 RESID 51 (L): C 178.812 178.812 179.093 -0.281 RESID 51 (L): CA 57.402 57.402 57.706 -0.304 RESID 51 (L): CB 41.027 41.027 41.340 -0.313 RESID 51 (L): H 7.856 7.856 7.524 0.332 RESID 52 (L): N 117.980 117.980 118.747 -0.767 RESID 52 (L): C 178.655 178.655 178.996 -0.341 RESID 52 (L): CA 57.753 57.753 57.644 0.109 RESID 52 (L): CB 40.974 40.974 41.238 -0.264 RESID 52 (L): H 7.965 7.965 7.256 0.709 RESID 53 (V): N 117.063 117.063 118.842 -1.779 RESID 53 (V): C 177.636 177.636 177.753 -0.117 RESID 53 (V): CA 66.302 66.302 66.176 0.126 RESID 53 (V): CB 30.877 30.877 31.328 -0.451 RESID 53 (V): H 7.774 7.774 7.478 0.296 RESID 54 (R): N 118.439 118.439 119.819 -1.380 RESID 54 (R): C 178.263 178.263 177.836 0.427 RESID 54 (R): CA 58.230 58.230 59.101 -0.871 RESID 54 (R): CB 29.368 29.368 29.718 -0.350 RESID 54 (R): H 7.665 7.665 7.716 -0.051 RESID 55 (L): N 117.888 117.888 117.636 0.252 RESID 55 (L): C 177.649 177.649 179.017 -1.368 RESID 55 (L): CA 56.521 56.521 57.127 -0.606 RESID 55 (L): CB 42.097 42.097 41.706 0.391 RESID 55 (L): H 7.789 7.789 7.625 0.164 RESID 56 (L): N 116.146 116.146 119.478 -3.332 RESID 56 (L): C 176.930 176.930 178.601 -1.671 RESID 56 (L): CA 55.333 55.333 57.098 -1.765 RESID 56 (L): CB 41.990 41.990 42.042 -0.052 RESID 56 (L): H 7.693 7.693 7.330 0.363 RESID 57 (R): N 118.897 118.897 119.423 -0.526 RESID 57 (R): C 173.795 173.795 176.191 -2.396 RESID 57 (R): CA 54.919 54.919 60.531 -5.612 RESID 57 (R): CB 29.153 29.153 28.589 0.564 RESID 57 (R): H 7.856 7.856 8.412 -0.556 RESID 58 (P): C 177.009 177.009 177.590 -0.581 RESID 58 (P): CA 63.611 63.611 64.392 -0.782 RESID 58 (P): CB 31.027 31.027 31.613 -0.586 RESID 59 (H): N 119.264 119.264 115.660 3.604 RESID 59 (H): C 175.520 175.520 175.035 0.485 RESID 59 (H): CA 56.574 56.574 57.732 -1.158 RESID 59 (H): CB 30.446 30.446 29.007 1.439 RESID 59 (H): H 8.375 8.375 7.944 0.431 RESID 60 (R): N 122.382 122.382 120.418 1.964 RESID 60 (R): C 175.598 175.598 174.231 1.367 RESID 60 (R): CA 55.751 55.751 56.853 -1.102 RESID 60 (R): CB 30.064 30.064 30.627 -0.563 RESID 60 (R): H 7.980 7.980 8.330 -0.350 RESID 61 (A): N 125.041 125.041 127.567 -2.526 RESID 61 (A): C 177.401 177.401 175.872 1.529 RESID 61 (A): CA 52.228 52.228 51.958 0.270 RESID 61 (A): CB 18.804 18.804 18.372 0.432 RESID 61 (A): H 8.320 8.320 8.712 -0.392 RESID 62 (L): N 121.281 121.281 121.828 -0.547 RESID 62 (L): C 175.911 175.911 176.078 -0.167 RESID 62 (L): CA 54.919 54.919 55.892 -0.973 RESID 62 (L): CB 41.657 41.657 42.660 -1.003 RESID 62 (L): H 8.115 8.115 8.188 -0.073 N HA C CA CB H RESID 3 (K): -0.732 ----- 1.158 1.387 0.866 0.133 RESID 4 (N): -1.691 ----- -0.134 0.173 -2.094 -0.143 RESID 5 (V): -1.421 ----- -0.619 -2.268 0.172 0.125 RESID 6 (I): 3.915 ----- -1.167 -1.241 -0.279 0.068 RESID 7 (V): 1.424 ----- -1.187 -0.870 0.347 0.538 RESID 8 (L): 1.440 ----- -0.007 -1.843 -0.252 -0.386 RESID 9 (N): 1.013 ----- -0.505 -1.073 0.692 0.553 RESID 10 (A): 2.145 ----- -1.160 -0.458 -0.183 0.848 RESID 11 (A): 0.082 ----- -0.364 -0.834 0.039 0.389 RESID 12 (S): -1.063 ----- -0.644 -0.890 0.445 0.456 RESID 13 (A): 0.677 ----- -0.778 -1.263 0.087 0.464 RESID 14 (A): -0.958 ----- -1.320 -1.226 -0.195 0.342 RESID 15 (G): -1.757 ----- -1.453 -0.648 ----- 0.204 RESID 16 (N): 0.874 ----- -0.483 -1.038 0.254 0.620 RESID 17 (H): -1.970 ----- 1.596 -0.699 1.338 0.927 RESID 18 (G): -3.612 ----- 1.962 2.291 ----- 1.036 RESID 19 (F): -5.899 ----- 1.196 0.839 0.121 0.133 RESID 20 (F): 2.511 ----- -1.022 0.308 0.760 0.696 RESID 21 (W): -2.176 ----- 0.197 -1.196 -0.073 -0.595 RESID 22 (G): -0.806 ----- -0.938 0.286 ----- 0.471 RESID 23 (L): -1.325 ----- 1.603 0.045 -1.272 0.471 RESID 24 (L): 2.952 ----- -0.536 0.764 -1.339 0.766 RESID 25 (V): 2.079 ----- -0.010 1.253 -0.088 1.098 RESID 26 (V): -2.400 ----- -0.847 0.548 -0.683 0.738 RESID 27 (T): 1.695 ----- 0.563 1.950 ----- 0.230 RESID 28 (L): 1.085 ----- -0.429 0.285 0.119 0.558 RESID 29 (A): -0.815 ----- -0.495 0.458 -0.492 0.958 RESID 30 (W): -0.277 ----- -0.678 0.197 -0.469 0.600 RESID 31 (H): -2.325 ----- 0.450 0.683 0.196 0.162 RESID 32 (V): 1.589 ----- 0.261 0.430 0.199 0.791 RESID 33 (K): -0.390 ----- -1.314 -0.911 -0.363 0.301 RESID 34 (G): 1.377 ----- -1.604 -0.624 ----- -0.180 RESID 35 (R): -3.275 ----- -1.954 -1.693 0.496 0.074 RESID 36 (L): -0.613 ----- -1.846 -2.456 0.413 -0.621 RESID 37 (V): 0.628 ----- -1.622 -8.577 2.862 0.369 RESID 38 (P): ----- ----- -1.560 -1.721 -0.203 ----- RESID 39 (G): 1.837 ----- -0.475 -1.321 ----- 0.849 RESID 40 (A): 0.678 ----- 0.367 -1.270 -0.276 0.501 RESID 41 (T): 0.612 ----- 1.660 0.120 0.753 0.532 RESID 42 (Y): -3.966 ----- 2.591 2.416 -0.271 0.704 RESID 43 (L): 0.473 ----- 0.845 2.173 -2.686 -0.300 RESID 44 (S): -0.494 ----- 0.416 1.557 1.869 -0.335 RESID 45 (L): -3.620 ----- -0.873 -0.156 -0.877 -0.338 RESID 46 (G): -0.855 ----- -0.468 0.427 ----- -0.267 RESID 47 (V): 2.325 ----- 0.760 0.865 -1.352 0.187 RESID 48 (W): -3.557 ----- 0.064 -0.349 -0.143 -0.699 RESID 49 (P): ----- ----- -0.613 1.260 -0.582 ----- RESID 50 (L): -3.423 ----- -0.022 -0.416 -1.096 -0.602 RESID 51 (L): 1.463 ----- -0.281 -0.304 -0.313 0.332 RESID 52 (L): -0.767 ----- -0.341 0.109 -0.264 0.709 RESID 53 (V): -1.779 ----- -0.117 0.126 -0.451 0.296 RESID 54 (R): -1.380 ----- 0.427 -0.871 -0.350 -0.051 RESID 55 (L): 0.252 ----- -1.368 -0.606 0.391 0.164 RESID 56 (L): -3.332 ----- -1.671 -1.765 -0.052 0.363 RESID 57 (R): -0.526 ----- -2.396 -5.612 0.564 -0.556 RESID 58 (P): ----- ----- -0.581 -0.782 -0.586 ----- RESID 59 (H): 3.604 ----- 0.485 -1.158 1.439 0.431 RESID 60 (R): 1.964 ----- 1.367 -1.102 -0.563 -0.350 RESID 61 (A): -2.526 ----- 1.529 0.270 0.432 -0.392 RESID 62 (L): -0.547 ----- -0.167 -0.973 -1.003 -0.073 DATA CS_STAT_INFO N RMS: 2.110 ppm Count: 57 Average Difference: 0.379 +/- 2.095 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.079 ppm Count: 61 Average Difference: 0.241 +/- 1.061 ppm DATA CS_STAT_INFO CA RMS: 1.727 ppm Count: 61 Average Difference: 0.455 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 54 Average Difference: 0.087 +/- 0.895 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 57 Average Difference: -0.251 +/- 0.467 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 177.053 1.202 RESID 2 (A): CA 53.263 53.263 53.073 0.190 RESID 2 (A): CB 18.411 18.411 19.677 -1.266 RESID 3 (K): N 119.081 119.081 119.588 -0.507 RESID 3 (K): C 176.752 176.752 174.651 2.101 RESID 3 (K): CA 57.816 57.816 56.456 1.360 RESID 3 (K): CB 31.751 31.751 32.949 -1.198 RESID 3 (K): H 8.607 8.607 8.163 0.444 RESID 4 (N): N 118.255 118.255 117.595 0.660 RESID 4 (N): C 176.029 176.029 175.927 0.102 RESID 4 (N): CA 54.712 54.712 53.507 1.205 RESID 4 (N): CB 38.244 38.244 39.918 -1.674 RESID 4 (N): H 8.185 8.185 8.266 -0.081 RESID 5 (V): N 119.998 119.998 122.407 -2.409 RESID 5 (V): C 177.259 177.259 177.693 -0.434 RESID 5 (V): CA 64.232 64.232 65.368 -1.136 RESID 5 (V): CB 31.524 31.524 31.347 0.177 RESID 5 (V): H 7.857 7.857 7.898 -0.041 RESID 6 (I): N 122.474 122.474 118.528 3.946 RESID 6 (I): C 177.009 177.009 177.852 -0.843 RESID 6 (I): CA 63.400 63.400 64.627 -1.227 RESID 6 (I): CB 37.177 37.177 36.873 0.303 RESID 6 (I): H 8.062 8.062 7.865 0.197 RESID 7 (V): N 120.915 120.915 119.017 1.898 RESID 7 (V): C 177.009 177.009 178.216 -1.207 RESID 7 (V): CA 65.017 65.017 65.905 -0.888 RESID 7 (V): CB 31.309 31.309 30.621 0.688 RESID 7 (V): H 7.993 7.993 8.103 -0.110 RESID 8 (L): N 121.098 121.098 119.710 1.388 RESID 8 (L): C 178.655 178.655 178.849 -0.194 RESID 8 (L): CA 56.781 56.781 58.074 -1.293 RESID 8 (L): CB 41.010 41.010 41.430 -0.420 RESID 8 (L): H 8.061 8.061 7.476 0.585 RESID 9 (N): N 118.347 118.347 117.353 0.994 RESID 9 (N): C 176.695 176.695 177.080 -0.385 RESID 9 (N): CA 54.919 54.919 56.049 -1.130 RESID 9 (N): CB 38.674 38.674 38.079 0.595 RESID 9 (N): H 8.102 8.102 7.546 0.556 RESID 10 (A): N 124.124 124.124 122.002 2.122 RESID 10 (A): C 178.263 178.263 179.443 -1.180 RESID 10 (A): CA 54.505 54.505 54.963 -0.458 RESID 10 (A): CB 17.942 17.942 18.139 -0.197 RESID 10 (A): H 8.388 8.388 7.650 0.738 RESID 11 (A): N 119.814 119.814 119.819 -0.005 RESID 11 (A): C 179.204 179.204 179.533 -0.329 RESID 11 (A): CA 54.298 54.298 55.121 -0.823 RESID 11 (A): CB 17.942 17.942 17.868 0.074 RESID 11 (A): H 8.279 8.279 7.873 0.406 RESID 12 (S): N 113.303 113.303 114.433 -1.130 RESID 12 (S): C 175.873 175.873 176.523 -0.650 RESID 12 (S): CA 60.140 60.140 60.867 -0.727 RESID 12 (S): CB 63.221 63.221 62.752 0.469 RESID 12 (S): H 7.952 7.952 7.487 0.465 RESID 13 (A): N 124.308 124.308 123.338 0.970 RESID 13 (A): C 178.420 178.420 179.152 -0.732 RESID 13 (A): CA 53.470 53.470 54.842 -1.372 RESID 13 (A): CB 18.373 18.373 18.139 0.234 RESID 13 (A): H 7.924 7.924 7.605 0.319 RESID 14 (A): N 119.998 119.998 121.537 -1.539 RESID 14 (A): C 178.420 178.420 179.998 -1.578 RESID 14 (A): CA 53.263 53.263 54.539 -1.276 RESID 14 (A): CB 18.373 18.373 18.677 -0.304 RESID 14 (A): H 7.965 7.965 7.732 0.233 RESID 15 (G): N 105.417 105.417 107.202 -1.785 RESID 15 (G): C 174.422 174.422 175.806 -1.384 RESID 15 (G): CA 45.605 45.605 46.176 -0.571 RESID 15 (G): H 8.020 8.020 7.712 0.308 RESID 16 (N): N 118.989 118.989 119.490 -0.501 RESID 16 (N): C 175.598 175.598 176.103 -0.505 RESID 16 (N): CA 53.677 53.677 54.390 -0.713 RESID 16 (N): CB 38.621 38.621 38.964 -0.343 RESID 16 (N): H 8.156 8.156 7.479 0.677 RESID 17 (H): N 119.081 119.081 120.178 -1.097 RESID 17 (H): C 176.068 176.068 174.415 1.653 RESID 17 (H): CA 56.781 56.781 57.656 -0.875 RESID 17 (H): CB 29.942 29.942 28.820 1.122 RESID 17 (H): H 8.322 8.322 7.622 0.700 RESID 18 (G): N 109.543 109.543 111.623 -2.080 RESID 18 (G): C 175.206 175.206 173.611 1.595 RESID 18 (G): CA 47.054 47.054 44.501 2.553 RESID 18 (G): H 8.607 8.607 7.744 0.863 RESID 19 (F): N 120.640 120.640 124.140 -3.500 RESID 19 (F): C 176.695 176.695 175.722 0.973 RESID 19 (F): CA 60.507 60.507 59.252 1.255 RESID 19 (F): CB 38.638 38.638 38.039 0.599 RESID 19 (F): H 8.716 8.716 8.751 -0.035 RESID 20 (F): N 118.989 118.989 115.862 3.127 RESID 20 (F): C 176.617 176.617 176.985 -0.368 RESID 20 (F): CA 61.334 61.334 59.150 2.184 RESID 20 (F): CB 38.460 38.460 36.922 1.538 RESID 20 (F): H 8.143 8.143 6.676 1.467 RESID 21 (W): N 118.897 118.897 122.279 -3.382 RESID 21 (W): C 178.577 178.577 178.372 0.205 RESID 21 (W): CA 59.691 59.691 59.323 0.368 RESID 21 (W): CB 29.636 29.636 29.960 -0.324 RESID 21 (W): H 7.911 7.911 7.006 0.905 RESID 22 (G): N 105.692 105.692 106.859 -1.167 RESID 22 (G): C 174.657 174.657 175.743 -1.086 RESID 22 (G): CA 47.261 47.261 46.923 0.338 RESID 22 (G): H 8.306 8.306 7.642 0.664 RESID 23 (L): N 121.557 121.557 121.722 -0.165 RESID 23 (L): C 179.752 179.752 178.763 0.989 RESID 23 (L): CA 57.402 57.402 57.252 0.150 RESID 23 (L): CB 40.579 40.579 41.836 -1.257 RESID 23 (L): H 7.993 7.993 7.573 0.420 RESID 24 (L): N 122.382 122.382 119.530 2.852 RESID 24 (L): C 178.185 178.185 178.208 -0.023 RESID 24 (L): CA 58.437 58.437 58.134 0.303 RESID 24 (L): CB 40.439 40.439 41.407 -0.968 RESID 24 (L): H 8.047 8.047 7.230 0.817 RESID 25 (V): N 118.255 118.255 117.473 0.782 RESID 25 (V): C 177.636 177.636 178.428 -0.792 RESID 25 (V): CA 67.129 67.129 66.044 1.085 RESID 25 (V): CB 30.813 30.813 30.891 -0.078 RESID 25 (V): H 8.102 8.102 7.162 0.940 RESID 26 (V): N 118.072 118.072 119.691 -1.619 RESID 26 (V): C 177.322 177.322 178.144 -0.822 RESID 26 (V): CA 66.686 66.686 66.860 -0.174 RESID 26 (V): CB 30.653 30.653 31.614 -0.962 RESID 26 (V): H 8.088 8.088 7.386 0.702 RESID 27 (T): N 116.788 116.788 117.017 -0.229 RESID 27 (T): C 177.322 177.322 176.578 0.744 RESID 27 (T): CA 67.750 67.750 66.990 0.760 RESID 27 (T): H 8.047 8.047 7.926 0.121 RESID 28 (L): N 122.932 122.932 122.422 0.510 RESID 28 (L): C 178.499 178.499 177.602 0.897 RESID 28 (L): CA 58.230 58.230 57.970 0.260 RESID 28 (L): CB 40.794 40.794 41.439 -0.645 RESID 28 (L): H 8.429 8.429 8.237 0.192 RESID 29 (A): N 121.190 121.190 121.831 -0.641 RESID 29 (A): C 178.890 178.890 179.478 -0.588 RESID 29 (A): CA 55.333 55.333 54.925 0.408 RESID 29 (A): CB 17.727 17.727 18.164 -0.437 RESID 29 (A): H 8.607 8.607 7.632 0.975 RESID 30 (W): N 118.622 118.622 119.302 -0.680 RESID 30 (W): C 178.420 178.420 178.918 -0.498 RESID 30 (W): CA 60.300 60.300 60.748 -0.448 RESID 30 (W): CB 28.937 28.937 29.428 -0.491 RESID 30 (W): H 8.538 8.538 7.646 0.892 RESID 31 (H): N 117.888 117.888 120.046 -2.158 RESID 31 (H): C 177.949 177.949 177.502 0.447 RESID 31 (H): CA 59.886 59.886 60.329 -0.443 RESID 31 (H): CB 30.015 30.015 30.514 -0.499 RESID 31 (H): H 8.238 8.238 8.089 0.149 RESID 32 (V): N 116.788 116.788 115.869 0.919 RESID 32 (V): C 177.401 177.401 177.024 0.377 RESID 32 (V): CA 64.853 64.853 64.478 0.375 RESID 32 (V): CB 30.877 30.877 30.775 0.102 RESID 32 (V): H 8.429 8.429 7.812 0.617 RESID 33 (K): N 120.548 120.548 121.159 -0.611 RESID 33 (K): C 177.636 177.636 178.680 -1.044 RESID 33 (K): CA 58.851 58.851 60.184 -1.333 RESID 33 (K): CB 31.134 31.134 31.768 -0.634 RESID 33 (K): H 8.047 8.047 7.475 0.572 RESID 34 (G): N 106.701 106.701 104.699 2.002 RESID 34 (G): C 174.814 174.814 176.653 -1.839 RESID 34 (G): CA 46.019 46.019 46.632 -0.613 RESID 34 (G): H 7.938 7.938 7.812 0.126 RESID 35 (R): N 118.164 118.164 121.819 -3.655 RESID 35 (R): C 176.460 176.460 178.346 -1.886 RESID 35 (R): CA 55.954 55.954 58.588 -2.634 RESID 35 (R): CB 29.799 29.799 29.921 -0.122 RESID 35 (R): H 7.624 7.624 7.516 0.108 RESID 36 (L): N 118.897 118.897 119.925 -1.028 RESID 36 (L): C 176.539 176.539 178.190 -1.651 RESID 36 (L): CA 55.540 55.540 58.066 -2.526 RESID 36 (L): CB 42.303 42.303 42.022 0.281 RESID 36 (L): H 7.720 7.720 8.123 -0.403 RESID 37 (V): N 118.530 118.530 118.040 0.490 RESID 37 (V): C 173.804 173.804 175.201 -1.397 RESID 37 (V): CA 59.472 59.472 67.845 -8.373 RESID 37 (V): CB 31.722 31.722 29.076 2.646 RESID 37 (V): H 7.911 7.911 7.394 0.517 RESID 38 (P): C 177.636 177.636 178.416 -0.780 RESID 38 (P): CA 63.611 63.611 64.974 -1.363 RESID 38 (P): CB 31.093 31.093 31.291 -0.198 RESID 39 (G): N 109.268 109.268 106.713 2.555 RESID 39 (G): C 174.422 174.422 175.010 -0.588 RESID 39 (G): CA 45.192 45.192 46.127 -0.934 RESID 39 (G): H 8.525 8.525 7.659 0.866 RESID 40 (A): N 123.391 123.391 122.721 0.670 RESID 40 (A): C 178.028 178.028 177.593 0.435 RESID 40 (A): CA 52.642 52.642 53.952 -1.310 RESID 40 (A): CB 18.804 18.804 19.166 -0.361 RESID 40 (A): H 7.965 7.965 7.514 0.451 RESID 41 (T): N 113.028 113.028 111.709 1.319 RESID 41 (T): C 175.363 175.363 173.758 1.605 RESID 41 (T): CA 62.162 62.162 61.922 0.240 RESID 41 (T): CB 69.467 69.467 68.726 0.741 RESID 41 (T): H 8.115 8.115 7.537 0.578 RESID 42 (Y): N 121.373 121.373 125.766 -4.393 RESID 42 (Y): C 176.303 176.303 173.800 2.503 RESID 42 (Y): CA 59.473 59.473 56.992 2.481 RESID 42 (Y): CB 37.992 37.992 38.281 -0.289 RESID 42 (Y): H 8.429 8.429 7.557 0.872 RESID 43 (L): N 119.906 119.906 119.893 0.013 RESID 43 (L): C 177.405 177.405 176.106 1.299 RESID 43 (L): CA 55.540 55.540 53.236 2.304 RESID 43 (L): CB 41.455 41.455 44.584 -3.129 RESID 43 (L): H 7.899 7.899 8.114 -0.215 RESID 44 (S): N 115.779 115.779 115.298 0.481 RESID 44 (S): C 175.049 175.049 174.360 0.689 RESID 44 (S): CA 59.058 59.058 57.532 1.526 RESID 44 (S): CB 63.649 63.649 63.283 0.366 RESID 44 (S): H 7.979 7.979 8.230 -0.251 RESID 45 (L): N 122.199 122.199 126.090 -3.891 RESID 45 (L): C 177.322 177.322 178.518 -1.196 RESID 45 (L): CA 55.747 55.747 55.665 0.082 RESID 45 (L): CB 41.441 41.441 42.050 -0.609 RESID 45 (L): H 8.211 8.211 8.692 -0.481 RESID 46 (G): N 105.325 105.325 106.716 -1.391 RESID 46 (G): C 174.422 174.422 175.218 -0.796 RESID 46 (G): CA 45.812 45.812 45.247 0.565 RESID 46 (G): H 8.129 8.129 8.479 -0.350 RESID 47 (V): N 117.063 117.063 119.183 -2.120 RESID 47 (V): C 177.087 177.087 176.535 0.552 RESID 47 (V): CA 62.783 62.783 61.926 0.857 RESID 47 (V): CB 31.524 31.524 32.562 -1.038 RESID 47 (V): H 7.897 7.897 7.783 0.114 RESID 48 (W): N 121.465 121.465 123.243 -1.778 RESID 48 (W): C 175.284 175.284 175.579 -0.295 RESID 48 (W): CA 60.921 60.921 61.731 -0.810 RESID 48 (W): CB 27.644 27.644 27.330 0.314 RESID 48 (W): H 7.938 7.938 8.594 -0.656 RESID 49 (P): C 177.610 177.610 178.609 -0.999 RESID 49 (P): CA 65.888 65.888 65.238 0.650 RESID 49 (P): CB 30.599 30.599 31.409 -0.810 RESID 50 (L): N 115.596 115.596 119.248 -3.652 RESID 50 (L): C 179.125 179.125 179.226 -0.101 RESID 50 (L): CA 57.195 57.195 57.572 -0.376 RESID 50 (L): CB 40.579 40.579 41.812 -1.232 RESID 50 (L): H 7.215 7.215 7.818 -0.603 RESID 51 (L): N 119.906 119.906 119.837 0.069 RESID 51 (L): C 178.812 178.812 178.677 0.135 RESID 51 (L): CA 57.402 57.402 58.374 -0.972 RESID 51 (L): CB 41.027 41.027 41.745 -0.718 RESID 51 (L): H 7.856 7.856 7.468 0.389 RESID 52 (L): N 117.980 117.980 118.240 -0.260 RESID 52 (L): C 178.655 178.655 179.450 -0.795 RESID 52 (L): CA 57.753 57.753 57.733 0.020 RESID 52 (L): CB 40.974 40.974 41.397 -0.423 RESID 52 (L): H 7.965 7.965 7.375 0.590 RESID 53 (V): N 117.063 117.063 119.217 -2.154 RESID 53 (V): C 177.636 177.636 177.457 0.179 RESID 53 (V): CA 66.302 66.302 66.362 -0.060 RESID 53 (V): CB 30.877 30.877 31.259 -0.382 RESID 53 (V): H 7.774 7.774 7.923 -0.149 RESID 54 (R): N 118.439 118.439 119.954 -1.515 RESID 54 (R): C 178.263 178.263 178.789 -0.526 RESID 54 (R): CA 58.230 58.230 59.471 -1.241 RESID 54 (R): CB 29.368 29.368 30.004 -0.636 RESID 54 (R): H 7.665 7.665 7.609 0.056 RESID 55 (L): N 117.888 117.888 119.438 -1.550 RESID 55 (L): C 177.649 177.649 178.324 -0.675 RESID 55 (L): CA 56.521 56.521 57.397 -0.876 RESID 55 (L): CB 42.097 42.097 41.790 0.307 RESID 55 (L): H 7.789 7.789 7.550 0.239 RESID 56 (L): N 116.146 116.146 118.654 -2.508 RESID 56 (L): C 176.930 176.930 178.597 -1.667 RESID 56 (L): CA 55.333 55.333 57.269 -1.936 RESID 56 (L): CB 41.990 41.990 41.929 0.061 RESID 56 (L): H 7.693 7.693 7.322 0.371 RESID 57 (R): N 118.897 118.897 120.099 -1.202 RESID 57 (R): C 173.795 173.795 175.964 -2.169 RESID 57 (R): CA 54.919 54.919 59.733 -4.814 RESID 57 (R): CB 29.153 29.153 28.569 0.584 RESID 57 (R): H 7.856 7.856 8.387 -0.531 RESID 58 (P): C 177.009 177.009 176.544 0.465 RESID 58 (P): CA 63.611 63.611 63.813 -0.202 RESID 58 (P): CB 31.027 31.027 31.563 -0.536 RESID 59 (H): N 119.264 119.264 118.320 0.944 RESID 59 (H): C 175.520 175.520 174.684 0.836 RESID 59 (H): CA 56.574 56.574 56.223 0.351 RESID 59 (H): CB 30.446 30.446 28.815 1.631 RESID 59 (H): H 8.375 8.375 8.104 0.271 RESID 60 (R): N 122.382 122.382 119.472 2.910 RESID 60 (R): C 175.598 175.598 175.181 0.417 RESID 60 (R): CA 55.751 55.751 56.907 -1.157 RESID 60 (R): CB 30.064 30.064 30.920 -0.856 RESID 60 (R): H 7.980 7.980 8.131 -0.151 RESID 61 (A): N 125.041 125.041 123.719 1.322 RESID 61 (A): C 177.401 177.401 177.709 -0.308 RESID 61 (A): CA 52.228 52.228 51.896 0.332 RESID 61 (A): CB 18.804 18.804 19.310 -0.506 RESID 61 (A): H 8.320 8.320 8.530 -0.210 RESID 62 (L): N 121.281 121.281 120.080 1.201 RESID 62 (L): C 175.911 175.911 177.915 -2.004 RESID 62 (L): CA 54.919 54.919 54.932 -0.013 RESID 62 (L): CB 41.657 41.657 41.131 0.526 RESID 62 (L): H 8.115 8.115 8.168 -0.053 N HA C CA CB H RESID 3 (K): -0.507 ----- 2.101 1.360 -1.198 0.444 RESID 4 (N): 0.660 ----- 0.102 1.205 -1.674 -0.081 RESID 5 (V): -2.409 ----- -0.434 -1.136 0.177 -0.041 RESID 6 (I): 3.946 ----- -0.843 -1.227 0.303 0.197 RESID 7 (V): 1.898 ----- -1.207 -0.888 0.688 -0.110 RESID 8 (L): 1.388 ----- -0.194 -1.293 -0.420 0.585 RESID 9 (N): 0.994 ----- -0.385 -1.130 0.595 0.556 RESID 10 (A): 2.122 ----- -1.180 -0.458 -0.197 0.738 RESID 11 (A): -0.005 ----- -0.329 -0.823 0.074 0.406 RESID 12 (S): -1.130 ----- -0.650 -0.727 0.469 0.465 RESID 13 (A): 0.970 ----- -0.732 -1.372 0.234 0.319 RESID 14 (A): -1.539 ----- -1.578 -1.276 -0.304 0.233 RESID 15 (G): -1.785 ----- -1.384 -0.571 ----- 0.308 RESID 16 (N): -0.501 ----- -0.505 -0.713 -0.343 0.677 RESID 17 (H): -1.097 ----- 1.653 -0.875 1.122 0.700 RESID 18 (G): -2.080 ----- 1.595 2.553 ----- 0.863 RESID 19 (F): -3.500 ----- 0.973 1.255 0.599 -0.035 RESID 20 (F): 3.127 ----- -0.368 2.184 1.538 1.467 RESID 21 (W): -3.382 ----- 0.205 0.368 -0.324 0.905 RESID 22 (G): -1.167 ----- -1.086 0.338 ----- 0.664 RESID 23 (L): -0.165 ----- 0.989 0.150 -1.257 0.420 RESID 24 (L): 2.852 ----- -0.023 0.303 -0.968 0.817 RESID 25 (V): 0.782 ----- -0.792 1.085 -0.078 0.940 RESID 26 (V): -1.619 ----- -0.822 -0.174 -0.962 0.702 RESID 27 (T): -0.229 ----- 0.744 0.760 ----- 0.121 RESID 28 (L): 0.510 ----- 0.897 0.260 -0.645 0.192 RESID 29 (A): -0.641 ----- -0.588 0.408 -0.437 0.975 RESID 30 (W): -0.680 ----- -0.498 -0.448 -0.491 0.892 RESID 31 (H): -2.158 ----- 0.447 -0.443 -0.499 0.149 RESID 32 (V): 0.919 ----- 0.377 0.375 0.102 0.617 RESID 33 (K): -0.611 ----- -1.044 -1.333 -0.634 0.572 RESID 34 (G): 2.002 ----- -1.839 -0.613 ----- 0.126 RESID 35 (R): -3.655 ----- -1.886 -2.634 -0.122 0.108 RESID 36 (L): -1.028 ----- -1.651 -2.526 0.281 -0.403 RESID 37 (V): 0.490 ----- -1.397 -8.373 2.646 0.517 RESID 38 (P): ----- ----- -0.780 -1.363 -0.198 ----- RESID 39 (G): 2.555 ----- -0.588 -0.934 ----- 0.866 RESID 40 (A): 0.670 ----- 0.435 -1.310 -0.361 0.451 RESID 41 (T): 1.319 ----- 1.605 0.240 0.741 0.578 RESID 42 (Y): -4.393 ----- 2.503 2.481 -0.289 0.872 RESID 43 (L): 0.013 ----- 1.299 2.304 -3.129 -0.215 RESID 44 (S): 0.481 ----- 0.689 1.526 0.366 -0.251 RESID 45 (L): -3.891 ----- -1.196 0.082 -0.609 -0.481 RESID 46 (G): -1.391 ----- -0.796 0.565 ----- -0.350 RESID 47 (V): -2.120 ----- 0.552 0.857 -1.038 0.114 RESID 48 (W): -1.778 ----- -0.295 -0.810 0.314 -0.656 RESID 49 (P): ----- ----- -0.999 0.650 -0.810 ----- RESID 50 (L): -3.652 ----- -0.101 -0.376 -1.232 -0.603 RESID 51 (L): 0.069 ----- 0.135 -0.972 -0.718 0.389 RESID 52 (L): -0.260 ----- -0.795 0.020 -0.423 0.590 RESID 53 (V): -2.154 ----- 0.179 -0.060 -0.382 -0.149 RESID 54 (R): -1.515 ----- -0.526 -1.241 -0.636 0.056 RESID 55 (L): -1.550 ----- -0.675 -0.876 0.307 0.239 RESID 56 (L): -2.508 ----- -1.667 -1.936 0.061 0.371 RESID 57 (R): -1.202 ----- -2.169 -4.814 0.584 -0.531 RESID 58 (P): ----- ----- 0.465 -0.202 -0.536 ----- RESID 59 (H): 0.944 ----- 0.836 0.351 1.631 0.271 RESID 60 (R): 2.910 ----- 0.417 -1.157 -0.856 -0.151 RESID 61 (A): 1.322 ----- -0.308 0.332 -0.506 -0.210 RESID 62 (L): 1.201 ----- -2.004 -0.013 0.526 -0.053 DATA CS_STAT_INFO N RMS: 1.940 ppm Count: 57 Average Difference: 0.389 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.072 ppm Count: 61 Average Difference: 0.228 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.670 ppm Count: 61 Average Difference: 0.375 +/- 1.641 ppm DATA CS_STAT_INFO CB RMS: 0.902 ppm Count: 54 Average Difference: 0.189 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 57 Average Difference: -0.301 +/- 0.457 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 178.436 -0.181 RESID 2 (A): CA 53.263 53.263 52.135 1.128 RESID 2 (A): CB 18.411 18.411 18.867 -0.456 RESID 3 (K): N 119.081 119.081 120.213 -1.132 RESID 3 (K): C 176.752 176.752 177.886 -1.134 RESID 3 (K): CA 57.816 57.816 58.436 -0.620 RESID 3 (K): CB 31.751 31.751 32.016 -0.265 RESID 3 (K): H 8.607 8.607 8.500 0.107 RESID 4 (N): N 118.255 118.255 118.583 -0.328 RESID 4 (N): C 176.029 176.029 177.443 -1.414 RESID 4 (N): CA 54.712 54.712 55.749 -1.037 RESID 4 (N): CB 38.244 38.244 37.459 0.785 RESID 4 (N): H 8.185 8.185 8.568 -0.383 RESID 5 (V): N 119.998 119.998 119.839 0.159 RESID 5 (V): C 177.259 177.259 178.269 -1.010 RESID 5 (V): CA 64.232 64.232 66.049 -1.817 RESID 5 (V): CB 31.524 31.524 31.408 0.116 RESID 5 (V): H 7.857 7.857 7.953 -0.096 RESID 6 (I): N 122.474 122.474 118.727 3.747 RESID 6 (I): C 177.009 177.009 178.101 -1.092 RESID 6 (I): CA 63.400 63.400 64.600 -1.200 RESID 6 (I): CB 37.177 37.177 37.442 -0.265 RESID 6 (I): H 8.062 8.062 7.237 0.825 RESID 7 (V): N 120.915 120.915 120.122 0.793 RESID 7 (V): C 177.009 177.009 177.837 -0.828 RESID 7 (V): CA 65.017 65.017 66.850 -1.833 RESID 7 (V): CB 31.309 31.309 31.092 0.217 RESID 7 (V): H 7.993 7.993 8.216 -0.223 RESID 8 (L): N 121.098 121.098 119.788 1.310 RESID 8 (L): C 178.655 178.655 178.725 -0.070 RESID 8 (L): CA 56.781 56.781 58.716 -1.935 RESID 8 (L): CB 41.010 41.010 41.327 -0.317 RESID 8 (L): H 8.061 8.061 7.798 0.263 RESID 9 (N): N 118.347 118.347 117.355 0.992 RESID 9 (N): C 176.695 176.695 177.188 -0.493 RESID 9 (N): CA 54.919 54.919 56.061 -1.142 RESID 9 (N): CB 38.674 38.674 38.071 0.603 RESID 9 (N): H 8.102 8.102 7.543 0.559 RESID 10 (A): N 124.124 124.124 121.966 2.158 RESID 10 (A): C 178.263 178.263 179.432 -1.169 RESID 10 (A): CA 54.505 54.505 54.942 -0.437 RESID 10 (A): CB 17.942 17.942 18.125 -0.183 RESID 10 (A): H 8.388 8.388 7.626 0.762 RESID 11 (A): N 119.814 119.814 119.659 0.155 RESID 11 (A): C 179.204 179.204 179.492 -0.288 RESID 11 (A): CA 54.298 54.298 55.109 -0.811 RESID 11 (A): CB 17.942 17.942 17.984 -0.042 RESID 11 (A): H 8.279 8.279 7.897 0.382 RESID 12 (S): N 113.303 113.303 114.549 -1.246 RESID 12 (S): C 175.873 175.873 176.428 -0.555 RESID 12 (S): CA 60.140 60.140 61.269 -1.129 RESID 12 (S): CB 63.221 63.221 62.820 0.401 RESID 12 (S): H 7.952 7.952 7.456 0.496 RESID 13 (A): N 124.308 124.308 122.998 1.310 RESID 13 (A): C 178.420 178.420 179.255 -0.835 RESID 13 (A): CA 53.470 53.470 54.848 -1.378 RESID 13 (A): CB 18.373 18.373 18.084 0.289 RESID 13 (A): H 7.924 7.924 7.482 0.442 RESID 14 (A): N 119.998 119.998 120.872 -0.874 RESID 14 (A): C 178.420 178.420 179.689 -1.269 RESID 14 (A): CA 53.263 53.263 54.534 -1.271 RESID 14 (A): CB 18.373 18.373 18.568 -0.195 RESID 14 (A): H 7.965 7.965 7.576 0.389 RESID 15 (G): N 105.417 105.417 106.904 -1.487 RESID 15 (G): C 174.422 174.422 176.007 -1.585 RESID 15 (G): CA 45.605 45.605 46.464 -0.859 RESID 15 (G): H 8.020 8.020 7.781 0.239 RESID 16 (N): N 118.989 118.989 118.271 0.718 RESID 16 (N): C 175.598 175.598 175.838 -0.240 RESID 16 (N): CA 53.677 53.677 54.425 -0.748 RESID 16 (N): CB 38.621 38.621 38.349 0.272 RESID 16 (N): H 8.156 8.156 7.511 0.645 RESID 17 (H): N 119.081 119.081 121.530 -2.449 RESID 17 (H): C 176.068 176.068 174.647 1.421 RESID 17 (H): CA 56.781 56.781 57.408 -0.627 RESID 17 (H): CB 29.942 29.942 27.947 1.995 RESID 17 (H): H 8.322 8.322 7.457 0.865 RESID 18 (G): N 109.543 109.543 112.562 -3.019 RESID 18 (G): C 175.206 175.206 173.487 1.719 RESID 18 (G): CA 47.054 47.054 44.245 2.809 RESID 18 (G): H 8.607 8.607 7.876 0.731 RESID 19 (F): N 120.640 120.640 124.954 -4.314 RESID 19 (F): C 176.695 176.695 175.674 1.021 RESID 19 (F): CA 60.507 60.507 59.502 1.005 RESID 19 (F): CB 38.638 38.638 38.336 0.302 RESID 19 (F): H 8.716 8.716 8.549 0.167 RESID 20 (F): N 118.989 118.989 115.894 3.095 RESID 20 (F): C 176.617 176.617 176.933 -0.316 RESID 20 (F): CA 61.334 61.334 59.240 2.094 RESID 20 (F): CB 38.460 38.460 36.901 1.559 RESID 20 (F): H 8.143 8.143 7.106 1.037 RESID 21 (W): N 118.897 118.897 122.431 -3.534 RESID 21 (W): C 178.577 178.577 178.291 0.286 RESID 21 (W): CA 59.691 59.691 59.340 0.351 RESID 21 (W): CB 29.636 29.636 29.936 -0.301 RESID 21 (W): H 7.911 7.911 6.578 1.333 RESID 22 (G): N 105.692 105.692 106.967 -1.275 RESID 22 (G): C 174.657 174.657 175.423 -0.766 RESID 22 (G): CA 47.261 47.261 46.861 0.400 RESID 22 (G): H 8.306 8.306 7.705 0.601 RESID 23 (L): N 121.557 121.557 122.871 -1.314 RESID 23 (L): C 179.752 179.752 178.253 1.499 RESID 23 (L): CA 57.402 57.402 57.595 -0.193 RESID 23 (L): CB 40.579 40.579 42.069 -1.490 RESID 23 (L): H 7.993 7.993 7.754 0.239 RESID 24 (L): N 122.382 122.382 119.967 2.415 RESID 24 (L): C 178.185 178.185 178.390 -0.205 RESID 24 (L): CA 58.437 58.437 57.559 0.878 RESID 24 (L): CB 40.439 40.439 41.231 -0.792 RESID 24 (L): H 8.047 8.047 7.369 0.678 RESID 25 (V): N 118.255 118.255 118.419 -0.164 RESID 25 (V): C 177.636 177.636 177.365 0.271 RESID 25 (V): CA 67.129 67.129 66.151 0.978 RESID 25 (V): CB 30.813 30.813 31.587 -0.774 RESID 25 (V): H 8.102 8.102 6.938 1.164 RESID 26 (V): N 118.072 118.072 118.767 -0.695 RESID 26 (V): C 177.322 177.322 177.927 -0.605 RESID 26 (V): CA 66.686 66.686 66.729 -0.043 RESID 26 (V): CB 30.653 30.653 31.366 -0.713 RESID 26 (V): H 8.088 8.088 7.382 0.706 RESID 27 (T): N 116.788 116.788 114.761 2.027 RESID 27 (T): C 177.322 177.322 176.742 0.580 RESID 27 (T): CA 67.750 67.750 66.310 1.440 RESID 27 (T): H 8.047 8.047 7.817 0.230 RESID 28 (L): N 122.932 122.932 122.436 0.496 RESID 28 (L): C 178.499 178.499 178.102 0.397 RESID 28 (L): CA 58.230 58.230 57.710 0.520 RESID 28 (L): CB 40.794 40.794 41.436 -0.642 RESID 28 (L): H 8.429 8.429 7.946 0.483 RESID 29 (A): N 121.190 121.190 121.941 -0.751 RESID 29 (A): C 178.890 178.890 179.691 -0.801 RESID 29 (A): CA 55.333 55.333 54.934 0.399 RESID 29 (A): CB 17.727 17.727 18.175 -0.448 RESID 29 (A): H 8.607 8.607 7.669 0.938 RESID 30 (W): N 118.622 118.622 119.460 -0.838 RESID 30 (W): C 178.420 178.420 179.181 -0.761 RESID 30 (W): CA 60.300 60.300 60.770 -0.470 RESID 30 (W): CB 28.937 28.937 29.315 -0.378 RESID 30 (W): H 8.538 8.538 7.885 0.653 RESID 31 (H): N 117.888 117.888 119.870 -1.982 RESID 31 (H): C 177.949 177.949 177.220 0.729 RESID 31 (H): CA 59.886 59.886 59.495 0.391 RESID 31 (H): CB 30.015 30.015 29.996 0.019 RESID 31 (H): H 8.238 8.238 8.034 0.204 RESID 32 (V): N 116.788 116.788 114.257 2.531 RESID 32 (V): C 177.401 177.401 176.988 0.413 RESID 32 (V): CA 64.853 64.853 64.615 0.238 RESID 32 (V): CB 30.877 30.877 31.010 -0.133 RESID 32 (V): H 8.429 8.429 7.749 0.680 RESID 33 (K): N 120.548 120.548 121.197 -0.649 RESID 33 (K): C 177.636 177.636 178.563 -0.927 RESID 33 (K): CA 58.851 58.851 60.018 -1.167 RESID 33 (K): CB 31.134 31.134 31.915 -0.781 RESID 33 (K): H 8.047 8.047 7.560 0.487 RESID 34 (G): N 106.701 106.701 104.775 1.926 RESID 34 (G): C 174.814 174.814 176.587 -1.773 RESID 34 (G): CA 46.019 46.019 46.552 -0.533 RESID 34 (G): H 7.938 7.938 7.884 0.054 RESID 35 (R): N 118.164 118.164 121.770 -3.606 RESID 35 (R): C 176.460 176.460 178.298 -1.838 RESID 35 (R): CA 55.954 55.954 58.516 -2.562 RESID 35 (R): CB 29.799 29.799 29.919 -0.120 RESID 35 (R): H 7.624 7.624 7.486 0.138 RESID 36 (L): N 118.897 118.897 119.941 -1.044 RESID 36 (L): C 176.539 176.539 178.144 -1.605 RESID 36 (L): CA 55.540 55.540 58.163 -2.623 RESID 36 (L): CB 42.303 42.303 42.010 0.293 RESID 36 (L): H 7.720 7.720 8.061 -0.341 RESID 37 (V): N 118.530 118.530 117.825 0.705 RESID 37 (V): C 173.804 173.804 175.222 -1.418 RESID 37 (V): CA 59.472 59.472 67.800 -8.328 RESID 37 (V): CB 31.722 31.722 28.989 2.733 RESID 37 (V): H 7.911 7.911 7.422 0.489 RESID 38 (P): C 177.636 177.636 177.844 -0.208 RESID 38 (P): CA 63.611 63.611 64.977 -1.366 RESID 38 (P): CB 31.093 31.093 31.470 -0.377 RESID 39 (G): N 109.268 109.268 105.591 3.677 RESID 39 (G): C 174.422 174.422 176.056 -1.634 RESID 39 (G): CA 45.192 45.192 45.786 -0.594 RESID 39 (G): H 8.525 8.525 7.620 0.905 RESID 40 (A): N 123.391 123.391 124.544 -1.153 RESID 40 (A): C 178.028 178.028 178.283 -0.255 RESID 40 (A): CA 52.642 52.642 53.627 -0.985 RESID 40 (A): CB 18.804 18.804 19.325 -0.521 RESID 40 (A): H 7.965 7.965 7.691 0.274 RESID 41 (T): N 113.028 113.028 112.620 0.408 RESID 41 (T): C 175.363 175.363 173.735 1.628 RESID 41 (T): CA 62.162 62.162 62.034 0.128 RESID 41 (T): CB 69.467 69.467 68.883 0.584 RESID 41 (T): H 8.115 8.115 7.628 0.487 RESID 42 (Y): N 121.373 121.373 125.234 -3.861 RESID 42 (Y): C 176.303 176.303 174.202 2.101 RESID 42 (Y): CA 59.473 59.473 57.260 2.213 RESID 42 (Y): CB 37.992 37.992 38.013 -0.021 RESID 42 (Y): H 8.429 8.429 7.700 0.729 RESID 43 (L): N 119.906 119.906 120.663 -0.757 RESID 43 (L): C 177.405 177.405 175.862 1.543 RESID 43 (L): CA 55.540 55.540 53.826 1.714 RESID 43 (L): CB 41.455 41.455 44.008 -2.553 RESID 43 (L): H 7.899 7.899 8.372 -0.473 RESID 44 (S): N 115.779 115.779 115.531 0.248 RESID 44 (S): C 175.049 175.049 174.947 0.102 RESID 44 (S): CA 59.058 59.058 57.373 1.685 RESID 44 (S): CB 63.649 63.649 62.349 1.300 RESID 44 (S): H 7.979 7.979 8.311 -0.332 RESID 45 (L): N 122.199 122.199 126.470 -4.271 RESID 45 (L): C 177.322 177.322 178.319 -0.997 RESID 45 (L): CA 55.747 55.747 56.030 -0.283 RESID 45 (L): CB 41.441 41.441 42.305 -0.864 RESID 45 (L): H 8.211 8.211 8.627 -0.416 RESID 46 (G): N 105.325 105.325 106.109 -0.784 RESID 46 (G): C 174.422 174.422 174.928 -0.506 RESID 46 (G): CA 45.812 45.812 45.452 0.360 RESID 46 (G): H 8.129 8.129 8.391 -0.262 RESID 47 (V): N 117.063 117.063 115.006 2.057 RESID 47 (V): C 177.087 177.087 176.514 0.573 RESID 47 (V): CA 62.783 62.783 61.975 0.808 RESID 47 (V): CB 31.524 31.524 32.949 -1.425 RESID 47 (V): H 7.897 7.897 7.708 0.189 RESID 48 (W): N 121.465 121.465 124.931 -3.466 RESID 48 (W): C 175.284 175.284 175.210 0.074 RESID 48 (W): CA 60.921 60.921 61.210 -0.289 RESID 48 (W): CB 27.644 27.644 27.841 -0.197 RESID 48 (W): H 7.938 7.938 8.614 -0.676 RESID 49 (P): C 177.610 177.610 178.182 -0.572 RESID 49 (P): CA 65.888 65.888 64.727 1.161 RESID 49 (P): CB 30.599 30.599 31.197 -0.598 RESID 50 (L): N 115.596 115.596 118.552 -2.956 RESID 50 (L): C 179.125 179.125 179.365 -0.240 RESID 50 (L): CA 57.195 57.195 57.606 -0.411 RESID 50 (L): CB 40.579 40.579 41.545 -0.966 RESID 50 (L): H 7.215 7.215 7.786 -0.571 RESID 51 (L): N 119.906 119.906 119.471 0.435 RESID 51 (L): C 178.812 178.812 178.538 0.274 RESID 51 (L): CA 57.402 57.402 58.264 -0.862 RESID 51 (L): CB 41.027 41.027 41.768 -0.741 RESID 51 (L): H 7.856 7.856 7.400 0.456 RESID 52 (L): N 117.980 117.980 118.010 -0.030 RESID 52 (L): C 178.655 178.655 179.296 -0.641 RESID 52 (L): CA 57.753 57.753 57.616 0.137 RESID 52 (L): CB 40.974 40.974 40.487 0.487 RESID 52 (L): H 7.965 7.965 7.242 0.723 RESID 53 (V): N 117.063 117.063 115.650 1.413 RESID 53 (V): C 177.636 177.636 177.837 -0.201 RESID 53 (V): CA 66.302 66.302 65.629 0.673 RESID 53 (V): CB 30.877 30.877 30.571 0.306 RESID 53 (V): H 7.774 7.774 7.564 0.210 RESID 54 (R): N 118.439 118.439 120.304 -1.865 RESID 54 (R): C 178.263 178.263 177.813 0.450 RESID 54 (R): CA 58.230 58.230 59.535 -1.304 RESID 54 (R): CB 29.368 29.368 29.996 -0.628 RESID 54 (R): H 7.665 7.665 7.479 0.186 RESID 55 (L): N 117.888 117.888 117.225 0.663 RESID 55 (L): C 177.649 177.649 178.975 -1.326 RESID 55 (L): CA 56.521 56.521 57.083 -0.562 RESID 55 (L): CB 42.097 42.097 42.069 0.028 RESID 55 (L): H 7.789 7.789 7.445 0.344 RESID 56 (L): N 116.146 116.146 118.041 -1.895 RESID 56 (L): C 176.930 176.930 178.865 -1.935 RESID 56 (L): CA 55.333 55.333 56.885 -1.552 RESID 56 (L): CB 41.990 41.990 41.703 0.287 RESID 56 (L): H 7.693 7.693 7.306 0.387 RESID 57 (R): N 118.897 118.897 119.691 -0.794 RESID 57 (R): C 173.795 173.795 176.326 -2.531 RESID 57 (R): CA 54.919 54.919 60.663 -5.745 RESID 57 (R): CB 29.153 29.153 28.666 0.487 RESID 57 (R): H 7.856 7.856 8.337 -0.481 RESID 58 (P): C 177.009 177.009 177.615 -0.606 RESID 58 (P): CA 63.611 63.611 64.390 -0.779 RESID 58 (P): CB 31.027 31.027 31.636 -0.609 RESID 59 (H): N 119.264 119.264 115.029 4.235 RESID 59 (H): C 175.520 175.520 174.998 0.522 RESID 59 (H): CA 56.574 56.574 57.615 -1.041 RESID 59 (H): CB 30.446 30.446 29.013 1.433 RESID 59 (H): H 8.375 8.375 7.927 0.448 RESID 60 (R): N 122.382 122.382 120.462 1.920 RESID 60 (R): C 175.598 175.598 174.973 0.625 RESID 60 (R): CA 55.751 55.751 56.454 -0.703 RESID 60 (R): CB 30.064 30.064 30.066 -0.002 RESID 60 (R): H 7.980 7.980 8.257 -0.277 RESID 61 (A): N 125.041 125.041 127.755 -2.714 RESID 61 (A): C 177.401 177.401 177.773 -0.372 RESID 61 (A): CA 52.228 52.228 52.686 -0.458 RESID 61 (A): CB 18.804 18.804 18.816 -0.012 RESID 61 (A): H 8.320 8.320 8.691 -0.371 RESID 62 (L): N 121.281 121.281 118.337 2.944 RESID 62 (L): C 175.911 175.911 176.931 -1.020 RESID 62 (L): CA 54.919 54.919 54.307 0.612 RESID 62 (L): CB 41.657 41.657 40.917 0.740 RESID 62 (L): H 8.115 8.115 7.855 0.260 N HA C CA CB H RESID 3 (K): -1.132 ----- -1.134 -0.620 -0.265 0.107 RESID 4 (N): -0.328 ----- -1.414 -1.037 0.785 -0.383 RESID 5 (V): 0.159 ----- -1.010 -1.817 0.116 -0.096 RESID 6 (I): 3.747 ----- -1.092 -1.200 -0.265 0.825 RESID 7 (V): 0.793 ----- -0.828 -1.833 0.217 -0.223 RESID 8 (L): 1.310 ----- -0.070 -1.935 -0.317 0.263 RESID 9 (N): 0.992 ----- -0.493 -1.142 0.603 0.559 RESID 10 (A): 2.158 ----- -1.169 -0.437 -0.183 0.762 RESID 11 (A): 0.155 ----- -0.288 -0.811 -0.042 0.382 RESID 12 (S): -1.246 ----- -0.555 -1.129 0.401 0.496 RESID 13 (A): 1.310 ----- -0.835 -1.378 0.289 0.442 RESID 14 (A): -0.874 ----- -1.269 -1.271 -0.195 0.389 RESID 15 (G): -1.487 ----- -1.585 -0.859 ----- 0.239 RESID 16 (N): 0.718 ----- -0.240 -0.748 0.272 0.645 RESID 17 (H): -2.449 ----- 1.421 -0.627 1.995 0.865 RESID 18 (G): -3.019 ----- 1.719 2.809 ----- 0.731 RESID 19 (F): -4.314 ----- 1.021 1.005 0.302 0.167 RESID 20 (F): 3.095 ----- -0.316 2.094 1.559 1.037 RESID 21 (W): -3.534 ----- 0.286 0.351 -0.301 1.333 RESID 22 (G): -1.275 ----- -0.766 0.400 ----- 0.601 RESID 23 (L): -1.314 ----- 1.499 -0.193 -1.490 0.239 RESID 24 (L): 2.415 ----- -0.205 0.878 -0.792 0.678 RESID 25 (V): -0.164 ----- 0.271 0.978 -0.774 1.164 RESID 26 (V): -0.695 ----- -0.605 -0.043 -0.713 0.706 RESID 27 (T): 2.027 ----- 0.580 1.440 ----- 0.230 RESID 28 (L): 0.496 ----- 0.397 0.520 -0.642 0.483 RESID 29 (A): -0.751 ----- -0.801 0.399 -0.448 0.938 RESID 30 (W): -0.838 ----- -0.761 -0.470 -0.378 0.653 RESID 31 (H): -1.982 ----- 0.729 0.391 0.019 0.204 RESID 32 (V): 2.531 ----- 0.413 0.238 -0.133 0.680 RESID 33 (K): -0.649 ----- -0.927 -1.167 -0.781 0.487 RESID 34 (G): 1.926 ----- -1.773 -0.533 ----- 0.054 RESID 35 (R): -3.606 ----- -1.838 -2.562 -0.120 0.138 RESID 36 (L): -1.044 ----- -1.605 -2.623 0.293 -0.341 RESID 37 (V): 0.705 ----- -1.418 -8.328 2.733 0.489 RESID 38 (P): ----- ----- -0.208 -1.366 -0.377 ----- RESID 39 (G): 3.677 ----- -1.634 -0.594 ----- 0.905 RESID 40 (A): -1.153 ----- -0.255 -0.985 -0.521 0.274 RESID 41 (T): 0.408 ----- 1.628 0.128 0.584 0.487 RESID 42 (Y): -3.861 ----- 2.101 2.213 -0.021 0.729 RESID 43 (L): -0.757 ----- 1.543 1.714 -2.553 -0.473 RESID 44 (S): 0.248 ----- 0.102 1.685 1.300 -0.332 RESID 45 (L): -4.271 ----- -0.997 -0.283 -0.864 -0.416 RESID 46 (G): -0.784 ----- -0.506 0.360 ----- -0.262 RESID 47 (V): 2.057 ----- 0.573 0.808 -1.425 0.189 RESID 48 (W): -3.466 ----- 0.074 -0.289 -0.197 -0.676 RESID 49 (P): ----- ----- -0.572 1.161 -0.598 ----- RESID 50 (L): -2.956 ----- -0.240 -0.411 -0.966 -0.571 RESID 51 (L): 0.435 ----- 0.274 -0.862 -0.741 0.456 RESID 52 (L): -0.030 ----- -0.641 0.137 0.487 0.723 RESID 53 (V): 1.413 ----- -0.201 0.673 0.306 0.210 RESID 54 (R): -1.865 ----- 0.450 -1.304 -0.628 0.186 RESID 55 (L): 0.663 ----- -1.326 -0.562 0.028 0.344 RESID 56 (L): -1.895 ----- -1.935 -1.552 0.287 0.387 RESID 57 (R): -0.794 ----- -2.531 -5.745 0.487 -0.481 RESID 58 (P): ----- ----- -0.606 -0.779 -0.609 ----- RESID 59 (H): 4.235 ----- 0.522 -1.041 1.433 0.448 RESID 60 (R): 1.920 ----- 0.625 -0.703 -0.002 -0.277 RESID 61 (A): -2.714 ----- -0.372 -0.458 -0.012 -0.371 RESID 62 (L): 2.944 ----- -1.020 0.612 0.740 0.260 DATA CS_STAT_INFO N RMS: 2.106 ppm Count: 57 Average Difference: 0.223 +/- 2.113 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.041 ppm Count: 61 Average Difference: 0.328 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.735 ppm Count: 61 Average Difference: 0.452 +/- 1.689 ppm DATA CS_STAT_INFO CB RMS: 0.850 ppm Count: 54 Average Difference: 0.048 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 57 Average Difference: -0.310 +/- 0.464 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 178.767 -0.512 RESID 2 (A): CA 53.263 53.263 53.634 -0.371 RESID 2 (A): CB 18.411 18.411 19.264 -0.853 RESID 3 (K): N 119.081 119.081 119.206 -0.125 RESID 3 (K): C 176.752 176.752 175.302 1.450 RESID 3 (K): CA 57.816 57.816 55.982 1.834 RESID 3 (K): CB 31.751 31.751 30.994 0.757 RESID 3 (K): H 8.607 8.607 8.281 0.326 RESID 4 (N): N 118.255 118.255 120.470 -2.215 RESID 4 (N): C 176.029 176.029 174.208 1.821 RESID 4 (N): CA 54.712 54.712 53.650 1.062 RESID 4 (N): CB 38.244 38.244 39.641 -1.397 RESID 4 (N): H 8.185 8.185 8.319 -0.134 RESID 5 (V): N 119.998 119.998 116.538 3.460 RESID 5 (V): C 177.259 177.259 176.542 0.717 RESID 5 (V): CA 64.232 64.232 63.737 0.495 RESID 5 (V): CB 31.524 31.524 32.293 -0.769 RESID 5 (V): H 7.857 7.857 7.632 0.225 RESID 6 (I): N 122.474 122.474 122.104 0.370 RESID 6 (I): C 177.009 177.009 177.515 -0.506 RESID 6 (I): CA 63.400 63.400 65.184 -1.784 RESID 6 (I): CB 37.177 37.177 37.486 -0.309 RESID 6 (I): H 8.062 8.062 8.299 -0.237 RESID 7 (V): N 120.915 120.915 117.907 3.008 RESID 7 (V): C 177.009 177.009 177.616 -0.607 RESID 7 (V): CA 65.017 65.017 65.559 -0.542 RESID 7 (V): CB 31.309 31.309 30.782 0.527 RESID 7 (V): H 7.993 7.993 7.816 0.177 RESID 8 (L): N 121.098 121.098 120.281 0.817 RESID 8 (L): C 178.655 178.655 179.081 -0.426 RESID 8 (L): CA 56.781 56.781 58.229 -1.448 RESID 8 (L): CB 41.010 41.010 41.111 -0.101 RESID 8 (L): H 8.061 8.061 7.316 0.745 RESID 9 (N): N 118.347 118.347 117.669 0.678 RESID 9 (N): C 176.695 176.695 177.276 -0.581 RESID 9 (N): CA 54.919 54.919 56.089 -1.170 RESID 9 (N): CB 38.674 38.674 38.343 0.331 RESID 9 (N): H 8.102 8.102 7.643 0.459 RESID 10 (A): N 124.124 124.124 121.966 2.158 RESID 10 (A): C 178.263 178.263 179.351 -1.088 RESID 10 (A): CA 54.505 54.505 54.916 -0.411 RESID 10 (A): CB 17.942 17.942 18.072 -0.130 RESID 10 (A): H 8.388 8.388 7.707 0.681 RESID 11 (A): N 119.814 119.814 120.077 -0.263 RESID 11 (A): C 179.204 179.204 179.502 -0.298 RESID 11 (A): CA 54.298 54.298 55.143 -0.845 RESID 11 (A): CB 17.942 17.942 17.799 0.143 RESID 11 (A): H 8.279 8.279 7.803 0.476 RESID 12 (S): N 113.303 113.303 114.626 -1.323 RESID 12 (S): C 175.873 175.873 176.518 -0.645 RESID 12 (S): CA 60.140 60.140 61.225 -1.085 RESID 12 (S): CB 63.221 63.221 62.721 0.500 RESID 12 (S): H 7.952 7.952 7.471 0.481 RESID 13 (A): N 124.308 124.308 123.448 0.860 RESID 13 (A): C 178.420 178.420 178.807 -0.387 RESID 13 (A): CA 53.470 53.470 54.802 -1.332 RESID 13 (A): CB 18.373 18.373 18.201 0.172 RESID 13 (A): H 7.924 7.924 7.482 0.442 RESID 14 (A): N 119.998 119.998 121.151 -1.153 RESID 14 (A): C 178.420 178.420 179.642 -1.222 RESID 14 (A): CA 53.263 53.263 54.116 -0.853 RESID 14 (A): CB 18.373 18.373 18.530 -0.158 RESID 14 (A): H 7.965 7.965 7.560 0.405 RESID 15 (G): N 105.417 105.417 107.185 -1.768 RESID 15 (G): C 174.422 174.422 175.798 -1.376 RESID 15 (G): CA 45.605 45.605 46.188 -0.583 RESID 15 (G): H 8.020 8.020 7.673 0.347 RESID 16 (N): N 118.989 118.989 119.597 -0.608 RESID 16 (N): C 175.598 175.598 175.961 -0.363 RESID 16 (N): CA 53.677 53.677 54.326 -0.649 RESID 16 (N): CB 38.621 38.621 38.954 -0.333 RESID 16 (N): H 8.156 8.156 7.442 0.714 RESID 17 (H): N 119.081 119.081 120.073 -0.992 RESID 17 (H): C 176.068 176.068 174.657 1.411 RESID 17 (H): CA 56.781 56.781 56.913 -0.132 RESID 17 (H): CB 29.942 29.942 29.569 0.373 RESID 17 (H): H 8.322 8.322 7.866 0.456 RESID 18 (G): N 109.543 109.543 110.854 -1.311 RESID 18 (G): C 175.206 175.206 173.621 1.585 RESID 18 (G): CA 47.054 47.054 44.822 2.232 RESID 18 (G): H 8.607 8.607 8.001 0.606 RESID 19 (F): N 120.640 120.640 121.744 -1.104 RESID 19 (F): C 176.695 176.695 176.514 0.181 RESID 19 (F): CA 60.507 60.507 59.724 0.783 RESID 19 (F): CB 38.638 38.638 39.096 -0.458 RESID 19 (F): H 8.716 8.716 8.606 0.110 RESID 20 (F): N 118.989 118.989 118.539 0.450 RESID 20 (F): C 176.617 176.617 178.088 -1.471 RESID 20 (F): CA 61.334 61.334 61.109 0.225 RESID 20 (F): CB 38.460 38.460 37.951 0.509 RESID 20 (F): H 8.143 8.143 7.549 0.594 RESID 21 (W): N 118.897 118.897 120.125 -1.228 RESID 21 (W): C 178.577 178.577 178.084 0.493 RESID 21 (W): CA 59.691 59.691 59.803 -0.112 RESID 21 (W): CB 29.636 29.636 29.532 0.104 RESID 21 (W): H 7.911 7.911 8.320 -0.409 RESID 22 (G): N 105.692 105.692 105.836 -0.144 RESID 22 (G): C 174.657 174.657 175.805 -1.148 RESID 22 (G): CA 47.261 47.261 47.147 0.114 RESID 22 (G): H 8.306 8.306 7.558 0.748 RESID 23 (L): N 121.557 121.557 121.721 -0.164 RESID 23 (L): C 179.752 179.752 178.573 1.179 RESID 23 (L): CA 57.402 57.402 57.324 0.078 RESID 23 (L): CB 40.579 40.579 41.648 -1.069 RESID 23 (L): H 7.993 7.993 7.176 0.817 RESID 24 (L): N 122.382 122.382 119.321 3.061 RESID 24 (L): C 178.185 178.185 177.988 0.197 RESID 24 (L): CA 58.437 58.437 58.125 0.312 RESID 24 (L): CB 40.439 40.439 40.960 -0.521 RESID 24 (L): H 8.047 8.047 7.235 0.812 RESID 25 (V): N 118.255 118.255 115.330 2.925 RESID 25 (V): C 177.636 177.636 177.850 -0.214 RESID 25 (V): CA 67.129 67.129 65.438 1.691 RESID 25 (V): CB 30.813 30.813 30.810 0.003 RESID 25 (V): H 8.102 8.102 7.131 0.971 RESID 26 (V): N 118.072 118.072 120.230 -2.158 RESID 26 (V): C 177.322 177.322 178.484 -1.162 RESID 26 (V): CA 66.686 66.686 66.267 0.419 RESID 26 (V): CB 30.653 30.653 30.332 0.321 RESID 26 (V): H 8.088 8.088 7.318 0.770 RESID 27 (T): N 116.788 116.788 117.220 -0.432 RESID 27 (T): C 177.322 177.322 177.052 0.270 RESID 27 (T): CA 67.750 67.750 67.007 0.743 RESID 27 (T): H 8.047 8.047 8.004 0.043 RESID 28 (L): N 122.932 122.932 121.772 1.160 RESID 28 (L): C 178.499 178.499 178.921 -0.422 RESID 28 (L): CA 58.230 58.230 58.319 -0.089 RESID 28 (L): CB 40.794 40.794 41.431 -0.638 RESID 28 (L): H 8.429 8.429 8.110 0.319 RESID 29 (A): N 121.190 121.190 121.663 -0.473 RESID 29 (A): C 178.890 178.890 179.938 -1.048 RESID 29 (A): CA 55.333 55.333 54.740 0.593 RESID 29 (A): CB 17.727 17.727 18.250 -0.523 RESID 29 (A): H 8.607 8.607 7.627 0.980 RESID 30 (W): N 118.622 118.622 119.113 -0.491 RESID 30 (W): C 178.420 178.420 178.797 -0.377 RESID 30 (W): CA 60.300 60.300 60.337 -0.037 RESID 30 (W): CB 28.937 28.937 29.405 -0.468 RESID 30 (W): H 8.538 8.538 7.878 0.660 RESID 31 (H): N 117.888 117.888 119.604 -1.716 RESID 31 (H): C 177.949 177.949 177.745 0.204 RESID 31 (H): CA 59.886 59.886 59.970 -0.084 RESID 31 (H): CB 30.015 30.015 30.215 -0.200 RESID 31 (H): H 8.238 8.238 7.808 0.430 RESID 32 (V): N 116.788 116.788 119.112 -2.324 RESID 32 (V): C 177.401 177.401 176.519 0.882 RESID 32 (V): CA 64.853 64.853 65.018 -0.165 RESID 32 (V): CB 30.877 30.877 31.789 -0.912 RESID 32 (V): H 8.429 8.429 7.780 0.649 RESID 33 (K): N 120.548 120.548 119.678 0.870 RESID 33 (K): C 177.636 177.636 178.653 -1.017 RESID 33 (K): CA 58.851 58.851 60.091 -1.240 RESID 33 (K): CB 31.134 31.134 31.693 -0.559 RESID 33 (K): H 8.047 8.047 7.541 0.506 RESID 34 (G): N 106.701 106.701 105.198 1.503 RESID 34 (G): C 174.814 174.814 176.067 -1.253 RESID 34 (G): CA 46.019 46.019 46.627 -0.608 RESID 34 (G): H 7.938 7.938 7.755 0.183 RESID 35 (R): N 118.164 118.164 121.164 -3.000 RESID 35 (R): C 176.460 176.460 178.246 -1.786 RESID 35 (R): CA 55.954 55.954 58.179 -2.225 RESID 35 (R): CB 29.799 29.799 29.881 -0.082 RESID 35 (R): H 7.624 7.624 7.190 0.434 RESID 36 (L): N 118.897 118.897 119.917 -1.020 RESID 36 (L): C 176.539 176.539 178.173 -1.634 RESID 36 (L): CA 55.540 55.540 58.312 -2.772 RESID 36 (L): CB 42.303 42.303 41.984 0.319 RESID 36 (L): H 7.720 7.720 8.266 -0.546 RESID 37 (V): N 118.530 118.530 117.817 0.713 RESID 37 (V): C 173.804 173.804 175.404 -1.600 RESID 37 (V): CA 59.472 59.472 68.122 -8.650 RESID 37 (V): CB 31.722 31.722 28.893 2.829 RESID 37 (V): H 7.911 7.911 7.583 0.328 RESID 38 (P): C 177.636 177.636 177.963 -0.327 RESID 38 (P): CA 63.611 63.611 65.163 -1.552 RESID 38 (P): CB 31.093 31.093 31.488 -0.395 RESID 39 (G): N 109.268 109.268 105.692 3.576 RESID 39 (G): C 174.422 174.422 175.152 -0.730 RESID 39 (G): CA 45.192 45.192 46.212 -1.020 RESID 39 (G): H 8.525 8.525 7.637 0.888 RESID 40 (A): N 123.391 123.391 123.476 -0.085 RESID 40 (A): C 178.028 178.028 178.195 -0.167 RESID 40 (A): CA 52.642 52.642 53.738 -1.096 RESID 40 (A): CB 18.804 18.804 19.179 -0.375 RESID 40 (A): H 7.965 7.965 7.580 0.385 RESID 41 (T): N 113.028 113.028 113.276 -0.248 RESID 41 (T): C 175.363 175.363 173.788 1.575 RESID 41 (T): CA 62.162 62.162 62.176 -0.014 RESID 41 (T): CB 69.467 69.467 68.700 0.767 RESID 41 (T): H 8.115 8.115 7.708 0.407 RESID 42 (Y): N 121.373 121.373 125.292 -3.919 RESID 42 (Y): C 176.303 176.303 173.671 2.632 RESID 42 (Y): CA 59.473 59.473 57.138 2.335 RESID 42 (Y): CB 37.992 37.992 38.257 -0.265 RESID 42 (Y): H 8.429 8.429 7.652 0.777 RESID 43 (L): N 119.906 119.906 119.743 0.163 RESID 43 (L): C 177.405 177.405 176.147 1.258 RESID 43 (L): CA 55.540 55.540 53.432 2.108 RESID 43 (L): CB 41.455 41.455 44.381 -2.926 RESID 43 (L): H 7.899 7.899 8.101 -0.202 RESID 44 (S): N 115.779 115.779 116.561 -0.782 RESID 44 (S): C 175.049 175.049 174.440 0.609 RESID 44 (S): CA 59.058 59.058 57.555 1.503 RESID 44 (S): CB 63.649 63.649 62.072 1.577 RESID 44 (S): H 7.979 7.979 8.328 -0.349 RESID 45 (L): N 122.199 122.199 125.340 -3.141 RESID 45 (L): C 177.322 177.322 178.285 -0.963 RESID 45 (L): CA 55.747 55.747 55.947 -0.200 RESID 45 (L): CB 41.441 41.441 42.154 -0.713 RESID 45 (L): H 8.211 8.211 8.585 -0.374 RESID 46 (G): N 105.325 105.325 106.357 -1.032 RESID 46 (G): C 174.422 174.422 174.753 -0.331 RESID 46 (G): CA 45.812 45.812 45.412 0.400 RESID 46 (G): H 8.129 8.129 8.383 -0.254 RESID 47 (V): N 117.063 117.063 119.606 -2.543 RESID 47 (V): C 177.087 177.087 176.411 0.676 RESID 47 (V): CA 62.783 62.783 62.058 0.725 RESID 47 (V): CB 31.524 31.524 33.071 -1.547 RESID 47 (V): H 7.897 7.897 7.750 0.147 RESID 48 (W): N 121.465 121.465 123.855 -2.390 RESID 48 (W): C 175.284 175.284 175.182 0.102 RESID 48 (W): CA 60.921 60.921 61.211 -0.290 RESID 48 (W): CB 27.644 27.644 27.958 -0.314 RESID 48 (W): H 7.938 7.938 8.504 -0.566 RESID 49 (P): C 177.610 177.610 178.244 -0.634 RESID 49 (P): CA 65.888 65.888 64.793 1.095 RESID 49 (P): CB 30.599 30.599 31.171 -0.572 RESID 50 (L): N 115.596 115.596 119.027 -3.431 RESID 50 (L): C 179.125 179.125 179.156 -0.031 RESID 50 (L): CA 57.195 57.195 57.590 -0.396 RESID 50 (L): CB 40.579 40.579 41.551 -0.972 RESID 50 (L): H 7.215 7.215 7.839 -0.624 RESID 51 (L): N 119.906 119.906 118.510 1.396 RESID 51 (L): C 178.812 178.812 179.099 -0.287 RESID 51 (L): CA 57.402 57.402 57.997 -0.595 RESID 51 (L): CB 41.027 41.027 40.613 0.414 RESID 51 (L): H 7.856 7.856 7.365 0.491 RESID 52 (L): N 117.980 117.980 117.646 0.334 RESID 52 (L): C 178.655 178.655 179.393 -0.738 RESID 52 (L): CA 57.753 57.753 57.402 0.351 RESID 52 (L): CB 40.974 40.974 41.040 -0.066 RESID 52 (L): H 7.965 7.965 7.355 0.610 RESID 53 (V): N 117.063 117.063 117.501 -0.438 RESID 53 (V): C 177.636 177.636 177.544 0.092 RESID 53 (V): CA 66.302 66.302 65.211 1.091 RESID 53 (V): CB 30.877 30.877 30.961 -0.084 RESID 53 (V): H 7.774 7.774 7.576 0.198 RESID 54 (R): N 118.439 118.439 120.185 -1.746 RESID 54 (R): C 178.263 178.263 177.728 0.535 RESID 54 (R): CA 58.230 58.230 59.567 -1.337 RESID 54 (R): CB 29.368 29.368 30.034 -0.666 RESID 54 (R): H 7.665 7.665 8.101 -0.435 RESID 55 (L): N 117.888 117.888 117.237 0.651 RESID 55 (L): C 177.649 177.649 178.923 -1.274 RESID 55 (L): CA 56.521 56.521 57.008 -0.486 RESID 55 (L): CB 42.097 42.097 42.087 0.010 RESID 55 (L): H 7.789 7.789 7.464 0.325 RESID 56 (L): N 116.146 116.146 118.735 -2.589 RESID 56 (L): C 176.930 176.930 178.229 -1.299 RESID 56 (L): CA 55.333 55.333 57.110 -1.777 RESID 56 (L): CB 41.990 41.990 42.053 -0.063 RESID 56 (L): H 7.693 7.693 7.377 0.316 RESID 57 (R): N 118.897 118.897 119.521 -0.624 RESID 57 (R): C 173.795 173.795 176.160 -2.365 RESID 57 (R): CA 54.919 54.919 60.518 -5.599 RESID 57 (R): CB 29.153 29.153 28.602 0.551 RESID 57 (R): H 7.856 7.856 8.412 -0.556 RESID 58 (P): C 177.009 177.009 177.609 -0.600 RESID 58 (P): CA 63.611 63.611 64.404 -0.793 RESID 58 (P): CB 31.027 31.027 31.651 -0.624 RESID 59 (H): N 119.264 119.264 114.847 4.417 RESID 59 (H): C 175.520 175.520 175.119 0.401 RESID 59 (H): CA 56.574 56.574 58.154 -1.580 RESID 59 (H): CB 30.446 30.446 28.815 1.631 RESID 59 (H): H 8.375 8.375 7.926 0.449 RESID 60 (R): N 122.382 122.382 121.412 0.970 RESID 60 (R): C 175.598 175.598 174.278 1.320 RESID 60 (R): CA 55.751 55.751 56.139 -0.388 RESID 60 (R): CB 30.064 30.064 29.891 0.173 RESID 60 (R): H 7.980 7.980 8.229 -0.249 RESID 61 (A): N 125.041 125.041 126.169 -1.128 RESID 61 (A): C 177.401 177.401 177.976 -0.575 RESID 61 (A): CA 52.228 52.228 51.792 0.436 RESID 61 (A): CB 18.804 18.804 19.707 -0.903 RESID 61 (A): H 8.320 8.320 8.474 -0.154 RESID 62 (L): N 121.281 121.281 116.678 4.603 RESID 62 (L): C 175.911 175.911 175.857 0.054 RESID 62 (L): CA 54.919 54.919 54.729 0.190 RESID 62 (L): CB 41.657 41.657 41.353 0.304 RESID 62 (L): H 8.115 8.115 8.719 -0.604 N HA C CA CB H RESID 3 (K): -0.125 ----- 1.450 1.834 0.757 0.326 RESID 4 (N): -2.215 ----- 1.821 1.062 -1.397 -0.134 RESID 5 (V): 3.460 ----- 0.717 0.495 -0.769 0.225 RESID 6 (I): 0.370 ----- -0.506 -1.784 -0.309 -0.237 RESID 7 (V): 3.008 ----- -0.607 -0.542 0.527 0.177 RESID 8 (L): 0.817 ----- -0.426 -1.448 -0.101 0.745 RESID 9 (N): 0.678 ----- -0.581 -1.170 0.331 0.459 RESID 10 (A): 2.158 ----- -1.088 -0.411 -0.130 0.681 RESID 11 (A): -0.263 ----- -0.298 -0.845 0.143 0.476 RESID 12 (S): -1.323 ----- -0.645 -1.085 0.500 0.481 RESID 13 (A): 0.860 ----- -0.387 -1.332 0.172 0.442 RESID 14 (A): -1.153 ----- -1.222 -0.853 -0.158 0.405 RESID 15 (G): -1.768 ----- -1.376 -0.583 ----- 0.347 RESID 16 (N): -0.608 ----- -0.363 -0.649 -0.333 0.714 RESID 17 (H): -0.992 ----- 1.411 -0.132 0.373 0.456 RESID 18 (G): -1.311 ----- 1.585 2.232 ----- 0.606 RESID 19 (F): -1.104 ----- 0.181 0.783 -0.458 0.110 RESID 20 (F): 0.450 ----- -1.471 0.225 0.509 0.594 RESID 21 (W): -1.228 ----- 0.493 -0.112 0.104 -0.409 RESID 22 (G): -0.144 ----- -1.148 0.114 ----- 0.748 RESID 23 (L): -0.164 ----- 1.179 0.078 -1.069 0.817 RESID 24 (L): 3.061 ----- 0.197 0.312 -0.521 0.812 RESID 25 (V): 2.925 ----- -0.214 1.691 0.003 0.971 RESID 26 (V): -2.158 ----- -1.162 0.419 0.321 0.770 RESID 27 (T): -0.432 ----- 0.270 0.743 ----- 0.043 RESID 28 (L): 1.160 ----- -0.422 -0.089 -0.638 0.319 RESID 29 (A): -0.473 ----- -1.048 0.593 -0.523 0.980 RESID 30 (W): -0.491 ----- -0.377 -0.037 -0.468 0.660 RESID 31 (H): -1.716 ----- 0.204 -0.084 -0.200 0.430 RESID 32 (V): -2.324 ----- 0.882 -0.165 -0.912 0.649 RESID 33 (K): 0.870 ----- -1.017 -1.240 -0.559 0.506 RESID 34 (G): 1.503 ----- -1.253 -0.608 ----- 0.183 RESID 35 (R): -3.000 ----- -1.786 -2.225 -0.082 0.434 RESID 36 (L): -1.020 ----- -1.634 -2.772 0.319 -0.546 RESID 37 (V): 0.713 ----- -1.600 -8.650 2.829 0.328 RESID 38 (P): ----- ----- -0.327 -1.552 -0.395 ----- RESID 39 (G): 3.576 ----- -0.730 -1.020 ----- 0.888 RESID 40 (A): -0.085 ----- -0.167 -1.096 -0.375 0.385 RESID 41 (T): -0.248 ----- 1.575 -0.014 0.767 0.407 RESID 42 (Y): -3.919 ----- 2.632 2.335 -0.265 0.777 RESID 43 (L): 0.163 ----- 1.258 2.108 -2.926 -0.202 RESID 44 (S): -0.782 ----- 0.609 1.503 1.577 -0.349 RESID 45 (L): -3.141 ----- -0.963 -0.200 -0.713 -0.374 RESID 46 (G): -1.032 ----- -0.331 0.400 ----- -0.254 RESID 47 (V): -2.543 ----- 0.676 0.725 -1.547 0.147 RESID 48 (W): -2.390 ----- 0.102 -0.290 -0.314 -0.566 RESID 49 (P): ----- ----- -0.634 1.095 -0.572 ----- RESID 50 (L): -3.431 ----- -0.031 -0.396 -0.972 -0.624 RESID 51 (L): 1.396 ----- -0.287 -0.595 0.414 0.491 RESID 52 (L): 0.334 ----- -0.738 0.351 -0.066 0.610 RESID 53 (V): -0.438 ----- 0.092 1.091 -0.084 0.198 RESID 54 (R): -1.746 ----- 0.535 -1.337 -0.666 -0.435 RESID 55 (L): 0.651 ----- -1.274 -0.486 0.010 0.325 RESID 56 (L): -2.589 ----- -1.299 -1.777 -0.063 0.316 RESID 57 (R): -0.624 ----- -2.365 -5.599 0.551 -0.556 RESID 58 (P): ----- ----- -0.600 -0.793 -0.624 ----- RESID 59 (H): 4.417 ----- 0.401 -1.580 1.631 0.449 RESID 60 (R): 0.970 ----- 1.320 -0.388 0.173 -0.249 RESID 61 (A): -1.128 ----- -0.575 0.436 -0.903 -0.154 RESID 62 (L): 4.603 ----- 0.054 0.190 0.304 -0.604 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 57 Average Difference: 0.175 +/- 1.933 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 61 Average Difference: 0.194 +/- 1.010 ppm DATA CS_STAT_INFO CA RMS: 1.703 ppm Count: 61 Average Difference: 0.385 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 0.842 ppm Count: 54 Average Difference: 0.142 +/- 0.838 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 57 Average Difference: -0.267 +/- 0.448 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 176.987 1.268 RESID 2 (A): CA 53.263 53.263 52.350 0.913 RESID 2 (A): CB 18.411 18.411 19.347 -0.936 RESID 3 (K): N 119.081 119.081 119.987 -0.906 RESID 3 (K): C 176.752 176.752 175.758 0.994 RESID 3 (K): CA 57.816 57.816 58.230 -0.414 RESID 3 (K): CB 31.751 31.751 30.859 0.892 RESID 3 (K): H 8.607 8.607 8.931 -0.324 RESID 4 (N): N 118.255 118.255 114.263 3.992 RESID 4 (N): C 176.029 176.029 176.501 -0.472 RESID 4 (N): CA 54.712 54.712 53.550 1.162 RESID 4 (N): CB 38.244 38.244 38.386 -0.142 RESID 4 (N): H 8.185 8.185 8.183 0.002 RESID 5 (V): N 119.998 119.998 121.477 -1.479 RESID 5 (V): C 177.259 177.259 177.901 -0.642 RESID 5 (V): CA 64.232 64.232 65.986 -1.754 RESID 5 (V): CB 31.524 31.524 31.112 0.412 RESID 5 (V): H 7.857 7.857 8.086 -0.229 RESID 6 (I): N 122.474 122.474 118.934 3.540 RESID 6 (I): C 177.009 177.009 178.094 -1.085 RESID 6 (I): CA 63.400 63.400 64.466 -1.066 RESID 6 (I): CB 37.177 37.177 37.590 -0.414 RESID 6 (I): H 8.062 8.062 8.130 -0.068 RESID 7 (V): N 120.915 120.915 119.123 1.792 RESID 7 (V): C 177.009 177.009 178.151 -1.142 RESID 7 (V): CA 65.017 65.017 65.951 -0.934 RESID 7 (V): CB 31.309 31.309 31.053 0.256 RESID 7 (V): H 7.993 7.993 7.501 0.492 RESID 8 (L): N 121.098 121.098 120.326 0.772 RESID 8 (L): C 178.655 178.655 178.720 -0.065 RESID 8 (L): CA 56.781 56.781 58.650 -1.869 RESID 8 (L): CB 41.010 41.010 41.305 -0.295 RESID 8 (L): H 8.061 8.061 7.776 0.285 RESID 9 (N): N 118.347 118.347 117.174 1.173 RESID 9 (N): C 176.695 176.695 177.108 -0.413 RESID 9 (N): CA 54.919 54.919 56.225 -1.306 RESID 9 (N): CB 38.674 38.674 38.161 0.513 RESID 9 (N): H 8.102 8.102 7.584 0.518 RESID 10 (A): N 124.124 124.124 122.096 2.028 RESID 10 (A): C 178.263 178.263 179.201 -0.938 RESID 10 (A): CA 54.505 54.505 55.059 -0.554 RESID 10 (A): CB 17.942 17.942 18.363 -0.420 RESID 10 (A): H 8.388 8.388 7.578 0.810 RESID 11 (A): N 119.814 119.814 119.762 0.052 RESID 11 (A): C 179.204 179.204 179.364 -0.160 RESID 11 (A): CA 54.298 54.298 55.254 -0.956 RESID 11 (A): CB 17.942 17.942 18.095 -0.153 RESID 11 (A): H 8.279 8.279 7.953 0.326 RESID 12 (S): N 113.303 113.303 114.559 -1.256 RESID 12 (S): C 175.873 175.873 176.603 -0.730 RESID 12 (S): CA 60.140 60.140 61.131 -0.991 RESID 12 (S): CB 63.221 63.221 62.867 0.354 RESID 12 (S): H 7.952 7.952 7.408 0.544 RESID 13 (A): N 124.308 124.308 123.612 0.696 RESID 13 (A): C 178.420 178.420 179.242 -0.822 RESID 13 (A): CA 53.470 53.470 54.682 -1.212 RESID 13 (A): CB 18.373 18.373 18.024 0.349 RESID 13 (A): H 7.924 7.924 7.576 0.348 RESID 14 (A): N 119.998 119.998 120.990 -0.992 RESID 14 (A): C 178.420 178.420 179.608 -1.188 RESID 14 (A): CA 53.263 53.263 54.507 -1.244 RESID 14 (A): CB 18.373 18.373 18.594 -0.221 RESID 14 (A): H 7.965 7.965 7.596 0.369 RESID 15 (G): N 105.417 105.417 107.058 -1.641 RESID 15 (G): C 174.422 174.422 176.068 -1.646 RESID 15 (G): CA 45.605 45.605 46.483 -0.878 RESID 15 (G): H 8.020 8.020 7.831 0.189 RESID 16 (N): N 118.989 118.989 118.215 0.774 RESID 16 (N): C 175.598 175.598 176.058 -0.460 RESID 16 (N): CA 53.677 53.677 54.198 -0.521 RESID 16 (N): CB 38.621 38.621 38.118 0.503 RESID 16 (N): H 8.156 8.156 7.590 0.566 RESID 17 (H): N 119.081 119.081 121.622 -2.541 RESID 17 (H): C 176.068 176.068 174.935 1.133 RESID 17 (H): CA 56.781 56.781 57.458 -0.677 RESID 17 (H): CB 29.942 29.942 28.137 1.805 RESID 17 (H): H 8.322 8.322 7.535 0.787 RESID 18 (G): N 109.543 109.543 113.027 -3.484 RESID 18 (G): C 175.206 175.206 174.366 0.840 RESID 18 (G): CA 47.054 47.054 45.122 1.932 RESID 18 (G): H 8.607 8.607 7.911 0.696 RESID 19 (F): N 120.640 120.640 125.323 -4.683 RESID 19 (F): C 176.695 176.695 176.111 0.584 RESID 19 (F): CA 60.507 60.507 60.318 0.189 RESID 19 (F): CB 38.638 38.638 39.024 -0.386 RESID 19 (F): H 8.716 8.716 8.892 -0.176 RESID 20 (F): N 118.989 118.989 117.292 1.697 RESID 20 (F): C 176.617 176.617 177.847 -1.230 RESID 20 (F): CA 61.334 61.334 61.291 0.043 RESID 20 (F): CB 38.460 38.460 38.158 0.302 RESID 20 (F): H 8.143 8.143 7.914 0.229 RESID 21 (W): N 118.897 118.897 120.775 -1.878 RESID 21 (W): C 178.577 178.577 178.415 0.162 RESID 21 (W): CA 59.691 59.691 60.925 -1.234 RESID 21 (W): CB 29.636 29.636 29.789 -0.153 RESID 21 (W): H 7.911 7.911 8.875 -0.964 RESID 22 (G): N 105.692 105.692 106.780 -1.088 RESID 22 (G): C 174.657 174.657 175.752 -1.095 RESID 22 (G): CA 47.261 47.261 47.088 0.173 RESID 22 (G): H 8.306 8.306 7.699 0.607 RESID 23 (L): N 121.557 121.557 121.605 -0.048 RESID 23 (L): C 179.752 179.752 178.574 1.178 RESID 23 (L): CA 57.402 57.402 57.452 -0.050 RESID 23 (L): CB 40.579 40.579 41.950 -1.371 RESID 23 (L): H 7.993 7.993 7.436 0.557 RESID 24 (L): N 122.382 122.382 119.951 2.431 RESID 24 (L): C 178.185 178.185 179.240 -1.055 RESID 24 (L): CA 58.437 58.437 57.402 1.035 RESID 24 (L): CB 40.439 40.439 40.142 0.297 RESID 24 (L): H 8.047 8.047 7.122 0.925 RESID 25 (V): N 118.255 118.255 118.988 -0.733 RESID 25 (V): C 177.636 177.636 177.941 -0.305 RESID 25 (V): CA 67.129 67.129 65.695 1.434 RESID 25 (V): CB 30.813 30.813 31.774 -0.961 RESID 25 (V): H 8.102 8.102 7.146 0.956 RESID 26 (V): N 118.072 118.072 118.709 -0.637 RESID 26 (V): C 177.322 177.322 178.197 -0.875 RESID 26 (V): CA 66.686 66.686 66.772 -0.086 RESID 26 (V): CB 30.653 30.653 30.903 -0.250 RESID 26 (V): H 8.088 8.088 7.546 0.542 RESID 27 (T): N 116.788 116.788 115.103 1.685 RESID 27 (T): C 177.322 177.322 176.810 0.512 RESID 27 (T): CA 67.750 67.750 65.848 1.902 RESID 27 (T): H 8.047 8.047 7.995 0.052 RESID 28 (L): N 122.932 122.932 122.739 0.193 RESID 28 (L): C 178.499 178.499 178.393 0.106 RESID 28 (L): CA 58.230 58.230 57.300 0.930 RESID 28 (L): CB 40.794 40.794 40.615 0.179 RESID 28 (L): H 8.429 8.429 7.801 0.628 RESID 29 (A): N 121.190 121.190 121.975 -0.785 RESID 29 (A): C 178.890 178.890 179.466 -0.576 RESID 29 (A): CA 55.333 55.333 54.889 0.444 RESID 29 (A): CB 17.727 17.727 18.264 -0.537 RESID 29 (A): H 8.607 8.607 7.661 0.946 RESID 30 (W): N 118.622 118.622 119.048 -0.426 RESID 30 (W): C 178.420 178.420 179.035 -0.615 RESID 30 (W): CA 60.300 60.300 60.775 -0.475 RESID 30 (W): CB 28.937 28.937 29.632 -0.695 RESID 30 (W): H 8.538 8.538 7.921 0.617 RESID 31 (H): N 117.888 117.888 120.309 -2.421 RESID 31 (H): C 177.949 177.949 177.618 0.331 RESID 31 (H): CA 59.886 59.886 60.218 -0.332 RESID 31 (H): CB 30.015 30.015 30.089 -0.074 RESID 31 (H): H 8.238 8.238 8.182 0.056 RESID 32 (V): N 116.788 116.788 115.940 0.848 RESID 32 (V): C 177.401 177.401 177.111 0.290 RESID 32 (V): CA 64.853 64.853 64.240 0.613 RESID 32 (V): CB 30.877 30.877 30.421 0.456 RESID 32 (V): H 8.429 8.429 7.771 0.658 RESID 33 (K): N 120.548 120.548 121.616 -1.068 RESID 33 (K): C 177.636 177.636 178.662 -1.026 RESID 33 (K): CA 58.851 58.851 59.899 -1.048 RESID 33 (K): CB 31.134 31.134 31.853 -0.719 RESID 33 (K): H 8.047 8.047 7.675 0.372 RESID 34 (G): N 106.701 106.701 104.804 1.897 RESID 34 (G): C 174.814 174.814 176.466 -1.652 RESID 34 (G): CA 46.019 46.019 46.642 -0.622 RESID 34 (G): H 7.938 7.938 7.772 0.166 RESID 35 (R): N 118.164 118.164 121.475 -3.311 RESID 35 (R): C 176.460 176.460 178.341 -1.881 RESID 35 (R): CA 55.954 55.954 58.633 -2.679 RESID 35 (R): CB 29.799 29.799 29.860 -0.061 RESID 35 (R): H 7.624 7.624 7.527 0.097 RESID 36 (L): N 118.897 118.897 119.781 -0.884 RESID 36 (L): C 176.539 176.539 178.359 -1.820 RESID 36 (L): CA 55.540 55.540 57.889 -2.349 RESID 36 (L): CB 42.303 42.303 41.966 0.337 RESID 36 (L): H 7.720 7.720 8.044 -0.324 RESID 37 (V): N 118.530 118.530 117.589 0.941 RESID 37 (V): C 173.804 173.804 175.693 -1.889 RESID 37 (V): CA 59.472 59.472 67.052 -7.580 RESID 37 (V): CB 31.722 31.722 28.348 3.374 RESID 37 (V): H 7.911 7.911 7.499 0.412 RESID 38 (P): C 177.636 177.636 178.050 -0.414 RESID 38 (P): CA 63.611 63.611 65.024 -1.413 RESID 38 (P): CB 31.093 31.093 31.417 -0.324 RESID 39 (G): N 109.268 109.268 105.951 3.317 RESID 39 (G): C 174.422 174.422 175.190 -0.768 RESID 39 (G): CA 45.192 45.192 46.241 -1.049 RESID 39 (G): H 8.525 8.525 7.589 0.936 RESID 40 (A): N 123.391 123.391 122.807 0.584 RESID 40 (A): C 178.028 178.028 177.749 0.279 RESID 40 (A): CA 52.642 52.642 53.782 -1.140 RESID 40 (A): CB 18.804 18.804 19.131 -0.327 RESID 40 (A): H 7.965 7.965 7.452 0.513 RESID 41 (T): N 113.028 113.028 111.616 1.412 RESID 41 (T): C 175.363 175.363 173.812 1.551 RESID 41 (T): CA 62.162 62.162 61.608 0.554 RESID 41 (T): CB 69.467 69.467 69.103 0.364 RESID 41 (T): H 8.115 8.115 7.534 0.581 RESID 42 (Y): N 121.373 121.373 125.595 -4.222 RESID 42 (Y): C 176.303 176.303 173.668 2.635 RESID 42 (Y): CA 59.473 59.473 57.105 2.369 RESID 42 (Y): CB 37.992 37.992 38.476 -0.484 RESID 42 (Y): H 8.429 8.429 7.645 0.784 RESID 43 (L): N 119.906 119.906 120.404 -0.498 RESID 43 (L): C 177.405 177.405 176.598 0.807 RESID 43 (L): CA 55.540 55.540 53.263 2.277 RESID 43 (L): CB 41.455 41.455 44.262 -2.807 RESID 43 (L): H 7.899 7.899 8.163 -0.264 RESID 44 (S): N 115.779 115.779 116.468 -0.689 RESID 44 (S): C 175.049 175.049 174.206 0.843 RESID 44 (S): CA 59.058 59.058 57.620 1.438 RESID 44 (S): CB 63.649 63.649 62.218 1.431 RESID 44 (S): H 7.979 7.979 8.392 -0.413 RESID 45 (L): N 122.199 122.199 125.279 -3.080 RESID 45 (L): C 177.322 177.322 178.705 -1.383 RESID 45 (L): CA 55.747 55.747 55.883 -0.136 RESID 45 (L): CB 41.441 41.441 42.292 -0.851 RESID 45 (L): H 8.211 8.211 8.263 -0.052 RESID 46 (G): N 105.325 105.325 106.499 -1.174 RESID 46 (G): C 174.422 174.422 175.093 -0.671 RESID 46 (G): CA 45.812 45.812 45.583 0.229 RESID 46 (G): H 8.129 8.129 8.506 -0.377 RESID 47 (V): N 117.063 117.063 114.824 2.239 RESID 47 (V): C 177.087 177.087 176.267 0.820 RESID 47 (V): CA 62.783 62.783 61.867 0.916 RESID 47 (V): CB 31.524 31.524 32.897 -1.373 RESID 47 (V): H 7.897 7.897 7.742 0.155 RESID 48 (W): N 121.465 121.465 124.904 -3.439 RESID 48 (W): C 175.284 175.284 175.170 0.114 RESID 48 (W): CA 60.921 60.921 60.967 -0.046 RESID 48 (W): CB 27.644 27.644 27.787 -0.143 RESID 48 (W): H 7.938 7.938 8.553 -0.615 RESID 49 (P): C 177.610 177.610 178.363 -0.753 RESID 49 (P): CA 65.888 65.888 64.512 1.376 RESID 49 (P): CB 30.599 30.599 31.038 -0.439 RESID 50 (L): N 115.596 115.596 118.786 -3.190 RESID 50 (L): C 179.125 179.125 178.966 0.159 RESID 50 (L): CA 57.195 57.195 57.308 -0.113 RESID 50 (L): CB 40.579 40.579 41.586 -1.007 RESID 50 (L): H 7.215 7.215 7.713 -0.498 RESID 51 (L): N 119.906 119.906 118.280 1.626 RESID 51 (L): C 178.812 178.812 179.511 -0.699 RESID 51 (L): CA 57.402 57.402 57.633 -0.231 RESID 51 (L): CB 41.027 41.027 41.383 -0.356 RESID 51 (L): H 7.856 7.856 7.402 0.454 RESID 52 (L): N 117.980 117.980 117.769 0.211 RESID 52 (L): C 178.655 178.655 179.007 -0.352 RESID 52 (L): CA 57.753 57.753 57.315 0.438 RESID 52 (L): CB 40.974 40.974 40.592 0.382 RESID 52 (L): H 7.965 7.965 7.583 0.382 RESID 53 (V): N 117.063 117.063 116.418 0.645 RESID 53 (V): C 177.636 177.636 177.365 0.271 RESID 53 (V): CA 66.302 66.302 65.336 0.966 RESID 53 (V): CB 30.877 30.877 30.912 -0.035 RESID 53 (V): H 7.774 7.774 7.653 0.121 RESID 54 (R): N 118.439 118.439 120.318 -1.879 RESID 54 (R): C 178.263 178.263 177.854 0.409 RESID 54 (R): CA 58.230 58.230 59.276 -1.046 RESID 54 (R): CB 29.368 29.368 29.953 -0.585 RESID 54 (R): H 7.665 7.665 7.661 0.004 RESID 55 (L): N 117.888 117.888 118.701 -0.813 RESID 55 (L): C 177.649 177.649 178.417 -0.768 RESID 55 (L): CA 56.521 56.521 57.371 -0.850 RESID 55 (L): CB 42.097 42.097 41.991 0.106 RESID 55 (L): H 7.789 7.789 7.545 0.244 RESID 56 (L): N 116.146 116.146 118.394 -2.248 RESID 56 (L): C 176.930 176.930 179.055 -2.125 RESID 56 (L): CA 55.333 55.333 57.465 -2.132 RESID 56 (L): CB 41.990 41.990 41.601 0.389 RESID 56 (L): H 7.693 7.693 7.504 0.189 RESID 57 (R): N 118.897 118.897 120.311 -1.414 RESID 57 (R): C 173.795 173.795 175.972 -2.177 RESID 57 (R): CA 54.919 54.919 59.896 -4.977 RESID 57 (R): CB 29.153 29.153 28.882 0.271 RESID 57 (R): H 7.856 7.856 8.123 -0.267 RESID 58 (P): C 177.009 177.009 176.911 0.098 RESID 58 (P): CA 63.611 63.611 63.477 0.134 RESID 58 (P): CB 31.027 31.027 31.722 -0.695 RESID 59 (H): N 119.264 119.264 116.093 3.171 RESID 59 (H): C 175.520 175.520 174.957 0.563 RESID 59 (H): CA 56.574 56.574 57.471 -0.897 RESID 59 (H): CB 30.446 30.446 30.108 0.338 RESID 59 (H): H 8.375 8.375 8.223 0.152 RESID 60 (R): N 122.382 122.382 118.734 3.648 RESID 60 (R): C 175.598 175.598 175.395 0.203 RESID 60 (R): CA 55.751 55.751 56.448 -0.697 RESID 60 (R): CB 30.064 30.064 31.360 -1.296 RESID 60 (R): H 7.980 7.980 8.285 -0.305 RESID 61 (A): N 125.041 125.041 123.531 1.510 RESID 61 (A): C 177.401 177.401 176.455 0.946 RESID 61 (A): CA 52.228 52.228 52.788 -0.559 RESID 61 (A): CB 18.804 18.804 18.014 0.790 RESID 61 (A): H 8.320 8.320 8.284 0.036 RESID 62 (L): N 121.281 121.281 119.102 2.179 RESID 62 (L): C 175.911 175.911 177.084 -1.173 RESID 62 (L): CA 54.919 54.919 55.834 -0.915 RESID 62 (L): CB 41.657 41.657 42.990 -1.333 RESID 62 (L): H 8.115 8.115 8.357 -0.242 N HA C CA CB H RESID 3 (K): -0.906 ----- 0.994 -0.414 0.892 -0.324 RESID 4 (N): 3.992 ----- -0.472 1.162 -0.142 0.002 RESID 5 (V): -1.479 ----- -0.642 -1.754 0.412 -0.229 RESID 6 (I): 3.540 ----- -1.085 -1.066 -0.414 -0.068 RESID 7 (V): 1.792 ----- -1.142 -0.934 0.256 0.492 RESID 8 (L): 0.772 ----- -0.065 -1.869 -0.295 0.285 RESID 9 (N): 1.173 ----- -0.413 -1.306 0.513 0.518 RESID 10 (A): 2.028 ----- -0.938 -0.554 -0.420 0.810 RESID 11 (A): 0.052 ----- -0.160 -0.956 -0.153 0.326 RESID 12 (S): -1.256 ----- -0.730 -0.991 0.354 0.544 RESID 13 (A): 0.696 ----- -0.822 -1.212 0.349 0.348 RESID 14 (A): -0.992 ----- -1.188 -1.244 -0.221 0.369 RESID 15 (G): -1.641 ----- -1.646 -0.878 ----- 0.189 RESID 16 (N): 0.774 ----- -0.460 -0.521 0.503 0.566 RESID 17 (H): -2.541 ----- 1.133 -0.677 1.805 0.787 RESID 18 (G): -3.484 ----- 0.840 1.932 ----- 0.696 RESID 19 (F): -4.683 ----- 0.584 0.189 -0.386 -0.176 RESID 20 (F): 1.697 ----- -1.230 0.043 0.302 0.229 RESID 21 (W): -1.878 ----- 0.162 -1.234 -0.153 -0.964 RESID 22 (G): -1.088 ----- -1.095 0.173 ----- 0.607 RESID 23 (L): -0.048 ----- 1.178 -0.050 -1.371 0.557 RESID 24 (L): 2.431 ----- -1.055 1.035 0.297 0.925 RESID 25 (V): -0.733 ----- -0.305 1.434 -0.961 0.956 RESID 26 (V): -0.637 ----- -0.875 -0.086 -0.250 0.542 RESID 27 (T): 1.685 ----- 0.512 1.902 ----- 0.052 RESID 28 (L): 0.193 ----- 0.106 0.930 0.179 0.628 RESID 29 (A): -0.785 ----- -0.576 0.444 -0.537 0.946 RESID 30 (W): -0.426 ----- -0.615 -0.475 -0.695 0.617 RESID 31 (H): -2.421 ----- 0.331 -0.332 -0.074 0.056 RESID 32 (V): 0.848 ----- 0.290 0.613 0.456 0.658 RESID 33 (K): -1.068 ----- -1.026 -1.048 -0.719 0.372 RESID 34 (G): 1.897 ----- -1.652 -0.622 ----- 0.166 RESID 35 (R): -3.311 ----- -1.881 -2.679 -0.061 0.097 RESID 36 (L): -0.884 ----- -1.820 -2.349 0.337 -0.324 RESID 37 (V): 0.941 ----- -1.889 -7.580 3.374 0.412 RESID 38 (P): ----- ----- -0.414 -1.413 -0.324 ----- RESID 39 (G): 3.317 ----- -0.768 -1.049 ----- 0.936 RESID 40 (A): 0.584 ----- 0.279 -1.140 -0.327 0.513 RESID 41 (T): 1.412 ----- 1.551 0.554 0.364 0.581 RESID 42 (Y): -4.222 ----- 2.635 2.369 -0.484 0.784 RESID 43 (L): -0.498 ----- 0.807 2.277 -2.807 -0.264 RESID 44 (S): -0.689 ----- 0.843 1.438 1.431 -0.413 RESID 45 (L): -3.080 ----- -1.383 -0.136 -0.851 -0.052 RESID 46 (G): -1.174 ----- -0.671 0.229 ----- -0.377 RESID 47 (V): 2.239 ----- 0.820 0.916 -1.373 0.155 RESID 48 (W): -3.439 ----- 0.114 -0.046 -0.143 -0.615 RESID 49 (P): ----- ----- -0.753 1.376 -0.439 ----- RESID 50 (L): -3.190 ----- 0.159 -0.113 -1.007 -0.498 RESID 51 (L): 1.626 ----- -0.699 -0.231 -0.356 0.454 RESID 52 (L): 0.211 ----- -0.352 0.438 0.382 0.382 RESID 53 (V): 0.645 ----- 0.271 0.966 -0.035 0.121 RESID 54 (R): -1.879 ----- 0.409 -1.046 -0.585 0.004 RESID 55 (L): -0.813 ----- -0.768 -0.850 0.106 0.244 RESID 56 (L): -2.248 ----- -2.125 -2.132 0.389 0.189 RESID 57 (R): -1.414 ----- -2.177 -4.977 0.271 -0.267 RESID 58 (P): ----- ----- 0.098 0.134 -0.695 ----- RESID 59 (H): 3.171 ----- 0.563 -0.897 0.338 0.152 RESID 60 (R): 3.648 ----- 0.203 -0.697 -1.296 -0.305 RESID 61 (A): 1.510 ----- 0.946 -0.559 0.790 0.036 RESID 62 (L): 2.179 ----- -1.173 -0.915 -1.333 -0.242 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 57 Average Difference: 0.138 +/- 2.084 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.030 ppm Count: 61 Average Difference: 0.295 +/- 0.995 ppm DATA CS_STAT_INFO CA RMS: 1.620 ppm Count: 61 Average Difference: 0.419 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 0.888 ppm Count: 54 Average Difference: 0.106 +/- 0.890 ppm DATA CS_STAT_INFO HN RMS: 0.490 ppm Count: 57 Average Difference: -0.231 +/- 0.436 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 176.600 1.655 RESID 2 (A): CA 53.263 53.263 52.613 0.650 RESID 2 (A): CB 18.411 18.411 18.161 0.250 RESID 3 (K): N 119.081 119.081 119.401 -0.320 RESID 3 (K): C 176.752 176.752 177.375 -0.623 RESID 3 (K): CA 57.816 57.816 57.383 0.433 RESID 3 (K): CB 31.751 31.751 33.116 -1.365 RESID 3 (K): H 8.607 8.607 8.640 -0.033 RESID 4 (N): N 118.255 118.255 120.426 -2.171 RESID 4 (N): C 176.029 176.029 177.646 -1.617 RESID 4 (N): CA 54.712 54.712 56.808 -2.096 RESID 4 (N): CB 38.244 38.244 38.263 -0.019 RESID 4 (N): H 8.185 8.185 8.005 0.180 RESID 5 (V): N 119.998 119.998 119.825 0.173 RESID 5 (V): C 177.259 177.259 177.459 -0.200 RESID 5 (V): CA 64.232 64.232 66.431 -2.199 RESID 5 (V): CB 31.524 31.524 31.493 0.031 RESID 5 (V): H 7.857 7.857 7.511 0.346 RESID 6 (I): N 122.474 122.474 119.327 3.147 RESID 6 (I): C 177.009 177.009 178.166 -1.157 RESID 6 (I): CA 63.400 63.400 64.623 -1.222 RESID 6 (I): CB 37.177 37.177 37.283 -0.106 RESID 6 (I): H 8.062 8.062 7.200 0.862 RESID 7 (V): N 120.915 120.915 119.258 1.657 RESID 7 (V): C 177.009 177.009 178.124 -1.115 RESID 7 (V): CA 65.017 65.017 66.717 -1.700 RESID 7 (V): CB 31.309 31.309 30.803 0.506 RESID 7 (V): H 7.993 7.993 8.430 -0.437 RESID 8 (L): N 121.098 121.098 120.308 0.790 RESID 8 (L): C 178.655 178.655 178.839 -0.184 RESID 8 (L): CA 56.781 56.781 58.491 -1.710 RESID 8 (L): CB 41.010 41.010 41.307 -0.297 RESID 8 (L): H 8.061 8.061 7.656 0.405 RESID 9 (N): N 118.347 118.347 117.298 1.049 RESID 9 (N): C 176.695 176.695 177.209 -0.514 RESID 9 (N): CA 54.919 54.919 55.989 -1.070 RESID 9 (N): CB 38.674 38.674 37.993 0.681 RESID 9 (N): H 8.102 8.102 7.544 0.558 RESID 10 (A): N 124.124 124.124 122.269 1.855 RESID 10 (A): C 178.263 178.263 179.107 -0.844 RESID 10 (A): CA 54.505 54.505 55.105 -0.600 RESID 10 (A): CB 17.942 17.942 18.333 -0.391 RESID 10 (A): H 8.388 8.388 7.609 0.779 RESID 11 (A): N 119.814 119.814 119.762 0.052 RESID 11 (A): C 179.204 179.204 179.327 -0.123 RESID 11 (A): CA 54.298 54.298 55.283 -0.986 RESID 11 (A): CB 17.942 17.942 18.087 -0.145 RESID 11 (A): H 8.279 8.279 7.892 0.387 RESID 12 (S): N 113.303 113.303 114.896 -1.593 RESID 12 (S): C 175.873 175.873 176.510 -0.637 RESID 12 (S): CA 60.140 60.140 61.220 -1.080 RESID 12 (S): CB 63.221 63.221 62.572 0.649 RESID 12 (S): H 7.952 7.952 7.442 0.510 RESID 13 (A): N 124.308 124.308 123.549 0.759 RESID 13 (A): C 178.420 178.420 179.249 -0.829 RESID 13 (A): CA 53.470 53.470 54.690 -1.220 RESID 13 (A): CB 18.373 18.373 17.960 0.413 RESID 13 (A): H 7.924 7.924 7.619 0.305 RESID 14 (A): N 119.998 119.998 120.461 -0.463 RESID 14 (A): C 178.420 178.420 179.048 -0.628 RESID 14 (A): CA 53.263 53.263 54.706 -1.443 RESID 14 (A): CB 18.373 18.373 18.492 -0.119 RESID 14 (A): H 7.965 7.965 7.682 0.283 RESID 15 (G): N 105.417 105.417 106.309 -0.892 RESID 15 (G): C 174.422 174.422 175.835 -1.413 RESID 15 (G): CA 45.605 45.605 46.456 -0.851 RESID 15 (G): H 8.020 8.020 7.672 0.348 RESID 16 (N): N 118.989 118.989 119.759 -0.770 RESID 16 (N): C 175.598 175.598 175.843 -0.245 RESID 16 (N): CA 53.677 53.677 54.151 -0.474 RESID 16 (N): CB 38.621 38.621 38.412 0.209 RESID 16 (N): H 8.156 8.156 7.503 0.653 RESID 17 (H): N 119.081 119.081 121.390 -2.309 RESID 17 (H): C 176.068 176.068 174.575 1.493 RESID 17 (H): CA 56.781 56.781 57.394 -0.613 RESID 17 (H): CB 29.942 29.942 27.892 2.050 RESID 17 (H): H 8.322 8.322 7.518 0.804 RESID 18 (G): N 109.543 109.543 112.320 -2.777 RESID 18 (G): C 175.206 175.206 173.550 1.656 RESID 18 (G): CA 47.054 47.054 44.294 2.760 RESID 18 (G): H 8.607 8.607 7.663 0.944 RESID 19 (F): N 120.640 120.640 124.006 -3.366 RESID 19 (F): C 176.695 176.695 175.682 1.013 RESID 19 (F): CA 60.507 60.507 59.089 1.418 RESID 19 (F): CB 38.638 38.638 38.188 0.450 RESID 19 (F): H 8.716 8.716 8.664 0.052 RESID 20 (F): N 118.989 118.989 115.688 3.301 RESID 20 (F): C 176.617 176.617 177.047 -0.430 RESID 20 (F): CA 61.334 61.334 58.950 2.384 RESID 20 (F): CB 38.460 38.460 36.596 1.864 RESID 20 (F): H 8.143 8.143 6.860 1.283 RESID 21 (W): N 118.897 118.897 122.402 -3.505 RESID 21 (W): C 178.577 178.577 178.348 0.229 RESID 21 (W): CA 59.691 59.691 60.741 -1.050 RESID 21 (W): CB 29.636 29.636 29.680 -0.044 RESID 21 (W): H 7.911 7.911 6.888 1.023 RESID 22 (G): N 105.692 105.692 106.669 -0.977 RESID 22 (G): C 174.657 174.657 175.782 -1.125 RESID 22 (G): CA 47.261 47.261 47.182 0.079 RESID 22 (G): H 8.306 8.306 7.576 0.730 RESID 23 (L): N 121.557 121.557 121.968 -0.411 RESID 23 (L): C 179.752 179.752 178.708 1.044 RESID 23 (L): CA 57.402 57.402 57.988 -0.586 RESID 23 (L): CB 40.579 40.579 41.690 -1.111 RESID 23 (L): H 7.993 7.993 7.557 0.436 RESID 24 (L): N 122.382 122.382 119.231 3.151 RESID 24 (L): C 178.185 178.185 178.313 -0.128 RESID 24 (L): CA 58.437 58.437 57.854 0.583 RESID 24 (L): CB 40.439 40.439 41.168 -0.729 RESID 24 (L): H 8.047 8.047 7.119 0.928 RESID 25 (V): N 118.255 118.255 118.349 -0.094 RESID 25 (V): C 177.636 177.636 178.371 -0.735 RESID 25 (V): CA 67.129 67.129 66.552 0.577 RESID 25 (V): CB 30.813 30.813 30.823 -0.010 RESID 25 (V): H 8.102 8.102 7.066 1.036 RESID 26 (V): N 118.072 118.072 120.112 -2.040 RESID 26 (V): C 177.322 177.322 178.315 -0.993 RESID 26 (V): CA 66.686 66.686 66.925 -0.240 RESID 26 (V): CB 30.653 30.653 31.206 -0.553 RESID 26 (V): H 8.088 8.088 7.568 0.520 RESID 27 (T): N 116.788 116.788 117.398 -0.610 RESID 27 (T): C 177.322 177.322 176.841 0.481 RESID 27 (T): CA 67.750 67.750 66.932 0.818 RESID 27 (T): H 8.047 8.047 8.142 -0.095 RESID 28 (L): N 122.932 122.932 121.560 1.372 RESID 28 (L): C 178.499 178.499 178.806 -0.307 RESID 28 (L): CA 58.230 58.230 58.576 -0.346 RESID 28 (L): CB 40.794 40.794 41.361 -0.567 RESID 28 (L): H 8.429 8.429 8.072 0.357 RESID 29 (A): N 121.190 121.190 121.876 -0.686 RESID 29 (A): C 178.890 178.890 179.251 -0.361 RESID 29 (A): CA 55.333 55.333 54.867 0.466 RESID 29 (A): CB 17.727 17.727 18.189 -0.463 RESID 29 (A): H 8.607 8.607 7.591 1.016 RESID 30 (W): N 118.622 118.622 119.292 -0.670 RESID 30 (W): C 178.420 178.420 179.039 -0.619 RESID 30 (W): CA 60.300 60.300 60.312 -0.012 RESID 30 (W): CB 28.937 28.937 29.422 -0.485 RESID 30 (W): H 8.538 8.538 7.915 0.623 RESID 31 (H): N 117.888 117.888 120.108 -2.220 RESID 31 (H): C 177.949 177.949 177.683 0.266 RESID 31 (H): CA 59.886 59.886 60.333 -0.447 RESID 31 (H): CB 30.015 30.015 30.306 -0.291 RESID 31 (H): H 8.238 8.238 8.222 0.016 RESID 32 (V): N 116.788 116.788 115.567 1.221 RESID 32 (V): C 177.401 177.401 177.011 0.390 RESID 32 (V): CA 64.853 64.853 64.368 0.485 RESID 32 (V): CB 30.877 30.877 31.309 -0.432 RESID 32 (V): H 8.429 8.429 7.857 0.572 RESID 33 (K): N 120.548 120.548 121.448 -0.900 RESID 33 (K): C 177.636 177.636 178.736 -1.100 RESID 33 (K): CA 58.851 58.851 59.980 -1.129 RESID 33 (K): CB 31.134 31.134 31.846 -0.712 RESID 33 (K): H 8.047 8.047 7.663 0.384 RESID 34 (G): N 106.701 106.701 104.957 1.744 RESID 34 (G): C 174.814 174.814 176.217 -1.403 RESID 34 (G): CA 46.019 46.019 46.607 -0.588 RESID 34 (G): H 7.938 7.938 7.850 0.088 RESID 35 (R): N 118.164 118.164 122.250 -4.086 RESID 35 (R): C 176.460 176.460 178.082 -1.622 RESID 35 (R): CA 55.954 55.954 58.463 -2.509 RESID 35 (R): CB 29.799 29.799 30.097 -0.298 RESID 35 (R): H 7.624 7.624 7.543 0.081 RESID 36 (L): N 118.897 118.897 118.897 0.000 RESID 36 (L): C 176.539 176.539 178.456 -1.917 RESID 36 (L): CA 55.540 55.540 57.948 -2.408 RESID 36 (L): CB 42.303 42.303 42.050 0.253 RESID 36 (L): H 7.720 7.720 8.094 -0.374 RESID 37 (V): N 118.530 118.530 118.041 0.489 RESID 37 (V): C 173.804 173.804 175.387 -1.583 RESID 37 (V): CA 59.472 59.472 67.875 -8.403 RESID 37 (V): CB 31.722 31.722 28.811 2.911 RESID 37 (V): H 7.911 7.911 7.496 0.415 RESID 38 (P): C 177.636 177.636 178.703 -1.067 RESID 38 (P): CA 63.611 63.611 65.404 -1.794 RESID 38 (P): CB 31.093 31.093 31.136 -0.043 RESID 39 (G): N 109.268 109.268 107.253 2.015 RESID 39 (G): C 174.422 174.422 175.809 -1.387 RESID 39 (G): CA 45.192 45.192 46.102 -0.910 RESID 39 (G): H 8.525 8.525 7.744 0.781 RESID 40 (A): N 123.391 123.391 123.633 -0.242 RESID 40 (A): C 178.028 178.028 177.987 0.041 RESID 40 (A): CA 52.642 52.642 53.553 -0.911 RESID 40 (A): CB 18.804 18.804 19.175 -0.371 RESID 40 (A): H 7.965 7.965 7.651 0.314 RESID 41 (T): N 113.028 113.028 112.960 0.068 RESID 41 (T): C 175.363 175.363 173.790 1.573 RESID 41 (T): CA 62.162 62.162 61.209 0.953 RESID 41 (T): CB 69.467 69.467 69.244 0.223 RESID 41 (T): H 8.115 8.115 7.659 0.456 RESID 42 (Y): N 121.373 121.373 127.618 -6.245 RESID 42 (Y): C 176.303 176.303 174.121 2.182 RESID 42 (Y): CA 59.473 59.473 56.883 2.590 RESID 42 (Y): CB 37.992 37.992 37.803 0.189 RESID 42 (Y): H 8.429 8.429 7.776 0.653 RESID 43 (L): N 119.906 119.906 119.713 0.193 RESID 43 (L): C 177.405 177.405 176.561 0.844 RESID 43 (L): CA 55.540 55.540 54.091 1.449 RESID 43 (L): CB 41.455 41.455 44.189 -2.734 RESID 43 (L): H 7.899 7.899 8.267 -0.368 RESID 44 (S): N 115.779 115.779 117.169 -1.390 RESID 44 (S): C 175.049 175.049 173.916 1.133 RESID 44 (S): CA 59.058 59.058 57.869 1.189 RESID 44 (S): CB 63.649 63.649 62.297 1.352 RESID 44 (S): H 7.979 7.979 8.444 -0.465 RESID 45 (L): N 122.199 122.199 125.450 -3.251 RESID 45 (L): C 177.322 177.322 178.852 -1.530 RESID 45 (L): CA 55.747 55.747 55.040 0.707 RESID 45 (L): CB 41.441 41.441 42.280 -0.839 RESID 45 (L): H 8.211 8.211 8.402 -0.191 RESID 46 (G): N 105.325 105.325 106.699 -1.374 RESID 46 (G): C 174.422 174.422 175.004 -0.582 RESID 46 (G): CA 45.812 45.812 45.583 0.229 RESID 46 (G): H 8.129 8.129 8.590 -0.461 RESID 47 (V): N 117.063 117.063 118.945 -1.882 RESID 47 (V): C 177.087 177.087 176.399 0.688 RESID 47 (V): CA 62.783 62.783 61.961 0.822 RESID 47 (V): CB 31.524 31.524 33.347 -1.823 RESID 47 (V): H 7.897 7.897 7.789 0.108 RESID 48 (W): N 121.465 121.465 124.765 -3.300 RESID 48 (W): C 175.284 175.284 175.207 0.077 RESID 48 (W): CA 60.921 60.921 61.043 -0.122 RESID 48 (W): CB 27.644 27.644 27.996 -0.352 RESID 48 (W): H 7.938 7.938 8.548 -0.610 RESID 49 (P): C 177.610 177.610 178.150 -0.540 RESID 49 (P): CA 65.888 65.888 64.624 1.264 RESID 49 (P): CB 30.599 30.599 31.078 -0.479 RESID 50 (L): N 115.596 115.596 118.597 -3.001 RESID 50 (L): C 179.125 179.125 179.240 -0.115 RESID 50 (L): CA 57.195 57.195 57.452 -0.257 RESID 50 (L): CB 40.579 40.579 41.499 -0.920 RESID 50 (L): H 7.215 7.215 7.722 -0.507 RESID 51 (L): N 119.906 119.906 119.358 0.548 RESID 51 (L): C 178.812 178.812 178.516 0.296 RESID 51 (L): CA 57.402 57.402 58.212 -0.810 RESID 51 (L): CB 41.027 41.027 41.789 -0.762 RESID 51 (L): H 7.856 7.856 7.604 0.252 RESID 52 (L): N 117.980 117.980 118.116 -0.136 RESID 52 (L): C 178.655 178.655 179.563 -0.908 RESID 52 (L): CA 57.753 57.753 57.566 0.187 RESID 52 (L): CB 40.974 40.974 40.559 0.415 RESID 52 (L): H 7.965 7.965 7.371 0.594 RESID 53 (V): N 117.063 117.063 117.503 -0.440 RESID 53 (V): C 177.636 177.636 177.665 -0.029 RESID 53 (V): CA 66.302 66.302 65.859 0.444 RESID 53 (V): CB 30.877 30.877 30.696 0.181 RESID 53 (V): H 7.774 7.774 7.469 0.305 RESID 54 (R): N 118.439 118.439 119.747 -1.308 RESID 54 (R): C 178.263 178.263 177.748 0.515 RESID 54 (R): CA 58.230 58.230 59.207 -0.977 RESID 54 (R): CB 29.368 29.368 29.947 -0.579 RESID 54 (R): H 7.665 7.665 7.568 0.097 RESID 55 (L): N 117.888 117.888 117.906 -0.018 RESID 55 (L): C 177.649 177.649 179.163 -1.514 RESID 55 (L): CA 56.521 56.521 56.975 -0.454 RESID 55 (L): CB 42.097 42.097 41.968 0.129 RESID 55 (L): H 7.789 7.789 7.489 0.300 RESID 56 (L): N 116.146 116.146 118.379 -2.233 RESID 56 (L): C 176.930 176.930 178.299 -1.369 RESID 56 (L): CA 55.333 55.333 57.085 -1.752 RESID 56 (L): CB 41.990 41.990 41.821 0.169 RESID 56 (L): H 7.693 7.693 7.307 0.386 RESID 57 (R): N 118.897 118.897 120.151 -1.254 RESID 57 (R): C 173.795 173.795 176.042 -2.247 RESID 57 (R): CA 54.919 54.919 59.696 -4.777 RESID 57 (R): CB 29.153 29.153 28.557 0.596 RESID 57 (R): H 7.856 7.856 8.036 -0.180 RESID 58 (P): C 177.009 177.009 176.595 0.414 RESID 58 (P): CA 63.611 63.611 63.522 0.089 RESID 58 (P): CB 31.027 31.027 31.759 -0.732 RESID 59 (H): N 119.264 119.264 116.957 2.307 RESID 59 (H): C 175.520 175.520 173.942 1.578 RESID 59 (H): CA 56.574 56.574 57.063 -0.489 RESID 59 (H): CB 30.446 30.446 30.240 0.206 RESID 59 (H): H 8.375 8.375 7.988 0.387 RESID 60 (R): N 122.382 122.382 118.376 4.006 RESID 60 (R): C 175.598 175.598 174.544 1.054 RESID 60 (R): CA 55.751 55.751 55.874 -0.123 RESID 60 (R): CB 30.064 30.064 31.422 -1.358 RESID 60 (R): H 7.980 7.980 7.376 0.604 RESID 61 (A): N 125.041 125.041 126.597 -1.556 RESID 61 (A): C 177.401 177.401 177.354 0.047 RESID 61 (A): CA 52.228 52.228 53.450 -1.222 RESID 61 (A): CB 18.804 18.804 18.585 0.219 RESID 61 (A): H 8.320 8.320 8.629 -0.309 RESID 62 (L): N 121.281 121.281 120.046 1.235 RESID 62 (L): C 175.911 175.911 177.429 -1.518 RESID 62 (L): CA 54.919 54.919 53.915 1.004 RESID 62 (L): CB 41.657 41.657 40.478 1.179 RESID 62 (L): H 8.115 8.115 7.677 0.438 N HA C CA CB H RESID 3 (K): -0.320 ----- -0.623 0.433 -1.365 -0.033 RESID 4 (N): -2.171 ----- -1.617 -2.096 -0.019 0.180 RESID 5 (V): 0.173 ----- -0.200 -2.199 0.031 0.346 RESID 6 (I): 3.147 ----- -1.157 -1.222 -0.106 0.862 RESID 7 (V): 1.657 ----- -1.115 -1.700 0.506 -0.437 RESID 8 (L): 0.790 ----- -0.184 -1.710 -0.297 0.405 RESID 9 (N): 1.049 ----- -0.514 -1.070 0.681 0.558 RESID 10 (A): 1.855 ----- -0.844 -0.600 -0.391 0.779 RESID 11 (A): 0.052 ----- -0.123 -0.986 -0.145 0.387 RESID 12 (S): -1.593 ----- -0.637 -1.080 0.649 0.510 RESID 13 (A): 0.759 ----- -0.829 -1.220 0.413 0.305 RESID 14 (A): -0.463 ----- -0.628 -1.443 -0.119 0.283 RESID 15 (G): -0.892 ----- -1.413 -0.851 ----- 0.348 RESID 16 (N): -0.770 ----- -0.245 -0.474 0.209 0.653 RESID 17 (H): -2.309 ----- 1.493 -0.613 2.050 0.804 RESID 18 (G): -2.777 ----- 1.656 2.760 ----- 0.944 RESID 19 (F): -3.366 ----- 1.013 1.418 0.450 0.052 RESID 20 (F): 3.301 ----- -0.430 2.384 1.864 1.283 RESID 21 (W): -3.505 ----- 0.229 -1.050 -0.044 1.023 RESID 22 (G): -0.977 ----- -1.125 0.079 ----- 0.730 RESID 23 (L): -0.411 ----- 1.044 -0.586 -1.111 0.436 RESID 24 (L): 3.151 ----- -0.128 0.583 -0.729 0.928 RESID 25 (V): -0.094 ----- -0.735 0.577 -0.010 1.036 RESID 26 (V): -2.040 ----- -0.993 -0.240 -0.553 0.520 RESID 27 (T): -0.610 ----- 0.481 0.818 ----- -0.095 RESID 28 (L): 1.372 ----- -0.307 -0.346 -0.567 0.357 RESID 29 (A): -0.686 ----- -0.361 0.466 -0.463 1.016 RESID 30 (W): -0.670 ----- -0.619 -0.012 -0.485 0.623 RESID 31 (H): -2.220 ----- 0.266 -0.447 -0.291 0.016 RESID 32 (V): 1.221 ----- 0.390 0.485 -0.432 0.572 RESID 33 (K): -0.900 ----- -1.100 -1.129 -0.712 0.384 RESID 34 (G): 1.744 ----- -1.403 -0.588 ----- 0.088 RESID 35 (R): -4.086 ----- -1.622 -2.509 -0.298 0.081 RESID 36 (L): 0.000 ----- -1.917 -2.408 0.253 -0.374 RESID 37 (V): 0.489 ----- -1.583 -8.403 2.911 0.415 RESID 38 (P): ----- ----- -1.067 -1.794 -0.043 ----- RESID 39 (G): 2.015 ----- -1.387 -0.910 ----- 0.781 RESID 40 (A): -0.242 ----- 0.041 -0.911 -0.371 0.314 RESID 41 (T): 0.068 ----- 1.573 0.953 0.223 0.456 RESID 42 (Y): -6.245 ----- 2.182 2.590 0.189 0.653 RESID 43 (L): 0.193 ----- 0.844 1.449 -2.734 -0.368 RESID 44 (S): -1.390 ----- 1.133 1.189 1.352 -0.465 RESID 45 (L): -3.251 ----- -1.530 0.707 -0.839 -0.191 RESID 46 (G): -1.374 ----- -0.582 0.229 ----- -0.461 RESID 47 (V): -1.882 ----- 0.688 0.822 -1.823 0.108 RESID 48 (W): -3.300 ----- 0.077 -0.122 -0.352 -0.610 RESID 49 (P): ----- ----- -0.540 1.264 -0.479 ----- RESID 50 (L): -3.001 ----- -0.115 -0.257 -0.920 -0.507 RESID 51 (L): 0.548 ----- 0.296 -0.810 -0.762 0.252 RESID 52 (L): -0.136 ----- -0.908 0.187 0.415 0.594 RESID 53 (V): -0.440 ----- -0.029 0.444 0.181 0.305 RESID 54 (R): -1.308 ----- 0.515 -0.977 -0.579 0.097 RESID 55 (L): -0.018 ----- -1.514 -0.454 0.129 0.300 RESID 56 (L): -2.233 ----- -1.369 -1.752 0.169 0.386 RESID 57 (R): -1.254 ----- -2.247 -4.777 0.596 -0.180 RESID 58 (P): ----- ----- 0.414 0.089 -0.732 ----- RESID 59 (H): 2.307 ----- 1.578 -0.489 0.206 0.387 RESID 60 (R): 4.006 ----- 1.054 -0.123 -1.358 0.604 RESID 61 (A): -1.556 ----- 0.047 -1.222 0.219 -0.309 RESID 62 (L): 1.235 ----- -1.518 1.004 1.179 0.438 DATA CS_STAT_INFO N RMS: 2.033 ppm Count: 57 Average Difference: 0.480 +/- 1.993 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 61 Average Difference: 0.272 +/- 1.031 ppm DATA CS_STAT_INFO CA RMS: 1.711 ppm Count: 61 Average Difference: 0.459 +/- 1.662 ppm DATA CS_STAT_INFO CB RMS: 0.901 ppm Count: 54 Average Difference: 0.074 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 57 Average Difference: -0.326 +/- 0.442 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 178.731 -0.476 RESID 2 (A): CA 53.263 53.263 53.951 -0.688 RESID 2 (A): CB 18.411 18.411 19.286 -0.875 RESID 3 (K): N 119.081 119.081 118.716 0.365 RESID 3 (K): C 176.752 176.752 175.191 1.561 RESID 3 (K): CA 57.816 57.816 55.907 1.909 RESID 3 (K): CB 31.751 31.751 31.364 0.387 RESID 3 (K): H 8.607 8.607 8.346 0.261 RESID 4 (N): N 118.255 118.255 118.622 -0.367 RESID 4 (N): C 176.029 176.029 175.987 0.042 RESID 4 (N): CA 54.712 54.712 54.034 0.678 RESID 4 (N): CB 38.244 38.244 40.410 -2.166 RESID 4 (N): H 8.185 8.185 7.985 0.200 RESID 5 (V): N 119.998 119.998 121.462 -1.464 RESID 5 (V): C 177.259 177.259 177.642 -0.383 RESID 5 (V): CA 64.232 64.232 66.536 -2.304 RESID 5 (V): CB 31.524 31.524 31.469 0.055 RESID 5 (V): H 7.857 7.857 7.409 0.448 RESID 6 (I): N 122.474 122.474 118.880 3.594 RESID 6 (I): C 177.009 177.009 177.980 -0.971 RESID 6 (I): CA 63.400 63.400 64.678 -1.278 RESID 6 (I): CB 37.177 37.177 37.501 -0.324 RESID 6 (I): H 8.062 8.062 7.851 0.211 RESID 7 (V): N 120.915 120.915 119.632 1.283 RESID 7 (V): C 177.009 177.009 177.832 -0.823 RESID 7 (V): CA 65.017 65.017 66.313 -1.296 RESID 7 (V): CB 31.309 31.309 31.288 0.021 RESID 7 (V): H 7.993 7.993 7.520 0.473 RESID 8 (L): N 121.098 121.098 119.791 1.307 RESID 8 (L): C 178.655 178.655 178.717 -0.062 RESID 8 (L): CA 56.781 56.781 58.647 -1.866 RESID 8 (L): CB 41.010 41.010 41.380 -0.370 RESID 8 (L): H 8.061 8.061 7.735 0.326 RESID 9 (N): N 118.347 118.347 117.253 1.094 RESID 9 (N): C 176.695 176.695 177.148 -0.453 RESID 9 (N): CA 54.919 54.919 56.127 -1.208 RESID 9 (N): CB 38.674 38.674 38.161 0.513 RESID 9 (N): H 8.102 8.102 7.526 0.576 RESID 10 (A): N 124.124 124.124 122.092 2.032 RESID 10 (A): C 178.263 178.263 179.137 -0.874 RESID 10 (A): CA 54.505 54.505 55.020 -0.515 RESID 10 (A): CB 17.942 17.942 18.320 -0.378 RESID 10 (A): H 8.388 8.388 7.640 0.748 RESID 11 (A): N 119.814 119.814 119.608 0.206 RESID 11 (A): C 179.204 179.204 179.331 -0.127 RESID 11 (A): CA 54.298 54.298 55.153 -0.855 RESID 11 (A): CB 17.942 17.942 18.093 -0.151 RESID 11 (A): H 8.279 8.279 7.851 0.428 RESID 12 (S): N 113.303 113.303 115.152 -1.849 RESID 12 (S): C 175.873 175.873 176.412 -0.539 RESID 12 (S): CA 60.140 60.140 60.994 -0.854 RESID 12 (S): CB 63.221 63.221 62.226 0.995 RESID 12 (S): H 7.952 7.952 7.601 0.351 RESID 13 (A): N 124.308 124.308 123.609 0.699 RESID 13 (A): C 178.420 178.420 178.872 -0.452 RESID 13 (A): CA 53.470 53.470 54.632 -1.162 RESID 13 (A): CB 18.373 18.373 17.878 0.495 RESID 13 (A): H 7.924 7.924 7.440 0.484 RESID 14 (A): N 119.998 119.998 120.824 -0.826 RESID 14 (A): C 178.420 178.420 179.474 -1.054 RESID 14 (A): CA 53.263 53.263 54.018 -0.755 RESID 14 (A): CB 18.373 18.373 18.462 -0.090 RESID 14 (A): H 7.965 7.965 7.512 0.453 RESID 15 (G): N 105.417 105.417 107.215 -1.798 RESID 15 (G): C 174.422 174.422 175.832 -1.410 RESID 15 (G): CA 45.605 45.605 46.174 -0.569 RESID 15 (G): H 8.020 8.020 7.699 0.321 RESID 16 (N): N 118.989 118.989 119.429 -0.440 RESID 16 (N): C 175.598 175.598 176.073 -0.475 RESID 16 (N): CA 53.677 53.677 54.388 -0.711 RESID 16 (N): CB 38.621 38.621 38.994 -0.373 RESID 16 (N): H 8.156 8.156 7.538 0.618 RESID 17 (H): N 119.081 119.081 120.053 -0.972 RESID 17 (H): C 176.068 176.068 175.125 0.943 RESID 17 (H): CA 56.781 56.781 57.556 -0.775 RESID 17 (H): CB 29.942 29.942 28.161 1.781 RESID 17 (H): H 8.322 8.322 7.787 0.535 RESID 18 (G): N 109.543 109.543 111.350 -1.807 RESID 18 (G): C 175.206 175.206 173.990 1.216 RESID 18 (G): CA 47.054 47.054 44.943 2.111 RESID 18 (G): H 8.607 8.607 7.788 0.819 RESID 19 (F): N 120.640 120.640 121.980 -1.340 RESID 19 (F): C 176.695 176.695 176.690 0.005 RESID 19 (F): CA 60.507 60.507 59.621 0.886 RESID 19 (F): CB 38.638 38.638 39.332 -0.694 RESID 19 (F): H 8.716 8.716 8.740 -0.024 RESID 20 (F): N 118.989 118.989 118.711 0.278 RESID 20 (F): C 176.617 176.617 178.043 -1.426 RESID 20 (F): CA 61.334 61.334 61.505 -0.171 RESID 20 (F): CB 38.460 38.460 38.216 0.244 RESID 20 (F): H 8.143 8.143 7.930 0.213 RESID 21 (W): N 118.897 118.897 120.014 -1.117 RESID 21 (W): C 178.577 178.577 177.997 0.580 RESID 21 (W): CA 59.691 59.691 59.747 -0.056 RESID 21 (W): CB 29.636 29.636 29.478 0.158 RESID 21 (W): H 7.911 7.911 8.346 -0.435 RESID 22 (G): N 105.692 105.692 106.943 -1.251 RESID 22 (G): C 174.657 174.657 175.883 -1.226 RESID 22 (G): CA 47.261 47.261 46.796 0.465 RESID 22 (G): H 8.306 8.306 7.416 0.890 RESID 23 (L): N 121.557 121.557 121.809 -0.252 RESID 23 (L): C 179.752 179.752 178.585 1.167 RESID 23 (L): CA 57.402 57.402 57.663 -0.260 RESID 23 (L): CB 40.579 40.579 41.763 -1.184 RESID 23 (L): H 7.993 7.993 7.473 0.520 RESID 24 (L): N 122.382 122.382 119.128 3.254 RESID 24 (L): C 178.185 178.185 178.623 -0.438 RESID 24 (L): CA 58.437 58.437 57.818 0.619 RESID 24 (L): CB 40.439 40.439 41.277 -0.838 RESID 24 (L): H 8.047 8.047 7.219 0.828 RESID 25 (V): N 118.255 118.255 118.261 -0.006 RESID 25 (V): C 177.636 177.636 178.018 -0.382 RESID 25 (V): CA 67.129 67.129 66.227 0.902 RESID 25 (V): CB 30.813 30.813 31.047 -0.234 RESID 25 (V): H 8.102 8.102 7.170 0.932 RESID 26 (V): N 118.072 118.072 118.768 -0.696 RESID 26 (V): C 177.322 177.322 178.194 -0.872 RESID 26 (V): CA 66.686 66.686 66.454 0.231 RESID 26 (V): CB 30.653 30.653 30.931 -0.278 RESID 26 (V): H 8.088 8.088 7.291 0.797 RESID 27 (T): N 116.788 116.788 115.123 1.665 RESID 27 (T): C 177.322 177.322 176.859 0.463 RESID 27 (T): CA 67.750 67.750 66.347 1.403 RESID 27 (T): H 8.047 8.047 7.995 0.052 RESID 28 (L): N 122.932 122.932 122.465 0.467 RESID 28 (L): C 178.499 178.499 178.746 -0.247 RESID 28 (L): CA 58.230 58.230 58.512 -0.282 RESID 28 (L): CB 40.794 40.794 41.358 -0.565 RESID 28 (L): H 8.429 8.429 8.015 0.414 RESID 29 (A): N 121.190 121.190 121.851 -0.661 RESID 29 (A): C 178.890 178.890 180.223 -1.333 RESID 29 (A): CA 55.333 55.333 54.844 0.488 RESID 29 (A): CB 17.727 17.727 18.241 -0.514 RESID 29 (A): H 8.607 8.607 7.619 0.988 RESID 30 (W): N 118.622 118.622 119.745 -1.123 RESID 30 (W): C 178.420 178.420 178.796 -0.376 RESID 30 (W): CA 60.300 60.300 60.925 -0.625 RESID 30 (W): CB 28.937 28.937 29.390 -0.453 RESID 30 (W): H 8.538 8.538 7.855 0.683 RESID 31 (H): N 117.888 117.888 120.026 -2.138 RESID 31 (H): C 177.949 177.949 177.671 0.278 RESID 31 (H): CA 59.886 59.886 60.203 -0.317 RESID 31 (H): CB 30.015 30.015 30.544 -0.529 RESID 31 (H): H 8.238 8.238 7.962 0.276 RESID 32 (V): N 116.788 116.788 114.957 1.831 RESID 32 (V): C 177.401 177.401 176.947 0.454 RESID 32 (V): CA 64.853 64.853 64.632 0.221 RESID 32 (V): CB 30.877 30.877 31.178 -0.301 RESID 32 (V): H 8.429 8.429 7.806 0.623 RESID 33 (K): N 120.548 120.548 121.005 -0.457 RESID 33 (K): C 177.636 177.636 178.906 -1.270 RESID 33 (K): CA 58.851 58.851 59.769 -0.918 RESID 33 (K): CB 31.134 31.134 31.697 -0.562 RESID 33 (K): H 8.047 8.047 7.479 0.568 RESID 34 (G): N 106.701 106.701 104.658 2.043 RESID 34 (G): C 174.814 174.814 176.168 -1.354 RESID 34 (G): CA 46.019 46.019 46.414 -0.395 RESID 34 (G): H 7.938 7.938 7.795 0.143 RESID 35 (R): N 118.164 118.164 121.480 -3.316 RESID 35 (R): C 176.460 176.460 178.334 -1.874 RESID 35 (R): CA 55.954 55.954 58.639 -2.684 RESID 35 (R): CB 29.799 29.799 29.911 -0.112 RESID 35 (R): H 7.624 7.624 7.561 0.063 RESID 36 (L): N 118.897 118.897 119.547 -0.650 RESID 36 (L): C 176.539 176.539 178.348 -1.809 RESID 36 (L): CA 55.540 55.540 58.000 -2.460 RESID 36 (L): CB 42.303 42.303 41.973 0.330 RESID 36 (L): H 7.720 7.720 7.976 -0.256 RESID 37 (V): N 118.530 118.530 117.887 0.643 RESID 37 (V): C 173.804 173.804 175.423 -1.619 RESID 37 (V): CA 59.472 59.472 67.946 -8.474 RESID 37 (V): CB 31.722 31.722 28.826 2.896 RESID 37 (V): H 7.911 7.911 7.520 0.391 RESID 38 (P): C 177.636 177.636 178.623 -0.987 RESID 38 (P): CA 63.611 63.611 65.142 -1.531 RESID 38 (P): CB 31.093 31.093 31.306 -0.213 RESID 39 (G): N 109.268 109.268 106.939 2.329 RESID 39 (G): C 174.422 174.422 174.973 -0.551 RESID 39 (G): CA 45.192 45.192 46.202 -1.010 RESID 39 (G): H 8.525 8.525 7.684 0.841 RESID 40 (A): N 123.391 123.391 122.771 0.620 RESID 40 (A): C 178.028 178.028 177.642 0.386 RESID 40 (A): CA 52.642 52.642 53.864 -1.222 RESID 40 (A): CB 18.804 18.804 19.167 -0.363 RESID 40 (A): H 7.965 7.965 7.598 0.367 RESID 41 (T): N 113.028 113.028 111.886 1.142 RESID 41 (T): C 175.363 175.363 173.739 1.624 RESID 41 (T): CA 62.162 62.162 61.940 0.222 RESID 41 (T): CB 69.467 69.467 68.827 0.640 RESID 41 (T): H 8.115 8.115 7.530 0.585 RESID 42 (Y): N 121.373 121.373 125.333 -3.960 RESID 42 (Y): C 176.303 176.303 173.760 2.543 RESID 42 (Y): CA 59.473 59.473 56.874 2.599 RESID 42 (Y): CB 37.992 37.992 38.108 -0.116 RESID 42 (Y): H 8.429 8.429 7.537 0.892 RESID 43 (L): N 119.906 119.906 120.534 -0.628 RESID 43 (L): C 177.405 177.405 176.762 0.643 RESID 43 (L): CA 55.540 55.540 53.682 1.858 RESID 43 (L): CB 41.455 41.455 43.928 -2.474 RESID 43 (L): H 7.899 7.899 8.291 -0.392 RESID 44 (S): N 115.779 115.779 116.350 -0.571 RESID 44 (S): C 175.049 175.049 174.721 0.328 RESID 44 (S): CA 59.058 59.058 57.321 1.737 RESID 44 (S): CB 63.649 63.649 61.498 2.151 RESID 44 (S): H 7.979 7.979 8.314 -0.335 RESID 45 (L): N 122.199 122.199 126.122 -3.923 RESID 45 (L): C 177.322 177.322 178.850 -1.528 RESID 45 (L): CA 55.747 55.747 55.688 0.059 RESID 45 (L): CB 41.441 41.441 42.215 -0.774 RESID 45 (L): H 8.211 8.211 8.212 -0.001 RESID 46 (G): N 105.325 105.325 106.679 -1.354 RESID 46 (G): C 174.422 174.422 175.248 -0.826 RESID 46 (G): CA 45.812 45.812 46.517 -0.705 RESID 46 (G): H 8.129 8.129 8.448 -0.319 RESID 47 (V): N 117.063 117.063 119.492 -2.429 RESID 47 (V): C 177.087 177.087 176.905 0.182 RESID 47 (V): CA 62.783 62.783 63.469 -0.686 RESID 47 (V): CB 31.524 31.524 32.421 -0.897 RESID 47 (V): H 7.897 7.897 7.609 0.288 RESID 48 (W): N 121.465 121.465 121.627 -0.162 RESID 48 (W): C 175.284 175.284 175.551 -0.267 RESID 48 (W): CA 60.921 60.921 60.999 -0.078 RESID 48 (W): CB 27.644 27.644 27.628 0.016 RESID 48 (W): H 7.938 7.938 8.512 -0.574 RESID 49 (P): C 177.610 177.610 178.057 -0.447 RESID 49 (P): CA 65.888 65.888 64.608 1.280 RESID 49 (P): CB 30.599 30.599 31.348 -0.749 RESID 50 (L): N 115.596 115.596 119.051 -3.455 RESID 50 (L): C 179.125 179.125 179.248 -0.123 RESID 50 (L): CA 57.195 57.195 57.632 -0.437 RESID 50 (L): CB 40.579 40.579 41.801 -1.222 RESID 50 (L): H 7.215 7.215 7.845 -0.630 RESID 51 (L): N 119.906 119.906 118.833 1.073 RESID 51 (L): C 178.812 178.812 179.007 -0.195 RESID 51 (L): CA 57.402 57.402 57.960 -0.558 RESID 51 (L): CB 41.027 41.027 41.240 -0.213 RESID 51 (L): H 7.856 7.856 7.286 0.570 RESID 52 (L): N 117.980 117.980 118.935 -0.955 RESID 52 (L): C 178.655 178.655 178.875 -0.220 RESID 52 (L): CA 57.753 57.753 57.768 -0.015 RESID 52 (L): CB 40.974 40.974 41.348 -0.374 RESID 52 (L): H 7.965 7.965 7.151 0.814 RESID 53 (V): N 117.063 117.063 116.783 0.280 RESID 53 (V): C 177.636 177.636 177.356 0.280 RESID 53 (V): CA 66.302 66.302 65.939 0.363 RESID 53 (V): CB 30.877 30.877 31.148 -0.271 RESID 53 (V): H 7.774 7.774 7.554 0.220 RESID 54 (R): N 118.439 118.439 120.061 -1.622 RESID 54 (R): C 178.263 178.263 177.817 0.446 RESID 54 (R): CA 58.230 58.230 59.312 -1.082 RESID 54 (R): CB 29.368 29.368 29.873 -0.505 RESID 54 (R): H 7.665 7.665 7.529 0.136 RESID 55 (L): N 117.888 117.888 117.539 0.349 RESID 55 (L): C 177.649 177.649 179.066 -1.417 RESID 55 (L): CA 56.521 56.521 57.200 -0.679 RESID 55 (L): CB 42.097 42.097 41.880 0.217 RESID 55 (L): H 7.789 7.789 7.552 0.237 RESID 56 (L): N 116.146 116.146 117.936 -1.790 RESID 56 (L): C 176.930 176.930 179.037 -2.107 RESID 56 (L): CA 55.333 55.333 57.036 -1.703 RESID 56 (L): CB 41.990 41.990 41.481 0.509 RESID 56 (L): H 7.693 7.693 7.298 0.395 RESID 57 (R): N 118.897 118.897 120.602 -1.705 RESID 57 (R): C 173.795 173.795 176.041 -2.246 RESID 57 (R): CA 54.919 54.919 60.017 -5.098 RESID 57 (R): CB 29.153 29.153 28.933 0.220 RESID 57 (R): H 7.856 7.856 8.305 -0.449 RESID 58 (P): C 177.009 177.009 176.922 0.087 RESID 58 (P): CA 63.611 63.611 63.491 0.120 RESID 58 (P): CB 31.027 31.027 31.728 -0.701 RESID 59 (H): N 119.264 119.264 115.989 3.275 RESID 59 (H): C 175.520 175.520 174.991 0.529 RESID 59 (H): CA 56.574 56.574 57.528 -0.954 RESID 59 (H): CB 30.446 30.446 30.116 0.330 RESID 59 (H): H 8.375 8.375 8.204 0.171 RESID 60 (R): N 122.382 122.382 119.853 2.529 RESID 60 (R): C 175.598 175.598 175.883 -0.285 RESID 60 (R): CA 55.751 55.751 56.492 -0.742 RESID 60 (R): CB 30.064 30.064 31.372 -1.308 RESID 60 (R): H 7.980 7.980 8.454 -0.474 RESID 61 (A): N 125.041 125.041 122.631 2.410 RESID 61 (A): C 177.401 177.401 177.144 0.257 RESID 61 (A): CA 52.228 52.228 53.955 -1.727 RESID 61 (A): CB 18.804 18.804 16.868 1.936 RESID 61 (A): H 8.320 8.320 8.529 -0.209 RESID 62 (L): N 121.281 121.281 119.921 1.360 RESID 62 (L): C 175.911 175.911 176.825 -0.914 RESID 62 (L): CA 54.919 54.919 53.854 1.065 RESID 62 (L): CB 41.657 41.657 41.462 0.195 RESID 62 (L): H 8.115 8.115 8.064 0.051 N HA C CA CB H RESID 3 (K): 0.365 ----- 1.561 1.909 0.387 0.261 RESID 4 (N): -0.367 ----- 0.042 0.678 -2.166 0.200 RESID 5 (V): -1.464 ----- -0.383 -2.304 0.055 0.448 RESID 6 (I): 3.594 ----- -0.971 -1.278 -0.324 0.211 RESID 7 (V): 1.283 ----- -0.823 -1.296 0.021 0.473 RESID 8 (L): 1.307 ----- -0.062 -1.866 -0.370 0.326 RESID 9 (N): 1.094 ----- -0.453 -1.208 0.513 0.576 RESID 10 (A): 2.032 ----- -0.874 -0.515 -0.378 0.748 RESID 11 (A): 0.206 ----- -0.127 -0.855 -0.151 0.428 RESID 12 (S): -1.849 ----- -0.539 -0.854 0.995 0.351 RESID 13 (A): 0.699 ----- -0.452 -1.162 0.495 0.484 RESID 14 (A): -0.826 ----- -1.054 -0.755 -0.090 0.453 RESID 15 (G): -1.798 ----- -1.410 -0.569 ----- 0.321 RESID 16 (N): -0.440 ----- -0.475 -0.711 -0.373 0.618 RESID 17 (H): -0.972 ----- 0.943 -0.775 1.781 0.535 RESID 18 (G): -1.807 ----- 1.216 2.111 ----- 0.819 RESID 19 (F): -1.340 ----- 0.005 0.886 -0.694 -0.024 RESID 20 (F): 0.278 ----- -1.426 -0.171 0.244 0.213 RESID 21 (W): -1.117 ----- 0.580 -0.056 0.158 -0.435 RESID 22 (G): -1.251 ----- -1.226 0.465 ----- 0.890 RESID 23 (L): -0.252 ----- 1.167 -0.260 -1.184 0.520 RESID 24 (L): 3.254 ----- -0.438 0.619 -0.838 0.828 RESID 25 (V): -0.006 ----- -0.382 0.902 -0.234 0.932 RESID 26 (V): -0.696 ----- -0.872 0.231 -0.278 0.797 RESID 27 (T): 1.665 ----- 0.463 1.403 ----- 0.052 RESID 28 (L): 0.467 ----- -0.247 -0.282 -0.565 0.414 RESID 29 (A): -0.661 ----- -1.333 0.488 -0.514 0.988 RESID 30 (W): -1.123 ----- -0.376 -0.625 -0.453 0.683 RESID 31 (H): -2.138 ----- 0.278 -0.317 -0.529 0.276 RESID 32 (V): 1.831 ----- 0.454 0.221 -0.301 0.623 RESID 33 (K): -0.457 ----- -1.270 -0.918 -0.562 0.568 RESID 34 (G): 2.043 ----- -1.354 -0.395 ----- 0.143 RESID 35 (R): -3.316 ----- -1.874 -2.684 -0.112 0.063 RESID 36 (L): -0.650 ----- -1.809 -2.460 0.330 -0.256 RESID 37 (V): 0.643 ----- -1.619 -8.474 2.896 0.391 RESID 38 (P): ----- ----- -0.987 -1.531 -0.213 ----- RESID 39 (G): 2.329 ----- -0.551 -1.010 ----- 0.841 RESID 40 (A): 0.620 ----- 0.386 -1.222 -0.363 0.367 RESID 41 (T): 1.142 ----- 1.624 0.222 0.640 0.585 RESID 42 (Y): -3.960 ----- 2.543 2.599 -0.116 0.892 RESID 43 (L): -0.628 ----- 0.643 1.858 -2.474 -0.392 RESID 44 (S): -0.571 ----- 0.328 1.737 2.151 -0.335 RESID 45 (L): -3.923 ----- -1.528 0.059 -0.774 -0.001 RESID 46 (G): -1.354 ----- -0.826 -0.705 ----- -0.319 RESID 47 (V): -2.429 ----- 0.182 -0.686 -0.897 0.288 RESID 48 (W): -0.162 ----- -0.267 -0.078 0.016 -0.574 RESID 49 (P): ----- ----- -0.447 1.280 -0.749 ----- RESID 50 (L): -3.455 ----- -0.123 -0.437 -1.222 -0.630 RESID 51 (L): 1.073 ----- -0.195 -0.558 -0.213 0.570 RESID 52 (L): -0.955 ----- -0.220 -0.015 -0.374 0.814 RESID 53 (V): 0.280 ----- 0.280 0.363 -0.271 0.220 RESID 54 (R): -1.622 ----- 0.446 -1.082 -0.505 0.136 RESID 55 (L): 0.349 ----- -1.417 -0.679 0.217 0.237 RESID 56 (L): -1.790 ----- -2.107 -1.703 0.509 0.395 RESID 57 (R): -1.705 ----- -2.246 -5.098 0.220 -0.449 RESID 58 (P): ----- ----- 0.087 0.120 -0.701 ----- RESID 59 (H): 3.275 ----- 0.529 -0.954 0.330 0.171 RESID 60 (R): 2.529 ----- -0.285 -0.742 -1.308 -0.474 RESID 61 (A): 2.410 ----- 0.257 -1.727 1.936 -0.209 RESID 62 (L): 1.360 ----- -0.914 1.065 0.195 0.051 DATA CS_STAT_INFO N RMS: 1.754 ppm Count: 57 Average Difference: 0.157 +/- 1.762 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 61 Average Difference: 0.335 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 61 Average Difference: 0.500 +/- 1.639 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 54 Average Difference: 0.131 +/- 0.916 ppm DATA CS_STAT_INFO HN RMS: 0.510 ppm Count: 57 Average Difference: -0.300 +/- 0.416 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 177.632 0.623 RESID 2 (A): CA 53.263 53.263 53.607 -0.344 RESID 2 (A): CB 18.411 18.411 19.056 -0.645 RESID 3 (K): N 119.081 119.081 115.499 3.582 RESID 3 (K): C 176.752 176.752 175.837 0.915 RESID 3 (K): CA 57.816 57.816 56.706 1.111 RESID 3 (K): CB 31.751 31.751 33.440 -1.689 RESID 3 (K): H 8.607 8.607 8.121 0.486 RESID 4 (N): N 118.255 118.255 120.094 -1.839 RESID 4 (N): C 176.029 176.029 174.962 1.067 RESID 4 (N): CA 54.712 54.712 53.958 0.754 RESID 4 (N): CB 38.244 38.244 37.289 0.955 RESID 4 (N): H 8.185 8.185 8.779 -0.594 RESID 5 (V): N 119.998 119.998 114.373 5.625 RESID 5 (V): C 177.259 177.259 176.617 0.642 RESID 5 (V): CA 64.232 64.232 63.863 0.369 RESID 5 (V): CB 31.524 31.524 32.072 -0.548 RESID 5 (V): H 7.857 7.857 8.053 -0.196 RESID 6 (I): N 122.474 122.474 122.245 0.229 RESID 6 (I): C 177.009 177.009 177.771 -0.762 RESID 6 (I): CA 63.400 63.400 65.267 -1.867 RESID 6 (I): CB 37.177 37.177 37.620 -0.443 RESID 6 (I): H 8.062 8.062 7.688 0.374 RESID 7 (V): N 120.915 120.915 120.180 0.735 RESID 7 (V): C 177.009 177.009 177.281 -0.272 RESID 7 (V): CA 65.017 65.017 66.881 -1.864 RESID 7 (V): CB 31.309 31.309 31.901 -0.592 RESID 7 (V): H 7.993 7.993 7.493 0.500 RESID 8 (L): N 121.098 121.098 119.235 1.863 RESID 8 (L): C 178.655 178.655 179.001 -0.346 RESID 8 (L): CA 56.781 56.781 57.992 -1.211 RESID 8 (L): CB 41.010 41.010 41.326 -0.316 RESID 8 (L): H 8.061 8.061 7.242 0.819 RESID 9 (N): N 118.347 118.347 117.623 0.724 RESID 9 (N): C 176.695 176.695 177.228 -0.533 RESID 9 (N): CA 54.919 54.919 56.117 -1.198 RESID 9 (N): CB 38.674 38.674 38.214 0.460 RESID 9 (N): H 8.102 8.102 7.702 0.400 RESID 10 (A): N 124.124 124.124 122.028 2.096 RESID 10 (A): C 178.263 178.263 179.428 -1.165 RESID 10 (A): CA 54.505 54.505 54.975 -0.470 RESID 10 (A): CB 17.942 17.942 18.121 -0.179 RESID 10 (A): H 8.388 8.388 7.764 0.624 RESID 11 (A): N 119.814 119.814 120.484 -0.670 RESID 11 (A): C 179.204 179.204 179.527 -0.323 RESID 11 (A): CA 54.298 54.298 54.984 -0.686 RESID 11 (A): CB 17.942 17.942 17.868 0.074 RESID 11 (A): H 8.279 8.279 7.850 0.429 RESID 12 (S): N 113.303 113.303 114.411 -1.108 RESID 12 (S): C 175.873 175.873 176.480 -0.607 RESID 12 (S): CA 60.140 60.140 61.018 -0.878 RESID 12 (S): CB 63.221 63.221 62.890 0.331 RESID 12 (S): H 7.952 7.952 7.601 0.351 RESID 13 (A): N 124.308 124.308 123.414 0.894 RESID 13 (A): C 178.420 178.420 179.190 -0.770 RESID 13 (A): CA 53.470 53.470 54.848 -1.378 RESID 13 (A): CB 18.373 18.373 18.131 0.242 RESID 13 (A): H 7.924 7.924 7.675 0.249 RESID 14 (A): N 119.998 119.998 120.752 -0.754 RESID 14 (A): C 178.420 178.420 179.170 -0.750 RESID 14 (A): CA 53.263 53.263 54.832 -1.569 RESID 14 (A): CB 18.373 18.373 18.408 -0.035 RESID 14 (A): H 7.965 7.965 7.620 0.345 RESID 15 (G): N 105.417 105.417 105.986 -0.569 RESID 15 (G): C 174.422 174.422 175.901 -1.479 RESID 15 (G): CA 45.605 45.605 46.568 -0.963 RESID 15 (G): H 8.020 8.020 7.616 0.404 RESID 16 (N): N 118.989 118.989 117.987 1.002 RESID 16 (N): C 175.598 175.598 175.786 -0.188 RESID 16 (N): CA 53.677 53.677 54.144 -0.467 RESID 16 (N): CB 38.621 38.621 38.191 0.430 RESID 16 (N): H 8.156 8.156 7.457 0.699 RESID 17 (H): N 119.081 119.081 121.705 -2.624 RESID 17 (H): C 176.068 176.068 174.654 1.414 RESID 17 (H): CA 56.781 56.781 57.645 -0.864 RESID 17 (H): CB 29.942 29.942 28.965 0.977 RESID 17 (H): H 8.322 8.322 7.602 0.720 RESID 18 (G): N 109.543 109.543 113.293 -3.750 RESID 18 (G): C 175.206 175.206 174.096 1.110 RESID 18 (G): CA 47.054 47.054 44.941 2.113 RESID 18 (G): H 8.607 8.607 7.624 0.983 RESID 19 (F): N 120.640 120.640 125.225 -4.585 RESID 19 (F): C 176.695 176.695 175.141 1.554 RESID 19 (F): CA 60.507 60.507 60.617 -0.110 RESID 19 (F): CB 38.638 38.638 39.149 -0.511 RESID 19 (F): H 8.716 8.716 8.602 0.114 RESID 20 (F): N 118.989 118.989 116.770 2.219 RESID 20 (F): C 176.617 176.617 177.692 -1.075 RESID 20 (F): CA 61.334 61.334 61.336 -0.001 RESID 20 (F): CB 38.460 38.460 38.368 0.092 RESID 20 (F): H 8.143 8.143 8.172 -0.029 RESID 21 (W): N 118.897 118.897 120.849 -1.952 RESID 21 (W): C 178.577 178.577 178.294 0.283 RESID 21 (W): CA 59.691 59.691 59.609 0.082 RESID 21 (W): CB 29.636 29.636 30.017 -0.381 RESID 21 (W): H 7.911 7.911 8.870 -0.959 RESID 22 (G): N 105.692 105.692 106.776 -1.084 RESID 22 (G): C 174.657 174.657 175.641 -0.984 RESID 22 (G): CA 47.261 47.261 46.908 0.353 RESID 22 (G): H 8.306 8.306 7.696 0.610 RESID 23 (L): N 121.557 121.557 121.219 0.338 RESID 23 (L): C 179.752 179.752 178.982 0.770 RESID 23 (L): CA 57.402 57.402 56.992 0.410 RESID 23 (L): CB 40.579 40.579 41.512 -0.933 RESID 23 (L): H 7.993 7.993 7.308 0.685 RESID 24 (L): N 122.382 122.382 120.509 1.873 RESID 24 (L): C 178.185 178.185 178.483 -0.298 RESID 24 (L): CA 58.437 58.437 57.426 1.011 RESID 24 (L): CB 40.439 40.439 41.099 -0.660 RESID 24 (L): H 8.047 8.047 7.093 0.954 RESID 25 (V): N 118.255 118.255 118.505 -0.250 RESID 25 (V): C 177.636 177.636 178.085 -0.449 RESID 25 (V): CA 67.129 67.129 66.900 0.229 RESID 25 (V): CB 30.813 30.813 31.229 -0.416 RESID 25 (V): H 8.102 8.102 7.039 1.063 RESID 26 (V): N 118.072 118.072 118.969 -0.897 RESID 26 (V): C 177.322 177.322 177.856 -0.534 RESID 26 (V): CA 66.686 66.686 66.850 -0.164 RESID 26 (V): CB 30.653 30.653 31.495 -0.842 RESID 26 (V): H 8.088 8.088 7.355 0.733 RESID 27 (T): N 116.788 116.788 114.966 1.822 RESID 27 (T): C 177.322 177.322 176.620 0.702 RESID 27 (T): CA 67.750 67.750 66.179 1.571 RESID 27 (T): H 8.047 8.047 8.083 -0.036 RESID 28 (L): N 122.932 122.932 122.940 -0.008 RESID 28 (L): C 178.499 178.499 177.880 0.619 RESID 28 (L): CA 58.230 58.230 57.729 0.501 RESID 28 (L): CB 40.794 40.794 41.450 -0.656 RESID 28 (L): H 8.429 8.429 7.832 0.597 RESID 29 (A): N 121.190 121.190 121.957 -0.767 RESID 29 (A): C 178.890 178.890 179.479 -0.589 RESID 29 (A): CA 55.333 55.333 54.886 0.447 RESID 29 (A): CB 17.727 17.727 18.218 -0.491 RESID 29 (A): H 8.607 8.607 7.622 0.985 RESID 30 (W): N 118.622 118.622 119.422 -0.800 RESID 30 (W): C 178.420 178.420 178.866 -0.446 RESID 30 (W): CA 60.300 60.300 60.662 -0.362 RESID 30 (W): CB 28.937 28.937 29.494 -0.557 RESID 30 (W): H 8.538 8.538 7.982 0.556 RESID 31 (H): N 117.888 117.888 120.028 -2.140 RESID 31 (H): C 177.949 177.949 177.619 0.330 RESID 31 (H): CA 59.886 59.886 60.248 -0.362 RESID 31 (H): CB 30.015 30.015 30.472 -0.457 RESID 31 (H): H 8.238 8.238 8.135 0.103 RESID 32 (V): N 116.788 116.788 115.098 1.690 RESID 32 (V): C 177.401 177.401 177.027 0.374 RESID 32 (V): CA 64.853 64.853 64.714 0.139 RESID 32 (V): CB 30.877 30.877 31.181 -0.304 RESID 32 (V): H 8.429 8.429 7.728 0.701 RESID 33 (K): N 120.548 120.548 121.024 -0.476 RESID 33 (K): C 177.636 177.636 178.943 -1.307 RESID 33 (K): CA 58.851 58.851 59.880 -1.029 RESID 33 (K): CB 31.134 31.134 31.714 -0.580 RESID 33 (K): H 8.047 8.047 7.532 0.515 RESID 34 (G): N 106.701 106.701 104.834 1.867 RESID 34 (G): C 174.814 174.814 176.125 -1.311 RESID 34 (G): CA 46.019 46.019 46.446 -0.427 RESID 34 (G): H 7.938 7.938 7.878 0.060 RESID 35 (R): N 118.164 118.164 121.509 -3.345 RESID 35 (R): C 176.460 176.460 178.356 -1.896 RESID 35 (R): CA 55.954 55.954 58.636 -2.682 RESID 35 (R): CB 29.799 29.799 30.003 -0.204 RESID 35 (R): H 7.624 7.624 7.454 0.170 RESID 36 (L): N 118.897 118.897 119.951 -1.054 RESID 36 (L): C 176.539 176.539 178.327 -1.788 RESID 36 (L): CA 55.540 55.540 57.927 -2.387 RESID 36 (L): CB 42.303 42.303 41.990 0.313 RESID 36 (L): H 7.720 7.720 8.182 -0.462 RESID 37 (V): N 118.530 118.530 117.644 0.886 RESID 37 (V): C 173.804 173.804 175.710 -1.906 RESID 37 (V): CA 59.472 59.472 67.251 -7.779 RESID 37 (V): CB 31.722 31.722 28.427 3.295 RESID 37 (V): H 7.911 7.911 7.519 0.392 RESID 38 (P): C 177.636 177.636 178.622 -0.986 RESID 38 (P): CA 63.611 63.611 65.058 -1.448 RESID 38 (P): CB 31.093 31.093 31.323 -0.230 RESID 39 (G): N 109.268 109.268 107.027 2.241 RESID 39 (G): C 174.422 174.422 175.686 -1.264 RESID 39 (G): CA 45.192 45.192 45.961 -0.769 RESID 39 (G): H 8.525 8.525 7.897 0.628 RESID 40 (A): N 123.391 123.391 124.317 -0.926 RESID 40 (A): C 178.028 178.028 178.166 -0.138 RESID 40 (A): CA 52.642 52.642 53.625 -0.983 RESID 40 (A): CB 18.804 18.804 18.871 -0.067 RESID 40 (A): H 7.965 7.965 7.584 0.381 RESID 41 (T): N 113.028 113.028 113.272 -0.244 RESID 41 (T): C 175.363 175.363 173.675 1.688 RESID 41 (T): CA 62.162 62.162 63.270 -1.108 RESID 41 (T): CB 69.467 69.467 67.916 1.551 RESID 41 (T): H 8.115 8.115 7.555 0.560 RESID 42 (Y): N 121.373 121.373 123.653 -2.280 RESID 42 (Y): C 176.303 176.303 174.169 2.134 RESID 42 (Y): CA 59.473 59.473 57.108 2.365 RESID 42 (Y): CB 37.992 37.992 38.237 -0.245 RESID 42 (Y): H 8.429 8.429 7.571 0.858 RESID 43 (L): N 119.906 119.906 123.693 -3.787 RESID 43 (L): C 177.405 177.405 176.056 1.349 RESID 43 (L): CA 55.540 55.540 55.588 -0.048 RESID 43 (L): CB 41.455 41.455 42.746 -1.291 RESID 43 (L): H 7.899 7.899 8.462 -0.563 RESID 44 (S): N 115.779 115.779 114.147 1.632 RESID 44 (S): C 175.049 175.049 174.062 0.987 RESID 44 (S): CA 59.058 59.058 57.812 1.246 RESID 44 (S): CB 63.649 63.649 63.948 -0.299 RESID 44 (S): H 7.979 7.979 8.217 -0.238 RESID 45 (L): N 122.199 122.199 127.527 -5.328 RESID 45 (L): C 177.322 177.322 178.601 -1.279 RESID 45 (L): CA 55.747 55.747 55.096 0.651 RESID 45 (L): CB 41.441 41.441 41.655 -0.214 RESID 45 (L): H 8.211 8.211 8.954 -0.743 RESID 46 (G): N 105.325 105.325 108.522 -3.197 RESID 46 (G): C 174.422 174.422 175.152 -0.730 RESID 46 (G): CA 45.812 45.812 45.338 0.474 RESID 46 (G): H 8.129 8.129 8.403 -0.274 RESID 47 (V): N 117.063 117.063 116.105 0.958 RESID 47 (V): C 177.087 177.087 176.419 0.668 RESID 47 (V): CA 62.783 62.783 62.451 0.332 RESID 47 (V): CB 31.524 31.524 32.754 -1.230 RESID 47 (V): H 7.897 7.897 7.642 0.255 RESID 48 (W): N 121.465 121.465 124.939 -3.474 RESID 48 (W): C 175.284 175.284 175.466 -0.182 RESID 48 (W): CA 60.921 60.921 61.766 -0.845 RESID 48 (W): CB 27.644 27.644 27.445 0.199 RESID 48 (W): H 7.938 7.938 8.608 -0.670 RESID 49 (P): C 177.610 177.610 178.434 -0.824 RESID 49 (P): CA 65.888 65.888 64.975 0.913 RESID 49 (P): CB 30.599 30.599 31.615 -1.016 RESID 50 (L): N 115.596 115.596 119.626 -4.030 RESID 50 (L): C 179.125 179.125 179.195 -0.070 RESID 50 (L): CA 57.195 57.195 57.390 -0.195 RESID 50 (L): CB 40.579 40.579 41.108 -0.529 RESID 50 (L): H 7.215 7.215 8.020 -0.805 RESID 51 (L): N 119.906 119.906 119.432 0.474 RESID 51 (L): C 178.812 178.812 178.720 0.092 RESID 51 (L): CA 57.402 57.402 58.115 -0.713 RESID 51 (L): CB 41.027 41.027 41.695 -0.668 RESID 51 (L): H 7.856 7.856 7.611 0.245 RESID 52 (L): N 117.980 117.980 118.657 -0.677 RESID 52 (L): C 178.655 178.655 179.234 -0.579 RESID 52 (L): CA 57.753 57.753 57.879 -0.126 RESID 52 (L): CB 40.974 40.974 41.248 -0.274 RESID 52 (L): H 7.965 7.965 7.490 0.475 RESID 53 (V): N 117.063 117.063 118.781 -1.718 RESID 53 (V): C 177.636 177.636 178.042 -0.406 RESID 53 (V): CA 66.302 66.302 66.188 0.114 RESID 53 (V): CB 30.877 30.877 30.921 -0.044 RESID 53 (V): H 7.774 7.774 8.057 -0.283 RESID 54 (R): N 118.439 118.439 119.760 -1.321 RESID 54 (R): C 178.263 178.263 178.204 0.059 RESID 54 (R): CA 58.230 58.230 59.400 -1.170 RESID 54 (R): CB 29.368 29.368 29.968 -0.600 RESID 54 (R): H 7.665 7.665 7.797 -0.132 RESID 55 (L): N 117.888 117.888 117.911 -0.023 RESID 55 (L): C 177.649 177.649 179.175 -1.526 RESID 55 (L): CA 56.521 56.521 57.225 -0.704 RESID 55 (L): CB 42.097 42.097 41.699 0.398 RESID 55 (L): H 7.789 7.789 7.572 0.217 RESID 56 (L): N 116.146 116.146 117.516 -1.370 RESID 56 (L): C 176.930 176.930 179.054 -2.124 RESID 56 (L): CA 55.333 55.333 56.831 -1.498 RESID 56 (L): CB 41.990 41.990 40.943 1.048 RESID 56 (L): H 7.693 7.693 7.339 0.354 RESID 57 (R): N 118.897 118.897 120.147 -1.250 RESID 57 (R): C 173.795 173.795 176.064 -2.269 RESID 57 (R): CA 54.919 54.919 59.544 -4.625 RESID 57 (R): CB 29.153 29.153 29.021 0.132 RESID 57 (R): H 7.856 7.856 8.209 -0.353 RESID 58 (P): C 177.009 177.009 176.628 0.381 RESID 58 (P): CA 63.611 63.611 63.545 0.066 RESID 58 (P): CB 31.027 31.027 31.782 -0.755 RESID 59 (H): N 119.264 119.264 116.693 2.571 RESID 59 (H): C 175.520 175.520 174.003 1.517 RESID 59 (H): CA 56.574 56.574 56.597 -0.023 RESID 59 (H): CB 30.446 30.446 30.392 0.054 RESID 59 (H): H 8.375 8.375 8.079 0.296 RESID 60 (R): N 122.382 122.382 119.357 3.025 RESID 60 (R): C 175.598 175.598 174.535 1.063 RESID 60 (R): CA 55.751 55.751 55.856 -0.105 RESID 60 (R): CB 30.064 30.064 31.669 -1.605 RESID 60 (R): H 7.980 7.980 7.758 0.222 RESID 61 (A): N 125.041 125.041 126.653 -1.612 RESID 61 (A): C 177.401 177.401 177.818 -0.417 RESID 61 (A): CA 52.228 52.228 52.738 -0.510 RESID 61 (A): CB 18.804 18.804 18.716 0.088 RESID 61 (A): H 8.320 8.320 8.717 -0.397 RESID 62 (L): N 121.281 121.281 119.343 1.938 RESID 62 (L): C 175.911 175.911 177.147 -1.236 RESID 62 (L): CA 54.919 54.919 54.079 0.840 RESID 62 (L): CB 41.657 41.657 40.870 0.787 RESID 62 (L): H 8.115 8.115 8.069 0.046 N HA C CA CB H RESID 3 (K): 3.582 ----- 0.915 1.111 -1.689 0.486 RESID 4 (N): -1.839 ----- 1.067 0.754 0.955 -0.594 RESID 5 (V): 5.625 ----- 0.642 0.369 -0.548 -0.196 RESID 6 (I): 0.229 ----- -0.762 -1.867 -0.443 0.374 RESID 7 (V): 0.735 ----- -0.272 -1.864 -0.592 0.500 RESID 8 (L): 1.863 ----- -0.346 -1.211 -0.316 0.819 RESID 9 (N): 0.724 ----- -0.533 -1.198 0.460 0.400 RESID 10 (A): 2.096 ----- -1.165 -0.470 -0.179 0.624 RESID 11 (A): -0.670 ----- -0.323 -0.686 0.074 0.429 RESID 12 (S): -1.108 ----- -0.607 -0.878 0.331 0.351 RESID 13 (A): 0.894 ----- -0.770 -1.378 0.242 0.249 RESID 14 (A): -0.754 ----- -0.750 -1.569 -0.035 0.345 RESID 15 (G): -0.569 ----- -1.479 -0.963 ----- 0.404 RESID 16 (N): 1.002 ----- -0.188 -0.467 0.430 0.699 RESID 17 (H): -2.624 ----- 1.414 -0.864 0.977 0.720 RESID 18 (G): -3.750 ----- 1.110 2.113 ----- 0.983 RESID 19 (F): -4.585 ----- 1.554 -0.110 -0.511 0.114 RESID 20 (F): 2.219 ----- -1.075 -0.001 0.092 -0.029 RESID 21 (W): -1.952 ----- 0.283 0.082 -0.381 -0.959 RESID 22 (G): -1.084 ----- -0.984 0.353 ----- 0.610 RESID 23 (L): 0.338 ----- 0.770 0.410 -0.933 0.685 RESID 24 (L): 1.873 ----- -0.298 1.011 -0.660 0.954 RESID 25 (V): -0.250 ----- -0.449 0.229 -0.416 1.063 RESID 26 (V): -0.897 ----- -0.534 -0.164 -0.842 0.733 RESID 27 (T): 1.822 ----- 0.702 1.571 ----- -0.036 RESID 28 (L): -0.008 ----- 0.619 0.501 -0.656 0.597 RESID 29 (A): -0.767 ----- -0.589 0.447 -0.491 0.985 RESID 30 (W): -0.800 ----- -0.446 -0.362 -0.557 0.556 RESID 31 (H): -2.140 ----- 0.330 -0.362 -0.457 0.103 RESID 32 (V): 1.690 ----- 0.374 0.139 -0.304 0.701 RESID 33 (K): -0.476 ----- -1.307 -1.029 -0.580 0.515 RESID 34 (G): 1.867 ----- -1.311 -0.427 ----- 0.060 RESID 35 (R): -3.345 ----- -1.896 -2.682 -0.204 0.170 RESID 36 (L): -1.054 ----- -1.788 -2.387 0.313 -0.462 RESID 37 (V): 0.886 ----- -1.906 -7.779 3.295 0.392 RESID 38 (P): ----- ----- -0.986 -1.448 -0.230 ----- RESID 39 (G): 2.241 ----- -1.264 -0.769 ----- 0.628 RESID 40 (A): -0.926 ----- -0.138 -0.983 -0.067 0.381 RESID 41 (T): -0.244 ----- 1.688 -1.108 1.551 0.560 RESID 42 (Y): -2.280 ----- 2.134 2.365 -0.245 0.858 RESID 43 (L): -3.787 ----- 1.349 -0.048 -1.291 -0.563 RESID 44 (S): 1.632 ----- 0.987 1.246 -0.299 -0.238 RESID 45 (L): -5.328 ----- -1.279 0.651 -0.214 -0.743 RESID 46 (G): -3.197 ----- -0.730 0.474 ----- -0.274 RESID 47 (V): 0.958 ----- 0.668 0.332 -1.230 0.255 RESID 48 (W): -3.474 ----- -0.182 -0.845 0.199 -0.670 RESID 49 (P): ----- ----- -0.824 0.913 -1.016 ----- RESID 50 (L): -4.030 ----- -0.070 -0.195 -0.529 -0.805 RESID 51 (L): 0.474 ----- 0.092 -0.713 -0.668 0.245 RESID 52 (L): -0.677 ----- -0.579 -0.126 -0.274 0.475 RESID 53 (V): -1.718 ----- -0.406 0.114 -0.044 -0.283 RESID 54 (R): -1.321 ----- 0.059 -1.170 -0.600 -0.132 RESID 55 (L): -0.023 ----- -1.526 -0.704 0.398 0.217 RESID 56 (L): -1.370 ----- -2.124 -1.498 1.048 0.354 RESID 57 (R): -1.250 ----- -2.269 -4.625 0.132 -0.353 RESID 58 (P): ----- ----- 0.381 0.066 -0.755 ----- RESID 59 (H): 2.571 ----- 1.517 -0.023 0.054 0.296 RESID 60 (R): 3.025 ----- 1.063 -0.105 -1.605 0.222 RESID 61 (A): -1.612 ----- -0.417 -0.510 0.088 -0.397 RESID 62 (L): 1.938 ----- -1.236 0.840 0.787 0.046 DATA CS_STAT_INFO N RMS: 2.190 ppm Count: 57 Average Difference: 0.344 +/- 2.182 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.052 ppm Count: 61 Average Difference: 0.221 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 61 Average Difference: 0.456 +/- 1.483 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 54 Average Difference: 0.168 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 57 Average Difference: -0.236 +/- 0.493 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 177.272 0.983 RESID 2 (A): CA 53.263 53.263 52.714 0.549 RESID 2 (A): CB 18.411 18.411 18.889 -0.478 RESID 3 (K): N 119.081 119.081 117.264 1.817 RESID 3 (K): C 176.752 176.752 176.434 0.318 RESID 3 (K): CA 57.816 57.816 56.930 0.886 RESID 3 (K): CB 31.751 31.751 32.819 -1.068 RESID 3 (K): H 8.607 8.607 8.108 0.499 RESID 4 (N): N 118.255 118.255 119.203 -0.948 RESID 4 (N): C 176.029 176.029 177.149 -1.120 RESID 4 (N): CA 54.712 54.712 56.039 -1.327 RESID 4 (N): CB 38.244 38.244 38.031 0.213 RESID 4 (N): H 8.185 8.185 8.680 -0.495 RESID 5 (V): N 119.998 119.998 119.763 0.235 RESID 5 (V): C 177.259 177.259 177.743 -0.484 RESID 5 (V): CA 64.232 64.232 65.970 -1.738 RESID 5 (V): CB 31.524 31.524 31.031 0.493 RESID 5 (V): H 7.857 7.857 7.573 0.284 RESID 6 (I): N 122.474 122.474 119.527 2.947 RESID 6 (I): C 177.009 177.009 178.419 -1.410 RESID 6 (I): CA 63.400 63.400 64.698 -1.298 RESID 6 (I): CB 37.177 37.177 37.420 -0.243 RESID 6 (I): H 8.062 8.062 7.149 0.913 RESID 7 (V): N 120.915 120.915 119.383 1.532 RESID 7 (V): C 177.009 177.009 178.164 -1.155 RESID 7 (V): CA 65.017 65.017 66.764 -1.747 RESID 7 (V): CB 31.309 31.309 30.818 0.491 RESID 7 (V): H 7.993 7.993 8.417 -0.424 RESID 8 (L): N 121.098 121.098 119.947 1.151 RESID 8 (L): C 178.655 178.655 178.784 -0.129 RESID 8 (L): CA 56.781 56.781 58.458 -1.677 RESID 8 (L): CB 41.010 41.010 41.444 -0.434 RESID 8 (L): H 8.061 8.061 7.558 0.503 RESID 9 (N): N 118.347 118.347 117.052 1.295 RESID 9 (N): C 176.695 176.695 177.107 -0.412 RESID 9 (N): CA 54.919 54.919 56.293 -1.374 RESID 9 (N): CB 38.674 38.674 38.334 0.340 RESID 9 (N): H 8.102 8.102 7.529 0.573 RESID 10 (A): N 124.124 124.124 121.957 2.167 RESID 10 (A): C 178.263 178.263 179.323 -1.060 RESID 10 (A): CA 54.505 54.505 54.893 -0.388 RESID 10 (A): CB 17.942 17.942 18.155 -0.214 RESID 10 (A): H 8.388 8.388 7.612 0.776 RESID 11 (A): N 119.814 119.814 119.497 0.317 RESID 11 (A): C 179.204 179.204 179.440 -0.236 RESID 11 (A): CA 54.298 54.298 55.026 -0.728 RESID 11 (A): CB 17.942 17.942 17.956 -0.014 RESID 11 (A): H 8.279 8.279 7.863 0.416 RESID 12 (S): N 113.303 113.303 114.666 -1.363 RESID 12 (S): C 175.873 175.873 176.358 -0.485 RESID 12 (S): CA 60.140 60.140 61.303 -1.163 RESID 12 (S): CB 63.221 63.221 62.762 0.459 RESID 12 (S): H 7.952 7.952 7.477 0.475 RESID 13 (A): N 124.308 124.308 122.968 1.340 RESID 13 (A): C 178.420 178.420 178.728 -0.308 RESID 13 (A): CA 53.470 53.470 54.749 -1.279 RESID 13 (A): CB 18.373 18.373 18.298 0.075 RESID 13 (A): H 7.924 7.924 7.408 0.516 RESID 14 (A): N 119.998 119.998 119.485 0.513 RESID 14 (A): C 178.420 178.420 179.531 -1.111 RESID 14 (A): CA 53.263 53.263 53.687 -0.424 RESID 14 (A): CB 18.373 18.373 18.372 0.001 RESID 14 (A): H 7.965 7.965 7.262 0.703 RESID 15 (G): N 105.417 105.417 106.814 -1.397 RESID 15 (G): C 174.422 174.422 175.877 -1.455 RESID 15 (G): CA 45.605 45.605 46.334 -0.729 RESID 15 (G): H 8.020 8.020 7.727 0.293 RESID 16 (N): N 118.989 118.989 118.552 0.437 RESID 16 (N): C 175.598 175.598 176.432 -0.834 RESID 16 (N): CA 53.677 53.677 54.407 -0.730 RESID 16 (N): CB 38.621 38.621 38.408 0.212 RESID 16 (N): H 8.156 8.156 7.483 0.673 RESID 17 (H): N 119.081 119.081 119.962 -0.881 RESID 17 (H): C 176.068 176.068 175.244 0.824 RESID 17 (H): CA 56.781 56.781 57.449 -0.668 RESID 17 (H): CB 29.942 29.942 27.504 2.438 RESID 17 (H): H 8.322 8.322 7.666 0.656 RESID 18 (G): N 109.543 109.543 111.501 -1.958 RESID 18 (G): C 175.206 175.206 174.193 1.013 RESID 18 (G): CA 47.054 47.054 45.217 1.837 RESID 18 (G): H 8.607 8.607 7.935 0.672 RESID 19 (F): N 120.640 120.640 125.822 -5.182 RESID 19 (F): C 176.695 176.695 176.286 0.409 RESID 19 (F): CA 60.507 60.507 59.959 0.548 RESID 19 (F): CB 38.638 38.638 38.981 -0.343 RESID 19 (F): H 8.716 8.716 8.979 -0.263 RESID 20 (F): N 118.989 118.989 117.075 1.914 RESID 20 (F): C 176.617 176.617 177.815 -1.198 RESID 20 (F): CA 61.334 61.334 61.493 -0.159 RESID 20 (F): CB 38.460 38.460 38.199 0.261 RESID 20 (F): H 8.143 8.143 8.209 -0.066 RESID 21 (W): N 118.897 118.897 121.221 -2.324 RESID 21 (W): C 178.577 178.577 178.345 0.232 RESID 21 (W): CA 59.691 59.691 59.732 -0.041 RESID 21 (W): CB 29.636 29.636 30.039 -0.403 RESID 21 (W): H 7.911 7.911 8.382 -0.471 RESID 22 (G): N 105.692 105.692 106.981 -1.289 RESID 22 (G): C 174.657 174.657 175.677 -1.020 RESID 22 (G): CA 47.261 47.261 46.871 0.390 RESID 22 (G): H 8.306 8.306 8.032 0.274 RESID 23 (L): N 121.557 121.557 122.331 -0.774 RESID 23 (L): C 179.752 179.752 178.651 1.101 RESID 23 (L): CA 57.402 57.402 57.207 0.195 RESID 23 (L): CB 40.579 40.579 41.827 -1.248 RESID 23 (L): H 7.993 7.993 7.664 0.329 RESID 24 (L): N 122.382 122.382 120.172 2.210 RESID 24 (L): C 178.185 178.185 178.242 -0.057 RESID 24 (L): CA 58.437 58.437 57.960 0.477 RESID 24 (L): CB 40.439 40.439 41.162 -0.723 RESID 24 (L): H 8.047 8.047 7.543 0.504 RESID 25 (V): N 118.255 118.255 118.568 -0.313 RESID 25 (V): C 177.636 177.636 177.713 -0.077 RESID 25 (V): CA 67.129 67.129 66.340 0.789 RESID 25 (V): CB 30.813 30.813 31.442 -0.629 RESID 25 (V): H 8.102 8.102 6.988 1.114 RESID 26 (V): N 118.072 118.072 119.500 -1.428 RESID 26 (V): C 177.322 177.322 178.007 -0.685 RESID 26 (V): CA 66.686 66.686 66.687 -0.001 RESID 26 (V): CB 30.653 30.653 31.497 -0.845 RESID 26 (V): H 8.088 8.088 7.231 0.857 RESID 27 (T): N 116.788 116.788 116.582 0.206 RESID 27 (T): C 177.322 177.322 176.558 0.764 RESID 27 (T): CA 67.750 67.750 66.425 1.325 RESID 27 (T): H 8.047 8.047 7.967 0.080 RESID 28 (L): N 122.932 122.932 121.554 1.378 RESID 28 (L): C 178.499 178.499 178.407 0.092 RESID 28 (L): CA 58.230 58.230 57.553 0.677 RESID 28 (L): CB 40.794 40.794 40.875 -0.081 RESID 28 (L): H 8.429 8.429 8.120 0.309 RESID 29 (A): N 121.190 121.190 121.737 -0.547 RESID 29 (A): C 178.890 178.890 180.384 -1.494 RESID 29 (A): CA 55.333 55.333 54.859 0.474 RESID 29 (A): CB 17.727 17.727 18.379 -0.652 RESID 29 (A): H 8.607 8.607 7.728 0.879 RESID 30 (W): N 118.622 118.622 119.100 -0.478 RESID 30 (W): C 178.420 178.420 178.995 -0.575 RESID 30 (W): CA 60.300 60.300 60.456 -0.156 RESID 30 (W): CB 28.937 28.937 29.512 -0.575 RESID 30 (W): H 8.538 8.538 8.061 0.477 RESID 31 (H): N 117.888 117.888 119.856 -1.968 RESID 31 (H): C 177.949 177.949 177.430 0.519 RESID 31 (H): CA 59.886 59.886 59.695 0.191 RESID 31 (H): CB 30.015 30.015 29.947 0.068 RESID 31 (H): H 8.238 8.238 7.959 0.279 RESID 32 (V): N 116.788 116.788 115.229 1.559 RESID 32 (V): C 177.401 177.401 176.987 0.414 RESID 32 (V): CA 64.853 64.853 64.690 0.163 RESID 32 (V): CB 30.877 30.877 31.133 -0.256 RESID 32 (V): H 8.429 8.429 7.636 0.793 RESID 33 (K): N 120.548 120.548 120.980 -0.432 RESID 33 (K): C 177.636 177.636 178.894 -1.258 RESID 33 (K): CA 58.851 58.851 59.831 -0.980 RESID 33 (K): CB 31.134 31.134 31.650 -0.516 RESID 33 (K): H 8.047 8.047 7.479 0.568 RESID 34 (G): N 106.701 106.701 104.789 1.912 RESID 34 (G): C 174.814 174.814 176.154 -1.340 RESID 34 (G): CA 46.019 46.019 46.418 -0.399 RESID 34 (G): H 7.938 7.938 7.902 0.036 RESID 35 (R): N 118.164 118.164 121.506 -3.342 RESID 35 (R): C 176.460 176.460 178.321 -1.861 RESID 35 (R): CA 55.954 55.954 58.614 -2.660 RESID 35 (R): CB 29.799 29.799 29.849 -0.051 RESID 35 (R): H 7.624 7.624 7.330 0.294 RESID 36 (L): N 118.897 118.897 119.743 -0.846 RESID 36 (L): C 176.539 176.539 178.441 -1.902 RESID 36 (L): CA 55.540 55.540 57.881 -2.341 RESID 36 (L): CB 42.303 42.303 41.961 0.342 RESID 36 (L): H 7.720 7.720 8.119 -0.399 RESID 37 (V): N 118.530 118.530 117.474 1.056 RESID 37 (V): C 173.804 173.804 175.283 -1.479 RESID 37 (V): CA 59.472 59.472 67.797 -8.325 RESID 37 (V): CB 31.722 31.722 29.134 2.588 RESID 37 (V): H 7.911 7.911 7.404 0.507 RESID 38 (P): C 177.636 177.636 177.920 -0.284 RESID 38 (P): CA 63.611 63.611 64.988 -1.377 RESID 38 (P): CB 31.093 31.093 31.419 -0.326 RESID 39 (G): N 109.268 109.268 105.747 3.521 RESID 39 (G): C 174.422 174.422 174.872 -0.450 RESID 39 (G): CA 45.192 45.192 46.145 -0.953 RESID 39 (G): H 8.525 8.525 7.691 0.834 RESID 40 (A): N 123.391 123.391 122.612 0.779 RESID 40 (A): C 178.028 178.028 177.889 0.139 RESID 40 (A): CA 52.642 52.642 53.880 -1.238 RESID 40 (A): CB 18.804 18.804 18.980 -0.176 RESID 40 (A): H 7.965 7.965 7.448 0.517 RESID 41 (T): N 113.028 113.028 111.831 1.197 RESID 41 (T): C 175.363 175.363 173.958 1.405 RESID 41 (T): CA 62.162 62.162 61.470 0.692 RESID 41 (T): CB 69.467 69.467 67.957 1.510 RESID 41 (T): H 8.115 8.115 7.595 0.520 RESID 42 (Y): N 121.373 121.373 125.812 -4.439 RESID 42 (Y): C 176.303 176.303 174.818 1.485 RESID 42 (Y): CA 59.473 59.473 56.900 2.573 RESID 42 (Y): CB 37.992 37.992 37.865 0.127 RESID 42 (Y): H 8.429 8.429 7.502 0.927 RESID 43 (L): N 119.906 119.906 120.977 -1.071 RESID 43 (L): C 177.405 177.405 176.755 0.650 RESID 43 (L): CA 55.540 55.540 54.693 0.847 RESID 43 (L): CB 41.455 41.455 42.392 -0.937 RESID 43 (L): H 7.899 7.899 8.540 -0.641 RESID 44 (S): N 115.779 115.779 113.252 2.527 RESID 44 (S): C 175.049 175.049 174.149 0.900 RESID 44 (S): CA 59.058 59.058 58.011 1.047 RESID 44 (S): CB 63.649 63.649 63.497 0.152 RESID 44 (S): H 7.979 7.979 8.004 -0.025 RESID 45 (L): N 122.199 122.199 123.771 -1.572 RESID 45 (L): C 177.322 177.322 178.794 -1.472 RESID 45 (L): CA 55.747 55.747 56.514 -0.766 RESID 45 (L): CB 41.441 41.441 42.190 -0.748 RESID 45 (L): H 8.211 8.211 8.795 -0.584 RESID 46 (G): N 105.325 105.325 107.365 -2.040 RESID 46 (G): C 174.422 174.422 175.548 -1.126 RESID 46 (G): CA 45.812 45.812 46.918 -1.106 RESID 46 (G): H 8.129 8.129 8.711 -0.582 RESID 47 (V): N 117.063 117.063 116.523 0.540 RESID 47 (V): C 177.087 177.087 176.874 0.213 RESID 47 (V): CA 62.783 62.783 64.094 -1.311 RESID 47 (V): CB 31.524 31.524 32.075 -0.551 RESID 47 (V): H 7.897 7.897 7.710 0.187 RESID 48 (W): N 121.465 121.465 123.507 -2.042 RESID 48 (W): C 175.284 175.284 175.750 -0.466 RESID 48 (W): CA 60.921 60.921 61.557 -0.636 RESID 48 (W): CB 27.644 27.644 27.731 -0.087 RESID 48 (W): H 7.938 7.938 8.582 -0.644 RESID 49 (P): C 177.610 177.610 178.358 -0.748 RESID 49 (P): CA 65.888 65.888 65.306 0.582 RESID 49 (P): CB 30.599 30.599 31.281 -0.682 RESID 50 (L): N 115.596 115.596 118.723 -3.127 RESID 50 (L): C 179.125 179.125 179.346 -0.221 RESID 50 (L): CA 57.195 57.195 57.343 -0.148 RESID 50 (L): CB 40.579 40.579 41.497 -0.918 RESID 50 (L): H 7.215 7.215 7.962 -0.747 RESID 51 (L): N 119.906 119.906 120.040 -0.134 RESID 51 (L): C 178.812 178.812 178.487 0.325 RESID 51 (L): CA 57.402 57.402 58.317 -0.915 RESID 51 (L): CB 41.027 41.027 41.722 -0.695 RESID 51 (L): H 7.856 7.856 7.323 0.533 RESID 52 (L): N 117.980 117.980 117.640 0.340 RESID 52 (L): C 178.655 178.655 179.164 -0.509 RESID 52 (L): CA 57.753 57.753 57.412 0.341 RESID 52 (L): CB 40.974 40.974 41.221 -0.247 RESID 52 (L): H 7.965 7.965 7.115 0.850 RESID 53 (V): N 117.063 117.063 118.704 -1.641 RESID 53 (V): C 177.636 177.636 177.903 -0.267 RESID 53 (V): CA 66.302 66.302 66.125 0.177 RESID 53 (V): CB 30.877 30.877 30.823 0.054 RESID 53 (V): H 7.774 7.774 7.886 -0.112 RESID 54 (R): N 118.439 118.439 119.725 -1.286 RESID 54 (R): C 178.263 178.263 177.882 0.381 RESID 54 (R): CA 58.230 58.230 59.423 -1.193 RESID 54 (R): CB 29.368 29.368 30.018 -0.650 RESID 54 (R): H 7.665 7.665 7.545 0.120 RESID 55 (L): N 117.888 117.888 118.620 -0.732 RESID 55 (L): C 177.649 177.649 178.599 -0.950 RESID 55 (L): CA 56.521 56.521 57.402 -0.881 RESID 55 (L): CB 42.097 42.097 42.113 -0.016 RESID 55 (L): H 7.789 7.789 7.474 0.315 RESID 56 (L): N 116.146 116.146 117.868 -1.722 RESID 56 (L): C 176.930 176.930 179.138 -2.208 RESID 56 (L): CA 55.333 55.333 57.043 -1.710 RESID 56 (L): CB 41.990 41.990 41.377 0.613 RESID 56 (L): H 7.693 7.693 7.263 0.430 RESID 57 (R): N 118.897 118.897 120.531 -1.634 RESID 57 (R): C 173.795 173.795 175.987 -2.192 RESID 57 (R): CA 54.919 54.919 59.979 -5.060 RESID 57 (R): CB 29.153 29.153 28.922 0.231 RESID 57 (R): H 7.856 7.856 8.377 -0.521 RESID 58 (P): C 177.009 177.009 176.865 0.144 RESID 58 (P): CA 63.611 63.611 63.421 0.190 RESID 58 (P): CB 31.027 31.027 31.714 -0.687 RESID 59 (H): N 119.264 119.264 116.789 2.475 RESID 59 (H): C 175.520 175.520 174.001 1.519 RESID 59 (H): CA 56.574 56.574 56.897 -0.322 RESID 59 (H): CB 30.446 30.446 30.246 0.200 RESID 59 (H): H 8.375 8.375 8.301 0.074 RESID 60 (R): N 122.382 122.382 120.119 2.263 RESID 60 (R): C 175.598 175.598 173.777 1.821 RESID 60 (R): CA 55.751 55.751 55.693 0.058 RESID 60 (R): CB 30.064 30.064 31.543 -1.479 RESID 60 (R): H 7.980 7.980 7.642 0.338 RESID 61 (A): N 125.041 125.041 121.894 3.147 RESID 61 (A): C 177.401 177.401 177.801 -0.400 RESID 61 (A): CA 52.228 52.228 51.989 0.239 RESID 61 (A): CB 18.804 18.804 19.130 -0.326 RESID 61 (A): H 8.320 8.320 8.383 -0.063 RESID 62 (L): N 121.281 121.281 120.126 1.155 RESID 62 (L): C 175.911 175.911 178.119 -2.208 RESID 62 (L): CA 54.919 54.919 56.675 -1.756 RESID 62 (L): CB 41.657 41.657 41.249 0.408 RESID 62 (L): H 8.115 8.115 8.278 -0.163 N HA C CA CB H RESID 3 (K): 1.817 ----- 0.318 0.886 -1.068 0.499 RESID 4 (N): -0.948 ----- -1.120 -1.327 0.213 -0.495 RESID 5 (V): 0.235 ----- -0.484 -1.738 0.493 0.284 RESID 6 (I): 2.947 ----- -1.410 -1.298 -0.243 0.913 RESID 7 (V): 1.532 ----- -1.155 -1.747 0.491 -0.424 RESID 8 (L): 1.151 ----- -0.129 -1.677 -0.434 0.503 RESID 9 (N): 1.295 ----- -0.412 -1.374 0.340 0.573 RESID 10 (A): 2.167 ----- -1.060 -0.388 -0.214 0.776 RESID 11 (A): 0.317 ----- -0.236 -0.728 -0.014 0.416 RESID 12 (S): -1.363 ----- -0.485 -1.163 0.459 0.475 RESID 13 (A): 1.340 ----- -0.308 -1.279 0.075 0.516 RESID 14 (A): 0.513 ----- -1.111 -0.424 0.001 0.703 RESID 15 (G): -1.397 ----- -1.455 -0.729 ----- 0.293 RESID 16 (N): 0.437 ----- -0.834 -0.730 0.212 0.673 RESID 17 (H): -0.881 ----- 0.824 -0.668 2.438 0.656 RESID 18 (G): -1.958 ----- 1.013 1.837 ----- 0.672 RESID 19 (F): -5.182 ----- 0.409 0.548 -0.343 -0.263 RESID 20 (F): 1.914 ----- -1.198 -0.159 0.261 -0.066 RESID 21 (W): -2.324 ----- 0.232 -0.041 -0.403 -0.471 RESID 22 (G): -1.289 ----- -1.020 0.390 ----- 0.274 RESID 23 (L): -0.774 ----- 1.101 0.195 -1.248 0.329 RESID 24 (L): 2.210 ----- -0.057 0.477 -0.723 0.504 RESID 25 (V): -0.313 ----- -0.077 0.789 -0.629 1.114 RESID 26 (V): -1.428 ----- -0.685 -0.001 -0.845 0.857 RESID 27 (T): 0.206 ----- 0.764 1.325 ----- 0.080 RESID 28 (L): 1.378 ----- 0.092 0.677 -0.081 0.309 RESID 29 (A): -0.547 ----- -1.494 0.474 -0.652 0.879 RESID 30 (W): -0.478 ----- -0.575 -0.156 -0.575 0.477 RESID 31 (H): -1.968 ----- 0.519 0.191 0.068 0.279 RESID 32 (V): 1.559 ----- 0.414 0.163 -0.256 0.793 RESID 33 (K): -0.432 ----- -1.258 -0.980 -0.516 0.568 RESID 34 (G): 1.912 ----- -1.340 -0.399 ----- 0.036 RESID 35 (R): -3.342 ----- -1.861 -2.660 -0.051 0.294 RESID 36 (L): -0.846 ----- -1.902 -2.341 0.342 -0.399 RESID 37 (V): 1.056 ----- -1.479 -8.325 2.588 0.507 RESID 38 (P): ----- ----- -0.284 -1.377 -0.326 ----- RESID 39 (G): 3.521 ----- -0.450 -0.953 ----- 0.834 RESID 40 (A): 0.779 ----- 0.139 -1.238 -0.176 0.517 RESID 41 (T): 1.197 ----- 1.405 0.692 1.510 0.520 RESID 42 (Y): -4.439 ----- 1.485 2.573 0.127 0.927 RESID 43 (L): -1.071 ----- 0.650 0.847 -0.937 -0.641 RESID 44 (S): 2.527 ----- 0.900 1.047 0.152 -0.025 RESID 45 (L): -1.572 ----- -1.472 -0.766 -0.748 -0.584 RESID 46 (G): -2.040 ----- -1.126 -1.106 ----- -0.582 RESID 47 (V): 0.540 ----- 0.213 -1.311 -0.551 0.187 RESID 48 (W): -2.042 ----- -0.466 -0.636 -0.087 -0.644 RESID 49 (P): ----- ----- -0.748 0.582 -0.682 ----- RESID 50 (L): -3.127 ----- -0.221 -0.148 -0.918 -0.747 RESID 51 (L): -0.134 ----- 0.325 -0.915 -0.695 0.533 RESID 52 (L): 0.340 ----- -0.509 0.341 -0.247 0.850 RESID 53 (V): -1.641 ----- -0.267 0.177 0.054 -0.112 RESID 54 (R): -1.286 ----- 0.381 -1.193 -0.650 0.120 RESID 55 (L): -0.732 ----- -0.950 -0.881 -0.016 0.315 RESID 56 (L): -1.722 ----- -2.208 -1.710 0.613 0.430 RESID 57 (R): -1.634 ----- -2.192 -5.060 0.231 -0.521 RESID 58 (P): ----- ----- 0.144 0.190 -0.687 ----- RESID 59 (H): 2.475 ----- 1.519 -0.322 0.200 0.074 RESID 60 (R): 2.263 ----- 1.821 0.058 -1.479 0.338 RESID 61 (A): 3.147 ----- -0.400 0.239 -0.326 -0.063 RESID 62 (L): 1.155 ----- -2.208 -1.756 0.408 -0.163 DATA CS_STAT_INFO N RMS: 1.874 ppm Count: 57 Average Difference: 0.087 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.039 ppm Count: 61 Average Difference: 0.344 +/- 0.988 ppm DATA CS_STAT_INFO CA RMS: 1.637 ppm Count: 61 Average Difference: 0.565 +/- 1.549 ppm DATA CS_STAT_INFO CB RMS: 0.743 ppm Count: 54 Average Difference: 0.111 +/- 0.742 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 57 Average Difference: -0.258 +/- 0.479 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): C 178.255 178.255 178.316 -0.061 RESID 2 (A): CA 53.263 53.263 53.829 -0.566 RESID 2 (A): CB 18.411 18.411 18.094 0.317 RESID 3 (K): N 119.081 119.081 123.330 -4.249 RESID 3 (K): C 176.752 176.752 175.348 1.404 RESID 3 (K): CA 57.816 57.816 55.965 1.851 RESID 3 (K): CB 31.751 31.751 30.815 0.936 RESID 3 (K): H 8.607 8.607 8.285 0.322 RESID 4 (N): N 118.255 118.255 117.599 0.656 RESID 4 (N): C 176.029 176.029 176.369 -0.340 RESID 4 (N): CA 54.712 54.712 53.638 1.075 RESID 4 (N): CB 38.244 38.244 39.283 -1.039 RESID 4 (N): H 8.185 8.185 8.320 -0.135 RESID 5 (V): N 119.998 119.998 121.440 -1.442 RESID 5 (V): C 177.259 177.259 177.492 -0.233 RESID 5 (V): CA 64.232 64.232 66.093 -1.861 RESID 5 (V): CB 31.524 31.524 31.367 0.157 RESID 5 (V): H 7.857 7.857 7.435 0.422 RESID 6 (I): N 122.474 122.474 118.992 3.482 RESID 6 (I): C 177.009 177.009 178.140 -1.131 RESID 6 (I): CA 63.400 63.400 64.607 -1.207 RESID 6 (I): CB 37.177 37.177 37.423 -0.246 RESID 6 (I): H 8.062 8.062 7.925 0.137 RESID 7 (V): N 120.915 120.915 119.490 1.425 RESID 7 (V): C 177.009 177.009 178.185 -1.176 RESID 7 (V): CA 65.017 65.017 66.108 -1.091 RESID 7 (V): CB 31.309 31.309 30.985 0.324 RESID 7 (V): H 7.993 7.993 7.532 0.461 RESID 8 (L): N 121.098 121.098 119.953 1.145 RESID 8 (L): C 178.655 178.655 178.727 -0.072 RESID 8 (L): CA 56.781 56.781 58.566 -1.785 RESID 8 (L): CB 41.010 41.010 41.316 -0.306 RESID 8 (L): H 8.061 8.061 7.828 0.233 RESID 9 (N): N 118.347 118.347 117.206 1.141 RESID 9 (N): C 176.695 176.695 177.118 -0.423 RESID 9 (N): CA 54.919 54.919 56.251 -1.332 RESID 9 (N): CB 38.674 38.674 38.270 0.404 RESID 9 (N): H 8.102 8.102 7.524 0.578 RESID 10 (A): N 124.124 124.124 122.134 1.990 RESID 10 (A): C 178.263 178.263 179.182 -0.919 RESID 10 (A): CA 54.505 54.505 55.028 -0.523 RESID 10 (A): CB 17.942 17.942 18.342 -0.400 RESID 10 (A): H 8.388 8.388 7.604 0.784 RESID 11 (A): N 119.814 119.814 119.682 0.132 RESID 11 (A): C 179.204 179.204 179.322 -0.118 RESID 11 (A): CA 54.298 54.298 55.233 -0.935 RESID 11 (A): CB 17.942 17.942 18.109 -0.167 RESID 11 (A): H 8.279 8.279 7.854 0.425 RESID 12 (S): N 113.303 113.303 115.031 -1.728 RESID 12 (S): C 175.873 175.873 176.491 -0.618 RESID 12 (S): CA 60.140 60.140 61.037 -0.897 RESID 12 (S): CB 63.221 63.221 62.296 0.925 RESID 12 (S): H 7.952 7.952 7.464 0.488 RESID 13 (A): N 124.308 124.308 124.792 -0.484 RESID 13 (A): C 178.420 178.420 179.297 -0.877 RESID 13 (A): CA 53.470 53.470 54.642 -1.172 RESID 13 (A): CB 18.373 18.373 18.080 0.293 RESID 13 (A): H 7.924 7.924 7.494 0.430 RESID 14 (A): N 119.998 119.998 120.696 -0.698 RESID 14 (A): C 178.420 178.420 179.121 -0.701 RESID 14 (A): CA 53.263 53.263 54.786 -1.523 RESID 14 (A): CB 18.373 18.373 18.412 -0.039 RESID 14 (A): H 7.965 7.965 7.514 0.451 RESID 15 (G): N 105.417 105.417 106.123 -0.706 RESID 15 (G): C 174.422 174.422 175.679 -1.257 RESID 15 (G): CA 45.605 45.605 46.568 -0.963 RESID 15 (G): H 8.020 8.020 7.666 0.354 RESID 16 (N): N 118.989 118.989 117.669 1.320 RESID 16 (N): C 175.598 175.598 175.886 -0.288 RESID 16 (N): CA 53.677 53.677 55.024 -1.347 RESID 16 (N): CB 38.621 38.621 38.250 0.371 RESID 16 (N): H 8.156 8.156 7.470 0.686 RESID 17 (H): N 119.081 119.081 121.484 -2.403 RESID 17 (H): C 176.068 176.068 174.646 1.422 RESID 17 (H): CA 56.781 56.781 57.543 -0.762 RESID 17 (H): CB 29.942 29.942 28.606 1.336 RESID 17 (H): H 8.322 8.322 7.549 0.773 RESID 18 (G): N 109.543 109.543 113.166 -3.623 RESID 18 (G): C 175.206 175.206 174.226 0.980 RESID 18 (G): CA 47.054 47.054 44.999 2.055 RESID 18 (G): H 8.607 8.607 7.549 1.058 RESID 19 (F): N 120.640 120.640 124.947 -4.307 RESID 19 (F): C 176.695 176.695 174.973 1.722 RESID 19 (F): CA 60.507 60.507 59.892 0.615 RESID 19 (F): CB 38.638 38.638 38.794 -0.156 RESID 19 (F): H 8.716 8.716 8.561 0.155 RESID 20 (F): N 118.989 118.989 116.560 2.429 RESID 20 (F): C 176.617 176.617 177.614 -0.997 RESID 20 (F): CA 61.334 61.334 60.795 0.539 RESID 20 (F): CB 38.460 38.460 37.649 0.811 RESID 20 (F): H 8.143 8.143 7.747 0.396 RESID 21 (W): N 118.897 118.897 121.098 -2.201 RESID 21 (W): C 178.577 178.577 178.373 0.204 RESID 21 (W): CA 59.691 59.691 60.905 -1.214 RESID 21 (W): CB 29.636 29.636 29.702 -0.066 RESID 21 (W): H 7.911 7.911 8.690 -0.779 RESID 22 (G): N 105.692 105.692 106.708 -1.016 RESID 22 (G): C 174.657 174.657 175.763 -1.106 RESID 22 (G): CA 47.261 47.261 47.031 0.230 RESID 22 (G): H 8.306 8.306 7.761 0.545 RESID 23 (L): N 121.557 121.557 121.601 -0.044 RESID 23 (L): C 179.752 179.752 178.398 1.354 RESID 23 (L): CA 57.402 57.402 57.115 0.286 RESID 23 (L): CB 40.579 40.579 41.574 -0.995 RESID 23 (L): H 7.993 7.993 7.408 0.585 RESID 24 (L): N 122.382 122.382 119.355 3.027 RESID 24 (L): C 178.185 178.185 178.225 -0.040 RESID 24 (L): CA 58.437 58.437 57.741 0.696 RESID 24 (L): CB 40.439 40.439 41.050 -0.611 RESID 24 (L): H 8.047 8.047 7.015 1.032 RESID 25 (V): N 118.255 118.255 118.422 -0.167 RESID 25 (V): C 177.636 177.636 178.075 -0.439 RESID 25 (V): CA 67.129 67.129 66.846 0.283 RESID 25 (V): CB 30.813 30.813 31.193 -0.380 RESID 25 (V): H 8.102 8.102 7.037 1.065 RESID 26 (V): N 118.072 118.072 119.695 -1.623 RESID 26 (V): C 177.322 177.322 178.022 -0.700 RESID 26 (V): CA 66.686 66.686 66.700 -0.014 RESID 26 (V): CB 30.653 30.653 31.120 -0.467 RESID 26 (V): H 8.088 8.088 7.307 0.781 RESID 27 (T): N 116.788 116.788 117.110 -0.322 RESID 27 (T): C 177.322 177.322 176.649 0.673 RESID 27 (T): CA 67.750 67.750 66.702 1.048 RESID 27 (T): H 8.047 8.047 7.981 0.066 RESID 28 (L): N 122.932 122.932 121.577 1.355 RESID 28 (L): C 178.499 178.499 178.925 -0.426 RESID 28 (L): CA 58.230 58.230 58.543 -0.313 RESID 28 (L): CB 40.794 40.794 41.356 -0.562 RESID 28 (L): H 8.429 8.429 8.096 0.333 RESID 29 (A): N 121.190 121.190 121.816 -0.626 RESID 29 (A): C 178.890 178.890 180.024 -1.134 RESID 29 (A): CA 55.333 55.333 54.855 0.478 RESID 29 (A): CB 17.727 17.727 18.314 -0.587 RESID 29 (A): H 8.607 8.607 7.713 0.894 RESID 30 (W): N 118.622 118.622 118.845 -0.223 RESID 30 (W): C 178.420 178.420 179.019 -0.599 RESID 30 (W): CA 60.300 60.300 60.136 0.163 RESID 30 (W): CB 28.937 28.937 29.425 -0.488 RESID 30 (W): H 8.538 8.538 8.117 0.421 RESID 31 (H): N 117.888 117.888 119.946 -2.058 RESID 31 (H): C 177.949 177.949 177.711 0.238 RESID 31 (H): CA 59.886 59.886 60.184 -0.298 RESID 31 (H): CB 30.015 30.015 30.512 -0.497 RESID 31 (H): H 8.238 8.238 8.117 0.121 RESID 32 (V): N 116.788 116.788 114.782 2.006 RESID 32 (V): C 177.401 177.401 176.882 0.519 RESID 32 (V): CA 64.853 64.853 64.566 0.287 RESID 32 (V): CB 30.877 30.877 31.163 -0.286 RESID 32 (V): H 8.429 8.429 7.749 0.680 RESID 33 (K): N 120.548 120.548 121.044 -0.496 RESID 33 (K): C 177.636 177.636 178.911 -1.275 RESID 33 (K): CA 58.851 58.851 59.755 -0.904 RESID 33 (K): CB 31.134 31.134 31.682 -0.548 RESID 33 (K): H 8.047 8.047 7.519 0.528 RESID 34 (G): N 106.701 106.701 104.719 1.982 RESID 34 (G): C 174.814 174.814 176.228 -1.414 RESID 34 (G): CA 46.019 46.019 46.401 -0.382 RESID 34 (G): H 7.938 7.938 7.816 0.122 RESID 35 (R): N 118.164 118.164 121.613 -3.449 RESID 35 (R): C 176.460 176.460 178.354 -1.894 RESID 35 (R): CA 55.954 55.954 58.644 -2.690 RESID 35 (R): CB 29.799 29.799 29.884 -0.085 RESID 35 (R): H 7.624 7.624 7.561 0.063 RESID 36 (L): N 118.897 118.897 119.774 -0.877 RESID 36 (L): C 176.539 176.539 178.411 -1.872 RESID 36 (L): CA 55.540 55.540 57.871 -2.331 RESID 36 (L): CB 42.303 42.303 41.996 0.307 RESID 36 (L): H 7.720 7.720 7.869 -0.149 RESID 37 (V): N 118.530 118.530 117.570 0.960 RESID 37 (V): C 173.804 173.804 175.283 -1.479 RESID 37 (V): CA 59.472 59.472 67.705 -8.233 RESID 37 (V): CB 31.722 31.722 29.052 2.670 RESID 37 (V): H 7.911 7.911 7.398 0.513 RESID 38 (P): C 177.636 177.636 179.103 -1.467 RESID 38 (P): CA 63.611 63.611 65.321 -1.710 RESID 38 (P): CB 31.093 31.093 31.227 -0.134 RESID 39 (G): N 109.268 109.268 107.525 1.743 RESID 39 (G): C 174.422 174.422 175.723 -1.301 RESID 39 (G): CA 45.192 45.192 46.393 -1.201 RESID 39 (G): H 8.525 8.525 7.910 0.615 RESID 40 (A): N 123.391 123.391 124.177 -0.786 RESID 40 (A): C 178.028 178.028 178.095 -0.067 RESID 40 (A): CA 52.642 52.642 53.549 -0.907 RESID 40 (A): CB 18.804 18.804 19.023 -0.219 RESID 40 (A): H 7.965 7.965 7.620 0.345 RESID 41 (T): N 113.028 113.028 113.167 -0.139 RESID 41 (T): C 175.363 175.363 173.554 1.809 RESID 41 (T): CA 62.162 62.162 62.561 -0.399 RESID 41 (T): CB 69.467 69.467 68.251 1.216 RESID 41 (T): H 8.115 8.115 7.531 0.584 RESID 42 (Y): N 121.373 121.373 121.888 -0.515 RESID 42 (Y): C 176.303 176.303 174.151 2.152 RESID 42 (Y): CA 59.473 59.473 56.479 2.994 RESID 42 (Y): CB 37.992 37.992 38.618 -0.626 RESID 42 (Y): H 8.429 8.429 7.671 0.758 RESID 43 (L): N 119.906 119.906 125.623 -5.717 RESID 43 (L): C 177.405 177.405 177.141 0.264 RESID 43 (L): CA 55.540 55.540 55.649 -0.109 RESID 43 (L): CB 41.455 41.455 41.517 -0.062 RESID 43 (L): H 7.899 7.899 8.550 -0.651 RESID 44 (S): N 115.779 115.779 117.394 -1.615 RESID 44 (S): C 175.049 175.049 175.105 -0.056 RESID 44 (S): CA 59.058 59.058 58.459 0.598 RESID 44 (S): CB 63.649 63.649 63.744 -0.095 RESID 44 (S): H 7.979 7.979 8.066 -0.087 RESID 45 (L): N 122.199 122.199 129.887 -7.688 RESID 45 (L): C 177.322 177.322 179.105 -1.783 RESID 45 (L): CA 55.747 55.747 55.731 0.016 RESID 45 (L): CB 41.441 41.441 42.118 -0.677 RESID 45 (L): H 8.211 8.211 8.845 -0.634 RESID 46 (G): N 105.325 105.325 108.287 -2.962 RESID 46 (G): C 174.422 174.422 175.085 -0.663 RESID 46 (G): CA 45.812 45.812 45.589 0.223 RESID 46 (G): H 8.129 8.129 8.503 -0.374 RESID 47 (V): N 117.063 117.063 115.770 1.293 RESID 47 (V): C 177.087 177.087 176.387 0.700 RESID 47 (V): CA 62.783 62.783 62.409 0.374 RESID 47 (V): CB 31.524 31.524 32.779 -1.255 RESID 47 (V): H 7.897 7.897 7.687 0.210 RESID 48 (W): N 121.465 121.465 124.872 -3.407 RESID 48 (W): C 175.284 175.284 175.315 -0.031 RESID 48 (W): CA 60.921 60.921 61.432 -0.511 RESID 48 (W): CB 27.644 27.644 27.785 -0.141 RESID 48 (W): H 7.938 7.938 8.534 -0.596 RESID 49 (P): C 177.610 177.610 178.146 -0.536 RESID 49 (P): CA 65.888 65.888 64.668 1.220 RESID 49 (P): CB 30.599 30.599 31.134 -0.535 RESID 50 (L): N 115.596 115.596 119.505 -3.909 RESID 50 (L): C 179.125 179.125 178.962 0.163 RESID 50 (L): CA 57.195 57.195 57.337 -0.142 RESID 50 (L): CB 40.579 40.579 41.243 -0.664 RESID 50 (L): H 7.215 7.215 7.967 -0.752 RESID 51 (L): N 119.906 119.906 118.158 1.748 RESID 51 (L): C 178.812 178.812 179.270 -0.458 RESID 51 (L): CA 57.402 57.402 57.793 -0.391 RESID 51 (L): CB 41.027 41.027 41.186 -0.159 RESID 51 (L): H 7.856 7.856 7.347 0.509 RESID 52 (L): N 117.980 117.980 118.311 -0.331 RESID 52 (L): C 178.655 178.655 179.355 -0.700 RESID 52 (L): CA 57.753 57.753 57.474 0.279 RESID 52 (L): CB 40.974 40.974 40.660 0.314 RESID 52 (L): H 7.965 7.965 7.218 0.747 RESID 53 (V): N 117.063 117.063 114.869 2.194 RESID 53 (V): C 177.636 177.636 177.463 0.173 RESID 53 (V): CA 66.302 66.302 65.711 0.591 RESID 53 (V): CB 30.877 30.877 31.170 -0.293 RESID 53 (V): H 7.774 7.774 7.533 0.241 RESID 54 (R): N 118.439 118.439 120.010 -1.571 RESID 54 (R): C 178.263 178.263 177.760 0.503 RESID 54 (R): CA 58.230 58.230 59.386 -1.155 RESID 54 (R): CB 29.368 29.368 30.001 -0.633 RESID 54 (R): H 7.665 7.665 7.511 0.154 RESID 55 (L): N 117.888 117.888 118.696 -0.808 RESID 55 (L): C 177.649 177.649 178.154 -0.505 RESID 55 (L): CA 56.521 56.521 57.228 -0.708 RESID 55 (L): CB 42.097 42.097 41.939 0.158 RESID 55 (L): H 7.789 7.789 7.467 0.322 RESID 56 (L): N 116.146 116.146 118.385 -2.239 RESID 56 (L): C 176.930 176.930 178.219 -1.289 RESID 56 (L): CA 55.333 55.333 56.943 -1.610 RESID 56 (L): CB 41.990 41.990 41.824 0.166 RESID 56 (L): H 7.693 7.693 7.220 0.473 RESID 57 (R): N 118.897 118.897 120.020 -1.123 RESID 57 (R): C 173.795 173.795 176.110 -2.315 RESID 57 (R): CA 54.919 54.919 59.916 -4.997 RESID 57 (R): CB 29.153 29.153 28.486 0.667 RESID 57 (R): H 7.856 7.856 8.262 -0.406 RESID 58 (P): C 177.009 177.009 176.506 0.503 RESID 58 (P): CA 63.611 63.611 63.672 -0.061 RESID 58 (P): CB 31.027 31.027 31.855 -0.828 RESID 59 (H): N 119.264 119.264 116.260 3.004 RESID 59 (H): C 175.520 175.520 174.149 1.371 RESID 59 (H): CA 56.574 56.574 57.045 -0.471 RESID 59 (H): CB 30.446 30.446 30.175 0.271 RESID 59 (H): H 8.375 8.375 7.924 0.451 RESID 60 (R): N 122.382 122.382 123.292 -0.910 RESID 60 (R): C 175.598 175.598 174.343 1.255 RESID 60 (R): CA 55.751 55.751 55.757 -0.006 RESID 60 (R): CB 30.064 30.064 31.994 -1.930 RESID 60 (R): H 7.980 7.980 8.681 -0.701 RESID 61 (A): N 125.041 125.041 128.141 -3.100 RESID 61 (A): C 177.401 177.401 177.724 -0.323 RESID 61 (A): CA 52.228 52.228 52.990 -0.762 RESID 61 (A): CB 18.804 18.804 18.767 0.037 RESID 61 (A): H 8.320 8.320 8.734 -0.414 RESID 62 (L): N 121.281 121.281 119.591 1.690 RESID 62 (L): C 175.911 175.911 177.896 -1.985 RESID 62 (L): CA 54.919 54.919 55.087 -0.168 RESID 62 (L): CB 41.657 41.657 40.933 0.724 RESID 62 (L): H 8.115 8.115 7.759 0.356 N HA C CA CB H RESID 3 (K): -4.249 ----- 1.404 1.851 0.936 0.322 RESID 4 (N): 0.656 ----- -0.340 1.075 -1.039 -0.135 RESID 5 (V): -1.442 ----- -0.233 -1.861 0.157 0.422 RESID 6 (I): 3.482 ----- -1.131 -1.207 -0.246 0.137 RESID 7 (V): 1.425 ----- -1.176 -1.091 0.324 0.461 RESID 8 (L): 1.145 ----- -0.072 -1.785 -0.306 0.233 RESID 9 (N): 1.141 ----- -0.423 -1.332 0.404 0.578 RESID 10 (A): 1.990 ----- -0.919 -0.523 -0.400 0.784 RESID 11 (A): 0.132 ----- -0.118 -0.935 -0.167 0.425 RESID 12 (S): -1.728 ----- -0.618 -0.897 0.925 0.488 RESID 13 (A): -0.484 ----- -0.877 -1.172 0.293 0.430 RESID 14 (A): -0.698 ----- -0.701 -1.523 -0.039 0.451 RESID 15 (G): -0.706 ----- -1.257 -0.963 ----- 0.354 RESID 16 (N): 1.320 ----- -0.288 -1.347 0.371 0.686 RESID 17 (H): -2.403 ----- 1.422 -0.762 1.336 0.773 RESID 18 (G): -3.623 ----- 0.980 2.055 ----- 1.058 RESID 19 (F): -4.307 ----- 1.722 0.615 -0.156 0.155 RESID 20 (F): 2.429 ----- -0.997 0.539 0.811 0.396 RESID 21 (W): -2.201 ----- 0.204 -1.214 -0.066 -0.779 RESID 22 (G): -1.016 ----- -1.106 0.230 ----- 0.545 RESID 23 (L): -0.044 ----- 1.354 0.286 -0.995 0.585 RESID 24 (L): 3.027 ----- -0.040 0.696 -0.611 1.032 RESID 25 (V): -0.167 ----- -0.439 0.283 -0.380 1.065 RESID 26 (V): -1.623 ----- -0.700 -0.014 -0.467 0.781 RESID 27 (T): -0.322 ----- 0.673 1.048 ----- 0.066 RESID 28 (L): 1.355 ----- -0.426 -0.313 -0.562 0.333 RESID 29 (A): -0.626 ----- -1.134 0.478 -0.587 0.894 RESID 30 (W): -0.223 ----- -0.599 0.163 -0.488 0.421 RESID 31 (H): -2.058 ----- 0.238 -0.298 -0.497 0.121 RESID 32 (V): 2.006 ----- 0.519 0.287 -0.286 0.680 RESID 33 (K): -0.496 ----- -1.275 -0.904 -0.548 0.528 RESID 34 (G): 1.982 ----- -1.414 -0.382 ----- 0.122 RESID 35 (R): -3.449 ----- -1.894 -2.690 -0.085 0.063 RESID 36 (L): -0.877 ----- -1.872 -2.331 0.307 -0.149 RESID 37 (V): 0.960 ----- -1.479 -8.233 2.670 0.513 RESID 38 (P): ----- ----- -1.467 -1.710 -0.134 ----- RESID 39 (G): 1.743 ----- -1.301 -1.201 ----- 0.615 RESID 40 (A): -0.786 ----- -0.067 -0.907 -0.219 0.345 RESID 41 (T): -0.139 ----- 1.809 -0.399 1.216 0.584 RESID 42 (Y): -0.515 ----- 2.152 2.994 -0.626 0.758 RESID 43 (L): -5.717 ----- 0.264 -0.109 -0.062 -0.651 RESID 44 (S): -1.615 ----- -0.056 0.598 -0.095 -0.087 RESID 45 (L): -7.688 ----- -1.783 0.016 -0.677 -0.634 RESID 46 (G): -2.962 ----- -0.663 0.223 ----- -0.374 RESID 47 (V): 1.293 ----- 0.700 0.374 -1.255 0.210 RESID 48 (W): -3.407 ----- -0.031 -0.511 -0.141 -0.596 RESID 49 (P): ----- ----- -0.536 1.220 -0.535 ----- RESID 50 (L): -3.909 ----- 0.163 -0.142 -0.664 -0.752 RESID 51 (L): 1.748 ----- -0.458 -0.391 -0.159 0.509 RESID 52 (L): -0.331 ----- -0.700 0.279 0.314 0.747 RESID 53 (V): 2.194 ----- 0.173 0.591 -0.293 0.241 RESID 54 (R): -1.571 ----- 0.503 -1.155 -0.633 0.154 RESID 55 (L): -0.808 ----- -0.505 -0.708 0.158 0.322 RESID 56 (L): -2.239 ----- -1.289 -1.610 0.166 0.473 RESID 57 (R): -1.123 ----- -2.315 -4.997 0.667 -0.406 RESID 58 (P): ----- ----- 0.503 -0.061 -0.828 ----- RESID 59 (H): 3.004 ----- 1.371 -0.471 0.271 0.451 RESID 60 (R): -0.910 ----- 1.255 -0.006 -1.930 -0.701 RESID 61 (A): -3.100 ----- -0.323 -0.762 0.037 -0.414 RESID 62 (L): 1.690 ----- -1.985 -0.168 0.724 0.356 DATA CS_STAT_INFO N RMS: 2.340 ppm Count: 57 Average Difference: 0.611 +/- 2.279 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 61 Average Difference: 0.289 +/- 1.021 ppm DATA CS_STAT_INFO CA RMS: 1.632 ppm Count: 61 Average Difference: 0.521 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 0.715 ppm Count: 54 Average Difference: 0.070 +/- 0.718 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 57 Average Difference: -0.281 +/- 0.468 ppm