For BMRB entry 19185: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 118.372 -5.832 RESID 2 (T): HA 4.713 4.713 4.356 0.357 RESID 2 (T): C 174.853 174.853 175.622 -0.769 RESID 2 (T): CA 59.734 59.734 60.671 -0.937 RESID 2 (T): CB 71.378 71.378 70.030 1.348 RESID 2 (T): H 8.189 8.189 7.214 0.975 RESID 3 (L): N 121.600 121.600 127.291 -5.691 RESID 3 (L): HA 4.101 4.101 4.137 -0.036 RESID 3 (L): C 178.488 178.488 178.463 0.025 RESID 3 (L): CA 58.153 58.153 56.954 1.199 RESID 3 (L): CB 41.443 41.443 41.629 -0.186 RESID 3 (L): H 8.997 8.997 8.844 0.153 RESID 4 (I): N 116.394 116.394 120.025 -3.631 RESID 4 (I): HA 3.798 3.798 3.624 0.174 RESID 4 (I): C 176.847 176.847 177.905 -1.058 RESID 4 (I): CA 63.784 63.784 64.758 -0.974 RESID 4 (I): CB 37.077 37.077 37.252 -0.175 RESID 4 (I): H 8.173 8.173 7.695 0.478 RESID 5 (E): N 118.842 118.842 119.333 -0.491 RESID 5 (E): HA 3.773 3.773 3.964 -0.191 RESID 5 (E): C 177.554 177.554 179.476 -1.922 RESID 5 (E): CA 59.598 59.598 59.568 0.030 RESID 5 (E): CB 28.852 28.852 28.915 -0.063 RESID 5 (E): H 7.394 7.394 7.627 -0.233 RESID 6 (L): N 117.867 117.867 119.727 -1.860 RESID 6 (L): HA 3.916 3.916 4.005 -0.089 RESID 6 (L): C 177.832 177.832 179.225 -1.393 RESID 6 (L): CA 58.013 58.013 57.643 0.370 RESID 6 (L): CB 41.610 41.610 41.700 -0.090 RESID 6 (L): H 7.885 7.885 7.383 0.502 RESID 7 (L): N 117.636 117.636 119.821 -2.185 RESID 7 (L): HA 3.890 3.890 3.895 -0.005 RESID 7 (L): C 178.135 178.135 179.361 -1.226 RESID 7 (L): CA 57.912 57.912 58.007 -0.095 RESID 7 (L): CB 41.467 41.467 41.646 -0.179 RESID 7 (L): H 8.328 8.328 8.079 0.249 RESID 8 (I): N 117.838 117.838 119.195 -1.357 RESID 8 (I): HA 3.569 3.569 3.590 -0.021 RESID 8 (I): C 177.150 177.150 177.879 -0.729 RESID 8 (I): CA 65.202 65.202 65.761 -0.559 RESID 8 (I): CB 37.215 37.215 37.735 -0.520 RESID 8 (I): H 8.054 8.054 7.923 0.131 RESID 9 (V): N 118.866 118.866 119.819 -0.953 RESID 9 (V): HA 3.482 3.482 3.556 -0.074 RESID 9 (V): C 177.352 177.352 178.087 -0.735 RESID 9 (V): CA 67.632 67.632 67.188 0.445 RESID 9 (V): CB 31.282 31.282 31.605 -0.323 RESID 9 (V): H 8.026 8.026 7.934 0.092 RESID 10 (V): N 118.095 118.095 118.866 -0.771 RESID 10 (V): HA 3.443 3.443 3.570 -0.127 RESID 10 (V): C 176.948 176.948 177.077 -0.129 RESID 10 (V): CA 67.134 67.134 66.120 1.014 RESID 10 (V): CB 30.978 30.978 31.483 -0.504 RESID 10 (V): H 8.399 8.399 8.020 0.379 RESID 11 (A): N 121.128 121.128 122.324 -1.196 RESID 11 (A): HA 3.921 3.921 4.059 -0.138 RESID 11 (A): C 178.816 178.816 179.591 -0.775 RESID 11 (A): CA 55.340 55.340 55.245 0.095 RESID 11 (A): CB 17.668 17.668 18.295 -0.627 RESID 11 (A): H 8.327 8.327 7.606 0.721 RESID 12 (I): N 116.336 116.336 115.911 0.425 RESID 12 (I): HA 3.562 3.562 3.629 -0.067 RESID 12 (I): C 177.403 177.403 178.038 -0.635 RESID 12 (I): CA 65.303 65.303 64.954 0.349 RESID 12 (I): CB 37.357 37.357 37.700 -0.343 RESID 12 (I): H 8.275 8.275 8.101 0.174 RESID 13 (I): N 118.949 118.949 119.874 -0.925 RESID 13 (I): HA 3.548 3.548 3.778 -0.230 RESID 13 (I): C 177.352 177.352 178.236 -0.884 RESID 13 (I): CA 65.410 65.410 64.711 0.699 RESID 13 (I): CB 36.772 36.772 37.126 -0.353 RESID 13 (I): H 8.313 8.313 7.954 0.359 RESID 14 (G): N 106.566 106.566 108.992 -2.426 RESID 14 (G): C 174.576 174.576 175.998 -1.422 RESID 14 (G): CA 47.509 47.509 47.248 0.261 RESID 14 (G): H 8.656 8.656 7.774 0.882 RESID 15 (I): N 121.111 121.111 122.840 -1.729 RESID 15 (I): HA 3.626 3.626 3.774 -0.148 RESID 15 (I): C 177.226 177.226 177.577 -0.351 RESID 15 (I): CA 65.302 65.302 64.734 0.568 RESID 15 (I): CB 37.740 37.740 38.018 -0.278 RESID 15 (I): H 8.310 8.310 7.481 0.829 RESID 16 (L): N 117.956 117.956 119.925 -1.969 RESID 16 (L): HA 3.966 3.966 3.848 0.118 RESID 16 (L): C 178.665 178.665 179.165 -0.500 RESID 16 (L): CA 57.709 57.709 58.015 -0.306 RESID 16 (L): CB 41.500 41.500 41.163 0.337 RESID 16 (L): H 8.250 8.250 7.835 0.415 RESID 17 (A): N 119.727 119.727 120.683 -0.956 RESID 17 (A): HA 3.916 3.916 4.070 -0.154 RESID 17 (A): C 178.160 178.160 179.247 -1.087 RESID 17 (A): CA 55.059 55.059 54.860 0.199 RESID 17 (A): CB 17.853 17.853 18.038 -0.185 RESID 17 (A): H 8.640 8.640 8.165 0.475 RESID 18 (A): N 117.791 117.791 121.509 -3.718 RESID 18 (A): HA 4.040 4.040 4.055 -0.015 RESID 18 (A): C 178.841 178.841 179.199 -0.358 RESID 18 (A): CA 54.446 54.446 54.919 -0.473 RESID 18 (A): CB 18.169 18.169 18.617 -0.448 RESID 18 (A): H 7.983 7.983 7.720 0.263 RESID 19 (I): N 112.844 112.844 114.577 -1.733 RESID 19 (I): HA 3.988 3.988 4.171 -0.183 RESID 19 (I): C 176.696 176.696 177.579 -0.883 RESID 19 (I): CA 63.024 63.024 62.758 0.266 RESID 19 (I): CB 38.555 38.555 37.672 0.883 RESID 19 (I): H 7.701 7.701 7.671 0.030 RESID 20 (A): N 120.774 120.774 123.873 -3.099 RESID 20 (A): HA 4.271 4.271 4.032 0.239 RESID 20 (A): CA 53.551 53.551 55.140 -1.589 RESID 20 (A): CB 19.883 19.883 18.175 1.708 RESID 20 (A): H 8.086 8.086 7.528 0.558 RESID 21 (I): N 117.619 117.619 118.676 -1.057 RESID 21 (I): HA 4.224 4.224 3.901 0.323 RESID 21 (I): CA 62.626 62.626 66.348 -3.722 RESID 21 (I): CB 36.834 36.834 35.498 1.336 RESID 21 (I): H 8.056 8.056 8.091 -0.035 RESID 22 (P): HA 4.384 4.384 4.229 0.155 RESID 22 (P): CA 65.209 65.209 66.103 -0.894 RESID 22 (P): CB 31.528 31.528 31.064 0.464 RESID 23 (Q): N 115.494 115.494 118.502 -3.008 RESID 23 (Q): HA 4.200 4.200 4.112 0.088 RESID 23 (Q): C 176.898 176.898 178.773 -1.875 RESID 23 (Q): CA 57.426 57.426 58.989 -1.563 RESID 23 (Q): CB 28.037 28.037 28.732 -0.695 RESID 23 (Q): H 8.123 8.123 7.850 0.273 RESID 24 (F): N 118.541 118.541 119.513 -0.972 RESID 24 (F): HA 4.672 4.672 4.564 0.108 RESID 24 (F): C 176.494 176.494 177.307 -0.813 RESID 24 (F): CA 58.317 58.317 59.351 -1.034 RESID 24 (F): CB 38.912 38.912 39.529 -0.617 RESID 24 (F): H 8.068 8.068 8.420 -0.352 RESID 25 (S): N 115.228 115.228 116.801 -1.573 RESID 25 (S): HA 4.278 4.278 3.955 0.323 RESID 25 (S): C 175.308 175.308 176.580 -1.272 RESID 25 (S): CA 60.288 60.288 62.415 -2.127 RESID 25 (S): CB 63.278 63.278 63.133 0.145 RESID 25 (S): H 8.081 8.081 8.428 -0.347 RESID 26 (A): N 123.792 123.792 122.311 1.481 RESID 26 (A): HA 4.196 4.196 4.175 0.021 RESID 26 (A): C 178.387 178.387 179.199 -0.812 RESID 26 (A): CA 53.649 53.649 54.467 -0.818 RESID 26 (A): CB 18.468 18.468 18.221 0.247 RESID 26 (A): H 8.151 8.151 7.983 0.168 RESID 27 (Y): N 116.956 116.956 120.380 -3.424 RESID 27 (Y): HA 4.380 4.380 4.167 0.213 RESID 27 (Y): C 176.090 176.090 177.624 -1.534 RESID 27 (Y): CA 58.961 58.961 61.487 -2.526 RESID 27 (Y): CB 38.370 38.370 38.633 -0.263 RESID 27 (Y): H 7.830 7.830 7.582 0.248 RESID 28 (R): N 119.962 119.962 118.249 1.713 RESID 28 (R): HA 4.134 4.134 3.853 0.281 RESID 28 (R): C 176.595 176.595 178.856 -2.261 RESID 28 (R): CA 57.237 57.237 59.224 -1.987 RESID 28 (R): CB 30.472 30.472 29.897 0.575 RESID 28 (R): H 7.814 7.814 7.938 -0.124 RESID 29 (V): N 118.483 118.483 119.745 -1.262 RESID 29 (V): HA 3.966 3.966 3.770 0.196 RESID 29 (V): C 176.545 176.545 177.285 -0.740 RESID 29 (V): CA 63.457 63.457 66.260 -2.803 RESID 29 (V): CB 32.216 32.216 31.344 0.872 RESID 29 (V): H 7.819 7.819 7.726 0.093 RESID 30 (K): N 122.256 122.256 119.621 2.635 RESID 30 (K): HA 4.199 4.199 4.094 0.105 RESID 30 (K): CA 57.014 57.014 59.354 -2.340 RESID 30 (K): CB 32.637 32.637 31.895 0.742 RESID 30 (K): H 7.962 7.962 7.956 0.006 RESID 31 (A): N 122.625 122.625 122.317 0.308 RESID 31 (A): HA 4.208 4.208 4.030 0.178 RESID 31 (A): C 177.680 177.680 179.228 -1.548 RESID 31 (A): CA 52.849 52.849 54.396 -1.547 RESID 31 (A): CB 19.030 19.030 17.752 1.278 RESID 31 (A): H 8.053 8.053 7.852 0.201 RESID 32 (Y): N 118.444 118.444 120.194 -1.750 RESID 32 (Y): HA 4.448 4.448 4.066 0.382 RESID 32 (Y): C 175.686 175.686 177.628 -1.942 RESID 32 (Y): CA 58.576 58.576 61.964 -3.388 RESID 32 (Y): CB 38.471 38.471 38.642 -0.171 RESID 32 (Y): H 8.016 8.016 7.875 0.141 RESID 33 (N): N 119.421 119.421 116.388 3.033 RESID 33 (N): HA 4.653 4.653 4.438 0.215 RESID 33 (N): C 175.510 175.510 177.832 -2.322 RESID 33 (N): CA 53.558 53.558 55.700 -2.142 RESID 33 (N): CB 38.791 38.791 37.930 0.861 RESID 33 (N): H 8.174 8.174 8.335 -0.161 RESID 34 (S): N 116.151 116.151 117.495 -1.344 RESID 34 (S): HA 4.359 4.359 4.098 0.261 RESID 34 (S): C 174.727 174.727 175.854 -1.127 RESID 34 (S): CA 59.127 59.127 61.512 -2.385 RESID 34 (S): CB 63.582 63.582 62.926 0.656 RESID 34 (S): H 8.143 8.143 8.238 -0.095 RESID 35 (A): N 125.119 125.119 123.175 1.944 RESID 35 (A): HA 4.337 4.337 4.065 0.272 RESID 35 (A): C 177.807 177.807 179.253 -1.446 RESID 35 (A): CA 53.051 53.051 54.666 -1.615 RESID 35 (A): CB 18.962 18.962 18.150 0.812 RESID 35 (A): H 8.204 8.204 7.797 0.407 RESID 36 (A): N 121.508 121.508 120.980 0.528 RESID 36 (A): HA 4.290 4.290 3.840 0.450 RESID 36 (A): C 178.059 178.059 179.512 -1.453 RESID 36 (A): CA 52.950 52.950 54.925 -1.974 RESID 36 (A): CB 19.030 19.030 17.881 1.149 RESID 36 (A): H 8.134 8.134 7.876 0.258 RESID 37 (S): N 113.501 113.501 113.722 -0.221 RESID 37 (S): HA 4.365 4.365 4.085 0.280 RESID 37 (S): C 175.384 175.384 176.884 -1.500 RESID 37 (S): CA 59.127 59.127 61.374 -2.247 RESID 37 (S): CB 63.379 63.379 63.133 0.246 RESID 37 (S): H 8.071 8.071 8.037 0.034 RESID 38 (S): N 117.437 117.437 117.360 0.077 RESID 38 (S): HA 4.371 4.371 4.119 0.252 RESID 38 (S): C 174.828 174.828 176.453 -1.625 RESID 38 (S): CA 59.485 59.485 62.102 -2.617 RESID 38 (S): CB 63.379 63.379 63.052 0.327 RESID 38 (S): H 8.170 8.170 7.950 0.220 RESID 39 (D): N 121.556 121.556 123.215 -1.659 RESID 39 (D): HA 4.596 4.596 4.394 0.202 RESID 39 (D): C 177.226 177.226 178.044 -0.818 RESID 39 (D): CA 55.191 55.191 57.174 -1.983 RESID 39 (D): CB 40.395 40.395 40.874 -0.479 RESID 39 (D): H 8.216 8.216 7.979 0.237 RESID 40 (L): N 121.423 121.423 117.991 3.432 RESID 40 (L): HA 4.182 4.182 4.128 0.054 RESID 40 (L): C 178.109 178.109 178.720 -0.611 RESID 40 (L): CA 56.702 56.702 57.157 -0.455 RESID 40 (L): CB 41.508 41.508 41.760 -0.252 RESID 40 (L): H 8.265 8.265 7.508 0.757 RESID 41 (R): N 119.425 119.425 117.811 1.614 RESID 41 (R): HA 4.060 4.060 4.086 -0.026 RESID 41 (R): C 178.160 178.160 177.756 0.404 RESID 41 (R): CA 58.926 58.926 59.392 -0.466 RESID 41 (R): CB 29.763 29.763 30.578 -0.815 RESID 41 (R): H 8.109 8.109 8.042 0.067 RESID 42 (N): N 117.770 117.770 118.183 -0.413 RESID 42 (N): HA 4.623 4.623 4.498 0.125 RESID 42 (N): C 177.049 177.049 178.057 -1.008 RESID 42 (N): CA 54.671 54.671 56.241 -1.570 RESID 42 (N): CB 37.965 37.965 38.464 -0.499 RESID 42 (N): H 8.239 8.239 8.049 0.190 RESID 43 (L): N 122.159 122.159 118.923 3.236 RESID 43 (L): HA 4.158 4.158 4.136 0.022 RESID 43 (L): C 177.504 177.504 178.695 -1.191 RESID 43 (L): CA 57.507 57.507 57.407 0.100 RESID 43 (L): CB 41.739 41.739 41.879 -0.140 RESID 43 (L): H 8.048 8.048 7.628 0.420 RESID 44 (K): N 119.015 119.015 120.057 -1.042 RESID 44 (K): HA 3.896 3.896 4.054 -0.158 RESID 44 (K): C 178.059 178.059 178.745 -0.686 RESID 44 (K): CA 60.139 60.139 59.468 0.671 RESID 44 (K): CB 32.396 32.396 32.289 0.107 RESID 44 (K): H 8.212 8.212 7.465 0.747 RESID 45 (T): N 113.770 113.770 115.198 -1.428 RESID 45 (T): HA 4.032 4.032 4.294 -0.262 RESID 45 (T): C 176.469 176.469 176.301 0.168 RESID 45 (T): CA 65.303 65.303 65.824 -0.521 RESID 45 (T): CB 68.645 68.645 68.558 0.087 RESID 45 (T): H 8.080 8.080 8.170 -0.090 RESID 46 (A): N 124.926 124.926 123.938 0.988 RESID 46 (A): HA 4.173 4.173 4.169 0.004 RESID 46 (A): C 179.977 179.977 179.418 0.559 RESID 46 (A): CA 54.880 54.880 54.922 -0.042 RESID 46 (A): CB 18.228 18.228 18.015 0.213 RESID 46 (A): H 8.048 8.048 7.563 0.485 RESID 47 (L): N 118.030 118.030 119.960 -1.930 RESID 47 (L): HA 4.088 4.088 4.151 -0.063 RESID 47 (L): C 177.832 177.832 178.898 -1.066 RESID 47 (L): CA 57.388 57.388 58.094 -0.706 RESID 47 (L): CB 41.812 41.812 42.185 -0.373 RESID 47 (L): H 8.257 8.257 7.762 0.495 RESID 48 (E): N 117.324 117.324 118.139 -0.815 RESID 48 (E): HA 4.053 4.053 4.038 0.015 RESID 48 (E): C 178.690 178.690 179.380 -0.690 RESID 48 (E): CA 58.823 58.823 59.552 -0.729 RESID 48 (E): CB 28.649 28.649 29.380 -0.731 RESID 48 (E): H 8.282 8.282 8.514 -0.232 RESID 49 (S): N 114.057 114.057 114.654 -0.597 RESID 49 (S): HA 4.330 4.330 4.311 0.019 RESID 49 (S): C 175.283 175.283 175.955 -0.672 RESID 49 (S): CA 60.589 60.589 60.823 -0.234 RESID 49 (S): CB 63.076 63.076 63.155 -0.079 RESID 49 (S): H 8.059 8.059 7.756 0.303 RESID 50 (A): N 123.125 123.125 123.982 -0.857 RESID 50 (A): HA 4.150 4.150 4.159 -0.009 RESID 50 (A): C 178.034 178.034 178.877 -0.843 RESID 50 (A): CA 53.760 53.760 54.419 -0.659 RESID 50 (A): CB 18.524 18.524 18.966 -0.442 RESID 50 (A): H 7.776 7.776 7.930 -0.154 RESID 51 (F): N 114.586 114.586 115.710 -1.124 RESID 51 (F): HA 4.590 4.590 4.480 0.110 RESID 51 (F): C 175.560 175.560 175.366 0.194 RESID 51 (F): CA 57.941 57.941 58.393 -0.452 RESID 51 (F): CB 39.306 39.306 39.783 -0.477 RESID 51 (F): H 7.782 7.782 7.973 -0.191 RESID 52 (A): N 122.550 122.550 121.118 1.432 RESID 52 (A): HA 4.333 4.333 4.028 0.305 RESID 52 (A): C 177.529 177.529 178.529 -1.000 RESID 52 (A): CA 52.950 52.950 52.546 0.404 RESID 52 (A): CB 19.334 19.334 16.373 2.961 RESID 52 (A): H 7.731 7.731 7.476 0.255 RESID 53 (D): N 118.118 118.118 119.333 -1.215 RESID 53 (D): HA 4.664 4.664 4.401 0.263 RESID 53 (D): C 175.686 175.686 177.887 -2.201 RESID 53 (D): CA 53.861 53.861 57.438 -3.577 RESID 53 (D): CB 40.118 40.118 41.115 -0.997 RESID 53 (D): H 8.230 8.230 8.326 -0.096 RESID 54 (D): N 119.502 119.502 119.261 0.241 RESID 54 (D): HA 4.664 4.664 4.493 0.171 RESID 54 (D): CA 53.861 53.861 57.301 -3.440 RESID 54 (D): CB 39.888 39.888 40.546 -0.658 RESID 54 (D): H 8.217 8.217 8.548 -0.331 RESID 55 (Q): N 119.498 119.498 117.978 1.520 RESID 55 (Q): HA 4.323 4.323 4.094 0.229 RESID 55 (Q): C 175.712 175.712 177.251 -1.539 RESID 55 (Q): CA 55.812 55.812 58.272 -2.460 RESID 55 (Q): CB 29.358 29.358 28.426 0.932 RESID 55 (Q): H 8.160 8.160 8.167 -0.007 RESID 56 (T): N 114.937 114.937 113.715 1.222 RESID 56 (T): HA 4.217 4.217 4.349 -0.132 RESID 56 (T): C 173.642 173.642 173.733 -0.091 RESID 56 (T): CA 61.962 61.962 63.224 -1.262 RESID 56 (T): CB 69.556 69.556 69.139 0.416 RESID 56 (T): H 7.999 7.999 7.701 0.298 RESID 57 (Y): N 122.914 122.914 121.946 0.968 RESID 57 (Y): HA 4.837 4.837 4.806 0.031 RESID 57 (Y): CA 55.439 55.439 54.864 0.575 RESID 57 (Y): CB 38.268 38.268 39.507 -1.239 RESID 57 (Y): H 8.113 8.113 7.518 0.595 RESID 58 (P): HA 4.824 4.824 4.736 0.088 RESID 58 (P): CA 62.976 62.976 61.530 1.446 RESID 58 (P): CB 30.788 30.788 31.808 -1.020 RESID 59 (P): HA 4.482 4.482 4.384 0.098 RESID 59 (P): C 176.873 176.873 176.346 0.527 RESID 59 (P): CA 62.911 62.911 63.378 -0.467 RESID 59 (P): CB 31.991 31.991 32.097 -0.106 RESID 60 (E): N 120.610 120.610 121.342 -0.732 RESID 60 (E): HA 4.373 4.373 4.040 0.333 RESID 60 (E): C 175.459 175.459 175.947 -0.488 RESID 60 (E): CA 55.988 55.988 56.851 -0.863 RESID 60 (E): CB 29.662 29.662 27.606 2.056 RESID 60 (E): H 8.410 8.410 8.784 -0.374 N HA C CA CB H RESID 3 (L): -5.691 -0.036 0.025 1.199 -0.186 0.153 RESID 4 (I): -3.631 0.174 -1.058 -0.974 -0.175 0.478 RESID 5 (E): -0.491 -0.191 -1.922 0.030 -0.063 -0.233 RESID 6 (L): -1.860 -0.089 -1.393 0.370 -0.090 0.502 RESID 7 (L): -2.185 -0.005 -1.226 -0.095 -0.179 0.249 RESID 8 (I): -1.357 -0.021 -0.729 -0.559 -0.520 0.131 RESID 9 (V): -0.953 -0.074 -0.735 0.445 -0.323 0.092 RESID 10 (V): -0.771 -0.127 -0.129 1.014 -0.504 0.379 RESID 11 (A): -1.196 -0.138 -0.775 0.095 -0.627 0.721 RESID 12 (I): 0.425 -0.067 -0.635 0.349 -0.343 0.174 RESID 13 (I): -0.925 -0.230 -0.884 0.699 -0.353 0.359 RESID 14 (G): -2.426 ----- -1.422 0.261 ----- 0.882 RESID 15 (I): -1.729 -0.148 -0.351 0.568 -0.278 0.829 RESID 16 (L): -1.969 0.118 -0.500 -0.306 0.337 0.415 RESID 17 (A): -0.956 -0.154 -1.087 0.199 -0.185 0.475 RESID 18 (A): -3.718 -0.015 -0.358 -0.473 -0.448 0.263 RESID 19 (I): -1.733 -0.183 -0.883 0.266 0.883 0.030 RESID 20 (A): -3.099 0.239 ----- -1.589 1.708 0.558 RESID 21 (I): -1.057 0.323 ----- -3.722 1.336 -0.035 RESID 22 (P): ----- 0.155 ----- -0.894 0.464 ----- RESID 23 (Q): -3.008 0.088 -1.875 -1.563 -0.695 0.273 RESID 24 (F): -0.972 0.108 -0.813 -1.034 -0.617 -0.352 RESID 25 (S): -1.573 0.323 -1.272 -2.127 0.145 -0.347 RESID 26 (A): 1.481 0.021 -0.812 -0.818 0.247 0.168 RESID 27 (Y): -3.424 0.213 -1.534 -2.526 -0.263 0.248 RESID 28 (R): 1.713 0.281 -2.261 -1.987 0.575 -0.124 RESID 29 (V): -1.262 0.196 -0.740 -2.803 0.872 0.093 RESID 30 (K): 2.635 0.105 ----- -2.340 0.742 0.006 RESID 31 (A): 0.308 0.178 -1.548 -1.547 1.278 0.201 RESID 32 (Y): -1.750 0.382 -1.942 -3.388 -0.171 0.141 RESID 33 (N): 3.033 0.215 -2.322 -2.142 0.861 -0.161 RESID 34 (S): -1.344 0.261 -1.127 -2.385 0.656 -0.095 RESID 35 (A): 1.944 0.272 -1.446 -1.615 0.812 0.407 RESID 36 (A): 0.528 0.450 -1.453 -1.974 1.149 0.258 RESID 37 (S): -0.221 0.280 -1.500 -2.247 0.246 0.034 RESID 38 (S): 0.077 0.252 -1.625 -2.617 0.327 0.220 RESID 39 (D): -1.659 0.202 -0.818 -1.983 -0.479 0.237 RESID 40 (L): 3.432 0.054 -0.611 -0.455 -0.252 0.757 RESID 41 (R): 1.614 -0.026 0.404 -0.466 -0.815 0.067 RESID 42 (N): -0.413 0.125 -1.008 -1.570 -0.499 0.190 RESID 43 (L): 3.236 0.022 -1.191 0.100 -0.140 0.420 RESID 44 (K): -1.042 -0.158 -0.686 0.671 0.107 0.747 RESID 45 (T): -1.428 -0.262 0.168 -0.521 0.087 -0.090 RESID 46 (A): 0.988 0.004 0.559 -0.042 0.213 0.485 RESID 47 (L): -1.930 -0.063 -1.066 -0.706 -0.373 0.495 RESID 48 (E): -0.815 0.015 -0.690 -0.729 -0.731 -0.232 RESID 49 (S): -0.597 0.019 -0.672 -0.234 -0.079 0.303 RESID 50 (A): -0.857 -0.009 -0.843 -0.659 -0.442 -0.154 RESID 51 (F): -1.124 0.110 0.194 -0.452 -0.477 -0.191 RESID 52 (A): 1.432 0.305 -1.000 0.404 2.961 0.255 RESID 53 (D): -1.215 0.263 -2.201 -3.577 -0.997 -0.096 RESID 54 (D): 0.241 0.171 ----- -3.440 -0.658 -0.331 RESID 55 (Q): 1.520 0.229 -1.539 -2.460 0.932 -0.007 RESID 56 (T): 1.222 -0.132 -0.091 -1.262 0.416 0.298 RESID 57 (Y): 0.968 0.031 ----- 0.575 -1.239 0.595 RESID 58 (P): ----- 0.088 ----- 1.446 -1.020 ----- RESID 59 (P): ----- 0.098 0.527 -0.467 -0.106 ----- RESID 60 (E): -0.732 0.333 -0.488 -0.863 2.056 -0.374 DATA CS_STAT_INFO N RMS: 2.065 ppm Count: 56 Average Difference: 0.717 +/- 1.954 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 60 Average Difference: -0.079 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 1.149 ppm Count: 52 Average Difference: 0.926 +/- 0.686 ppm DATA CS_STAT_INFO CA RMS: 1.560 ppm Count: 59 Average Difference: 0.913 +/- 1.276 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 58 Average Difference: -0.111 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 56 Average Difference: -0.210 +/- 0.327 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 118.812 -6.272 RESID 2 (T): HA 4.713 4.713 4.811 -0.098 RESID 2 (T): C 174.853 174.853 175.340 -0.487 RESID 2 (T): CA 59.734 59.734 60.904 -1.170 RESID 2 (T): CB 71.378 71.378 70.226 1.152 RESID 2 (T): H 8.189 8.189 8.426 -0.237 RESID 3 (L): N 121.600 121.600 126.911 -5.311 RESID 3 (L): HA 4.101 4.101 4.090 0.011 RESID 3 (L): C 178.488 178.488 178.786 -0.298 RESID 3 (L): CA 58.153 58.153 57.068 1.085 RESID 3 (L): CB 41.443 41.443 41.971 -0.528 RESID 3 (L): H 8.997 8.997 9.027 -0.030 RESID 4 (I): N 116.394 116.394 119.368 -2.974 RESID 4 (I): HA 3.798 3.798 3.730 0.068 RESID 4 (I): C 176.847 176.847 178.268 -1.421 RESID 4 (I): CA 63.784 63.784 64.373 -0.588 RESID 4 (I): CB 37.077 37.077 36.468 0.609 RESID 4 (I): H 8.173 8.173 7.502 0.671 RESID 5 (E): N 118.842 118.842 119.426 -0.584 RESID 5 (E): HA 3.773 3.773 4.138 -0.365 RESID 5 (E): C 177.554 177.554 179.704 -2.150 RESID 5 (E): CA 59.598 59.598 59.115 0.483 RESID 5 (E): CB 28.852 28.852 29.070 -0.218 RESID 5 (E): H 7.394 7.394 7.799 -0.405 RESID 6 (L): N 117.867 117.867 119.958 -2.091 RESID 6 (L): HA 3.916 3.916 4.061 -0.145 RESID 6 (L): C 177.832 177.832 179.268 -1.436 RESID 6 (L): CA 58.013 58.013 57.710 0.303 RESID 6 (L): CB 41.610 41.610 41.550 0.060 RESID 6 (L): H 7.885 7.885 7.994 -0.109 RESID 7 (L): N 117.636 117.636 120.451 -2.815 RESID 7 (L): HA 3.890 3.890 4.053 -0.163 RESID 7 (L): C 178.135 178.135 178.784 -0.649 RESID 7 (L): CA 57.912 57.912 57.931 -0.019 RESID 7 (L): CB 41.467 41.467 41.835 -0.368 RESID 7 (L): H 8.328 8.328 7.754 0.574 RESID 8 (I): N 117.838 117.838 119.412 -1.574 RESID 8 (I): HA 3.569 3.569 3.591 -0.022 RESID 8 (I): C 177.150 177.150 177.859 -0.709 RESID 8 (I): CA 65.202 65.202 65.868 -0.666 RESID 8 (I): CB 37.215 37.215 37.820 -0.605 RESID 8 (I): H 8.054 8.054 7.747 0.307 RESID 9 (V): N 118.866 118.866 120.129 -1.263 RESID 9 (V): HA 3.482 3.482 3.574 -0.092 RESID 9 (V): C 177.352 177.352 177.880 -0.528 RESID 9 (V): CA 67.632 67.632 67.252 0.380 RESID 9 (V): CB 31.282 31.282 31.644 -0.362 RESID 9 (V): H 8.026 8.026 8.040 -0.014 RESID 10 (V): N 118.095 118.095 118.540 -0.445 RESID 10 (V): HA 3.443 3.443 3.659 -0.216 RESID 10 (V): C 176.948 176.948 177.348 -0.400 RESID 10 (V): CA 67.134 67.134 65.475 1.659 RESID 10 (V): CB 30.978 30.978 31.616 -0.638 RESID 10 (V): H 8.399 8.399 7.936 0.463 RESID 11 (A): N 121.128 121.128 122.748 -1.620 RESID 11 (A): HA 3.921 3.921 4.070 -0.149 RESID 11 (A): C 178.816 178.816 179.381 -0.565 RESID 11 (A): CA 55.340 55.340 55.263 0.077 RESID 11 (A): CB 17.668 17.668 18.358 -0.690 RESID 11 (A): H 8.327 8.327 7.616 0.711 RESID 12 (I): N 116.336 116.336 115.992 0.344 RESID 12 (I): HA 3.562 3.562 3.669 -0.107 RESID 12 (I): C 177.403 177.403 177.939 -0.536 RESID 12 (I): CA 65.303 65.303 64.931 0.372 RESID 12 (I): CB 37.357 37.357 37.755 -0.398 RESID 12 (I): H 8.275 8.275 8.105 0.170 RESID 13 (I): N 118.949 118.949 120.036 -1.087 RESID 13 (I): HA 3.548 3.548 3.744 -0.196 RESID 13 (I): C 177.352 177.352 178.325 -0.973 RESID 13 (I): CA 65.410 65.410 64.858 0.552 RESID 13 (I): CB 36.772 36.772 37.008 -0.236 RESID 13 (I): H 8.313 8.313 7.900 0.413 RESID 14 (G): N 106.566 106.566 108.923 -2.357 RESID 14 (G): C 174.576 174.576 175.913 -1.337 RESID 14 (G): CA 47.509 47.509 47.230 0.279 RESID 14 (G): H 8.656 8.656 7.648 1.008 RESID 15 (I): N 121.111 121.111 122.906 -1.795 RESID 15 (I): HA 3.626 3.626 3.747 -0.121 RESID 15 (I): C 177.226 177.226 177.634 -0.408 RESID 15 (I): CA 65.302 65.302 64.772 0.530 RESID 15 (I): CB 37.740 37.740 38.010 -0.270 RESID 15 (I): H 8.310 8.310 7.483 0.827 RESID 16 (L): N 117.956 117.956 119.515 -1.559 RESID 16 (L): HA 3.966 3.966 3.895 0.071 RESID 16 (L): C 178.665 178.665 179.199 -0.534 RESID 16 (L): CA 57.709 57.709 57.840 -0.131 RESID 16 (L): CB 41.500 41.500 41.026 0.474 RESID 16 (L): H 8.250 8.250 8.088 0.162 RESID 17 (A): N 119.727 119.727 121.482 -1.755 RESID 17 (A): HA 3.916 3.916 4.035 -0.119 RESID 17 (A): C 178.160 178.160 179.174 -1.014 RESID 17 (A): CA 55.059 55.059 54.969 0.090 RESID 17 (A): CB 17.853 17.853 18.013 -0.160 RESID 17 (A): H 8.640 8.640 7.992 0.648 RESID 18 (A): N 117.791 117.791 120.889 -3.098 RESID 18 (A): HA 4.040 4.040 4.082 -0.042 RESID 18 (A): C 178.841 178.841 179.068 -0.227 RESID 18 (A): CA 54.446 54.446 54.801 -0.355 RESID 18 (A): CB 18.169 18.169 18.635 -0.466 RESID 18 (A): H 7.983 7.983 7.764 0.219 RESID 19 (I): N 112.844 112.844 113.824 -0.980 RESID 19 (I): HA 3.988 3.988 4.267 -0.279 RESID 19 (I): C 176.696 176.696 177.457 -0.761 RESID 19 (I): CA 63.024 63.024 62.475 0.549 RESID 19 (I): CB 38.555 38.555 37.880 0.675 RESID 19 (I): H 7.701 7.701 7.839 -0.138 RESID 20 (A): N 120.774 120.774 123.987 -3.213 RESID 20 (A): HA 4.271 4.271 4.089 0.182 RESID 20 (A): CA 53.551 53.551 55.104 -1.553 RESID 20 (A): CB 19.883 19.883 18.216 1.667 RESID 20 (A): H 8.086 8.086 7.530 0.556 RESID 21 (I): N 117.619 117.619 118.847 -1.228 RESID 21 (I): HA 4.224 4.224 3.920 0.304 RESID 21 (I): CA 62.626 62.626 66.339 -3.713 RESID 21 (I): CB 36.834 36.834 35.625 1.209 RESID 21 (I): H 8.056 8.056 8.037 0.019 RESID 22 (P): HA 4.384 4.384 4.273 0.111 RESID 22 (P): CA 65.209 65.209 66.005 -0.796 RESID 22 (P): CB 31.528 31.528 31.080 0.448 RESID 23 (Q): N 115.494 115.494 118.768 -3.274 RESID 23 (Q): HA 4.200 4.200 4.116 0.084 RESID 23 (Q): C 176.898 176.898 178.599 -1.701 RESID 23 (Q): CA 57.426 57.426 59.091 -1.665 RESID 23 (Q): CB 28.037 28.037 28.686 -0.649 RESID 23 (Q): H 8.123 8.123 8.001 0.122 RESID 24 (F): N 118.541 118.541 119.624 -1.083 RESID 24 (F): HA 4.672 4.672 4.525 0.147 RESID 24 (F): C 176.494 176.494 177.339 -0.845 RESID 24 (F): CA 58.317 58.317 59.593 -1.276 RESID 24 (F): CB 38.912 38.912 39.490 -0.578 RESID 24 (F): H 8.068 8.068 8.144 -0.076 RESID 25 (S): N 115.228 115.228 116.863 -1.635 RESID 25 (S): HA 4.278 4.278 3.934 0.344 RESID 25 (S): C 175.308 175.308 176.580 -1.272 RESID 25 (S): CA 60.288 60.288 62.476 -2.188 RESID 25 (S): CB 63.278 63.278 63.153 0.125 RESID 25 (S): H 8.081 8.081 8.481 -0.400 RESID 26 (A): N 123.792 123.792 122.617 1.175 RESID 26 (A): HA 4.196 4.196 4.088 0.108 RESID 26 (A): C 178.387 178.387 179.199 -0.812 RESID 26 (A): CA 53.649 53.649 54.711 -1.062 RESID 26 (A): CB 18.468 18.468 18.111 0.357 RESID 26 (A): H 8.151 8.151 7.976 0.175 RESID 27 (Y): N 116.956 116.956 120.056 -3.100 RESID 27 (Y): HA 4.380 4.380 4.089 0.291 RESID 27 (Y): C 176.090 176.090 177.781 -1.691 RESID 27 (Y): CA 58.961 58.961 61.854 -2.893 RESID 27 (Y): CB 38.370 38.370 38.570 -0.200 RESID 27 (Y): H 7.830 7.830 7.645 0.185 RESID 28 (R): N 119.962 119.962 118.102 1.860 RESID 28 (R): HA 4.134 4.134 3.904 0.230 RESID 28 (R): C 176.595 176.595 178.865 -2.270 RESID 28 (R): CA 57.237 57.237 59.144 -1.907 RESID 28 (R): CB 30.472 30.472 29.946 0.526 RESID 28 (R): H 7.814 7.814 7.944 -0.130 RESID 29 (V): N 118.483 118.483 120.301 -1.818 RESID 29 (V): HA 3.966 3.966 3.661 0.305 RESID 29 (V): C 176.545 176.545 177.488 -0.943 RESID 29 (V): CA 63.457 63.457 66.287 -2.829 RESID 29 (V): CB 32.216 32.216 31.383 0.833 RESID 29 (V): H 7.819 7.819 7.968 -0.149 RESID 30 (K): N 122.256 122.256 118.570 3.686 RESID 30 (K): HA 4.199 4.199 4.117 0.082 RESID 30 (K): CA 57.014 57.014 59.100 -2.086 RESID 30 (K): CB 32.637 32.637 31.835 0.802 RESID 30 (K): H 7.962 7.962 7.774 0.188 RESID 31 (A): N 122.625 122.625 121.973 0.652 RESID 31 (A): HA 4.208 4.208 4.084 0.124 RESID 31 (A): C 177.680 177.680 179.335 -1.655 RESID 31 (A): CA 52.849 52.849 54.278 -1.429 RESID 31 (A): CB 19.030 19.030 17.954 1.076 RESID 31 (A): H 8.053 8.053 7.815 0.238 RESID 32 (Y): N 118.444 118.444 118.115 0.329 RESID 32 (Y): HA 4.448 4.448 4.231 0.217 RESID 32 (Y): C 175.686 175.686 176.349 -0.663 RESID 32 (Y): CA 58.576 58.576 61.263 -2.687 RESID 32 (Y): CB 38.471 38.471 38.604 -0.133 RESID 32 (Y): H 8.016 8.016 7.923 0.093 RESID 33 (N): N 119.421 119.421 116.252 3.169 RESID 33 (N): HA 4.653 4.653 4.696 -0.043 RESID 33 (N): C 175.510 175.510 176.658 -1.148 RESID 33 (N): CA 53.558 53.558 55.352 -1.794 RESID 33 (N): CB 38.791 38.791 39.614 -0.823 RESID 33 (N): H 8.174 8.174 7.443 0.731 RESID 34 (S): N 116.151 116.151 116.802 -0.651 RESID 34 (S): HA 4.359 4.359 4.127 0.232 RESID 34 (S): C 174.727 174.727 175.935 -1.208 RESID 34 (S): CA 59.127 59.127 61.569 -2.442 RESID 34 (S): CB 63.582 63.582 63.169 0.413 RESID 34 (S): H 8.143 8.143 8.244 -0.101 RESID 35 (A): N 125.119 125.119 123.367 1.752 RESID 35 (A): HA 4.337 4.337 4.031 0.306 RESID 35 (A): C 177.807 177.807 179.165 -1.358 RESID 35 (A): CA 53.051 53.051 54.882 -1.831 RESID 35 (A): CB 18.962 18.962 18.017 0.945 RESID 35 (A): H 8.204 8.204 7.680 0.524 RESID 36 (A): N 121.508 121.508 120.919 0.589 RESID 36 (A): HA 4.290 4.290 3.844 0.446 RESID 36 (A): C 178.059 178.059 179.718 -1.659 RESID 36 (A): CA 52.950 52.950 54.769 -1.819 RESID 36 (A): CB 19.030 19.030 18.079 0.951 RESID 36 (A): H 8.134 8.134 8.058 0.076 RESID 37 (S): N 113.501 113.501 114.858 -1.357 RESID 37 (S): HA 4.365 4.365 4.097 0.268 RESID 37 (S): C 175.384 175.384 176.873 -1.489 RESID 37 (S): CA 59.127 59.127 62.149 -3.022 RESID 37 (S): CB 63.379 63.379 63.039 0.340 RESID 37 (S): H 8.071 8.071 8.049 0.022 RESID 38 (S): N 117.437 117.437 117.799 -0.362 RESID 38 (S): HA 4.371 4.371 4.183 0.188 RESID 38 (S): C 174.828 174.828 176.646 -1.818 RESID 38 (S): CA 59.485 59.485 62.332 -2.847 RESID 38 (S): CB 63.379 63.379 63.046 0.333 RESID 38 (S): H 8.170 8.170 8.122 0.048 RESID 39 (D): N 121.556 121.556 122.980 -1.424 RESID 39 (D): HA 4.596 4.596 4.392 0.204 RESID 39 (D): C 177.226 177.226 178.271 -1.045 RESID 39 (D): CA 55.191 55.191 57.648 -2.457 RESID 39 (D): CB 40.395 40.395 40.816 -0.421 RESID 39 (D): H 8.216 8.216 8.172 0.044 RESID 40 (L): N 121.423 121.423 119.469 1.954 RESID 40 (L): HA 4.182 4.182 4.061 0.121 RESID 40 (L): C 178.109 178.109 179.594 -1.485 RESID 40 (L): CA 56.702 56.702 57.762 -1.060 RESID 40 (L): CB 41.508 41.508 41.372 0.136 RESID 40 (L): H 8.265 8.265 7.600 0.665 RESID 41 (R): N 119.425 119.425 118.939 0.486 RESID 41 (R): HA 4.060 4.060 4.059 0.001 RESID 41 (R): C 178.160 178.160 178.525 -0.365 RESID 41 (R): CA 58.926 58.926 59.644 -0.718 RESID 41 (R): CB 29.763 29.763 29.942 -0.179 RESID 41 (R): H 8.109 8.109 8.430 -0.321 RESID 42 (N): N 117.770 117.770 119.202 -1.432 RESID 42 (N): HA 4.623 4.623 4.536 0.087 RESID 42 (N): C 177.049 177.049 177.830 -0.781 RESID 42 (N): CA 54.671 54.671 55.891 -1.220 RESID 42 (N): CB 37.965 37.965 38.263 -0.298 RESID 42 (N): H 8.239 8.239 8.030 0.209 RESID 43 (L): N 122.159 122.159 119.987 2.172 RESID 43 (L): HA 4.158 4.158 4.142 0.016 RESID 43 (L): C 177.504 177.504 178.517 -1.013 RESID 43 (L): CA 57.507 57.507 57.470 0.037 RESID 43 (L): CB 41.739 41.739 41.770 -0.031 RESID 43 (L): H 8.048 8.048 8.366 -0.318 RESID 44 (K): N 119.015 119.015 120.225 -1.210 RESID 44 (K): HA 3.896 3.896 4.060 -0.164 RESID 44 (K): C 178.059 178.059 179.032 -0.973 RESID 44 (K): CA 60.139 60.139 59.381 0.758 RESID 44 (K): CB 32.396 32.396 32.172 0.224 RESID 44 (K): H 8.212 8.212 7.697 0.515 RESID 45 (T): N 113.770 113.770 114.475 -0.705 RESID 45 (T): HA 4.032 4.032 4.104 -0.072 RESID 45 (T): C 176.469 176.469 176.075 0.394 RESID 45 (T): CA 65.303 65.303 65.727 -0.424 RESID 45 (T): CB 68.645 68.645 68.589 0.056 RESID 45 (T): H 8.080 8.080 8.027 0.053 RESID 46 (A): N 124.926 124.926 124.503 0.423 RESID 46 (A): HA 4.173 4.173 4.143 0.030 RESID 46 (A): C 179.977 179.977 179.619 0.358 RESID 46 (A): CA 54.880 54.880 55.184 -0.303 RESID 46 (A): CB 18.228 18.228 18.139 0.090 RESID 46 (A): H 8.048 8.048 7.518 0.530 RESID 47 (L): N 118.030 118.030 118.428 -0.398 RESID 47 (L): HA 4.088 4.088 4.071 0.017 RESID 47 (L): C 177.832 177.832 179.275 -1.443 RESID 47 (L): CA 57.388 57.388 57.656 -0.268 RESID 47 (L): CB 41.812 41.812 41.414 0.398 RESID 47 (L): H 8.257 8.257 7.797 0.460 RESID 48 (E): N 117.324 117.324 119.982 -2.658 RESID 48 (E): HA 4.053 4.053 4.122 -0.069 RESID 48 (E): C 178.690 178.690 179.111 -0.421 RESID 48 (E): CA 58.823 58.823 59.341 -0.518 RESID 48 (E): CB 28.649 28.649 29.323 -0.674 RESID 48 (E): H 8.282 8.282 8.257 0.025 RESID 49 (S): N 114.057 114.057 115.214 -1.157 RESID 49 (S): HA 4.330 4.330 4.213 0.117 RESID 49 (S): C 175.283 175.283 176.758 -1.475 RESID 49 (S): CA 60.589 60.589 61.120 -0.531 RESID 49 (S): CB 63.076 63.076 62.985 0.091 RESID 49 (S): H 8.059 8.059 8.104 -0.045 RESID 50 (A): N 123.125 123.125 124.347 -1.222 RESID 50 (A): HA 4.150 4.150 4.124 0.026 RESID 50 (A): C 178.034 178.034 179.657 -1.623 RESID 50 (A): CA 53.760 53.760 55.005 -1.246 RESID 50 (A): CB 18.524 18.524 18.253 0.271 RESID 50 (A): H 7.776 7.776 7.748 0.028 RESID 51 (F): N 114.586 114.586 118.574 -3.988 RESID 51 (F): HA 4.590 4.590 4.294 0.296 RESID 51 (F): C 175.560 175.560 176.393 -0.833 RESID 51 (F): CA 57.941 57.941 58.981 -1.040 RESID 51 (F): CB 39.306 39.306 39.475 -0.169 RESID 51 (F): H 7.782 7.782 7.881 -0.099 RESID 52 (A): N 122.550 122.550 122.019 0.531 RESID 52 (A): HA 4.333 4.333 3.875 0.458 RESID 52 (A): C 177.529 177.529 178.176 -0.647 RESID 52 (A): CA 52.950 52.950 54.320 -1.370 RESID 52 (A): CB 19.334 19.334 18.517 0.817 RESID 52 (A): H 7.731 7.731 8.014 -0.283 RESID 53 (D): N 118.118 118.118 117.685 0.433 RESID 53 (D): HA 4.664 4.664 4.326 0.338 RESID 53 (D): C 175.686 175.686 177.636 -1.950 RESID 53 (D): CA 53.861 53.861 57.404 -3.543 RESID 53 (D): CB 40.118 40.118 41.033 -0.915 RESID 53 (D): H 8.230 8.230 7.768 0.462 RESID 54 (D): N 119.502 119.502 115.733 3.769 RESID 54 (D): HA 4.664 4.664 4.407 0.257 RESID 54 (D): CA 53.861 53.861 55.611 -1.750 RESID 54 (D): CB 39.888 39.888 41.002 -1.113 RESID 54 (D): H 8.217 8.217 7.875 0.342 RESID 55 (Q): N 119.498 119.498 115.551 3.947 RESID 55 (Q): HA 4.323 4.323 4.444 -0.121 RESID 55 (Q): C 175.712 175.712 176.513 -0.801 RESID 55 (Q): CA 55.812 55.812 54.737 1.075 RESID 55 (Q): CB 29.358 29.358 28.506 0.852 RESID 55 (Q): H 8.160 8.160 7.146 1.014 RESID 56 (T): N 114.937 114.937 112.947 1.990 RESID 56 (T): HA 4.217 4.217 4.025 0.192 RESID 56 (T): C 173.642 173.642 174.986 -1.344 RESID 56 (T): CA 61.962 61.962 64.606 -2.644 RESID 56 (T): CB 69.556 69.556 69.128 0.428 RESID 56 (T): H 7.999 7.999 7.754 0.245 RESID 57 (Y): N 122.914 122.914 122.251 0.663 RESID 57 (Y): HA 4.837 4.837 4.739 0.098 RESID 57 (Y): CA 55.439 55.439 54.861 0.578 RESID 57 (Y): CB 38.268 38.268 39.562 -1.294 RESID 57 (Y): H 8.113 8.113 7.830 0.283 RESID 58 (P): HA 4.824 4.824 4.569 0.255 RESID 58 (P): CA 62.976 62.976 61.415 1.561 RESID 58 (P): CB 30.788 30.788 31.705 -0.917 RESID 59 (P): HA 4.482 4.482 4.104 0.378 RESID 59 (P): C 176.873 176.873 175.798 1.075 RESID 59 (P): CA 62.911 62.911 63.109 -0.199 RESID 59 (P): CB 31.991 31.991 31.116 0.874 RESID 60 (E): N 120.610 120.610 124.772 -4.162 RESID 60 (E): HA 4.373 4.373 4.148 0.225 RESID 60 (E): C 175.459 175.459 175.461 -0.002 RESID 60 (E): CA 55.988 55.988 56.797 -0.809 RESID 60 (E): CB 29.662 29.662 29.413 0.249 RESID 60 (E): H 8.410 8.410 8.229 0.181 N HA C CA CB H RESID 3 (L): -5.311 0.011 -0.298 1.085 -0.528 -0.030 RESID 4 (I): -2.974 0.068 -1.421 -0.588 0.609 0.671 RESID 5 (E): -0.584 -0.365 -2.150 0.483 -0.218 -0.405 RESID 6 (L): -2.091 -0.145 -1.436 0.303 0.060 -0.109 RESID 7 (L): -2.815 -0.163 -0.649 -0.019 -0.368 0.574 RESID 8 (I): -1.574 -0.022 -0.709 -0.666 -0.605 0.307 RESID 9 (V): -1.263 -0.092 -0.528 0.380 -0.362 -0.014 RESID 10 (V): -0.445 -0.216 -0.400 1.659 -0.638 0.463 RESID 11 (A): -1.620 -0.149 -0.565 0.077 -0.690 0.711 RESID 12 (I): 0.344 -0.107 -0.536 0.372 -0.398 0.170 RESID 13 (I): -1.087 -0.196 -0.973 0.552 -0.236 0.413 RESID 14 (G): -2.357 ----- -1.337 0.279 ----- 1.008 RESID 15 (I): -1.795 -0.121 -0.408 0.530 -0.270 0.827 RESID 16 (L): -1.559 0.071 -0.534 -0.131 0.474 0.162 RESID 17 (A): -1.755 -0.119 -1.014 0.090 -0.160 0.648 RESID 18 (A): -3.098 -0.042 -0.227 -0.355 -0.466 0.219 RESID 19 (I): -0.980 -0.279 -0.761 0.549 0.675 -0.138 RESID 20 (A): -3.213 0.182 ----- -1.553 1.667 0.556 RESID 21 (I): -1.228 0.304 ----- -3.713 1.209 0.019 RESID 22 (P): ----- 0.111 ----- -0.796 0.448 ----- RESID 23 (Q): -3.274 0.084 -1.701 -1.665 -0.649 0.122 RESID 24 (F): -1.083 0.147 -0.845 -1.276 -0.578 -0.076 RESID 25 (S): -1.635 0.344 -1.272 -2.188 0.125 -0.400 RESID 26 (A): 1.175 0.108 -0.812 -1.062 0.357 0.175 RESID 27 (Y): -3.100 0.291 -1.691 -2.893 -0.200 0.185 RESID 28 (R): 1.860 0.230 -2.270 -1.907 0.526 -0.130 RESID 29 (V): -1.818 0.305 -0.943 -2.829 0.833 -0.149 RESID 30 (K): 3.686 0.082 ----- -2.086 0.802 0.188 RESID 31 (A): 0.652 0.124 -1.655 -1.429 1.076 0.238 RESID 32 (Y): 0.329 0.217 -0.663 -2.687 -0.133 0.093 RESID 33 (N): 3.169 -0.043 -1.148 -1.794 -0.823 0.731 RESID 34 (S): -0.651 0.232 -1.208 -2.442 0.413 -0.101 RESID 35 (A): 1.752 0.306 -1.358 -1.831 0.945 0.524 RESID 36 (A): 0.589 0.446 -1.659 -1.819 0.951 0.076 RESID 37 (S): -1.357 0.268 -1.489 -3.022 0.340 0.022 RESID 38 (S): -0.362 0.188 -1.818 -2.847 0.333 0.048 RESID 39 (D): -1.424 0.204 -1.045 -2.457 -0.421 0.044 RESID 40 (L): 1.954 0.121 -1.485 -1.060 0.136 0.665 RESID 41 (R): 0.486 0.001 -0.365 -0.718 -0.179 -0.321 RESID 42 (N): -1.432 0.087 -0.781 -1.220 -0.298 0.209 RESID 43 (L): 2.172 0.016 -1.013 0.037 -0.031 -0.318 RESID 44 (K): -1.210 -0.164 -0.973 0.758 0.224 0.515 RESID 45 (T): -0.705 -0.072 0.394 -0.424 0.056 0.053 RESID 46 (A): 0.423 0.030 0.358 -0.303 0.090 0.530 RESID 47 (L): -0.398 0.017 -1.443 -0.268 0.398 0.460 RESID 48 (E): -2.658 -0.069 -0.421 -0.518 -0.674 0.025 RESID 49 (S): -1.157 0.117 -1.475 -0.531 0.091 -0.045 RESID 50 (A): -1.222 0.026 -1.623 -1.246 0.271 0.028 RESID 51 (F): -3.988 0.296 -0.833 -1.040 -0.169 -0.099 RESID 52 (A): 0.531 0.458 -0.647 -1.370 0.817 -0.283 RESID 53 (D): 0.433 0.338 -1.950 -3.543 -0.915 0.462 RESID 54 (D): 3.769 0.257 ----- -1.750 -1.113 0.342 RESID 55 (Q): 3.947 -0.121 -0.801 1.075 0.852 1.014 RESID 56 (T): 1.990 0.192 -1.344 -2.644 0.428 0.245 RESID 57 (Y): 0.663 0.098 ----- 0.578 -1.294 0.283 RESID 58 (P): ----- 0.255 ----- 1.561 -0.917 ----- RESID 59 (P): ----- 0.378 1.075 -0.199 0.874 ----- RESID 60 (E): -4.162 0.225 -0.002 -0.809 0.249 0.181 DATA CS_STAT_INFO N RMS: 2.272 ppm Count: 56 Average Difference: 0.781 +/- 2.153 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 60 Average Difference: -0.075 +/- 0.187 ppm DATA CS_STAT_INFO C RMS: 1.148 ppm Count: 52 Average Difference: 0.949 +/- 0.653 ppm DATA CS_STAT_INFO CA RMS: 1.563 ppm Count: 59 Average Difference: 0.890 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 0.642 ppm Count: 58 Average Difference: -0.071 +/- 0.643 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 56 Average Difference: -0.203 +/- 0.345 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 118.084 -5.544 RESID 2 (T): HA 4.713 4.713 4.585 0.128 RESID 2 (T): C 174.853 174.853 173.764 1.089 RESID 2 (T): CA 59.734 59.734 61.470 -1.736 RESID 2 (T): CB 71.378 71.378 70.907 0.471 RESID 2 (T): H 8.189 8.189 8.349 -0.160 RESID 3 (L): N 121.600 121.600 124.870 -3.270 RESID 3 (L): HA 4.101 4.101 4.242 -0.141 RESID 3 (L): C 178.488 178.488 178.151 0.337 RESID 3 (L): CA 58.153 58.153 56.615 1.538 RESID 3 (L): CB 41.443 41.443 41.962 -0.519 RESID 3 (L): H 8.997 8.997 8.889 0.108 RESID 4 (I): N 116.394 116.394 119.579 -3.185 RESID 4 (I): HA 3.798 3.798 3.747 0.051 RESID 4 (I): C 176.847 176.847 178.167 -1.320 RESID 4 (I): CA 63.784 63.784 64.168 -0.384 RESID 4 (I): CB 37.077 37.077 36.571 0.506 RESID 4 (I): H 8.173 8.173 7.670 0.503 RESID 5 (E): N 118.842 118.842 119.810 -0.968 RESID 5 (E): HA 3.773 3.773 4.058 -0.285 RESID 5 (E): C 177.554 177.554 179.570 -2.016 RESID 5 (E): CA 59.598 59.598 59.467 0.131 RESID 5 (E): CB 28.852 28.852 28.961 -0.109 RESID 5 (E): H 7.394 7.394 7.753 -0.359 RESID 6 (L): N 117.867 117.867 119.922 -2.055 RESID 6 (L): HA 3.916 3.916 4.021 -0.105 RESID 6 (L): C 177.832 177.832 179.161 -1.329 RESID 6 (L): CA 58.013 58.013 57.592 0.421 RESID 6 (L): CB 41.610 41.610 41.602 0.008 RESID 6 (L): H 7.885 7.885 7.451 0.434 RESID 7 (L): N 117.636 117.636 120.415 -2.779 RESID 7 (L): HA 3.890 3.890 3.978 -0.088 RESID 7 (L): C 178.135 178.135 178.871 -0.736 RESID 7 (L): CA 57.912 57.912 58.135 -0.223 RESID 7 (L): CB 41.467 41.467 41.755 -0.288 RESID 7 (L): H 8.328 8.328 7.934 0.394 RESID 8 (I): N 117.838 117.838 118.716 -0.878 RESID 8 (I): HA 3.569 3.569 3.620 -0.051 RESID 8 (I): C 177.150 177.150 177.921 -0.771 RESID 8 (I): CA 65.202 65.202 65.677 -0.475 RESID 8 (I): CB 37.215 37.215 37.858 -0.643 RESID 8 (I): H 8.054 8.054 7.878 0.176 RESID 9 (V): N 118.866 118.866 120.529 -1.663 RESID 9 (V): HA 3.482 3.482 3.560 -0.078 RESID 9 (V): C 177.352 177.352 177.922 -0.570 RESID 9 (V): CA 67.632 67.632 67.294 0.338 RESID 9 (V): CB 31.282 31.282 31.616 -0.335 RESID 9 (V): H 8.026 8.026 7.968 0.057 RESID 10 (V): N 118.095 118.095 119.126 -1.031 RESID 10 (V): HA 3.443 3.443 3.580 -0.137 RESID 10 (V): C 176.948 176.948 177.828 -0.880 RESID 10 (V): CA 67.134 67.134 66.446 0.688 RESID 10 (V): CB 30.978 30.978 31.370 -0.393 RESID 10 (V): H 8.399 8.399 8.235 0.164 RESID 11 (A): N 121.128 121.128 122.652 -1.524 RESID 11 (A): HA 3.921 3.921 4.073 -0.152 RESID 11 (A): C 178.816 178.816 179.467 -0.651 RESID 11 (A): CA 55.340 55.340 55.294 0.046 RESID 11 (A): CB 17.668 17.668 18.282 -0.614 RESID 11 (A): H 8.327 8.327 7.705 0.622 RESID 12 (I): N 116.336 116.336 115.462 0.874 RESID 12 (I): HA 3.562 3.562 3.717 -0.155 RESID 12 (I): C 177.403 177.403 178.000 -0.597 RESID 12 (I): CA 65.303 65.303 64.787 0.517 RESID 12 (I): CB 37.357 37.357 37.797 -0.440 RESID 12 (I): H 8.275 8.275 7.982 0.293 RESID 13 (I): N 118.949 118.949 120.392 -1.443 RESID 13 (I): HA 3.548 3.548 3.746 -0.198 RESID 13 (I): C 177.352 177.352 178.257 -0.905 RESID 13 (I): CA 65.410 65.410 65.014 0.396 RESID 13 (I): CB 36.772 36.772 37.122 -0.350 RESID 13 (I): H 8.313 8.313 8.031 0.282 RESID 14 (G): N 106.566 106.566 108.807 -2.241 RESID 14 (G): C 174.576 174.576 176.009 -1.433 RESID 14 (G): CA 47.509 47.509 47.275 0.234 RESID 14 (G): H 8.656 8.656 7.782 0.874 RESID 15 (I): N 121.111 121.111 122.911 -1.800 RESID 15 (I): HA 3.626 3.626 3.724 -0.098 RESID 15 (I): C 177.226 177.226 177.652 -0.426 RESID 15 (I): CA 65.302 65.302 64.858 0.444 RESID 15 (I): CB 37.740 37.740 37.980 -0.240 RESID 15 (I): H 8.310 8.310 7.480 0.830 RESID 16 (L): N 117.956 117.956 119.544 -1.588 RESID 16 (L): HA 3.966 3.966 3.961 0.005 RESID 16 (L): C 178.665 178.665 179.184 -0.519 RESID 16 (L): CA 57.709 57.709 57.794 -0.085 RESID 16 (L): CB 41.500 41.500 41.125 0.375 RESID 16 (L): H 8.250 8.250 7.764 0.486 RESID 17 (A): N 119.727 119.727 121.559 -1.832 RESID 17 (A): HA 3.916 3.916 4.114 -0.198 RESID 17 (A): C 178.160 178.160 179.284 -1.124 RESID 17 (A): CA 55.059 55.059 54.970 0.089 RESID 17 (A): CB 17.853 17.853 18.052 -0.199 RESID 17 (A): H 8.640 8.640 8.259 0.381 RESID 18 (A): N 117.791 117.791 121.483 -3.692 RESID 18 (A): HA 4.040 4.040 4.083 -0.043 RESID 18 (A): C 178.841 178.841 179.083 -0.242 RESID 18 (A): CA 54.446 54.446 54.868 -0.422 RESID 18 (A): CB 18.169 18.169 18.639 -0.470 RESID 18 (A): H 7.983 7.983 7.918 0.065 RESID 19 (I): N 112.844 112.844 114.626 -1.782 RESID 19 (I): HA 3.988 3.988 4.151 -0.163 RESID 19 (I): C 176.696 176.696 177.549 -0.853 RESID 19 (I): CA 63.024 63.024 62.722 0.302 RESID 19 (I): CB 38.555 38.555 37.695 0.860 RESID 19 (I): H 7.701 7.701 7.754 -0.053 RESID 20 (A): N 120.774 120.774 123.710 -2.936 RESID 20 (A): HA 4.271 4.271 4.007 0.264 RESID 20 (A): CA 53.551 53.551 55.134 -1.583 RESID 20 (A): CB 19.883 19.883 18.432 1.451 RESID 20 (A): H 8.086 8.086 7.542 0.544 RESID 21 (I): N 117.619 117.619 118.573 -0.954 RESID 21 (I): HA 4.224 4.224 3.857 0.366 RESID 21 (I): CA 62.626 62.626 67.192 -4.566 RESID 21 (I): CB 36.834 36.834 35.755 1.079 RESID 21 (I): H 8.056 8.056 8.243 -0.187 RESID 22 (P): HA 4.384 4.384 4.233 0.151 RESID 22 (P): CA 65.209 65.209 65.983 -0.774 RESID 22 (P): CB 31.528 31.528 30.945 0.583 RESID 23 (Q): N 115.494 115.494 118.804 -3.310 RESID 23 (Q): HA 4.200 4.200 3.974 0.226 RESID 23 (Q): C 176.898 176.898 178.342 -1.444 RESID 23 (Q): CA 57.426 57.426 58.820 -1.394 RESID 23 (Q): CB 28.037 28.037 28.386 -0.349 RESID 23 (Q): H 8.123 8.123 7.686 0.437 RESID 24 (F): N 118.541 118.541 117.362 1.179 RESID 24 (F): HA 4.672 4.672 4.689 -0.017 RESID 24 (F): C 176.494 176.494 177.681 -1.187 RESID 24 (F): CA 58.317 58.317 59.893 -1.576 RESID 24 (F): CB 38.912 38.912 39.540 -0.628 RESID 24 (F): H 8.068 8.068 8.216 -0.148 RESID 25 (S): N 115.228 115.228 116.549 -1.321 RESID 25 (S): HA 4.278 4.278 4.168 0.110 RESID 25 (S): C 175.308 175.308 176.709 -1.401 RESID 25 (S): CA 60.288 60.288 61.848 -1.560 RESID 25 (S): CB 63.278 63.278 63.137 0.141 RESID 25 (S): H 8.081 8.081 8.608 -0.527 RESID 26 (A): N 123.792 123.792 122.990 0.802 RESID 26 (A): HA 4.196 4.196 4.159 0.037 RESID 26 (A): C 178.387 178.387 179.175 -0.788 RESID 26 (A): CA 53.649 53.649 54.720 -1.071 RESID 26 (A): CB 18.468 18.468 18.151 0.317 RESID 26 (A): H 8.151 8.151 7.967 0.184 RESID 27 (Y): N 116.956 116.956 120.687 -3.731 RESID 27 (Y): HA 4.380 4.380 4.159 0.221 RESID 27 (Y): C 176.090 176.090 177.279 -1.189 RESID 27 (Y): CA 58.961 58.961 61.357 -2.396 RESID 27 (Y): CB 38.370 38.370 38.589 -0.219 RESID 27 (Y): H 7.830 7.830 7.530 0.300 RESID 28 (R): N 119.962 119.962 118.467 1.495 RESID 28 (R): HA 4.134 4.134 3.920 0.214 RESID 28 (R): C 176.595 176.595 178.826 -2.231 RESID 28 (R): CA 57.237 57.237 59.265 -2.028 RESID 28 (R): CB 30.472 30.472 29.792 0.680 RESID 28 (R): H 7.814 7.814 8.111 -0.297 RESID 29 (V): N 118.483 118.483 120.773 -2.290 RESID 29 (V): HA 3.966 3.966 3.819 0.147 RESID 29 (V): C 176.545 176.545 177.391 -0.846 RESID 29 (V): CA 63.457 63.457 65.882 -2.425 RESID 29 (V): CB 32.216 32.216 31.399 0.817 RESID 29 (V): H 7.819 7.819 7.654 0.165 RESID 30 (K): N 122.256 122.256 120.238 2.018 RESID 30 (K): HA 4.199 4.199 4.090 0.109 RESID 30 (K): CA 57.014 57.014 59.620 -2.606 RESID 30 (K): CB 32.637 32.637 32.017 0.620 RESID 30 (K): H 7.962 7.962 8.099 -0.137 RESID 31 (A): N 122.625 122.625 121.666 0.959 RESID 31 (A): HA 4.208 4.208 4.107 0.101 RESID 31 (A): C 177.680 177.680 179.331 -1.651 RESID 31 (A): CA 52.849 52.849 54.205 -1.356 RESID 31 (A): CB 19.030 19.030 17.722 1.308 RESID 31 (A): H 8.053 8.053 8.145 -0.092 RESID 32 (Y): N 118.444 118.444 120.689 -2.245 RESID 32 (Y): HA 4.448 4.448 4.047 0.401 RESID 32 (Y): C 175.686 175.686 177.666 -1.980 RESID 32 (Y): CA 58.576 58.576 61.626 -3.050 RESID 32 (Y): CB 38.471 38.471 38.514 -0.043 RESID 32 (Y): H 8.016 8.016 7.752 0.264 RESID 33 (N): N 119.421 119.421 116.478 2.943 RESID 33 (N): HA 4.653 4.653 4.274 0.379 RESID 33 (N): C 175.510 175.510 177.831 -2.321 RESID 33 (N): CA 53.558 53.558 56.740 -3.182 RESID 33 (N): CB 38.791 38.791 38.218 0.573 RESID 33 (N): H 8.174 8.174 8.056 0.118 RESID 34 (S): N 116.151 116.151 116.789 -0.638 RESID 34 (S): HA 4.359 4.359 4.169 0.190 RESID 34 (S): C 174.727 174.727 176.109 -1.382 RESID 34 (S): CA 59.127 59.127 61.343 -2.216 RESID 34 (S): CB 63.582 63.582 63.097 0.485 RESID 34 (S): H 8.143 8.143 8.123 0.020 RESID 35 (A): N 125.119 125.119 123.076 2.043 RESID 35 (A): HA 4.337 4.337 4.106 0.231 RESID 35 (A): C 177.807 177.807 179.324 -1.517 RESID 35 (A): CA 53.051 53.051 54.634 -1.583 RESID 35 (A): CB 18.962 18.962 18.272 0.690 RESID 35 (A): H 8.204 8.204 7.758 0.446 RESID 36 (A): N 121.508 121.508 121.002 0.506 RESID 36 (A): HA 4.290 4.290 3.885 0.405 RESID 36 (A): C 178.059 178.059 179.534 -1.475 RESID 36 (A): CA 52.950 52.950 54.955 -2.005 RESID 36 (A): CB 19.030 19.030 17.975 1.055 RESID 36 (A): H 8.134 8.134 8.007 0.127 RESID 37 (S): N 113.501 113.501 114.276 -0.775 RESID 37 (S): HA 4.365 4.365 3.991 0.374 RESID 37 (S): C 175.384 175.384 176.868 -1.484 RESID 37 (S): CA 59.127 59.127 62.035 -2.909 RESID 37 (S): CB 63.379 63.379 62.961 0.418 RESID 37 (S): H 8.071 8.071 7.955 0.116 RESID 38 (S): N 117.437 117.437 116.282 1.155 RESID 38 (S): HA 4.371 4.371 4.194 0.177 RESID 38 (S): C 174.828 174.828 176.294 -1.466 RESID 38 (S): CA 59.485 59.485 60.593 -1.108 RESID 38 (S): CB 63.379 63.379 63.073 0.306 RESID 38 (S): H 8.170 8.170 7.693 0.477 RESID 39 (D): N 121.556 121.556 122.954 -1.398 RESID 39 (D): HA 4.596 4.596 4.340 0.256 RESID 39 (D): C 177.226 177.226 178.269 -1.043 RESID 39 (D): CA 55.191 55.191 57.543 -2.352 RESID 39 (D): CB 40.395 40.395 40.929 -0.534 RESID 39 (D): H 8.216 8.216 8.006 0.210 RESID 40 (L): N 121.423 121.423 116.807 4.616 RESID 40 (L): HA 4.182 4.182 4.318 -0.136 RESID 40 (L): C 178.109 178.109 178.897 -0.788 RESID 40 (L): CA 56.702 56.702 57.562 -0.860 RESID 40 (L): CB 41.508 41.508 41.320 0.188 RESID 40 (L): H 8.265 8.265 7.670 0.595 RESID 41 (R): N 119.425 119.425 119.721 -0.296 RESID 41 (R): HA 4.060 4.060 3.902 0.158 RESID 41 (R): C 178.160 178.160 177.969 0.191 RESID 41 (R): CA 58.926 58.926 59.784 -0.858 RESID 41 (R): CB 29.763 29.763 30.236 -0.473 RESID 41 (R): H 8.109 8.109 7.827 0.281 RESID 42 (N): N 117.770 117.770 118.803 -1.033 RESID 42 (N): HA 4.623 4.623 4.543 0.080 RESID 42 (N): C 177.049 177.049 177.972 -0.923 RESID 42 (N): CA 54.671 54.671 55.902 -1.231 RESID 42 (N): CB 37.965 37.965 38.272 -0.307 RESID 42 (N): H 8.239 8.239 8.123 0.116 RESID 43 (L): N 122.159 122.159 119.515 2.644 RESID 43 (L): HA 4.158 4.158 4.103 0.055 RESID 43 (L): C 177.504 177.504 178.824 -1.320 RESID 43 (L): CA 57.507 57.507 57.345 0.162 RESID 43 (L): CB 41.739 41.739 41.748 -0.009 RESID 43 (L): H 8.048 8.048 8.085 -0.037 RESID 44 (K): N 119.015 119.015 119.773 -0.758 RESID 44 (K): HA 3.896 3.896 4.131 -0.235 RESID 44 (K): C 178.059 178.059 178.657 -0.598 RESID 44 (K): CA 60.139 60.139 58.855 1.284 RESID 44 (K): CB 32.396 32.396 31.920 0.476 RESID 44 (K): H 8.212 8.212 7.445 0.767 RESID 45 (T): N 113.770 113.770 114.758 -0.988 RESID 45 (T): HA 4.032 4.032 4.368 -0.336 RESID 45 (T): C 176.469 176.469 176.426 0.043 RESID 45 (T): CA 65.303 65.303 65.716 -0.413 RESID 45 (T): CB 68.645 68.645 68.562 0.083 RESID 45 (T): H 8.080 8.080 7.959 0.121 RESID 46 (A): N 124.926 124.926 124.245 0.681 RESID 46 (A): HA 4.173 4.173 4.214 -0.041 RESID 46 (A): C 179.977 179.977 179.454 0.523 RESID 46 (A): CA 54.880 54.880 54.812 0.068 RESID 46 (A): CB 18.228 18.228 18.275 -0.047 RESID 46 (A): H 8.048 8.048 7.784 0.264 RESID 47 (L): N 118.030 118.030 119.837 -1.807 RESID 47 (L): HA 4.088 4.088 4.067 0.021 RESID 47 (L): C 177.832 177.832 178.515 -0.683 RESID 47 (L): CA 57.388 57.388 57.770 -0.382 RESID 47 (L): CB 41.812 41.812 41.933 -0.121 RESID 47 (L): H 8.257 8.257 7.623 0.634 RESID 48 (E): N 117.324 117.324 118.065 -0.741 RESID 48 (E): HA 4.053 4.053 4.106 -0.053 RESID 48 (E): C 178.690 178.690 179.068 -0.378 RESID 48 (E): CA 58.823 58.823 59.335 -0.512 RESID 48 (E): CB 28.649 28.649 29.154 -0.505 RESID 48 (E): H 8.282 8.282 8.536 -0.254 RESID 49 (S): N 114.057 114.057 116.058 -2.001 RESID 49 (S): HA 4.330 4.330 4.259 0.071 RESID 49 (S): C 175.283 175.283 176.593 -1.310 RESID 49 (S): CA 60.589 60.589 61.047 -0.458 RESID 49 (S): CB 63.076 63.076 62.763 0.313 RESID 49 (S): H 8.059 8.059 7.865 0.194 RESID 50 (A): N 123.125 123.125 125.331 -2.206 RESID 50 (A): HA 4.150 4.150 4.396 -0.246 RESID 50 (A): C 178.034 178.034 179.086 -1.052 RESID 50 (A): CA 53.760 53.760 54.508 -0.748 RESID 50 (A): CB 18.524 18.524 18.636 -0.112 RESID 50 (A): H 7.776 7.776 7.802 -0.026 RESID 51 (F): N 114.586 114.586 118.478 -3.892 RESID 51 (F): HA 4.590 4.590 4.311 0.279 RESID 51 (F): C 175.560 175.560 176.156 -0.596 RESID 51 (F): CA 57.941 57.941 58.921 -0.980 RESID 51 (F): CB 39.306 39.306 39.571 -0.265 RESID 51 (F): H 7.782 7.782 8.223 -0.441 RESID 52 (A): N 122.550 122.550 122.495 0.055 RESID 52 (A): HA 4.333 4.333 3.904 0.429 RESID 52 (A): C 177.529 177.529 178.613 -1.084 RESID 52 (A): CA 52.950 52.950 55.440 -2.490 RESID 52 (A): CB 19.334 19.334 17.963 1.371 RESID 52 (A): H 7.731 7.731 7.725 0.006 RESID 53 (D): N 118.118 118.118 116.750 1.368 RESID 53 (D): HA 4.664 4.664 4.553 0.111 RESID 53 (D): C 175.686 175.686 178.612 -2.926 RESID 53 (D): CA 53.861 53.861 55.567 -1.706 RESID 53 (D): CB 40.118 40.118 40.503 -0.385 RESID 53 (D): H 8.230 8.230 7.877 0.353 RESID 54 (D): N 119.502 119.502 120.663 -1.161 RESID 54 (D): HA 4.664 4.664 4.300 0.364 RESID 54 (D): CA 53.861 53.861 56.929 -3.068 RESID 54 (D): CB 39.888 39.888 40.644 -0.756 RESID 54 (D): H 8.217 8.217 7.582 0.635 RESID 55 (Q): N 119.498 119.498 116.096 3.402 RESID 55 (Q): HA 4.323 4.323 4.106 0.217 RESID 55 (Q): C 175.712 175.712 177.516 -1.804 RESID 55 (Q): CA 55.812 55.812 57.547 -1.735 RESID 55 (Q): CB 29.358 29.358 29.016 0.342 RESID 55 (Q): H 8.160 8.160 7.536 0.624 RESID 56 (T): N 114.937 114.937 115.603 -0.666 RESID 56 (T): HA 4.217 4.217 4.336 -0.119 RESID 56 (T): C 173.642 173.642 173.743 -0.101 RESID 56 (T): CA 61.962 61.962 61.089 0.873 RESID 56 (T): CB 69.556 69.556 67.441 2.115 RESID 56 (T): H 7.999 7.999 7.623 0.376 RESID 57 (Y): N 122.914 122.914 123.621 -0.707 RESID 57 (Y): HA 4.837 4.837 4.896 -0.059 RESID 57 (Y): CA 55.439 55.439 53.968 1.472 RESID 57 (Y): CB 38.268 38.268 37.486 0.782 RESID 57 (Y): H 8.113 8.113 7.416 0.697 RESID 58 (P): HA 4.824 4.824 4.411 0.413 RESID 58 (P): CA 62.976 62.976 62.203 0.774 RESID 58 (P): CB 30.788 30.788 31.102 -0.314 RESID 59 (P): HA 4.482 4.482 4.338 0.144 RESID 59 (P): C 176.873 176.873 177.946 -1.073 RESID 59 (P): CA 62.911 62.911 63.075 -0.164 RESID 59 (P): CB 31.991 31.991 32.071 -0.080 RESID 60 (E): N 120.610 120.610 122.932 -2.322 RESID 60 (E): HA 4.373 4.373 4.077 0.296 RESID 60 (E): C 175.459 175.459 176.434 -0.975 RESID 60 (E): CA 55.988 55.988 58.271 -2.283 RESID 60 (E): CB 29.662 29.662 29.841 -0.179 RESID 60 (E): H 8.410 8.410 8.829 -0.419 N HA C CA CB H RESID 3 (L): -3.270 -0.141 0.337 1.538 -0.519 0.108 RESID 4 (I): -3.185 0.051 -1.320 -0.384 0.506 0.503 RESID 5 (E): -0.968 -0.285 -2.016 0.131 -0.109 -0.359 RESID 6 (L): -2.055 -0.105 -1.329 0.421 0.008 0.434 RESID 7 (L): -2.779 -0.088 -0.736 -0.223 -0.288 0.394 RESID 8 (I): -0.878 -0.051 -0.771 -0.475 -0.643 0.176 RESID 9 (V): -1.663 -0.078 -0.570 0.338 -0.335 0.057 RESID 10 (V): -1.031 -0.137 -0.880 0.688 -0.393 0.164 RESID 11 (A): -1.524 -0.152 -0.651 0.046 -0.614 0.622 RESID 12 (I): 0.874 -0.155 -0.597 0.517 -0.440 0.293 RESID 13 (I): -1.443 -0.198 -0.905 0.396 -0.350 0.282 RESID 14 (G): -2.241 ----- -1.433 0.234 ----- 0.874 RESID 15 (I): -1.800 -0.098 -0.426 0.444 -0.240 0.830 RESID 16 (L): -1.588 0.005 -0.519 -0.085 0.375 0.486 RESID 17 (A): -1.832 -0.198 -1.124 0.089 -0.199 0.381 RESID 18 (A): -3.692 -0.043 -0.242 -0.422 -0.470 0.065 RESID 19 (I): -1.782 -0.163 -0.853 0.302 0.860 -0.053 RESID 20 (A): -2.936 0.264 ----- -1.583 1.451 0.544 RESID 21 (I): -0.954 0.366 ----- -4.566 1.079 -0.187 RESID 22 (P): ----- 0.151 ----- -0.774 0.583 ----- RESID 23 (Q): -3.310 0.226 -1.444 -1.394 -0.349 0.437 RESID 24 (F): 1.179 -0.017 -1.187 -1.576 -0.628 -0.148 RESID 25 (S): -1.321 0.110 -1.401 -1.560 0.141 -0.527 RESID 26 (A): 0.802 0.037 -0.788 -1.071 0.317 0.184 RESID 27 (Y): -3.731 0.221 -1.189 -2.396 -0.219 0.300 RESID 28 (R): 1.495 0.214 -2.231 -2.028 0.680 -0.297 RESID 29 (V): -2.290 0.147 -0.846 -2.425 0.817 0.165 RESID 30 (K): 2.018 0.109 ----- -2.606 0.620 -0.137 RESID 31 (A): 0.959 0.101 -1.651 -1.356 1.308 -0.092 RESID 32 (Y): -2.245 0.401 -1.980 -3.050 -0.043 0.264 RESID 33 (N): 2.943 0.379 -2.321 -3.182 0.573 0.118 RESID 34 (S): -0.638 0.190 -1.382 -2.216 0.485 0.020 RESID 35 (A): 2.043 0.231 -1.517 -1.583 0.690 0.446 RESID 36 (A): 0.506 0.405 -1.475 -2.005 1.055 0.127 RESID 37 (S): -0.775 0.374 -1.484 -2.909 0.418 0.116 RESID 38 (S): 1.155 0.177 -1.466 -1.108 0.306 0.477 RESID 39 (D): -1.398 0.256 -1.043 -2.352 -0.534 0.210 RESID 40 (L): 4.616 -0.136 -0.788 -0.860 0.188 0.595 RESID 41 (R): -0.296 0.158 0.191 -0.858 -0.473 0.281 RESID 42 (N): -1.033 0.080 -0.923 -1.231 -0.307 0.116 RESID 43 (L): 2.644 0.055 -1.320 0.162 -0.009 -0.037 RESID 44 (K): -0.758 -0.235 -0.598 1.284 0.476 0.767 RESID 45 (T): -0.988 -0.336 0.043 -0.413 0.083 0.121 RESID 46 (A): 0.681 -0.041 0.523 0.068 -0.047 0.264 RESID 47 (L): -1.807 0.021 -0.683 -0.382 -0.121 0.634 RESID 48 (E): -0.741 -0.053 -0.378 -0.512 -0.505 -0.254 RESID 49 (S): -2.001 0.071 -1.310 -0.458 0.313 0.194 RESID 50 (A): -2.206 -0.246 -1.052 -0.748 -0.112 -0.026 RESID 51 (F): -3.892 0.279 -0.596 -0.980 -0.265 -0.441 RESID 52 (A): 0.055 0.429 -1.084 -2.490 1.371 0.006 RESID 53 (D): 1.368 0.111 -2.926 -1.706 -0.385 0.353 RESID 54 (D): -1.161 0.364 ----- -3.068 -0.756 0.635 RESID 55 (Q): 3.402 0.217 -1.804 -1.735 0.342 0.624 RESID 56 (T): -0.666 -0.119 -0.101 0.873 2.115 0.376 RESID 57 (Y): -0.707 -0.059 ----- 1.472 0.782 0.697 RESID 58 (P): ----- 0.413 ----- 0.774 -0.314 ----- RESID 59 (P): ----- 0.144 -1.073 -0.164 -0.080 ----- RESID 60 (E): -2.322 0.296 -0.975 -2.283 -0.179 -0.419 DATA CS_STAT_INFO N RMS: 2.149 ppm Count: 56 Average Difference: 0.870 +/- 1.983 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 60 Average Difference: -0.065 +/- 0.200 ppm DATA CS_STAT_INFO C RMS: 1.218 ppm Count: 52 Average Difference: 0.985 +/- 0.723 ppm DATA CS_STAT_INFO CA RMS: 1.580 ppm Count: 59 Average Difference: 0.901 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 0.624 ppm Count: 58 Average Difference: -0.146 +/- 0.612 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 56 Average Difference: -0.207 +/- 0.331 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 120.403 -7.863 RESID 2 (T): HA 4.713 4.713 4.594 0.119 RESID 2 (T): C 174.853 174.853 175.520 -0.667 RESID 2 (T): CA 59.734 59.734 62.338 -2.604 RESID 2 (T): CB 71.378 71.378 69.745 1.633 RESID 2 (T): H 8.189 8.189 8.485 -0.296 RESID 3 (L): N 121.600 121.600 127.128 -5.528 RESID 3 (L): HA 4.101 4.101 4.128 -0.027 RESID 3 (L): C 178.488 178.488 178.857 -0.369 RESID 3 (L): CA 58.153 58.153 57.553 0.600 RESID 3 (L): CB 41.443 41.443 41.161 0.282 RESID 3 (L): H 8.997 8.997 9.089 -0.092 RESID 4 (I): N 116.394 116.394 120.092 -3.698 RESID 4 (I): HA 3.798 3.798 3.916 -0.118 RESID 4 (I): C 176.847 176.847 178.296 -1.449 RESID 4 (I): CA 63.784 63.784 64.315 -0.531 RESID 4 (I): CB 37.077 37.077 36.080 0.997 RESID 4 (I): H 8.173 8.173 8.149 0.024 RESID 5 (E): N 118.842 118.842 119.574 -0.732 RESID 5 (E): HA 3.773 3.773 4.123 -0.350 RESID 5 (E): C 177.554 177.554 179.755 -2.201 RESID 5 (E): CA 59.598 59.598 59.617 -0.019 RESID 5 (E): CB 28.852 28.852 28.980 -0.128 RESID 5 (E): H 7.394 7.394 8.605 -1.211 RESID 6 (L): N 117.867 117.867 119.962 -2.095 RESID 6 (L): HA 3.916 3.916 4.133 -0.217 RESID 6 (L): C 177.832 177.832 179.245 -1.413 RESID 6 (L): CA 58.013 58.013 57.481 0.532 RESID 6 (L): CB 41.610 41.610 41.679 -0.069 RESID 6 (L): H 7.885 7.885 8.314 -0.429 RESID 7 (L): N 117.636 117.636 120.949 -3.313 RESID 7 (L): HA 3.890 3.890 3.996 -0.106 RESID 7 (L): C 178.135 178.135 179.109 -0.974 RESID 7 (L): CA 57.912 57.912 58.134 -0.222 RESID 7 (L): CB 41.467 41.467 41.418 0.049 RESID 7 (L): H 8.328 8.328 7.796 0.532 RESID 8 (I): N 117.838 117.838 119.118 -1.280 RESID 8 (I): HA 3.569 3.569 3.677 -0.108 RESID 8 (I): C 177.150 177.150 178.102 -0.952 RESID 8 (I): CA 65.202 65.202 65.677 -0.475 RESID 8 (I): CB 37.215 37.215 37.880 -0.665 RESID 8 (I): H 8.054 8.054 8.045 0.009 RESID 9 (V): N 118.866 118.866 119.906 -1.040 RESID 9 (V): HA 3.482 3.482 3.674 -0.192 RESID 9 (V): C 177.352 177.352 177.612 -0.260 RESID 9 (V): CA 67.632 67.632 66.688 0.944 RESID 9 (V): CB 31.282 31.282 31.850 -0.568 RESID 9 (V): H 8.026 8.026 7.872 0.154 RESID 10 (V): N 118.095 118.095 119.060 -0.965 RESID 10 (V): HA 3.443 3.443 3.569 -0.126 RESID 10 (V): C 176.948 176.948 177.584 -0.636 RESID 10 (V): CA 67.134 67.134 66.648 0.486 RESID 10 (V): CB 30.978 30.978 31.392 -0.414 RESID 10 (V): H 8.399 8.399 7.606 0.793 RESID 11 (A): N 121.128 121.128 122.781 -1.653 RESID 11 (A): HA 3.921 3.921 4.046 -0.125 RESID 11 (A): C 178.816 178.816 179.499 -0.683 RESID 11 (A): CA 55.340 55.340 55.342 -0.001 RESID 11 (A): CB 17.668 17.668 18.258 -0.590 RESID 11 (A): H 8.327 8.327 7.742 0.585 RESID 12 (I): N 116.336 116.336 115.565 0.771 RESID 12 (I): HA 3.562 3.562 3.659 -0.097 RESID 12 (I): C 177.403 177.403 177.922 -0.519 RESID 12 (I): CA 65.303 65.303 65.011 0.292 RESID 12 (I): CB 37.357 37.357 37.710 -0.353 RESID 12 (I): H 8.275 8.275 8.330 -0.055 RESID 13 (I): N 118.949 118.949 120.459 -1.510 RESID 13 (I): HA 3.548 3.548 3.737 -0.189 RESID 13 (I): C 177.352 177.352 178.396 -1.044 RESID 13 (I): CA 65.410 65.410 64.919 0.491 RESID 13 (I): CB 36.772 36.772 37.140 -0.368 RESID 13 (I): H 8.313 8.313 7.701 0.612 RESID 14 (G): N 106.566 106.566 108.894 -2.328 RESID 14 (G): C 174.576 174.576 175.917 -1.341 RESID 14 (G): CA 47.509 47.509 47.218 0.291 RESID 14 (G): H 8.656 8.656 7.826 0.830 RESID 15 (I): N 121.111 121.111 123.330 -2.219 RESID 15 (I): HA 3.626 3.626 3.707 -0.081 RESID 15 (I): C 177.226 177.226 177.689 -0.463 RESID 15 (I): CA 65.302 65.302 65.077 0.225 RESID 15 (I): CB 37.740 37.740 37.996 -0.256 RESID 15 (I): H 8.310 8.310 7.796 0.514 RESID 16 (L): N 117.956 117.956 119.406 -1.450 RESID 16 (L): HA 3.966 3.966 3.912 0.054 RESID 16 (L): C 178.665 178.665 179.231 -0.566 RESID 16 (L): CA 57.709 57.709 57.833 -0.124 RESID 16 (L): CB 41.500 41.500 41.115 0.385 RESID 16 (L): H 8.250 8.250 8.228 0.022 RESID 17 (A): N 119.727 119.727 121.427 -1.700 RESID 17 (A): HA 3.916 3.916 4.103 -0.187 RESID 17 (A): C 178.160 178.160 179.210 -1.050 RESID 17 (A): CA 55.059 55.059 54.908 0.151 RESID 17 (A): CB 17.853 17.853 18.070 -0.217 RESID 17 (A): H 8.640 8.640 8.025 0.615 RESID 18 (A): N 117.791 117.791 121.504 -3.713 RESID 18 (A): HA 4.040 4.040 4.045 -0.005 RESID 18 (A): C 178.841 178.841 179.218 -0.377 RESID 18 (A): CA 54.446 54.446 54.910 -0.464 RESID 18 (A): CB 18.169 18.169 18.631 -0.462 RESID 18 (A): H 7.983 7.983 7.893 0.090 RESID 19 (I): N 112.844 112.844 114.565 -1.721 RESID 19 (I): HA 3.988 3.988 4.085 -0.097 RESID 19 (I): C 176.696 176.696 177.439 -0.743 RESID 19 (I): CA 63.024 63.024 62.755 0.269 RESID 19 (I): CB 38.555 38.555 37.513 1.042 RESID 19 (I): H 7.701 7.701 7.793 -0.092 RESID 20 (A): N 120.774 120.774 123.813 -3.039 RESID 20 (A): HA 4.271 4.271 3.612 0.659 RESID 20 (A): CA 53.551 53.551 55.031 -1.480 RESID 20 (A): CB 19.883 19.883 18.182 1.701 RESID 20 (A): H 8.086 8.086 7.402 0.684 RESID 21 (I): N 117.619 117.619 118.590 -0.971 RESID 21 (I): HA 4.224 4.224 3.882 0.342 RESID 21 (I): CA 62.626 62.626 66.805 -4.179 RESID 21 (I): CB 36.834 36.834 35.592 1.242 RESID 21 (I): H 8.056 8.056 7.982 0.074 RESID 22 (P): HA 4.384 4.384 4.196 0.188 RESID 22 (P): CA 65.209 65.209 66.045 -0.836 RESID 22 (P): CB 31.528 31.528 30.967 0.561 RESID 23 (Q): N 115.494 115.494 119.012 -3.518 RESID 23 (Q): HA 4.200 4.200 3.946 0.254 RESID 23 (Q): C 176.898 176.898 178.579 -1.681 RESID 23 (Q): CA 57.426 57.426 59.017 -1.591 RESID 23 (Q): CB 28.037 28.037 28.361 -0.324 RESID 23 (Q): H 8.123 8.123 7.802 0.321 RESID 24 (F): N 118.541 118.541 117.667 0.874 RESID 24 (F): HA 4.672 4.672 4.670 0.002 RESID 24 (F): C 176.494 176.494 178.099 -1.605 RESID 24 (F): CA 58.317 58.317 59.151 -0.834 RESID 24 (F): CB 38.912 38.912 38.794 0.118 RESID 24 (F): H 8.068 8.068 8.253 -0.185 RESID 25 (S): N 115.228 115.228 117.909 -2.681 RESID 25 (S): HA 4.278 4.278 4.104 0.174 RESID 25 (S): C 175.308 175.308 176.415 -1.107 RESID 25 (S): CA 60.288 60.288 62.818 -2.530 RESID 25 (S): CB 63.278 63.278 63.044 0.234 RESID 25 (S): H 8.081 8.081 8.532 -0.451 RESID 26 (A): N 123.792 123.792 122.705 1.087 RESID 26 (A): HA 4.196 4.196 4.148 0.048 RESID 26 (A): C 178.387 178.387 179.444 -1.057 RESID 26 (A): CA 53.649 53.649 54.705 -1.056 RESID 26 (A): CB 18.468 18.468 18.314 0.154 RESID 26 (A): H 8.151 8.151 7.946 0.205 RESID 27 (Y): N 116.956 116.956 120.169 -3.213 RESID 27 (Y): HA 4.380 4.380 4.237 0.143 RESID 27 (Y): C 176.090 176.090 177.804 -1.714 RESID 27 (Y): CA 58.961 58.961 61.153 -2.192 RESID 27 (Y): CB 38.370 38.370 38.716 -0.346 RESID 27 (Y): H 7.830 7.830 7.859 -0.029 RESID 28 (R): N 119.962 119.962 118.403 1.559 RESID 28 (R): HA 4.134 4.134 3.950 0.184 RESID 28 (R): C 176.595 176.595 178.988 -2.393 RESID 28 (R): CA 57.237 57.237 59.084 -1.847 RESID 28 (R): CB 30.472 30.472 30.239 0.233 RESID 28 (R): H 7.814 7.814 8.086 -0.272 RESID 29 (V): N 118.483 118.483 120.422 -1.939 RESID 29 (V): HA 3.966 3.966 3.799 0.167 RESID 29 (V): C 176.545 176.545 177.270 -0.725 RESID 29 (V): CA 63.457 63.457 66.326 -2.869 RESID 29 (V): CB 32.216 32.216 31.418 0.798 RESID 29 (V): H 7.819 7.819 8.331 -0.512 RESID 30 (K): N 122.256 122.256 120.197 2.059 RESID 30 (K): HA 4.199 4.199 4.138 0.061 RESID 30 (K): CA 57.014 57.014 59.548 -2.534 RESID 30 (K): CB 32.637 32.637 31.996 0.641 RESID 30 (K): H 7.962 7.962 8.050 -0.088 RESID 31 (A): N 122.625 122.625 121.934 0.691 RESID 31 (A): HA 4.208 4.208 4.134 0.074 RESID 31 (A): C 177.680 177.680 179.255 -1.575 RESID 31 (A): CA 52.849 52.849 54.295 -1.446 RESID 31 (A): CB 19.030 19.030 17.862 1.168 RESID 31 (A): H 8.053 8.053 7.947 0.106 RESID 32 (Y): N 118.444 118.444 120.566 -2.122 RESID 32 (Y): HA 4.448 4.448 4.064 0.384 RESID 32 (Y): C 175.686 175.686 177.571 -1.885 RESID 32 (Y): CA 58.576 58.576 62.104 -3.528 RESID 32 (Y): CB 38.471 38.471 38.621 -0.150 RESID 32 (Y): H 8.016 8.016 7.827 0.189 RESID 33 (N): N 119.421 119.421 116.665 2.756 RESID 33 (N): HA 4.653 4.653 4.354 0.299 RESID 33 (N): C 175.510 175.510 177.763 -2.253 RESID 33 (N): CA 53.558 53.558 56.334 -2.776 RESID 33 (N): CB 38.791 38.791 38.565 0.226 RESID 33 (N): H 8.174 8.174 8.367 -0.193 RESID 34 (S): N 116.151 116.151 116.168 -0.017 RESID 34 (S): HA 4.359 4.359 4.097 0.262 RESID 34 (S): C 174.727 174.727 176.116 -1.389 RESID 34 (S): CA 59.127 59.127 61.494 -2.367 RESID 34 (S): CB 63.582 63.582 62.983 0.599 RESID 34 (S): H 8.143 8.143 8.048 0.095 RESID 35 (A): N 125.119 125.119 123.041 2.078 RESID 35 (A): HA 4.337 4.337 4.090 0.247 RESID 35 (A): C 177.807 177.807 179.319 -1.512 RESID 35 (A): CA 53.051 53.051 54.714 -1.663 RESID 35 (A): CB 18.962 18.962 18.233 0.729 RESID 35 (A): H 8.204 8.204 7.972 0.232 RESID 36 (A): N 121.508 121.508 120.658 0.850 RESID 36 (A): HA 4.290 4.290 3.909 0.381 RESID 36 (A): C 178.059 178.059 179.415 -1.356 RESID 36 (A): CA 52.950 52.950 54.741 -1.791 RESID 36 (A): CB 19.030 19.030 17.875 1.155 RESID 36 (A): H 8.134 8.134 7.870 0.264 RESID 37 (S): N 113.501 113.501 114.167 -0.666 RESID 37 (S): HA 4.365 4.365 4.072 0.293 RESID 37 (S): C 175.384 175.384 176.932 -1.548 RESID 37 (S): CA 59.127 59.127 61.382 -2.255 RESID 37 (S): CB 63.379 63.379 63.014 0.366 RESID 37 (S): H 8.071 8.071 8.114 -0.043 RESID 38 (S): N 117.437 117.437 117.323 0.114 RESID 38 (S): HA 4.371 4.371 4.191 0.180 RESID 38 (S): C 174.828 174.828 176.464 -1.636 RESID 38 (S): CA 59.485 59.485 61.900 -2.415 RESID 38 (S): CB 63.379 63.379 63.105 0.274 RESID 38 (S): H 8.170 8.170 8.034 0.136 RESID 39 (D): N 121.556 121.556 123.209 -1.653 RESID 39 (D): HA 4.596 4.596 4.429 0.167 RESID 39 (D): C 177.226 177.226 178.116 -0.890 RESID 39 (D): CA 55.191 55.191 57.404 -2.213 RESID 39 (D): CB 40.395 40.395 40.947 -0.552 RESID 39 (D): H 8.216 8.216 7.963 0.253 RESID 40 (L): N 121.423 121.423 116.534 4.889 RESID 40 (L): HA 4.182 4.182 4.387 -0.205 RESID 40 (L): C 178.109 178.109 178.472 -0.363 RESID 40 (L): CA 56.702 56.702 57.109 -0.407 RESID 40 (L): CB 41.508 41.508 41.540 -0.032 RESID 40 (L): H 8.265 8.265 7.775 0.490 RESID 41 (R): N 119.425 119.425 119.166 0.259 RESID 41 (R): HA 4.060 4.060 4.101 -0.041 RESID 41 (R): C 178.160 178.160 178.004 0.156 RESID 41 (R): CA 58.926 58.926 57.590 1.336 RESID 41 (R): CB 29.763 29.763 29.717 0.046 RESID 41 (R): H 8.109 8.109 8.098 0.011 RESID 42 (N): N 117.770 117.770 118.877 -1.107 RESID 42 (N): HA 4.623 4.623 4.535 0.088 RESID 42 (N): C 177.049 177.049 177.955 -0.906 RESID 42 (N): CA 54.671 54.671 56.052 -1.381 RESID 42 (N): CB 37.965 37.965 38.290 -0.325 RESID 42 (N): H 8.239 8.239 7.919 0.320 RESID 43 (L): N 122.159 122.159 118.526 3.633 RESID 43 (L): HA 4.158 4.158 4.120 0.038 RESID 43 (L): C 177.504 177.504 178.888 -1.384 RESID 43 (L): CA 57.507 57.507 57.442 0.065 RESID 43 (L): CB 41.739 41.739 41.828 -0.089 RESID 43 (L): H 8.048 8.048 7.694 0.354 RESID 44 (K): N 119.015 119.015 119.727 -0.712 RESID 44 (K): HA 3.896 3.896 4.073 -0.177 RESID 44 (K): C 178.059 178.059 178.684 -0.625 RESID 44 (K): CA 60.139 60.139 59.314 0.825 RESID 44 (K): CB 32.396 32.396 32.409 -0.013 RESID 44 (K): H 8.212 8.212 7.408 0.804 RESID 45 (T): N 113.770 113.770 115.497 -1.727 RESID 45 (T): HA 4.032 4.032 4.359 -0.327 RESID 45 (T): C 176.469 176.469 176.368 0.101 RESID 45 (T): CA 65.303 65.303 65.305 -0.002 RESID 45 (T): CB 68.645 68.645 68.516 0.129 RESID 45 (T): H 8.080 8.080 8.171 -0.091 RESID 46 (A): N 124.926 124.926 124.417 0.509 RESID 46 (A): HA 4.173 4.173 4.109 0.064 RESID 46 (A): C 179.977 179.977 179.631 0.346 RESID 46 (A): CA 54.880 54.880 55.321 -0.441 RESID 46 (A): CB 18.228 18.228 18.064 0.164 RESID 46 (A): H 8.048 8.048 7.857 0.191 RESID 47 (L): N 118.030 118.030 117.899 0.131 RESID 47 (L): HA 4.088 4.088 4.032 0.056 RESID 47 (L): C 177.832 177.832 179.493 -1.661 RESID 47 (L): CA 57.388 57.388 57.567 -0.179 RESID 47 (L): CB 41.812 41.812 40.974 0.839 RESID 47 (L): H 8.257 8.257 7.703 0.554 RESID 48 (E): N 117.324 117.324 118.710 -1.386 RESID 48 (E): HA 4.053 4.053 4.051 0.002 RESID 48 (E): C 178.690 178.690 179.157 -0.467 RESID 48 (E): CA 58.823 58.823 59.395 -0.572 RESID 48 (E): CB 28.649 28.649 29.367 -0.718 RESID 48 (E): H 8.282 8.282 8.108 0.174 RESID 49 (S): N 114.057 114.057 114.758 -0.701 RESID 49 (S): HA 4.330 4.330 4.390 -0.060 RESID 49 (S): C 175.283 175.283 175.729 -0.446 RESID 49 (S): CA 60.589 60.589 60.055 0.534 RESID 49 (S): CB 63.076 63.076 63.045 0.031 RESID 49 (S): H 8.059 8.059 8.019 0.040 RESID 50 (A): N 123.125 123.125 123.663 -0.538 RESID 50 (A): HA 4.150 4.150 4.237 -0.087 RESID 50 (A): C 178.034 178.034 177.965 0.069 RESID 50 (A): CA 53.760 53.760 54.267 -0.507 RESID 50 (A): CB 18.524 18.524 19.182 -0.658 RESID 50 (A): H 7.776 7.776 7.833 -0.057 RESID 51 (F): N 114.586 114.586 117.163 -2.577 RESID 51 (F): HA 4.590 4.590 4.606 -0.016 RESID 51 (F): C 175.560 175.560 174.329 1.231 RESID 51 (F): CA 57.941 57.941 57.038 0.903 RESID 51 (F): CB 39.306 39.306 41.411 -2.105 RESID 51 (F): H 7.782 7.782 7.597 0.185 RESID 52 (A): N 122.550 122.550 123.618 -1.068 RESID 52 (A): HA 4.333 4.333 4.150 0.183 RESID 52 (A): C 177.529 177.529 176.625 0.904 RESID 52 (A): CA 52.950 52.950 52.408 0.542 RESID 52 (A): CB 19.334 19.334 17.139 2.195 RESID 52 (A): H 7.731 7.731 7.611 0.120 RESID 53 (D): N 118.118 118.118 122.678 -4.560 RESID 53 (D): HA 4.664 4.664 4.361 0.303 RESID 53 (D): C 175.686 175.686 176.194 -0.508 RESID 53 (D): CA 53.861 53.861 57.018 -3.157 RESID 53 (D): CB 40.118 40.118 41.422 -1.304 RESID 53 (D): H 8.230 8.230 8.435 -0.205 RESID 54 (D): N 119.502 119.502 117.798 1.704 RESID 54 (D): HA 4.664 4.664 4.811 -0.147 RESID 54 (D): CA 53.861 53.861 53.746 0.115 RESID 54 (D): CB 39.888 39.888 41.651 -1.763 RESID 54 (D): H 8.217 8.217 8.404 -0.187 RESID 55 (Q): N 119.498 119.498 124.181 -4.683 RESID 55 (Q): HA 4.323 4.323 4.366 -0.043 RESID 55 (Q): C 175.712 175.712 176.921 -1.209 RESID 55 (Q): CA 55.812 55.812 57.037 -1.225 RESID 55 (Q): CB 29.358 29.358 29.072 0.286 RESID 55 (Q): H 8.160 8.160 8.779 -0.619 RESID 56 (T): N 114.937 114.937 108.618 6.319 RESID 56 (T): HA 4.217 4.217 4.419 -0.202 RESID 56 (T): C 173.642 173.642 174.787 -1.145 RESID 56 (T): CA 61.962 61.962 61.417 0.545 RESID 56 (T): CB 69.556 69.556 69.799 -0.243 RESID 56 (T): H 7.999 7.999 7.781 0.218 RESID 57 (Y): N 122.914 122.914 125.842 -2.928 RESID 57 (Y): HA 4.837 4.837 4.466 0.371 RESID 57 (Y): CA 55.439 55.439 56.640 -1.201 RESID 57 (Y): CB 38.268 38.268 38.301 -0.033 RESID 57 (Y): H 8.113 8.113 7.972 0.141 RESID 58 (P): HA 4.824 4.824 4.737 0.087 RESID 58 (P): CA 62.976 62.976 60.741 2.235 RESID 58 (P): CB 30.788 30.788 31.313 -0.525 RESID 59 (P): HA 4.482 4.482 4.392 0.090 RESID 59 (P): C 176.873 176.873 176.337 0.536 RESID 59 (P): CA 62.911 62.911 62.742 0.169 RESID 59 (P): CB 31.991 31.991 32.282 -0.291 RESID 60 (E): N 120.610 120.610 122.056 -1.446 RESID 60 (E): HA 4.373 4.373 4.273 0.100 RESID 60 (E): C 175.459 175.459 176.546 -1.087 RESID 60 (E): CA 55.988 55.988 56.626 -0.638 RESID 60 (E): CB 29.662 29.662 29.265 0.397 RESID 60 (E): H 8.410 8.410 8.485 -0.075 N HA C CA CB H RESID 3 (L): -5.528 -0.027 -0.369 0.600 0.282 -0.092 RESID 4 (I): -3.698 -0.118 -1.449 -0.531 0.997 0.024 RESID 5 (E): -0.732 -0.350 -2.201 -0.019 -0.128 -1.211 RESID 6 (L): -2.095 -0.217 -1.413 0.532 -0.069 -0.429 RESID 7 (L): -3.313 -0.106 -0.974 -0.222 0.049 0.532 RESID 8 (I): -1.280 -0.108 -0.952 -0.475 -0.665 0.009 RESID 9 (V): -1.040 -0.192 -0.260 0.944 -0.568 0.154 RESID 10 (V): -0.965 -0.126 -0.636 0.486 -0.414 0.793 RESID 11 (A): -1.653 -0.125 -0.683 -0.001 -0.590 0.585 RESID 12 (I): 0.771 -0.097 -0.519 0.292 -0.353 -0.055 RESID 13 (I): -1.510 -0.189 -1.044 0.491 -0.368 0.612 RESID 14 (G): -2.328 ----- -1.341 0.291 ----- 0.830 RESID 15 (I): -2.219 -0.081 -0.463 0.225 -0.256 0.514 RESID 16 (L): -1.450 0.054 -0.566 -0.124 0.385 0.022 RESID 17 (A): -1.700 -0.187 -1.050 0.151 -0.217 0.615 RESID 18 (A): -3.713 -0.005 -0.377 -0.464 -0.462 0.090 RESID 19 (I): -1.721 -0.097 -0.743 0.269 1.042 -0.092 RESID 20 (A): -3.039 0.659 ----- -1.480 1.701 0.684 RESID 21 (I): -0.971 0.342 ----- -4.179 1.242 0.074 RESID 22 (P): ----- 0.188 ----- -0.836 0.561 ----- RESID 23 (Q): -3.518 0.254 -1.681 -1.591 -0.324 0.321 RESID 24 (F): 0.874 0.002 -1.605 -0.834 0.118 -0.185 RESID 25 (S): -2.681 0.174 -1.107 -2.530 0.234 -0.451 RESID 26 (A): 1.087 0.048 -1.057 -1.056 0.154 0.205 RESID 27 (Y): -3.213 0.143 -1.714 -2.192 -0.346 -0.029 RESID 28 (R): 1.559 0.184 -2.393 -1.847 0.233 -0.272 RESID 29 (V): -1.939 0.167 -0.725 -2.869 0.798 -0.512 RESID 30 (K): 2.059 0.061 ----- -2.534 0.641 -0.088 RESID 31 (A): 0.691 0.074 -1.575 -1.446 1.168 0.106 RESID 32 (Y): -2.122 0.384 -1.885 -3.528 -0.150 0.189 RESID 33 (N): 2.756 0.299 -2.253 -2.776 0.226 -0.193 RESID 34 (S): -0.017 0.262 -1.389 -2.367 0.599 0.095 RESID 35 (A): 2.078 0.247 -1.512 -1.663 0.729 0.232 RESID 36 (A): 0.850 0.381 -1.356 -1.791 1.155 0.264 RESID 37 (S): -0.666 0.293 -1.548 -2.255 0.366 -0.043 RESID 38 (S): 0.114 0.180 -1.636 -2.415 0.274 0.136 RESID 39 (D): -1.653 0.167 -0.890 -2.213 -0.552 0.253 RESID 40 (L): 4.889 -0.205 -0.363 -0.407 -0.032 0.490 RESID 41 (R): 0.259 -0.041 0.156 1.336 0.046 0.011 RESID 42 (N): -1.107 0.088 -0.906 -1.381 -0.325 0.320 RESID 43 (L): 3.633 0.038 -1.384 0.065 -0.089 0.354 RESID 44 (K): -0.712 -0.177 -0.625 0.825 -0.013 0.804 RESID 45 (T): -1.727 -0.327 0.101 -0.002 0.129 -0.091 RESID 46 (A): 0.509 0.064 0.346 -0.441 0.164 0.191 RESID 47 (L): 0.131 0.056 -1.661 -0.179 0.839 0.554 RESID 48 (E): -1.386 0.002 -0.467 -0.572 -0.718 0.174 RESID 49 (S): -0.701 -0.060 -0.446 0.534 0.031 0.040 RESID 50 (A): -0.538 -0.087 0.069 -0.507 -0.658 -0.057 RESID 51 (F): -2.577 -0.016 1.231 0.903 -2.105 0.185 RESID 52 (A): -1.068 0.183 0.904 0.542 2.195 0.120 RESID 53 (D): -4.560 0.303 -0.508 -3.157 -1.304 -0.205 RESID 54 (D): 1.704 -0.147 ----- 0.115 -1.763 -0.187 RESID 55 (Q): -4.683 -0.043 -1.209 -1.225 0.286 -0.619 RESID 56 (T): 6.319 -0.202 -1.145 0.545 -0.243 0.218 RESID 57 (Y): -2.928 0.371 ----- -1.201 -0.033 0.141 RESID 58 (P): ----- 0.087 ----- 2.235 -0.525 ----- RESID 59 (P): ----- 0.090 0.536 0.169 -0.291 ----- RESID 60 (E): -1.446 0.100 -1.087 -0.638 0.397 -0.075 DATA CS_STAT_INFO N RMS: 2.623 ppm Count: 56 Average Difference: 0.996 +/- 2.449 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 60 Average Difference: -0.043 +/- 0.197 ppm DATA CS_STAT_INFO C RMS: 1.170 ppm Count: 52 Average Difference: 0.894 +/- 0.762 ppm DATA CS_STAT_INFO CA RMS: 1.534 ppm Count: 59 Average Difference: 0.763 +/- 1.343 ppm DATA CS_STAT_INFO CB RMS: 0.763 ppm Count: 58 Average Difference: -0.088 +/- 0.764 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 56 Average Difference: -0.103 +/- 0.375 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 116.568 -4.028 RESID 2 (T): HA 4.713 4.713 4.452 0.261 RESID 2 (T): C 174.853 174.853 176.110 -1.257 RESID 2 (T): CA 59.734 59.734 61.837 -2.103 RESID 2 (T): CB 71.378 71.378 71.044 0.334 RESID 2 (T): H 8.189 8.189 8.610 -0.421 RESID 3 (L): N 121.600 121.600 122.028 -0.428 RESID 3 (L): HA 4.101 4.101 4.206 -0.105 RESID 3 (L): C 178.488 178.488 178.571 -0.083 RESID 3 (L): CA 58.153 58.153 56.965 1.188 RESID 3 (L): CB 41.443 41.443 40.938 0.505 RESID 3 (L): H 8.997 8.997 8.815 0.182 RESID 4 (I): N 116.394 116.394 120.270 -3.876 RESID 4 (I): HA 3.798 3.798 3.793 0.005 RESID 4 (I): C 176.847 176.847 178.530 -1.683 RESID 4 (I): CA 63.784 63.784 63.865 -0.081 RESID 4 (I): CB 37.077 37.077 36.689 0.388 RESID 4 (I): H 8.173 8.173 7.906 0.267 RESID 5 (E): N 118.842 118.842 120.403 -1.561 RESID 5 (E): HA 3.773 3.773 3.998 -0.225 RESID 5 (E): C 177.554 177.554 179.489 -1.935 RESID 5 (E): CA 59.598 59.598 59.665 -0.067 RESID 5 (E): CB 28.852 28.852 29.461 -0.609 RESID 5 (E): H 7.394 7.394 7.919 -0.525 RESID 6 (L): N 117.867 117.867 119.486 -1.619 RESID 6 (L): HA 3.916 3.916 3.977 -0.061 RESID 6 (L): C 177.832 177.832 179.017 -1.185 RESID 6 (L): CA 58.013 58.013 57.639 0.374 RESID 6 (L): CB 41.610 41.610 41.594 0.016 RESID 6 (L): H 7.885 7.885 7.587 0.298 RESID 7 (L): N 117.636 117.636 120.175 -2.539 RESID 7 (L): HA 3.890 3.890 3.970 -0.080 RESID 7 (L): C 178.135 178.135 178.856 -0.721 RESID 7 (L): CA 57.912 57.912 58.031 -0.119 RESID 7 (L): CB 41.467 41.467 41.742 -0.275 RESID 7 (L): H 8.328 8.328 7.682 0.646 RESID 8 (I): N 117.838 117.838 119.106 -1.268 RESID 8 (I): HA 3.569 3.569 3.565 0.004 RESID 8 (I): C 177.150 177.150 177.802 -0.652 RESID 8 (I): CA 65.202 65.202 65.914 -0.712 RESID 8 (I): CB 37.215 37.215 37.790 -0.575 RESID 8 (I): H 8.054 8.054 7.855 0.199 RESID 9 (V): N 118.866 118.866 119.896 -1.030 RESID 9 (V): HA 3.482 3.482 3.542 -0.060 RESID 9 (V): C 177.352 177.352 178.150 -0.798 RESID 9 (V): CA 67.632 67.632 67.114 0.518 RESID 9 (V): CB 31.282 31.282 31.500 -0.218 RESID 9 (V): H 8.026 8.026 7.745 0.281 RESID 10 (V): N 118.095 118.095 118.953 -0.858 RESID 10 (V): HA 3.443 3.443 3.596 -0.153 RESID 10 (V): C 176.948 176.948 177.798 -0.850 RESID 10 (V): CA 67.134 67.134 66.246 0.888 RESID 10 (V): CB 30.978 30.978 31.383 -0.404 RESID 10 (V): H 8.399 8.399 8.174 0.225 RESID 11 (A): N 121.128 121.128 122.909 -1.781 RESID 11 (A): HA 3.921 3.921 4.062 -0.141 RESID 11 (A): C 178.816 178.816 179.415 -0.599 RESID 11 (A): CA 55.340 55.340 55.302 0.038 RESID 11 (A): CB 17.668 17.668 18.274 -0.606 RESID 11 (A): H 8.327 8.327 7.737 0.590 RESID 12 (I): N 116.336 116.336 115.868 0.468 RESID 12 (I): HA 3.562 3.562 3.677 -0.115 RESID 12 (I): C 177.403 177.403 178.004 -0.601 RESID 12 (I): CA 65.303 65.303 64.860 0.443 RESID 12 (I): CB 37.357 37.357 37.716 -0.359 RESID 12 (I): H 8.275 8.275 8.110 0.165 RESID 13 (I): N 118.949 118.949 120.532 -1.583 RESID 13 (I): HA 3.548 3.548 3.802 -0.254 RESID 13 (I): C 177.352 177.352 178.113 -0.761 RESID 13 (I): CA 65.410 65.410 64.458 0.952 RESID 13 (I): CB 36.772 36.772 36.947 -0.175 RESID 13 (I): H 8.313 8.313 7.851 0.462 RESID 14 (G): N 106.566 106.566 108.690 -2.124 RESID 14 (G): C 174.576 174.576 176.259 -1.683 RESID 14 (G): CA 47.509 47.509 47.387 0.122 RESID 14 (G): H 8.656 8.656 7.872 0.784 RESID 15 (I): N 121.111 121.111 122.925 -1.814 RESID 15 (I): HA 3.626 3.626 3.736 -0.110 RESID 15 (I): C 177.226 177.226 177.660 -0.434 RESID 15 (I): CA 65.302 65.302 64.852 0.450 RESID 15 (I): CB 37.740 37.740 37.964 -0.224 RESID 15 (I): H 8.310 8.310 7.596 0.714 RESID 16 (L): N 117.956 117.956 119.664 -1.708 RESID 16 (L): HA 3.966 3.966 3.898 0.068 RESID 16 (L): C 178.665 178.665 179.184 -0.519 RESID 16 (L): CA 57.709 57.709 57.832 -0.123 RESID 16 (L): CB 41.500 41.500 41.084 0.416 RESID 16 (L): H 8.250 8.250 7.600 0.650 RESID 17 (A): N 119.727 119.727 121.305 -1.578 RESID 17 (A): HA 3.916 3.916 4.063 -0.147 RESID 17 (A): C 178.160 178.160 179.248 -1.088 RESID 17 (A): CA 55.059 55.059 54.902 0.157 RESID 17 (A): CB 17.853 17.853 18.020 -0.167 RESID 17 (A): H 8.640 8.640 8.372 0.268 RESID 18 (A): N 117.791 117.791 121.398 -3.607 RESID 18 (A): HA 4.040 4.040 4.063 -0.023 RESID 18 (A): C 178.841 178.841 179.115 -0.274 RESID 18 (A): CA 54.446 54.446 54.915 -0.469 RESID 18 (A): CB 18.169 18.169 18.618 -0.449 RESID 18 (A): H 7.983 7.983 7.904 0.079 RESID 19 (I): N 112.844 112.844 114.338 -1.494 RESID 19 (I): HA 3.988 3.988 4.196 -0.208 RESID 19 (I): C 176.696 176.696 177.547 -0.851 RESID 19 (I): CA 63.024 63.024 62.727 0.297 RESID 19 (I): CB 38.555 38.555 37.735 0.820 RESID 19 (I): H 7.701 7.701 7.637 0.064 RESID 20 (A): N 120.774 120.774 123.810 -3.036 RESID 20 (A): HA 4.271 4.271 4.054 0.217 RESID 20 (A): CA 53.551 53.551 55.126 -1.575 RESID 20 (A): CB 19.883 19.883 18.215 1.668 RESID 20 (A): H 8.086 8.086 7.511 0.575 RESID 21 (I): N 117.619 117.619 118.647 -1.028 RESID 21 (I): HA 4.224 4.224 3.933 0.291 RESID 21 (I): CA 62.626 62.626 66.246 -3.620 RESID 21 (I): CB 36.834 36.834 35.517 1.317 RESID 21 (I): H 8.056 8.056 8.154 -0.098 RESID 22 (P): HA 4.384 4.384 4.221 0.163 RESID 22 (P): CA 65.209 65.209 66.140 -0.931 RESID 22 (P): CB 31.528 31.528 31.040 0.488 RESID 23 (Q): N 115.494 115.494 118.473 -2.979 RESID 23 (Q): HA 4.200 4.200 4.100 0.100 RESID 23 (Q): C 176.898 176.898 178.645 -1.747 RESID 23 (Q): CA 57.426 57.426 58.987 -1.561 RESID 23 (Q): CB 28.037 28.037 28.677 -0.640 RESID 23 (Q): H 8.123 8.123 7.859 0.264 RESID 24 (F): N 118.541 118.541 119.907 -1.366 RESID 24 (F): HA 4.672 4.672 4.511 0.161 RESID 24 (F): C 176.494 176.494 177.358 -0.864 RESID 24 (F): CA 58.317 58.317 60.085 -1.768 RESID 24 (F): CB 38.912 38.912 39.447 -0.535 RESID 24 (F): H 8.068 8.068 8.390 -0.322 RESID 25 (S): N 115.228 115.228 116.401 -1.173 RESID 25 (S): HA 4.278 4.278 3.971 0.307 RESID 25 (S): C 175.308 175.308 176.682 -1.374 RESID 25 (S): CA 60.288 60.288 62.278 -1.990 RESID 25 (S): CB 63.278 63.278 63.124 0.154 RESID 25 (S): H 8.081 8.081 8.481 -0.400 RESID 26 (A): N 123.792 123.792 122.727 1.065 RESID 26 (A): HA 4.196 4.196 4.171 0.025 RESID 26 (A): C 178.387 178.387 179.137 -0.750 RESID 26 (A): CA 53.649 53.649 54.568 -0.919 RESID 26 (A): CB 18.468 18.468 18.270 0.198 RESID 26 (A): H 8.151 8.151 7.870 0.281 RESID 27 (Y): N 116.956 116.956 120.556 -3.600 RESID 27 (Y): HA 4.380 4.380 4.137 0.243 RESID 27 (Y): C 176.090 176.090 177.425 -1.335 RESID 27 (Y): CA 58.961 58.961 61.412 -2.451 RESID 27 (Y): CB 38.370 38.370 38.674 -0.304 RESID 27 (Y): H 7.830 7.830 7.726 0.104 RESID 28 (R): N 119.962 119.962 117.985 1.977 RESID 28 (R): HA 4.134 4.134 3.856 0.278 RESID 28 (R): C 176.595 176.595 178.425 -1.830 RESID 28 (R): CA 57.237 57.237 59.031 -1.794 RESID 28 (R): CB 30.472 30.472 29.583 0.889 RESID 28 (R): H 7.814 7.814 8.048 -0.234 RESID 29 (V): N 118.483 118.483 120.471 -1.988 RESID 29 (V): HA 3.966 3.966 3.902 0.064 RESID 29 (V): C 176.545 176.545 177.369 -0.824 RESID 29 (V): CA 63.457 63.457 65.127 -1.670 RESID 29 (V): CB 32.216 32.216 31.414 0.802 RESID 29 (V): H 7.819 7.819 7.430 0.389 RESID 30 (K): N 122.256 122.256 121.445 0.811 RESID 30 (K): HA 4.199 4.199 3.972 0.227 RESID 30 (K): CA 57.014 57.014 59.870 -2.856 RESID 30 (K): CB 32.637 32.637 32.219 0.418 RESID 30 (K): H 7.962 7.962 8.229 -0.267 RESID 31 (A): N 122.625 122.625 121.349 1.276 RESID 31 (A): HA 4.208 4.208 3.957 0.251 RESID 31 (A): C 177.680 177.680 179.428 -1.748 RESID 31 (A): CA 52.849 52.849 54.596 -1.747 RESID 31 (A): CB 19.030 19.030 17.653 1.377 RESID 31 (A): H 8.053 8.053 7.717 0.336 RESID 32 (Y): N 118.444 118.444 120.339 -1.895 RESID 32 (Y): HA 4.448 4.448 3.977 0.471 RESID 32 (Y): C 175.686 175.686 177.545 -1.859 RESID 32 (Y): CA 58.576 58.576 61.844 -3.268 RESID 32 (Y): CB 38.471 38.471 38.355 0.116 RESID 32 (Y): H 8.016 8.016 7.748 0.268 RESID 33 (N): N 119.421 119.421 116.959 2.462 RESID 33 (N): HA 4.653 4.653 4.111 0.542 RESID 33 (N): C 175.510 175.510 177.794 -2.284 RESID 33 (N): CA 53.558 53.558 56.179 -2.621 RESID 33 (N): CB 38.791 38.791 37.844 0.947 RESID 33 (N): H 8.174 8.174 8.277 -0.103 RESID 34 (S): N 116.151 116.151 115.689 0.462 RESID 34 (S): HA 4.359 4.359 4.167 0.192 RESID 34 (S): C 174.727 174.727 176.237 -1.510 RESID 34 (S): CA 59.127 59.127 61.372 -2.245 RESID 34 (S): CB 63.582 63.582 63.004 0.578 RESID 34 (S): H 8.143 8.143 8.246 -0.103 RESID 35 (A): N 125.119 125.119 123.124 1.995 RESID 35 (A): HA 4.337 4.337 4.067 0.270 RESID 35 (A): C 177.807 177.807 179.448 -1.641 RESID 35 (A): CA 53.051 53.051 54.664 -1.613 RESID 35 (A): CB 18.962 18.962 18.218 0.744 RESID 35 (A): H 8.204 8.204 7.813 0.391 RESID 36 (A): N 121.508 121.508 120.901 0.607 RESID 36 (A): HA 4.290 4.290 3.942 0.348 RESID 36 (A): C 178.059 178.059 179.642 -1.583 RESID 36 (A): CA 52.950 52.950 54.924 -1.974 RESID 36 (A): CB 19.030 19.030 18.021 1.009 RESID 36 (A): H 8.134 8.134 8.293 -0.159 RESID 37 (S): N 113.501 113.501 113.965 -0.464 RESID 37 (S): HA 4.365 4.365 4.087 0.278 RESID 37 (S): C 175.384 175.384 176.621 -1.237 RESID 37 (S): CA 59.127 59.127 62.063 -2.936 RESID 37 (S): CB 63.379 63.379 62.910 0.469 RESID 37 (S): H 8.071 8.071 7.942 0.129 RESID 38 (S): N 117.437 117.437 116.612 0.825 RESID 38 (S): HA 4.371 4.371 4.255 0.116 RESID 38 (S): C 174.828 174.828 176.313 -1.485 RESID 38 (S): CA 59.485 59.485 60.471 -0.986 RESID 38 (S): CB 63.379 63.379 62.903 0.476 RESID 38 (S): H 8.170 8.170 8.055 0.115 RESID 39 (D): N 121.556 121.556 123.551 -1.995 RESID 39 (D): HA 4.596 4.596 4.388 0.208 RESID 39 (D): C 177.226 177.226 178.093 -0.867 RESID 39 (D): CA 55.191 55.191 57.312 -2.121 RESID 39 (D): CB 40.395 40.395 40.909 -0.514 RESID 39 (D): H 8.216 8.216 7.834 0.382 RESID 40 (L): N 121.423 121.423 119.357 2.066 RESID 40 (L): HA 4.182 4.182 4.032 0.150 RESID 40 (L): C 178.109 178.109 179.123 -1.014 RESID 40 (L): CA 56.702 56.702 57.359 -0.657 RESID 40 (L): CB 41.508 41.508 41.800 -0.292 RESID 40 (L): H 8.265 8.265 7.967 0.298 RESID 41 (R): N 119.425 119.425 119.257 0.168 RESID 41 (R): HA 4.060 4.060 3.890 0.170 RESID 41 (R): C 178.160 178.160 177.947 0.213 RESID 41 (R): CA 58.926 58.926 59.951 -1.025 RESID 41 (R): CB 29.763 29.763 30.096 -0.333 RESID 41 (R): H 8.109 8.109 8.248 -0.139 RESID 42 (N): N 117.770 117.770 118.423 -0.653 RESID 42 (N): HA 4.623 4.623 4.508 0.115 RESID 42 (N): C 177.049 177.049 178.078 -1.029 RESID 42 (N): CA 54.671 54.671 55.864 -1.194 RESID 42 (N): CB 37.965 37.965 38.238 -0.273 RESID 42 (N): H 8.239 8.239 7.880 0.359 RESID 43 (L): N 122.159 122.159 119.466 2.693 RESID 43 (L): HA 4.158 4.158 4.074 0.084 RESID 43 (L): C 177.504 177.504 178.595 -1.091 RESID 43 (L): CA 57.507 57.507 57.289 0.218 RESID 43 (L): CB 41.739 41.739 41.734 0.005 RESID 43 (L): H 8.048 8.048 8.409 -0.361 RESID 44 (K): N 119.015 119.015 120.052 -1.037 RESID 44 (K): HA 3.896 3.896 3.962 -0.066 RESID 44 (K): C 178.059 178.059 178.729 -0.670 RESID 44 (K): CA 60.139 60.139 59.583 0.556 RESID 44 (K): CB 32.396 32.396 32.303 0.093 RESID 44 (K): H 8.212 8.212 7.509 0.703 RESID 45 (T): N 113.770 113.770 114.564 -0.794 RESID 45 (T): HA 4.032 4.032 4.369 -0.337 RESID 45 (T): C 176.469 176.469 176.408 0.061 RESID 45 (T): CA 65.303 65.303 65.580 -0.277 RESID 45 (T): CB 68.645 68.645 68.537 0.108 RESID 45 (T): H 8.080 8.080 8.025 0.055 RESID 46 (A): N 124.926 124.926 123.982 0.944 RESID 46 (A): HA 4.173 4.173 4.110 0.063 RESID 46 (A): C 179.977 179.977 179.441 0.536 RESID 46 (A): CA 54.880 54.880 54.818 0.062 RESID 46 (A): CB 18.228 18.228 18.135 0.093 RESID 46 (A): H 8.048 8.048 7.598 0.450 RESID 47 (L): N 118.030 118.030 119.363 -1.333 RESID 47 (L): HA 4.088 4.088 3.817 0.271 RESID 47 (L): C 177.832 177.832 178.353 -0.521 RESID 47 (L): CA 57.388 57.388 57.459 -0.071 RESID 47 (L): CB 41.812 41.812 41.909 -0.097 RESID 47 (L): H 8.257 8.257 7.647 0.610 RESID 48 (E): N 117.324 117.324 118.259 -0.935 RESID 48 (E): HA 4.053 4.053 4.135 -0.082 RESID 48 (E): C 178.690 178.690 178.531 0.159 RESID 48 (E): CA 58.823 58.823 58.963 -0.140 RESID 48 (E): CB 28.649 28.649 29.111 -0.462 RESID 48 (E): H 8.282 8.282 8.369 -0.087 RESID 49 (S): N 114.057 114.057 114.823 -0.766 RESID 49 (S): HA 4.330 4.330 4.347 -0.017 RESID 49 (S): C 175.283 175.283 175.504 -0.221 RESID 49 (S): CA 60.589 60.589 59.920 0.669 RESID 49 (S): CB 63.076 63.076 62.980 0.096 RESID 49 (S): H 8.059 8.059 7.683 0.376 RESID 50 (A): N 123.125 123.125 123.441 -0.316 RESID 50 (A): HA 4.150 4.150 4.120 0.030 RESID 50 (A): C 178.034 178.034 178.660 -0.626 RESID 50 (A): CA 53.760 53.760 54.018 -0.258 RESID 50 (A): CB 18.524 18.524 18.651 -0.127 RESID 50 (A): H 7.776 7.776 7.570 0.206 RESID 51 (F): N 114.586 114.586 117.618 -3.032 RESID 51 (F): HA 4.590 4.590 4.603 -0.013 RESID 51 (F): C 175.560 175.560 176.719 -1.159 RESID 51 (F): CA 57.941 57.941 57.989 -0.048 RESID 51 (F): CB 39.306 39.306 39.283 0.023 RESID 51 (F): H 7.782 7.782 7.804 -0.022 RESID 52 (A): N 122.550 122.550 120.129 2.421 RESID 52 (A): HA 4.333 4.333 4.077 0.256 RESID 52 (A): C 177.529 177.529 177.045 0.484 RESID 52 (A): CA 52.950 52.950 53.269 -0.319 RESID 52 (A): CB 19.334 19.334 16.646 2.688 RESID 52 (A): H 7.731 7.731 7.821 -0.090 RESID 53 (D): N 118.118 118.118 116.813 1.305 RESID 53 (D): HA 4.664 4.664 4.732 -0.068 RESID 53 (D): C 175.686 175.686 175.565 0.121 RESID 53 (D): CA 53.861 53.861 53.101 0.760 RESID 53 (D): CB 40.118 40.118 41.683 -1.565 RESID 53 (D): H 8.230 8.230 8.106 0.124 RESID 54 (D): N 119.502 119.502 118.388 1.114 RESID 54 (D): HA 4.664 4.664 4.384 0.280 RESID 54 (D): CA 53.861 53.861 55.566 -1.705 RESID 54 (D): CB 39.888 39.888 39.598 0.290 RESID 54 (D): H 8.217 8.217 8.928 -0.711 RESID 55 (Q): N 119.498 119.498 116.599 2.899 RESID 55 (Q): HA 4.323 4.323 4.157 0.166 RESID 55 (Q): C 175.712 175.712 176.968 -1.256 RESID 55 (Q): CA 55.812 55.812 57.356 -1.544 RESID 55 (Q): CB 29.358 29.358 27.863 1.495 RESID 55 (Q): H 8.160 8.160 8.576 -0.416 RESID 56 (T): N 114.937 114.937 114.102 0.835 RESID 56 (T): HA 4.217 4.217 4.108 0.109 RESID 56 (T): C 173.642 173.642 174.447 -0.805 RESID 56 (T): CA 61.962 61.962 64.551 -2.589 RESID 56 (T): CB 69.556 69.556 68.879 0.677 RESID 56 (T): H 7.999 7.999 8.186 -0.187 RESID 57 (Y): N 122.914 122.914 121.213 1.701 RESID 57 (Y): HA 4.837 4.837 4.883 -0.046 RESID 57 (Y): CA 55.439 55.439 55.214 0.225 RESID 57 (Y): CB 38.268 38.268 38.208 0.060 RESID 57 (Y): H 8.113 8.113 7.601 0.512 RESID 58 (P): HA 4.824 4.824 4.573 0.251 RESID 58 (P): CA 62.976 62.976 61.617 1.359 RESID 58 (P): CB 30.788 30.788 31.472 -0.684 RESID 59 (P): HA 4.482 4.482 4.435 0.047 RESID 59 (P): C 176.873 176.873 176.727 0.146 RESID 59 (P): CA 62.911 62.911 63.633 -0.722 RESID 59 (P): CB 31.991 31.991 30.998 0.993 RESID 60 (E): N 120.610 120.610 123.733 -3.123 RESID 60 (E): HA 4.373 4.373 4.178 0.195 RESID 60 (E): C 175.459 175.459 176.666 -1.207 RESID 60 (E): CA 55.988 55.988 57.074 -1.086 RESID 60 (E): CB 29.662 29.662 30.291 -0.629 RESID 60 (E): H 8.410 8.410 8.855 -0.445 N HA C CA CB H RESID 3 (L): -0.428 -0.105 -0.083 1.188 0.505 0.182 RESID 4 (I): -3.876 0.005 -1.683 -0.081 0.388 0.267 RESID 5 (E): -1.561 -0.225 -1.935 -0.067 -0.609 -0.525 RESID 6 (L): -1.619 -0.061 -1.185 0.374 0.016 0.298 RESID 7 (L): -2.539 -0.080 -0.721 -0.119 -0.275 0.646 RESID 8 (I): -1.268 0.004 -0.652 -0.712 -0.575 0.199 RESID 9 (V): -1.030 -0.060 -0.798 0.518 -0.218 0.281 RESID 10 (V): -0.858 -0.153 -0.850 0.888 -0.404 0.225 RESID 11 (A): -1.781 -0.141 -0.599 0.038 -0.606 0.590 RESID 12 (I): 0.468 -0.115 -0.601 0.443 -0.359 0.165 RESID 13 (I): -1.583 -0.254 -0.761 0.952 -0.175 0.462 RESID 14 (G): -2.124 ----- -1.683 0.122 ----- 0.784 RESID 15 (I): -1.814 -0.110 -0.434 0.450 -0.224 0.714 RESID 16 (L): -1.708 0.068 -0.519 -0.123 0.416 0.650 RESID 17 (A): -1.578 -0.147 -1.088 0.157 -0.167 0.268 RESID 18 (A): -3.607 -0.023 -0.274 -0.469 -0.449 0.079 RESID 19 (I): -1.494 -0.208 -0.851 0.297 0.820 0.064 RESID 20 (A): -3.036 0.217 ----- -1.575 1.668 0.575 RESID 21 (I): -1.028 0.291 ----- -3.620 1.317 -0.098 RESID 22 (P): ----- 0.163 ----- -0.931 0.488 ----- RESID 23 (Q): -2.979 0.100 -1.747 -1.561 -0.640 0.264 RESID 24 (F): -1.366 0.161 -0.864 -1.768 -0.535 -0.322 RESID 25 (S): -1.173 0.307 -1.374 -1.990 0.154 -0.400 RESID 26 (A): 1.065 0.025 -0.750 -0.919 0.198 0.281 RESID 27 (Y): -3.600 0.243 -1.335 -2.451 -0.304 0.104 RESID 28 (R): 1.977 0.278 -1.830 -1.794 0.889 -0.234 RESID 29 (V): -1.988 0.064 -0.824 -1.670 0.802 0.389 RESID 30 (K): 0.811 0.227 ----- -2.856 0.418 -0.267 RESID 31 (A): 1.276 0.251 -1.748 -1.747 1.377 0.336 RESID 32 (Y): -1.895 0.471 -1.859 -3.268 0.116 0.268 RESID 33 (N): 2.462 0.542 -2.284 -2.621 0.947 -0.103 RESID 34 (S): 0.462 0.192 -1.510 -2.245 0.578 -0.103 RESID 35 (A): 1.995 0.270 -1.641 -1.613 0.744 0.391 RESID 36 (A): 0.607 0.348 -1.583 -1.974 1.009 -0.159 RESID 37 (S): -0.464 0.278 -1.237 -2.936 0.469 0.129 RESID 38 (S): 0.825 0.116 -1.485 -0.986 0.476 0.115 RESID 39 (D): -1.995 0.208 -0.867 -2.121 -0.514 0.382 RESID 40 (L): 2.066 0.150 -1.014 -0.657 -0.292 0.298 RESID 41 (R): 0.168 0.170 0.213 -1.025 -0.333 -0.139 RESID 42 (N): -0.653 0.115 -1.029 -1.194 -0.273 0.359 RESID 43 (L): 2.693 0.084 -1.091 0.218 0.005 -0.361 RESID 44 (K): -1.037 -0.066 -0.670 0.556 0.093 0.703 RESID 45 (T): -0.794 -0.337 0.061 -0.277 0.108 0.055 RESID 46 (A): 0.944 0.063 0.536 0.062 0.093 0.450 RESID 47 (L): -1.333 0.271 -0.521 -0.071 -0.097 0.610 RESID 48 (E): -0.935 -0.082 0.159 -0.140 -0.462 -0.087 RESID 49 (S): -0.766 -0.017 -0.221 0.669 0.096 0.376 RESID 50 (A): -0.316 0.030 -0.626 -0.258 -0.127 0.206 RESID 51 (F): -3.032 -0.013 -1.159 -0.048 0.023 -0.022 RESID 52 (A): 2.421 0.256 0.484 -0.319 2.688 -0.090 RESID 53 (D): 1.305 -0.068 0.121 0.760 -1.565 0.124 RESID 54 (D): 1.114 0.280 ----- -1.705 0.290 -0.711 RESID 55 (Q): 2.899 0.166 -1.256 -1.544 1.495 -0.416 RESID 56 (T): 0.835 0.109 -0.805 -2.589 0.677 -0.187 RESID 57 (Y): 1.701 -0.046 ----- 0.225 0.060 0.512 RESID 58 (P): ----- 0.251 ----- 1.359 -0.684 ----- RESID 59 (P): ----- 0.047 0.146 -0.722 0.993 ----- RESID 60 (E): -3.123 0.195 -1.207 -1.086 -0.629 -0.445 DATA CS_STAT_INFO N RMS: 1.909 ppm Count: 56 Average Difference: 0.648 +/- 1.812 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 60 Average Difference: -0.080 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 52 Average Difference: 0.900 +/- 0.660 ppm DATA CS_STAT_INFO CA RMS: 1.442 ppm Count: 59 Average Difference: 0.791 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 0.727 ppm Count: 58 Average Difference: -0.176 +/- 0.711 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 56 Average Difference: -0.138 +/- 0.352 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 118.053 -5.513 RESID 2 (T): HA 4.713 4.713 4.716 -0.003 RESID 2 (T): C 174.853 174.853 175.310 -0.457 RESID 2 (T): CA 59.734 59.734 61.124 -1.390 RESID 2 (T): CB 71.378 71.378 70.454 0.924 RESID 2 (T): H 8.189 8.189 7.905 0.284 RESID 3 (L): N 121.600 121.600 125.360 -3.760 RESID 3 (L): HA 4.101 4.101 4.249 -0.148 RESID 3 (L): C 178.488 178.488 178.831 -0.343 RESID 3 (L): CA 58.153 58.153 56.706 1.447 RESID 3 (L): CB 41.443 41.443 41.745 -0.302 RESID 3 (L): H 8.997 8.997 8.948 0.049 RESID 4 (I): N 116.394 116.394 119.842 -3.448 RESID 4 (I): HA 3.798 3.798 3.688 0.110 RESID 4 (I): C 176.847 176.847 178.336 -1.489 RESID 4 (I): CA 63.784 63.784 64.660 -0.876 RESID 4 (I): CB 37.077 37.077 36.537 0.540 RESID 4 (I): H 8.173 8.173 7.735 0.438 RESID 5 (E): N 118.842 118.842 119.022 -0.180 RESID 5 (E): HA 3.773 3.773 4.120 -0.347 RESID 5 (E): C 177.554 177.554 179.537 -1.983 RESID 5 (E): CA 59.598 59.598 59.255 0.343 RESID 5 (E): CB 28.852 28.852 28.914 -0.062 RESID 5 (E): H 7.394 7.394 7.997 -0.604 RESID 6 (L): N 117.867 117.867 120.144 -2.277 RESID 6 (L): HA 3.916 3.916 4.032 -0.116 RESID 6 (L): C 177.832 177.832 179.249 -1.417 RESID 6 (L): CA 58.013 58.013 57.647 0.366 RESID 6 (L): CB 41.610 41.610 41.615 -0.005 RESID 6 (L): H 7.885 7.885 7.379 0.506 RESID 7 (L): N 117.636 117.636 119.537 -1.901 RESID 7 (L): HA 3.890 3.890 3.929 -0.039 RESID 7 (L): C 178.135 178.135 179.314 -1.179 RESID 7 (L): CA 57.912 57.912 57.918 -0.006 RESID 7 (L): CB 41.467 41.467 41.629 -0.162 RESID 7 (L): H 8.328 8.328 7.982 0.346 RESID 8 (I): N 117.838 117.838 119.131 -1.293 RESID 8 (I): HA 3.569 3.569 3.641 -0.072 RESID 8 (I): C 177.150 177.150 177.842 -0.692 RESID 8 (I): CA 65.202 65.202 65.622 -0.420 RESID 8 (I): CB 37.215 37.215 37.897 -0.682 RESID 8 (I): H 8.054 8.054 7.565 0.489 RESID 9 (V): N 118.866 118.866 119.558 -0.692 RESID 9 (V): HA 3.482 3.482 3.571 -0.089 RESID 9 (V): C 177.352 177.352 178.178 -0.826 RESID 9 (V): CA 67.632 67.632 67.150 0.482 RESID 9 (V): CB 31.282 31.282 31.526 -0.244 RESID 9 (V): H 8.026 8.026 8.191 -0.165 RESID 10 (V): N 118.095 118.095 118.629 -0.534 RESID 10 (V): HA 3.443 3.443 3.638 -0.195 RESID 10 (V): C 176.948 176.948 177.671 -0.723 RESID 10 (V): CA 67.134 67.134 66.051 1.083 RESID 10 (V): CB 30.978 30.978 31.424 -0.446 RESID 10 (V): H 8.399 8.399 7.551 0.848 RESID 11 (A): N 121.128 121.128 122.900 -1.772 RESID 11 (A): HA 3.921 3.921 4.109 -0.188 RESID 11 (A): C 178.816 178.816 179.397 -0.581 RESID 11 (A): CA 55.340 55.340 55.212 0.127 RESID 11 (A): CB 17.668 17.668 18.385 -0.717 RESID 11 (A): H 8.327 8.327 7.484 0.843 RESID 12 (I): N 116.336 116.336 115.750 0.586 RESID 12 (I): HA 3.562 3.562 3.699 -0.137 RESID 12 (I): C 177.403 177.403 178.030 -0.627 RESID 12 (I): CA 65.303 65.303 64.982 0.321 RESID 12 (I): CB 37.357 37.357 37.806 -0.449 RESID 12 (I): H 8.275 8.275 8.210 0.065 RESID 13 (I): N 118.949 118.949 119.861 -0.912 RESID 13 (I): HA 3.548 3.548 3.841 -0.293 RESID 13 (I): C 177.352 177.352 178.098 -0.746 RESID 13 (I): CA 65.410 65.410 64.601 0.809 RESID 13 (I): CB 36.772 36.772 37.293 -0.521 RESID 13 (I): H 8.313 8.313 7.756 0.557 RESID 14 (G): N 106.566 106.566 109.199 -2.633 RESID 14 (G): C 174.576 174.576 176.007 -1.431 RESID 14 (G): CA 47.509 47.509 47.251 0.258 RESID 14 (G): H 8.656 8.656 7.732 0.924 RESID 15 (I): N 121.111 121.111 122.868 -1.757 RESID 15 (I): HA 3.626 3.626 3.707 -0.081 RESID 15 (I): C 177.226 177.226 177.568 -0.342 RESID 15 (I): CA 65.302 65.302 64.987 0.315 RESID 15 (I): CB 37.740 37.740 37.990 -0.250 RESID 15 (I): H 8.310 8.310 7.812 0.498 RESID 16 (L): N 117.956 117.956 119.349 -1.393 RESID 16 (L): HA 3.966 3.966 3.909 0.057 RESID 16 (L): C 178.665 178.665 179.224 -0.559 RESID 16 (L): CA 57.709 57.709 57.808 -0.099 RESID 16 (L): CB 41.500 41.500 41.066 0.434 RESID 16 (L): H 8.250 8.250 7.551 0.699 RESID 17 (A): N 119.727 119.727 121.615 -1.888 RESID 17 (A): HA 3.916 3.916 4.067 -0.151 RESID 17 (A): C 178.160 178.160 179.198 -1.038 RESID 17 (A): CA 55.059 55.059 54.988 0.071 RESID 17 (A): CB 17.853 17.853 18.086 -0.233 RESID 17 (A): H 8.640 8.640 8.124 0.516 RESID 18 (A): N 117.791 117.791 120.871 -3.080 RESID 18 (A): HA 4.040 4.040 4.110 -0.070 RESID 18 (A): C 178.841 178.841 178.999 -0.158 RESID 18 (A): CA 54.446 54.446 54.661 -0.215 RESID 18 (A): CB 18.169 18.169 18.652 -0.483 RESID 18 (A): H 7.983 7.983 7.777 0.206 RESID 19 (I): N 112.844 112.844 114.480 -1.636 RESID 19 (I): HA 3.988 3.988 4.229 -0.241 RESID 19 (I): C 176.696 176.696 177.500 -0.804 RESID 19 (I): CA 63.024 63.024 62.784 0.240 RESID 19 (I): CB 38.555 38.555 37.856 0.699 RESID 19 (I): H 7.701 7.701 7.955 -0.254 RESID 20 (A): N 120.774 120.774 123.402 -2.628 RESID 20 (A): HA 4.271 4.271 4.122 0.149 RESID 20 (A): CA 53.551 53.551 54.990 -1.439 RESID 20 (A): CB 19.883 19.883 18.382 1.501 RESID 20 (A): H 8.086 8.086 7.567 0.519 RESID 21 (I): N 117.619 117.619 118.936 -1.317 RESID 21 (I): HA 4.224 4.224 3.880 0.344 RESID 21 (I): CA 62.626 62.626 67.511 -4.885 RESID 21 (I): CB 36.834 36.834 35.861 0.973 RESID 21 (I): H 8.056 8.056 8.034 0.022 RESID 22 (P): HA 4.384 4.384 4.242 0.142 RESID 22 (P): CA 65.209 65.209 66.123 -0.914 RESID 22 (P): CB 31.528 31.528 30.990 0.538 RESID 23 (Q): N 115.494 115.494 118.444 -2.950 RESID 23 (Q): HA 4.200 4.200 4.112 0.088 RESID 23 (Q): C 176.898 176.898 178.671 -1.773 RESID 23 (Q): CA 57.426 57.426 58.972 -1.546 RESID 23 (Q): CB 28.037 28.037 28.693 -0.656 RESID 23 (Q): H 8.123 8.123 7.864 0.259 RESID 24 (F): N 118.541 118.541 120.184 -1.643 RESID 24 (F): HA 4.672 4.672 4.609 0.063 RESID 24 (F): C 176.494 176.494 177.241 -0.747 RESID 24 (F): CA 58.317 58.317 60.088 -1.771 RESID 24 (F): CB 38.912 38.912 39.500 -0.588 RESID 24 (F): H 8.068 8.068 8.404 -0.336 RESID 25 (S): N 115.228 115.228 117.169 -1.941 RESID 25 (S): HA 4.278 4.278 3.894 0.384 RESID 25 (S): C 175.308 175.308 176.676 -1.368 RESID 25 (S): CA 60.288 60.288 62.600 -2.312 RESID 25 (S): CB 63.278 63.278 62.659 0.619 RESID 25 (S): H 8.081 8.081 8.712 -0.631 RESID 26 (A): N 123.792 123.792 122.699 1.093 RESID 26 (A): HA 4.196 4.196 4.145 0.051 RESID 26 (A): C 178.387 178.387 179.031 -0.644 RESID 26 (A): CA 53.649 53.649 54.589 -0.940 RESID 26 (A): CB 18.468 18.468 18.328 0.140 RESID 26 (A): H 8.151 8.151 7.944 0.207 RESID 27 (Y): N 116.956 116.956 120.542 -3.586 RESID 27 (Y): HA 4.380 4.380 4.133 0.247 RESID 27 (Y): C 176.090 176.090 177.150 -1.060 RESID 27 (Y): CA 58.961 58.961 61.056 -2.095 RESID 27 (Y): CB 38.370 38.370 38.602 -0.232 RESID 27 (Y): H 7.830 7.830 7.548 0.282 RESID 28 (R): N 119.962 119.962 118.071 1.891 RESID 28 (R): HA 4.134 4.134 3.771 0.363 RESID 28 (R): C 176.595 176.595 178.731 -2.136 RESID 28 (R): CA 57.237 57.237 58.805 -1.568 RESID 28 (R): CB 30.472 30.472 29.318 1.154 RESID 28 (R): H 7.814 7.814 8.061 -0.247 RESID 29 (V): N 118.483 118.483 121.312 -2.829 RESID 29 (V): HA 3.966 3.966 3.731 0.235 RESID 29 (V): C 176.545 176.545 177.327 -0.782 RESID 29 (V): CA 63.457 63.457 65.809 -2.352 RESID 29 (V): CB 32.216 32.216 31.485 0.731 RESID 29 (V): H 7.819 7.819 7.511 0.308 RESID 30 (K): N 122.256 122.256 119.132 3.124 RESID 30 (K): HA 4.199 4.199 4.117 0.082 RESID 30 (K): CA 57.014 57.014 59.199 -2.185 RESID 30 (K): CB 32.637 32.637 31.983 0.655 RESID 30 (K): H 7.962 7.962 7.843 0.119 RESID 31 (A): N 122.625 122.625 122.051 0.574 RESID 31 (A): HA 4.208 4.208 4.111 0.097 RESID 31 (A): C 177.680 177.680 178.847 -1.167 RESID 31 (A): CA 52.849 52.849 54.097 -1.248 RESID 31 (A): CB 19.030 19.030 17.810 1.220 RESID 31 (A): H 8.053 8.053 8.180 -0.127 RESID 32 (Y): N 118.444 118.444 120.191 -1.747 RESID 32 (Y): HA 4.448 4.448 4.157 0.291 RESID 32 (Y): C 175.686 175.686 176.798 -1.112 RESID 32 (Y): CA 58.576 58.576 60.593 -2.017 RESID 32 (Y): CB 38.471 38.471 38.425 0.046 RESID 32 (Y): H 8.016 8.016 7.828 0.188 RESID 33 (N): N 119.421 119.421 117.282 2.139 RESID 33 (N): HA 4.653 4.653 4.486 0.167 RESID 33 (N): C 175.510 175.510 177.056 -1.546 RESID 33 (N): CA 53.558 53.558 55.745 -2.187 RESID 33 (N): CB 38.791 38.791 38.920 -0.129 RESID 33 (N): H 8.174 8.174 7.793 0.381 RESID 34 (S): N 116.151 116.151 116.365 -0.214 RESID 34 (S): HA 4.359 4.359 4.158 0.201 RESID 34 (S): C 174.727 174.727 176.366 -1.639 RESID 34 (S): CA 59.127 59.127 61.386 -2.259 RESID 34 (S): CB 63.582 63.582 63.093 0.489 RESID 34 (S): H 8.143 8.143 8.073 0.070 RESID 35 (A): N 125.119 125.119 123.172 1.947 RESID 35 (A): HA 4.337 4.337 4.048 0.289 RESID 35 (A): C 177.807 177.807 179.190 -1.383 RESID 35 (A): CA 53.051 53.051 54.858 -1.807 RESID 35 (A): CB 18.962 18.962 18.142 0.820 RESID 35 (A): H 8.204 8.204 7.833 0.371 RESID 36 (A): N 121.508 121.508 120.449 1.059 RESID 36 (A): HA 4.290 4.290 3.894 0.396 RESID 36 (A): C 178.059 178.059 179.440 -1.381 RESID 36 (A): CA 52.950 52.950 54.629 -1.679 RESID 36 (A): CB 19.030 19.030 17.736 1.294 RESID 36 (A): H 8.134 8.134 8.035 0.099 RESID 37 (S): N 113.501 113.501 114.217 -0.716 RESID 37 (S): HA 4.365 4.365 4.056 0.309 RESID 37 (S): C 175.384 175.384 176.871 -1.487 RESID 37 (S): CA 59.127 59.127 61.552 -2.425 RESID 37 (S): CB 63.379 63.379 62.927 0.452 RESID 37 (S): H 8.071 8.071 8.194 -0.123 RESID 38 (S): N 117.437 117.437 116.092 1.345 RESID 38 (S): HA 4.371 4.371 4.292 0.079 RESID 38 (S): C 174.828 174.828 176.680 -1.852 RESID 38 (S): CA 59.485 59.485 61.098 -1.613 RESID 38 (S): CB 63.379 63.379 63.111 0.268 RESID 38 (S): H 8.170 8.170 7.751 0.419 RESID 39 (D): N 121.556 121.556 123.636 -2.080 RESID 39 (D): HA 4.596 4.596 4.398 0.198 RESID 39 (D): C 177.226 177.226 178.368 -1.142 RESID 39 (D): CA 55.191 55.191 57.322 -2.131 RESID 39 (D): CB 40.395 40.395 40.934 -0.539 RESID 39 (D): H 8.216 8.216 7.990 0.226 RESID 40 (L): N 121.423 121.423 119.315 2.108 RESID 40 (L): HA 4.182 4.182 4.072 0.110 RESID 40 (L): C 178.109 178.109 179.086 -0.977 RESID 40 (L): CA 56.702 56.702 57.264 -0.562 RESID 40 (L): CB 41.508 41.508 41.831 -0.323 RESID 40 (L): H 8.265 8.265 8.096 0.169 RESID 41 (R): N 119.425 119.425 119.376 0.049 RESID 41 (R): HA 4.060 4.060 4.016 0.044 RESID 41 (R): C 178.160 178.160 178.136 0.024 RESID 41 (R): CA 58.926 58.926 59.249 -0.323 RESID 41 (R): CB 29.763 29.763 30.000 -0.237 RESID 41 (R): H 8.109 8.109 8.072 0.036 RESID 42 (N): N 117.770 117.770 118.795 -1.025 RESID 42 (N): HA 4.623 4.623 4.524 0.099 RESID 42 (N): C 177.049 177.049 177.896 -0.847 RESID 42 (N): CA 54.671 54.671 56.192 -1.521 RESID 42 (N): CB 37.965 37.965 38.611 -0.645 RESID 42 (N): H 8.239 8.239 7.852 0.387 RESID 43 (L): N 122.159 122.159 120.273 1.886 RESID 43 (L): HA 4.158 4.158 4.022 0.136 RESID 43 (L): C 177.504 177.504 178.612 -1.108 RESID 43 (L): CA 57.507 57.507 57.711 -0.204 RESID 43 (L): CB 41.739 41.739 41.682 0.057 RESID 43 (L): H 8.048 8.048 8.055 -0.007 RESID 44 (K): N 119.015 119.015 119.628 -0.613 RESID 44 (K): HA 3.896 3.896 4.084 -0.188 RESID 44 (K): C 178.059 178.059 178.910 -0.851 RESID 44 (K): CA 60.139 60.139 58.809 1.330 RESID 44 (K): CB 32.396 32.396 31.753 0.643 RESID 44 (K): H 8.212 8.212 7.471 0.741 RESID 45 (T): N 113.770 113.770 114.649 -0.879 RESID 45 (T): HA 4.032 4.032 4.108 -0.076 RESID 45 (T): C 176.469 176.469 176.278 0.191 RESID 45 (T): CA 65.303 65.303 65.671 -0.368 RESID 45 (T): CB 68.645 68.645 68.529 0.116 RESID 45 (T): H 8.080 8.080 8.037 0.043 RESID 46 (A): N 124.926 124.926 124.348 0.578 RESID 46 (A): HA 4.173 4.173 4.173 -0.000 RESID 46 (A): C 179.977 179.977 179.539 0.438 RESID 46 (A): CA 54.880 54.880 55.174 -0.294 RESID 46 (A): CB 18.228 18.228 18.145 0.083 RESID 46 (A): H 8.048 8.048 7.641 0.407 RESID 47 (L): N 118.030 118.030 118.295 -0.265 RESID 47 (L): HA 4.088 4.088 3.990 0.098 RESID 47 (L): C 177.832 177.832 179.407 -1.575 RESID 47 (L): CA 57.388 57.388 57.322 0.066 RESID 47 (L): CB 41.812 41.812 41.632 0.180 RESID 47 (L): H 8.257 8.257 7.825 0.432 RESID 48 (E): N 117.324 117.324 120.411 -3.087 RESID 48 (E): HA 4.053 4.053 4.137 -0.084 RESID 48 (E): C 178.690 178.690 179.028 -0.338 RESID 48 (E): CA 58.823 58.823 59.292 -0.469 RESID 48 (E): CB 28.649 28.649 29.189 -0.540 RESID 48 (E): H 8.282 8.282 8.270 0.012 RESID 49 (S): N 114.057 114.057 115.321 -1.264 RESID 49 (S): HA 4.330 4.330 4.279 0.051 RESID 49 (S): C 175.283 175.283 176.772 -1.489 RESID 49 (S): CA 60.589 60.589 61.055 -0.466 RESID 49 (S): CB 63.076 63.076 62.829 0.247 RESID 49 (S): H 8.059 8.059 7.978 0.081 RESID 50 (A): N 123.125 123.125 125.120 -1.995 RESID 50 (A): HA 4.150 4.150 4.139 0.011 RESID 50 (A): C 178.034 178.034 179.313 -1.279 RESID 50 (A): CA 53.760 53.760 54.976 -1.216 RESID 50 (A): CB 18.524 18.524 18.301 0.223 RESID 50 (A): H 7.776 7.776 7.891 -0.115 RESID 51 (F): N 114.586 114.586 118.788 -4.202 RESID 51 (F): HA 4.590 4.590 4.286 0.304 RESID 51 (F): C 175.560 175.560 176.816 -1.256 RESID 51 (F): CA 57.941 57.941 59.774 -1.833 RESID 51 (F): CB 39.306 39.306 39.393 -0.087 RESID 51 (F): H 7.782 7.782 7.947 -0.165 RESID 52 (A): N 122.550 122.550 122.104 0.446 RESID 52 (A): HA 4.333 4.333 3.975 0.358 RESID 52 (A): C 177.529 177.529 178.371 -0.842 RESID 52 (A): CA 52.950 52.950 54.371 -1.421 RESID 52 (A): CB 19.334 19.334 18.683 0.651 RESID 52 (A): H 7.731 7.731 7.983 -0.252 RESID 53 (D): N 118.118 118.118 117.817 0.301 RESID 53 (D): HA 4.664 4.664 4.481 0.182 RESID 53 (D): C 175.686 175.686 175.996 -0.310 RESID 53 (D): CA 53.861 53.861 54.462 -0.600 RESID 53 (D): CB 40.118 40.118 41.790 -1.672 RESID 53 (D): H 8.230 8.230 7.768 0.462 RESID 54 (D): N 119.502 119.502 116.999 2.503 RESID 54 (D): HA 4.664 4.664 4.319 0.345 RESID 54 (D): CA 53.861 53.861 55.056 -1.195 RESID 54 (D): CB 39.888 39.888 41.009 -1.121 RESID 54 (D): H 8.217 8.217 7.874 0.343 RESID 55 (Q): N 119.498 119.498 122.851 -3.353 RESID 55 (Q): HA 4.323 4.323 4.563 -0.240 RESID 55 (Q): C 175.712 175.712 175.585 0.127 RESID 55 (Q): CA 55.812 55.812 55.775 0.037 RESID 55 (Q): CB 29.358 29.358 29.765 -0.406 RESID 55 (Q): H 8.160 8.160 8.593 -0.433 RESID 56 (T): N 114.937 114.937 114.654 0.283 RESID 56 (T): HA 4.217 4.217 4.251 -0.034 RESID 56 (T): C 173.642 173.642 174.478 -0.836 RESID 56 (T): CA 61.962 61.962 63.809 -1.847 RESID 56 (T): CB 69.556 69.556 69.696 -0.140 RESID 56 (T): H 7.999 7.999 8.107 -0.108 RESID 57 (Y): N 122.914 122.914 121.762 1.152 RESID 57 (Y): HA 4.837 4.837 4.688 0.149 RESID 57 (Y): CA 55.439 55.439 55.415 0.024 RESID 57 (Y): CB 38.268 38.268 37.580 0.688 RESID 57 (Y): H 8.113 8.113 7.875 0.238 RESID 58 (P): HA 4.824 4.824 4.429 0.395 RESID 58 (P): CA 62.976 62.976 62.351 0.625 RESID 58 (P): CB 30.788 30.788 31.444 -0.656 RESID 59 (P): HA 4.482 4.482 4.440 0.042 RESID 59 (P): C 176.873 176.873 177.190 -0.317 RESID 59 (P): CA 62.911 62.911 63.240 -0.329 RESID 59 (P): CB 31.991 31.991 31.805 0.186 RESID 60 (E): N 120.610 120.610 124.784 -4.174 RESID 60 (E): HA 4.373 4.373 4.073 0.300 RESID 60 (E): C 175.459 175.459 176.842 -1.383 RESID 60 (E): CA 55.988 55.988 57.701 -1.713 RESID 60 (E): CB 29.662 29.662 29.951 -0.289 RESID 60 (E): H 8.410 8.410 8.972 -0.562 N HA C CA CB H RESID 3 (L): -3.760 -0.148 -0.343 1.447 -0.302 0.049 RESID 4 (I): -3.448 0.110 -1.489 -0.876 0.540 0.438 RESID 5 (E): -0.180 -0.347 -1.983 0.343 -0.062 -0.604 RESID 6 (L): -2.277 -0.116 -1.417 0.366 -0.005 0.506 RESID 7 (L): -1.901 -0.039 -1.179 -0.006 -0.162 0.346 RESID 8 (I): -1.293 -0.072 -0.692 -0.420 -0.682 0.489 RESID 9 (V): -0.692 -0.089 -0.826 0.482 -0.244 -0.165 RESID 10 (V): -0.534 -0.195 -0.723 1.083 -0.446 0.848 RESID 11 (A): -1.772 -0.188 -0.581 0.127 -0.717 0.843 RESID 12 (I): 0.586 -0.137 -0.627 0.321 -0.449 0.065 RESID 13 (I): -0.912 -0.293 -0.746 0.809 -0.521 0.557 RESID 14 (G): -2.633 ----- -1.431 0.258 ----- 0.924 RESID 15 (I): -1.757 -0.081 -0.342 0.315 -0.250 0.498 RESID 16 (L): -1.393 0.057 -0.559 -0.099 0.434 0.699 RESID 17 (A): -1.888 -0.151 -1.038 0.071 -0.233 0.516 RESID 18 (A): -3.080 -0.070 -0.158 -0.215 -0.483 0.206 RESID 19 (I): -1.636 -0.241 -0.804 0.240 0.699 -0.254 RESID 20 (A): -2.628 0.149 ----- -1.439 1.501 0.519 RESID 21 (I): -1.317 0.344 ----- -4.885 0.973 0.022 RESID 22 (P): ----- 0.142 ----- -0.914 0.538 ----- RESID 23 (Q): -2.950 0.088 -1.773 -1.546 -0.656 0.259 RESID 24 (F): -1.643 0.063 -0.747 -1.771 -0.588 -0.336 RESID 25 (S): -1.941 0.384 -1.368 -2.312 0.619 -0.631 RESID 26 (A): 1.093 0.051 -0.644 -0.940 0.140 0.207 RESID 27 (Y): -3.586 0.247 -1.060 -2.095 -0.232 0.282 RESID 28 (R): 1.891 0.363 -2.136 -1.568 1.154 -0.247 RESID 29 (V): -2.829 0.235 -0.782 -2.352 0.731 0.308 RESID 30 (K): 3.124 0.082 ----- -2.185 0.655 0.119 RESID 31 (A): 0.574 0.097 -1.167 -1.248 1.220 -0.127 RESID 32 (Y): -1.747 0.291 -1.112 -2.017 0.046 0.188 RESID 33 (N): 2.139 0.167 -1.546 -2.187 -0.129 0.381 RESID 34 (S): -0.214 0.201 -1.639 -2.259 0.489 0.070 RESID 35 (A): 1.947 0.289 -1.383 -1.807 0.820 0.371 RESID 36 (A): 1.059 0.396 -1.381 -1.679 1.294 0.099 RESID 37 (S): -0.716 0.309 -1.487 -2.425 0.452 -0.123 RESID 38 (S): 1.345 0.079 -1.852 -1.613 0.268 0.419 RESID 39 (D): -2.080 0.198 -1.142 -2.131 -0.539 0.226 RESID 40 (L): 2.108 0.110 -0.977 -0.562 -0.323 0.169 RESID 41 (R): 0.049 0.044 0.024 -0.323 -0.237 0.036 RESID 42 (N): -1.025 0.099 -0.847 -1.521 -0.645 0.387 RESID 43 (L): 1.886 0.136 -1.108 -0.204 0.057 -0.007 RESID 44 (K): -0.613 -0.188 -0.851 1.330 0.643 0.741 RESID 45 (T): -0.879 -0.076 0.191 -0.368 0.116 0.043 RESID 46 (A): 0.578 -0.000 0.438 -0.294 0.083 0.407 RESID 47 (L): -0.265 0.098 -1.575 0.066 0.180 0.432 RESID 48 (E): -3.087 -0.084 -0.338 -0.469 -0.540 0.012 RESID 49 (S): -1.264 0.051 -1.489 -0.466 0.247 0.081 RESID 50 (A): -1.995 0.011 -1.279 -1.216 0.223 -0.115 RESID 51 (F): -4.202 0.304 -1.256 -1.833 -0.087 -0.165 RESID 52 (A): 0.446 0.358 -0.842 -1.421 0.651 -0.252 RESID 53 (D): 0.301 0.182 -0.310 -0.600 -1.672 0.462 RESID 54 (D): 2.503 0.345 ----- -1.195 -1.121 0.343 RESID 55 (Q): -3.353 -0.240 0.127 0.037 -0.406 -0.433 RESID 56 (T): 0.283 -0.034 -0.836 -1.847 -0.140 -0.108 RESID 57 (Y): 1.152 0.149 ----- 0.024 0.688 0.238 RESID 58 (P): ----- 0.395 ----- 0.625 -0.656 ----- RESID 59 (P): ----- 0.042 -0.317 -0.329 0.186 ----- RESID 60 (E): -4.174 0.300 -1.383 -1.713 -0.289 -0.562 DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 56 Average Difference: 0.966 +/- 1.936 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 60 Average Difference: -0.066 +/- 0.191 ppm DATA CS_STAT_INFO C RMS: 1.103 ppm Count: 52 Average Difference: 0.947 +/- 0.570 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 59 Average Difference: 0.827 +/- 1.162 ppm DATA CS_STAT_INFO CB RMS: 0.627 ppm Count: 58 Average Difference: -0.065 +/- 0.629 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 56 Average Difference: -0.178 +/- 0.358 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 118.158 -5.618 RESID 2 (T): HA 4.713 4.713 4.593 0.120 RESID 2 (T): C 174.853 174.853 175.385 -0.532 RESID 2 (T): CA 59.734 59.734 61.550 -1.816 RESID 2 (T): CB 71.378 71.378 70.198 1.180 RESID 2 (T): H 8.189 8.189 8.432 -0.243 RESID 3 (L): N 121.600 121.600 126.620 -5.020 RESID 3 (L): HA 4.101 4.101 4.158 -0.057 RESID 3 (L): C 178.488 178.488 178.112 0.376 RESID 3 (L): CA 58.153 58.153 57.559 0.594 RESID 3 (L): CB 41.443 41.443 42.401 -0.958 RESID 3 (L): H 8.997 8.997 8.911 0.086 RESID 4 (I): N 116.394 116.394 117.850 -1.456 RESID 4 (I): HA 3.798 3.798 3.830 -0.032 RESID 4 (I): C 176.847 176.847 178.373 -1.526 RESID 4 (I): CA 63.784 63.784 63.920 -0.136 RESID 4 (I): CB 37.077 37.077 36.089 0.988 RESID 4 (I): H 8.173 8.173 8.176 -0.003 RESID 5 (E): N 118.842 118.842 119.863 -1.021 RESID 5 (E): HA 3.773 3.773 4.058 -0.285 RESID 5 (E): C 177.554 177.554 179.578 -2.024 RESID 5 (E): CA 59.598 59.598 59.614 -0.016 RESID 5 (E): CB 28.852 28.852 28.888 -0.036 RESID 5 (E): H 7.394 7.394 7.819 -0.425 RESID 6 (L): N 117.867 117.867 120.123 -2.256 RESID 6 (L): HA 3.916 3.916 4.051 -0.135 RESID 6 (L): C 177.832 177.832 179.316 -1.484 RESID 6 (L): CA 58.013 58.013 57.502 0.511 RESID 6 (L): CB 41.610 41.610 41.607 0.003 RESID 6 (L): H 7.885 7.885 7.474 0.411 RESID 7 (L): N 117.636 117.636 120.882 -3.246 RESID 7 (L): HA 3.890 3.890 3.970 -0.080 RESID 7 (L): C 178.135 178.135 179.262 -1.127 RESID 7 (L): CA 57.912 57.912 58.219 -0.308 RESID 7 (L): CB 41.467 41.467 41.300 0.167 RESID 7 (L): H 8.328 8.328 8.144 0.184 RESID 8 (I): N 117.838 117.838 118.827 -0.989 RESID 8 (I): HA 3.569 3.569 3.610 -0.041 RESID 8 (I): C 177.150 177.150 178.060 -0.910 RESID 8 (I): CA 65.202 65.202 65.802 -0.600 RESID 8 (I): CB 37.215 37.215 37.934 -0.719 RESID 8 (I): H 8.054 8.054 8.017 0.037 RESID 9 (V): N 118.866 118.866 120.093 -1.227 RESID 9 (V): HA 3.482 3.482 3.570 -0.088 RESID 9 (V): C 177.352 177.352 178.009 -0.657 RESID 9 (V): CA 67.632 67.632 67.200 0.432 RESID 9 (V): CB 31.282 31.282 31.633 -0.351 RESID 9 (V): H 8.026 8.026 7.786 0.240 RESID 10 (V): N 118.095 118.095 119.020 -0.925 RESID 10 (V): HA 3.443 3.443 3.597 -0.154 RESID 10 (V): C 176.948 176.948 177.770 -0.822 RESID 10 (V): CA 67.134 67.134 66.240 0.895 RESID 10 (V): CB 30.978 30.978 31.364 -0.386 RESID 10 (V): H 8.399 8.399 8.082 0.317 RESID 11 (A): N 121.128 121.128 123.127 -1.999 RESID 11 (A): HA 3.921 3.921 4.065 -0.144 RESID 11 (A): C 178.816 178.816 179.394 -0.578 RESID 11 (A): CA 55.340 55.340 55.349 -0.009 RESID 11 (A): CB 17.668 17.668 18.244 -0.576 RESID 11 (A): H 8.327 8.327 7.849 0.478 RESID 12 (I): N 116.336 116.336 115.768 0.568 RESID 12 (I): HA 3.562 3.562 3.640 -0.078 RESID 12 (I): C 177.403 177.403 178.039 -0.636 RESID 12 (I): CA 65.303 65.303 64.892 0.411 RESID 12 (I): CB 37.357 37.357 37.683 -0.326 RESID 12 (I): H 8.275 8.275 8.110 0.165 RESID 13 (I): N 118.949 118.949 120.216 -1.267 RESID 13 (I): HA 3.548 3.548 3.748 -0.200 RESID 13 (I): C 177.352 177.352 178.275 -0.923 RESID 13 (I): CA 65.410 65.410 64.877 0.533 RESID 13 (I): CB 36.772 36.772 37.132 -0.360 RESID 13 (I): H 8.313 8.313 7.808 0.505 RESID 14 (G): N 106.566 106.566 109.227 -2.661 RESID 14 (G): C 174.576 174.576 176.125 -1.549 RESID 14 (G): CA 47.509 47.509 47.359 0.150 RESID 14 (G): H 8.656 8.656 7.925 0.731 RESID 15 (I): N 121.111 121.111 123.191 -2.080 RESID 15 (I): HA 3.626 3.626 3.887 -0.261 RESID 15 (I): C 177.226 177.226 177.597 -0.371 RESID 15 (I): CA 65.302 65.302 63.227 2.075 RESID 15 (I): CB 37.740 37.740 37.867 -0.127 RESID 15 (I): H 8.310 8.310 7.595 0.715 RESID 16 (L): N 117.956 117.956 120.039 -2.083 RESID 16 (L): HA 3.966 3.966 3.877 0.089 RESID 16 (L): C 178.665 178.665 179.177 -0.512 RESID 16 (L): CA 57.709 57.709 58.197 -0.488 RESID 16 (L): CB 41.500 41.500 41.036 0.464 RESID 16 (L): H 8.250 8.250 7.969 0.281 RESID 17 (A): N 119.727 119.727 121.105 -1.378 RESID 17 (A): HA 3.916 3.916 4.105 -0.189 RESID 17 (A): C 178.160 178.160 179.231 -1.071 RESID 17 (A): CA 55.059 55.059 54.897 0.162 RESID 17 (A): CB 17.853 17.853 18.086 -0.233 RESID 17 (A): H 8.640 8.640 8.107 0.533 RESID 18 (A): N 117.791 117.791 121.349 -3.558 RESID 18 (A): HA 4.040 4.040 4.128 -0.088 RESID 18 (A): C 178.841 178.841 179.171 -0.330 RESID 18 (A): CA 54.446 54.446 54.819 -0.373 RESID 18 (A): CB 18.169 18.169 18.603 -0.434 RESID 18 (A): H 7.983 7.983 7.824 0.159 RESID 19 (I): N 112.844 112.844 113.213 -0.369 RESID 19 (I): HA 3.988 3.988 4.101 -0.113 RESID 19 (I): C 176.696 176.696 177.266 -0.570 RESID 19 (I): CA 63.024 63.024 62.912 0.112 RESID 19 (I): CB 38.555 38.555 37.743 0.812 RESID 19 (I): H 7.701 7.701 7.820 -0.119 RESID 20 (A): N 120.774 120.774 123.667 -2.893 RESID 20 (A): HA 4.271 4.271 3.660 0.611 RESID 20 (A): CA 53.551 53.551 55.011 -1.460 RESID 20 (A): CB 19.883 19.883 18.276 1.607 RESID 20 (A): H 8.086 8.086 7.396 0.690 RESID 21 (I): N 117.619 117.619 118.243 -0.624 RESID 21 (I): HA 4.224 4.224 3.832 0.392 RESID 21 (I): CA 62.626 62.626 67.138 -4.512 RESID 21 (I): CB 36.834 36.834 35.702 1.132 RESID 21 (I): H 8.056 8.056 8.190 -0.134 RESID 22 (P): HA 4.384 4.384 4.216 0.168 RESID 22 (P): CA 65.209 65.209 65.964 -0.755 RESID 22 (P): CB 31.528 31.528 30.924 0.604 RESID 23 (Q): N 115.494 115.494 118.884 -3.390 RESID 23 (Q): HA 4.200 4.200 3.946 0.254 RESID 23 (Q): C 176.898 176.898 178.649 -1.751 RESID 23 (Q): CA 57.426 57.426 58.905 -1.479 RESID 23 (Q): CB 28.037 28.037 28.337 -0.300 RESID 23 (Q): H 8.123 8.123 7.669 0.454 RESID 24 (F): N 118.541 118.541 117.634 0.907 RESID 24 (F): HA 4.672 4.672 4.682 -0.010 RESID 24 (F): C 176.494 176.494 177.930 -1.436 RESID 24 (F): CA 58.317 58.317 58.786 -0.469 RESID 24 (F): CB 38.912 38.912 39.036 -0.124 RESID 24 (F): H 8.068 8.068 8.287 -0.219 RESID 25 (S): N 115.228 115.228 116.979 -1.751 RESID 25 (S): HA 4.278 4.278 4.151 0.127 RESID 25 (S): C 175.308 175.308 176.689 -1.381 RESID 25 (S): CA 60.288 60.288 61.981 -1.693 RESID 25 (S): CB 63.278 63.278 63.188 0.090 RESID 25 (S): H 8.081 8.081 8.612 -0.531 RESID 26 (A): N 123.792 123.792 122.902 0.890 RESID 26 (A): HA 4.196 4.196 4.161 0.035 RESID 26 (A): C 178.387 178.387 179.314 -0.927 RESID 26 (A): CA 53.649 53.649 54.712 -1.063 RESID 26 (A): CB 18.468 18.468 18.129 0.339 RESID 26 (A): H 8.151 8.151 8.042 0.109 RESID 27 (Y): N 116.956 116.956 120.442 -3.486 RESID 27 (Y): HA 4.380 4.380 4.224 0.156 RESID 27 (Y): C 176.090 176.090 177.858 -1.768 RESID 27 (Y): CA 58.961 58.961 61.716 -2.755 RESID 27 (Y): CB 38.370 38.370 38.769 -0.399 RESID 27 (Y): H 7.830 7.830 7.684 0.146 RESID 28 (R): N 119.962 119.962 117.620 2.342 RESID 28 (R): HA 4.134 4.134 4.050 0.084 RESID 28 (R): C 176.595 176.595 178.908 -2.313 RESID 28 (R): CA 57.237 57.237 58.214 -0.977 RESID 28 (R): CB 30.472 30.472 29.459 1.014 RESID 28 (R): H 7.814 7.814 8.060 -0.246 RESID 29 (V): N 118.483 118.483 120.456 -1.973 RESID 29 (V): HA 3.966 3.966 3.738 0.228 RESID 29 (V): C 176.545 176.545 177.338 -0.793 RESID 29 (V): CA 63.457 63.457 66.863 -3.406 RESID 29 (V): CB 32.216 32.216 31.400 0.816 RESID 29 (V): H 7.819 7.819 7.858 -0.039 RESID 30 (K): N 122.256 122.256 120.558 1.698 RESID 30 (K): HA 4.199 4.199 3.884 0.315 RESID 30 (K): CA 57.014 57.014 59.906 -2.892 RESID 30 (K): CB 32.637 32.637 32.154 0.483 RESID 30 (K): H 7.962 7.962 8.101 -0.139 RESID 31 (A): N 122.625 122.625 121.234 1.391 RESID 31 (A): HA 4.208 4.208 4.004 0.204 RESID 31 (A): C 177.680 177.680 179.375 -1.695 RESID 31 (A): CA 52.849 52.849 54.634 -1.785 RESID 31 (A): CB 19.030 19.030 17.875 1.155 RESID 31 (A): H 8.053 8.053 7.841 0.212 RESID 32 (Y): N 118.444 118.444 119.775 -1.331 RESID 32 (Y): HA 4.448 4.448 4.085 0.363 RESID 32 (Y): C 175.686 175.686 177.966 -2.280 RESID 32 (Y): CA 58.576 58.576 62.181 -3.604 RESID 32 (Y): CB 38.471 38.471 38.685 -0.214 RESID 32 (Y): H 8.016 8.016 8.113 -0.097 RESID 33 (N): N 119.421 119.421 117.519 1.902 RESID 33 (N): HA 4.653 4.653 4.465 0.188 RESID 33 (N): C 175.510 175.510 177.916 -2.406 RESID 33 (N): CA 53.558 53.558 56.142 -2.584 RESID 33 (N): CB 38.791 38.791 37.874 0.917 RESID 33 (N): H 8.174 8.174 8.183 -0.009 RESID 34 (S): N 116.151 116.151 117.890 -1.739 RESID 34 (S): HA 4.359 4.359 4.119 0.240 RESID 34 (S): C 174.727 174.727 176.009 -1.282 RESID 34 (S): CA 59.127 59.127 62.312 -3.185 RESID 34 (S): CB 63.582 63.582 63.135 0.447 RESID 34 (S): H 8.143 8.143 8.230 -0.087 RESID 35 (A): N 125.119 125.119 123.117 2.002 RESID 35 (A): HA 4.337 4.337 4.050 0.287 RESID 35 (A): C 177.807 177.807 179.187 -1.380 RESID 35 (A): CA 53.051 53.051 54.782 -1.731 RESID 35 (A): CB 18.962 18.962 18.068 0.894 RESID 35 (A): H 8.204 8.204 8.045 0.159 RESID 36 (A): N 121.508 121.508 120.915 0.593 RESID 36 (A): HA 4.290 4.290 3.863 0.427 RESID 36 (A): C 178.059 178.059 179.708 -1.649 RESID 36 (A): CA 52.950 52.950 54.954 -2.004 RESID 36 (A): CB 19.030 19.030 17.977 1.053 RESID 36 (A): H 8.134 8.134 7.835 0.299 RESID 37 (S): N 113.501 113.501 114.795 -1.294 RESID 37 (S): HA 4.365 4.365 4.109 0.256 RESID 37 (S): C 175.384 175.384 177.005 -1.621 RESID 37 (S): CA 59.127 59.127 61.693 -2.566 RESID 37 (S): CB 63.379 63.379 62.652 0.727 RESID 37 (S): H 8.071 8.071 8.168 -0.096 RESID 38 (S): N 117.437 117.437 117.350 0.087 RESID 38 (S): HA 4.371 4.371 4.251 0.120 RESID 38 (S): C 174.828 174.828 176.277 -1.449 RESID 38 (S): CA 59.485 59.485 61.917 -2.432 RESID 38 (S): CB 63.379 63.379 63.094 0.285 RESID 38 (S): H 8.170 8.170 7.977 0.193 RESID 39 (D): N 121.556 121.556 122.840 -1.284 RESID 39 (D): HA 4.596 4.596 4.390 0.206 RESID 39 (D): C 177.226 177.226 178.032 -0.806 RESID 39 (D): CA 55.191 55.191 57.193 -2.002 RESID 39 (D): CB 40.395 40.395 40.785 -0.390 RESID 39 (D): H 8.216 8.216 8.028 0.188 RESID 40 (L): N 121.423 121.423 117.200 4.223 RESID 40 (L): HA 4.182 4.182 4.277 -0.095 RESID 40 (L): C 178.109 178.109 178.993 -0.884 RESID 40 (L): CA 56.702 56.702 57.766 -1.064 RESID 40 (L): CB 41.508 41.508 41.352 0.156 RESID 40 (L): H 8.265 8.265 7.772 0.493 RESID 41 (R): N 119.425 119.425 119.659 -0.234 RESID 41 (R): HA 4.060 4.060 4.054 0.006 RESID 41 (R): C 178.160 178.160 178.319 -0.159 RESID 41 (R): CA 58.926 58.926 59.040 -0.114 RESID 41 (R): CB 29.763 29.763 30.252 -0.488 RESID 41 (R): H 8.109 8.109 7.743 0.366 RESID 42 (N): N 117.770 117.770 118.998 -1.228 RESID 42 (N): HA 4.623 4.623 4.524 0.099 RESID 42 (N): C 177.049 177.049 177.843 -0.794 RESID 42 (N): CA 54.671 54.671 56.380 -1.709 RESID 42 (N): CB 37.965 37.965 38.741 -0.776 RESID 42 (N): H 8.239 8.239 8.096 0.143 RESID 43 (L): N 122.159 122.159 119.454 2.705 RESID 43 (L): HA 4.158 4.158 4.088 0.070 RESID 43 (L): C 177.504 177.504 178.742 -1.238 RESID 43 (L): CA 57.507 57.507 57.354 0.153 RESID 43 (L): CB 41.739 41.739 41.732 0.007 RESID 43 (L): H 8.048 8.048 8.006 0.042 RESID 44 (K): N 119.015 119.015 119.480 -0.465 RESID 44 (K): HA 3.896 3.896 4.021 -0.125 RESID 44 (K): C 178.059 178.059 178.575 -0.516 RESID 44 (K): CA 60.139 60.139 59.413 0.726 RESID 44 (K): CB 32.396 32.396 32.372 0.024 RESID 44 (K): H 8.212 8.212 7.528 0.684 RESID 45 (T): N 113.770 113.770 115.295 -1.525 RESID 45 (T): HA 4.032 4.032 4.132 -0.100 RESID 45 (T): C 176.469 176.469 176.352 0.117 RESID 45 (T): CA 65.303 65.303 65.356 -0.053 RESID 45 (T): CB 68.645 68.645 68.718 -0.073 RESID 45 (T): H 8.080 8.080 8.048 0.032 RESID 46 (A): N 124.926 124.926 124.230 0.696 RESID 46 (A): HA 4.173 4.173 4.132 0.041 RESID 46 (A): C 179.977 179.977 179.368 0.609 RESID 46 (A): CA 54.880 54.880 55.368 -0.488 RESID 46 (A): CB 18.228 18.228 17.891 0.337 RESID 46 (A): H 8.048 8.048 8.077 -0.029 RESID 47 (L): N 118.030 118.030 118.830 -0.800 RESID 47 (L): HA 4.088 4.088 4.097 -0.009 RESID 47 (L): C 177.832 177.832 178.899 -1.067 RESID 47 (L): CA 57.388 57.388 57.565 -0.177 RESID 47 (L): CB 41.812 41.812 41.261 0.551 RESID 47 (L): H 8.257 8.257 7.590 0.667 RESID 48 (E): N 117.324 117.324 118.915 -1.591 RESID 48 (E): HA 4.053 4.053 4.129 -0.076 RESID 48 (E): C 178.690 178.690 178.495 0.195 RESID 48 (E): CA 58.823 58.823 59.018 -0.195 RESID 48 (E): CB 28.649 28.649 29.320 -0.671 RESID 48 (E): H 8.282 8.282 8.133 0.149 RESID 49 (S): N 114.057 114.057 114.602 -0.545 RESID 49 (S): HA 4.330 4.330 4.370 -0.040 RESID 49 (S): C 175.283 175.283 175.909 -0.626 RESID 49 (S): CA 60.589 60.589 60.988 -0.399 RESID 49 (S): CB 63.076 63.076 63.367 -0.291 RESID 49 (S): H 8.059 8.059 8.071 -0.012 RESID 50 (A): N 123.125 123.125 124.594 -1.469 RESID 50 (A): HA 4.150 4.150 4.126 0.024 RESID 50 (A): C 178.034 178.034 178.830 -0.796 RESID 50 (A): CA 53.760 53.760 55.102 -1.342 RESID 50 (A): CB 18.524 18.524 18.730 -0.206 RESID 50 (A): H 7.776 7.776 8.084 -0.308 RESID 51 (F): N 114.586 114.586 117.161 -2.575 RESID 51 (F): HA 4.590 4.590 4.409 0.181 RESID 51 (F): C 175.560 175.560 175.776 -0.216 RESID 51 (F): CA 57.941 57.941 59.450 -1.509 RESID 51 (F): CB 39.306 39.306 40.397 -1.091 RESID 51 (F): H 7.782 7.782 7.935 -0.153 RESID 52 (A): N 122.550 122.550 119.571 2.979 RESID 52 (A): HA 4.333 4.333 4.227 0.106 RESID 52 (A): C 177.529 177.529 177.017 0.512 RESID 52 (A): CA 52.950 52.950 52.870 0.080 RESID 52 (A): CB 19.334 19.334 19.143 0.191 RESID 52 (A): H 7.731 7.731 7.773 -0.042 RESID 53 (D): N 118.118 118.118 118.939 -0.821 RESID 53 (D): HA 4.664 4.664 4.671 -0.007 RESID 53 (D): C 175.686 175.686 175.543 0.143 RESID 53 (D): CA 53.861 53.861 54.542 -0.681 RESID 53 (D): CB 40.118 40.118 43.575 -3.457 RESID 53 (D): H 8.230 8.230 7.909 0.321 RESID 54 (D): N 119.502 119.502 117.716 1.786 RESID 54 (D): HA 4.664 4.664 4.744 -0.080 RESID 54 (D): CA 53.861 53.861 54.876 -1.015 RESID 54 (D): CB 39.888 39.888 42.220 -2.332 RESID 54 (D): H 8.217 8.217 7.865 0.352 RESID 55 (Q): N 119.498 119.498 124.238 -4.740 RESID 55 (Q): HA 4.323 4.323 4.630 -0.307 RESID 55 (Q): C 175.712 175.712 175.908 -0.196 RESID 55 (Q): CA 55.812 55.812 55.363 0.449 RESID 55 (Q): CB 29.358 29.358 28.578 0.780 RESID 55 (Q): H 8.160 8.160 8.510 -0.350 RESID 56 (T): N 114.937 114.937 111.761 3.176 RESID 56 (T): HA 4.217 4.217 3.990 0.227 RESID 56 (T): C 173.642 173.642 174.786 -1.144 RESID 56 (T): CA 61.962 61.962 63.813 -1.851 RESID 56 (T): CB 69.556 69.556 68.402 1.154 RESID 56 (T): H 7.999 7.999 7.905 0.094 RESID 57 (Y): N 122.914 122.914 122.431 0.483 RESID 57 (Y): HA 4.837 4.837 4.789 0.048 RESID 57 (Y): CA 55.439 55.439 54.674 0.765 RESID 57 (Y): CB 38.268 38.268 38.213 0.055 RESID 57 (Y): H 8.113 8.113 7.747 0.366 RESID 58 (P): HA 4.824 4.824 4.644 0.180 RESID 58 (P): CA 62.976 62.976 61.543 1.433 RESID 58 (P): CB 30.788 30.788 31.354 -0.566 RESID 59 (P): HA 4.482 4.482 4.604 -0.122 RESID 59 (P): C 176.873 176.873 176.965 -0.092 RESID 59 (P): CA 62.911 62.911 62.694 0.217 RESID 59 (P): CB 31.991 31.991 32.243 -0.252 RESID 60 (E): N 120.610 120.610 117.917 2.693 RESID 60 (E): HA 4.373 4.373 4.263 0.110 RESID 60 (E): C 175.459 175.459 176.557 -1.098 RESID 60 (E): CA 55.988 55.988 57.167 -1.179 RESID 60 (E): CB 29.662 29.662 28.902 0.760 RESID 60 (E): H 8.410 8.410 8.469 -0.059 N HA C CA CB H RESID 3 (L): -5.020 -0.057 0.376 0.594 -0.958 0.086 RESID 4 (I): -1.456 -0.032 -1.526 -0.136 0.988 -0.003 RESID 5 (E): -1.021 -0.285 -2.024 -0.016 -0.036 -0.425 RESID 6 (L): -2.256 -0.135 -1.484 0.511 0.003 0.411 RESID 7 (L): -3.246 -0.080 -1.127 -0.308 0.167 0.184 RESID 8 (I): -0.989 -0.041 -0.910 -0.600 -0.719 0.037 RESID 9 (V): -1.227 -0.088 -0.657 0.432 -0.351 0.240 RESID 10 (V): -0.925 -0.154 -0.822 0.895 -0.386 0.317 RESID 11 (A): -1.999 -0.144 -0.578 -0.009 -0.576 0.478 RESID 12 (I): 0.568 -0.078 -0.636 0.411 -0.326 0.165 RESID 13 (I): -1.267 -0.200 -0.923 0.533 -0.360 0.505 RESID 14 (G): -2.661 ----- -1.549 0.150 ----- 0.731 RESID 15 (I): -2.080 -0.261 -0.371 2.075 -0.127 0.715 RESID 16 (L): -2.083 0.089 -0.512 -0.488 0.464 0.281 RESID 17 (A): -1.378 -0.189 -1.071 0.162 -0.233 0.533 RESID 18 (A): -3.558 -0.088 -0.330 -0.373 -0.434 0.159 RESID 19 (I): -0.369 -0.113 -0.570 0.112 0.812 -0.119 RESID 20 (A): -2.893 0.611 ----- -1.460 1.607 0.690 RESID 21 (I): -0.624 0.392 ----- -4.512 1.132 -0.134 RESID 22 (P): ----- 0.168 ----- -0.755 0.604 ----- RESID 23 (Q): -3.390 0.254 -1.751 -1.479 -0.300 0.454 RESID 24 (F): 0.907 -0.010 -1.436 -0.469 -0.124 -0.219 RESID 25 (S): -1.751 0.127 -1.381 -1.693 0.090 -0.531 RESID 26 (A): 0.890 0.035 -0.927 -1.063 0.339 0.109 RESID 27 (Y): -3.486 0.156 -1.768 -2.755 -0.399 0.146 RESID 28 (R): 2.342 0.084 -2.313 -0.977 1.014 -0.246 RESID 29 (V): -1.973 0.228 -0.793 -3.406 0.816 -0.039 RESID 30 (K): 1.698 0.315 ----- -2.892 0.483 -0.139 RESID 31 (A): 1.391 0.204 -1.695 -1.785 1.155 0.212 RESID 32 (Y): -1.331 0.363 -2.280 -3.604 -0.214 -0.097 RESID 33 (N): 1.902 0.188 -2.406 -2.584 0.917 -0.009 RESID 34 (S): -1.739 0.240 -1.282 -3.185 0.447 -0.087 RESID 35 (A): 2.002 0.287 -1.380 -1.731 0.894 0.159 RESID 36 (A): 0.593 0.427 -1.649 -2.004 1.053 0.299 RESID 37 (S): -1.294 0.256 -1.621 -2.566 0.727 -0.096 RESID 38 (S): 0.087 0.120 -1.449 -2.432 0.285 0.193 RESID 39 (D): -1.284 0.206 -0.806 -2.002 -0.390 0.188 RESID 40 (L): 4.223 -0.095 -0.884 -1.064 0.156 0.493 RESID 41 (R): -0.234 0.006 -0.159 -0.114 -0.488 0.366 RESID 42 (N): -1.228 0.099 -0.794 -1.709 -0.776 0.143 RESID 43 (L): 2.705 0.070 -1.238 0.153 0.007 0.042 RESID 44 (K): -0.465 -0.125 -0.516 0.726 0.024 0.684 RESID 45 (T): -1.525 -0.100 0.117 -0.053 -0.073 0.032 RESID 46 (A): 0.696 0.041 0.609 -0.488 0.337 -0.029 RESID 47 (L): -0.800 -0.009 -1.067 -0.177 0.551 0.667 RESID 48 (E): -1.591 -0.076 0.195 -0.195 -0.671 0.149 RESID 49 (S): -0.545 -0.040 -0.626 -0.399 -0.291 -0.012 RESID 50 (A): -1.469 0.024 -0.796 -1.342 -0.206 -0.308 RESID 51 (F): -2.575 0.181 -0.216 -1.509 -1.091 -0.153 RESID 52 (A): 2.979 0.106 0.512 0.080 0.191 -0.042 RESID 53 (D): -0.821 -0.007 0.143 -0.681 -3.457 0.321 RESID 54 (D): 1.786 -0.080 ----- -1.015 -2.332 0.352 RESID 55 (Q): -4.740 -0.307 -0.196 0.449 0.780 -0.350 RESID 56 (T): 3.176 0.227 -1.144 -1.851 1.154 0.094 RESID 57 (Y): 0.483 0.048 ----- 0.765 0.055 0.366 RESID 58 (P): ----- 0.180 ----- 1.433 -0.566 ----- RESID 59 (P): ----- -0.122 -0.092 0.217 -0.252 ----- RESID 60 (E): 2.693 0.110 -1.098 -1.179 0.760 -0.059 DATA CS_STAT_INFO N RMS: 2.226 ppm Count: 56 Average Difference: 0.746 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 60 Average Difference: -0.048 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 1.156 ppm Count: 52 Average Difference: 0.912 +/- 0.716 ppm DATA CS_STAT_INFO CA RMS: 1.559 ppm Count: 59 Average Difference: 0.834 +/- 1.329 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 58 Average Difference: -0.053 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.325 ppm Count: 56 Average Difference: -0.137 +/- 0.298 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 120.111 -7.571 RESID 2 (T): HA 4.713 4.713 4.486 0.227 RESID 2 (T): C 174.853 174.853 175.817 -0.964 RESID 2 (T): CA 59.734 59.734 61.466 -1.732 RESID 2 (T): CB 71.378 71.378 69.810 1.568 RESID 2 (T): H 8.189 8.189 7.312 0.877 RESID 3 (L): N 121.600 121.600 124.007 -2.407 RESID 3 (L): HA 4.101 4.101 4.071 0.030 RESID 3 (L): C 178.488 178.488 178.031 0.457 RESID 3 (L): CA 58.153 58.153 57.531 0.622 RESID 3 (L): CB 41.443 41.443 41.653 -0.210 RESID 3 (L): H 8.997 8.997 8.761 0.236 RESID 4 (I): N 116.394 116.394 118.802 -2.408 RESID 4 (I): HA 3.798 3.798 4.036 -0.238 RESID 4 (I): C 176.847 176.847 178.139 -1.292 RESID 4 (I): CA 63.784 63.784 63.588 0.196 RESID 4 (I): CB 37.077 37.077 36.108 0.968 RESID 4 (I): H 8.173 8.173 7.856 0.317 RESID 5 (E): N 118.842 118.842 119.808 -0.966 RESID 5 (E): HA 3.773 3.773 4.049 -0.276 RESID 5 (E): C 177.554 177.554 179.330 -1.776 RESID 5 (E): CA 59.598 59.598 59.540 0.058 RESID 5 (E): CB 28.852 28.852 28.769 0.083 RESID 5 (E): H 7.394 7.394 8.464 -1.070 RESID 6 (L): N 117.867 117.867 118.035 -0.168 RESID 6 (L): HA 3.916 3.916 4.181 -0.265 RESID 6 (L): C 177.832 177.832 178.499 -0.667 RESID 6 (L): CA 58.013 58.013 58.179 -0.166 RESID 6 (L): CB 41.610 41.610 41.102 0.508 RESID 6 (L): H 7.885 7.885 7.800 0.085 RESID 7 (L): N 117.636 117.636 120.381 -2.745 RESID 7 (L): HA 3.890 3.890 3.924 -0.034 RESID 7 (L): C 178.135 178.135 179.342 -1.207 RESID 7 (L): CA 57.912 57.912 57.761 0.151 RESID 7 (L): CB 41.467 41.467 41.483 -0.016 RESID 7 (L): H 8.328 8.328 7.266 1.062 RESID 8 (I): N 117.838 117.838 119.353 -1.515 RESID 8 (I): HA 3.569 3.569 3.631 -0.062 RESID 8 (I): C 177.150 177.150 177.808 -0.658 RESID 8 (I): CA 65.202 65.202 65.523 -0.321 RESID 8 (I): CB 37.215 37.215 37.736 -0.520 RESID 8 (I): H 8.054 8.054 7.554 0.500 RESID 9 (V): N 118.866 118.866 120.098 -1.232 RESID 9 (V): HA 3.482 3.482 3.554 -0.072 RESID 9 (V): C 177.352 177.352 177.806 -0.454 RESID 9 (V): CA 67.632 67.632 67.236 0.396 RESID 9 (V): CB 31.282 31.282 31.586 -0.304 RESID 9 (V): H 8.026 8.026 7.996 0.030 RESID 10 (V): N 118.095 118.095 118.439 -0.344 RESID 10 (V): HA 3.443 3.443 3.626 -0.183 RESID 10 (V): C 176.948 176.948 176.701 0.247 RESID 10 (V): CA 67.134 67.134 65.032 2.102 RESID 10 (V): CB 30.978 30.978 31.665 -0.686 RESID 10 (V): H 8.399 8.399 8.041 0.358 RESID 11 (A): N 121.128 121.128 122.221 -1.093 RESID 11 (A): HA 3.921 3.921 4.034 -0.113 RESID 11 (A): C 178.816 178.816 179.597 -0.781 RESID 11 (A): CA 55.340 55.340 55.277 0.063 RESID 11 (A): CB 17.668 17.668 18.273 -0.606 RESID 11 (A): H 8.327 8.327 7.531 0.796 RESID 12 (I): N 116.336 116.336 115.826 0.510 RESID 12 (I): HA 3.562 3.562 3.679 -0.117 RESID 12 (I): C 177.403 177.403 178.040 -0.637 RESID 12 (I): CA 65.303 65.303 64.880 0.423 RESID 12 (I): CB 37.357 37.357 37.772 -0.415 RESID 12 (I): H 8.275 8.275 7.841 0.434 RESID 13 (I): N 118.949 118.949 119.831 -0.882 RESID 13 (I): HA 3.548 3.548 3.783 -0.235 RESID 13 (I): C 177.352 177.352 178.198 -0.846 RESID 13 (I): CA 65.410 65.410 64.737 0.673 RESID 13 (I): CB 36.772 36.772 37.064 -0.292 RESID 13 (I): H 8.313 8.313 8.211 0.102 RESID 14 (G): N 106.566 106.566 109.156 -2.590 RESID 14 (G): C 174.576 174.576 175.939 -1.363 RESID 14 (G): CA 47.509 47.509 47.274 0.235 RESID 14 (G): H 8.656 8.656 7.707 0.949 RESID 15 (I): N 121.111 121.111 123.001 -1.890 RESID 15 (I): HA 3.626 3.626 3.722 -0.096 RESID 15 (I): C 177.226 177.226 177.668 -0.442 RESID 15 (I): CA 65.302 65.302 64.899 0.403 RESID 15 (I): CB 37.740 37.740 37.949 -0.209 RESID 15 (I): H 8.310 8.310 7.611 0.700 RESID 16 (L): N 117.956 117.956 119.717 -1.761 RESID 16 (L): HA 3.966 3.966 3.878 0.088 RESID 16 (L): C 178.665 178.665 179.165 -0.500 RESID 16 (L): CA 57.709 57.709 57.877 -0.168 RESID 16 (L): CB 41.500 41.500 41.066 0.433 RESID 16 (L): H 8.250 8.250 7.825 0.424 RESID 17 (A): N 119.727 119.727 121.241 -1.514 RESID 17 (A): HA 3.916 3.916 4.025 -0.109 RESID 17 (A): C 178.160 178.160 179.241 -1.081 RESID 17 (A): CA 55.059 55.059 54.942 0.117 RESID 17 (A): CB 17.853 17.853 17.993 -0.140 RESID 17 (A): H 8.640 8.640 8.253 0.387 RESID 18 (A): N 117.791 117.791 121.390 -3.599 RESID 18 (A): HA 4.040 4.040 4.054 -0.014 RESID 18 (A): C 178.841 178.841 179.267 -0.426 RESID 18 (A): CA 54.446 54.446 54.929 -0.483 RESID 18 (A): CB 18.169 18.169 18.658 -0.489 RESID 18 (A): H 7.983 7.983 7.835 0.148 RESID 19 (I): N 112.844 112.844 114.553 -1.709 RESID 19 (I): HA 3.988 3.988 4.173 -0.185 RESID 19 (I): C 176.696 176.696 177.571 -0.875 RESID 19 (I): CA 63.024 63.024 62.725 0.299 RESID 19 (I): CB 38.555 38.555 37.688 0.867 RESID 19 (I): H 7.701 7.701 7.772 -0.071 RESID 20 (A): N 120.774 120.774 124.017 -3.243 RESID 20 (A): HA 4.271 4.271 4.037 0.234 RESID 20 (A): CA 53.551 53.551 55.166 -1.615 RESID 20 (A): CB 19.883 19.883 18.151 1.732 RESID 20 (A): H 8.086 8.086 7.556 0.530 RESID 21 (I): N 117.619 117.619 118.573 -0.954 RESID 21 (I): HA 4.224 4.224 3.886 0.338 RESID 21 (I): CA 62.626 62.626 66.268 -3.642 RESID 21 (I): CB 36.834 36.834 35.469 1.365 RESID 21 (I): H 8.056 8.056 8.056 0.000 RESID 22 (P): HA 4.384 4.384 4.237 0.147 RESID 22 (P): CA 65.209 65.209 66.068 -0.859 RESID 22 (P): CB 31.528 31.528 31.078 0.450 RESID 23 (Q): N 115.494 115.494 118.517 -3.023 RESID 23 (Q): HA 4.200 4.200 4.097 0.103 RESID 23 (Q): C 176.898 176.898 178.666 -1.768 RESID 23 (Q): CA 57.426 57.426 58.947 -1.521 RESID 23 (Q): CB 28.037 28.037 28.669 -0.632 RESID 23 (Q): H 8.123 8.123 7.856 0.267 RESID 24 (F): N 118.541 118.541 120.243 -1.702 RESID 24 (F): HA 4.672 4.672 4.490 0.182 RESID 24 (F): C 176.494 176.494 177.186 -0.692 RESID 24 (F): CA 58.317 58.317 60.320 -2.003 RESID 24 (F): CB 38.912 38.912 39.755 -0.843 RESID 24 (F): H 8.068 8.068 8.597 -0.529 RESID 25 (S): N 115.228 115.228 115.525 -0.297 RESID 25 (S): HA 4.278 4.278 4.123 0.155 RESID 25 (S): C 175.308 175.308 177.063 -1.755 RESID 25 (S): CA 60.288 60.288 61.685 -1.397 RESID 25 (S): CB 63.278 63.278 63.065 0.214 RESID 25 (S): H 8.081 8.081 8.352 -0.271 RESID 26 (A): N 123.792 123.792 124.294 -0.502 RESID 26 (A): HA 4.196 4.196 4.257 -0.061 RESID 26 (A): C 178.387 178.387 178.718 -0.331 RESID 26 (A): CA 53.649 53.649 54.486 -0.837 RESID 26 (A): CB 18.468 18.468 18.322 0.146 RESID 26 (A): H 8.151 8.151 8.094 0.057 RESID 27 (Y): N 116.956 116.956 120.733 -3.777 RESID 27 (Y): HA 4.380 4.380 4.146 0.234 RESID 27 (Y): C 176.090 176.090 177.395 -1.305 RESID 27 (Y): CA 58.961 58.961 61.678 -2.716 RESID 27 (Y): CB 38.370 38.370 38.731 -0.361 RESID 27 (Y): H 7.830 7.830 7.709 0.121 RESID 28 (R): N 119.962 119.962 118.344 1.618 RESID 28 (R): HA 4.134 4.134 3.930 0.204 RESID 28 (R): C 176.595 176.595 178.470 -1.875 RESID 28 (R): CA 57.237 57.237 59.339 -2.102 RESID 28 (R): CB 30.472 30.472 29.492 0.980 RESID 28 (R): H 7.814 7.814 8.006 -0.192 RESID 29 (V): N 118.483 118.483 120.195 -1.712 RESID 29 (V): HA 3.966 3.966 3.968 -0.002 RESID 29 (V): C 176.545 176.545 177.388 -0.843 RESID 29 (V): CA 63.457 63.457 65.033 -1.576 RESID 29 (V): CB 32.216 32.216 31.272 0.944 RESID 29 (V): H 7.819 7.819 7.651 0.168 RESID 30 (K): N 122.256 122.256 121.465 0.791 RESID 30 (K): HA 4.199 4.199 3.957 0.242 RESID 30 (K): CA 57.014 57.014 59.950 -2.936 RESID 30 (K): CB 32.637 32.637 32.228 0.409 RESID 30 (K): H 7.962 7.962 8.165 -0.203 RESID 31 (A): N 122.625 122.625 121.100 1.525 RESID 31 (A): HA 4.208 4.208 3.980 0.228 RESID 31 (A): C 177.680 177.680 179.688 -2.008 RESID 31 (A): CA 52.849 52.849 54.524 -1.675 RESID 31 (A): CB 19.030 19.030 17.828 1.202 RESID 31 (A): H 8.053 8.053 7.696 0.357 RESID 32 (Y): N 118.444 118.444 120.110 -1.666 RESID 32 (Y): HA 4.448 4.448 4.033 0.415 RESID 32 (Y): C 175.686 175.686 177.654 -1.968 RESID 32 (Y): CA 58.576 58.576 61.769 -3.193 RESID 32 (Y): CB 38.471 38.471 38.517 -0.046 RESID 32 (Y): H 8.016 8.016 7.841 0.175 RESID 33 (N): N 119.421 119.421 116.330 3.091 RESID 33 (N): HA 4.653 4.653 4.198 0.455 RESID 33 (N): C 175.510 175.510 177.964 -2.454 RESID 33 (N): CA 53.558 53.558 56.032 -2.474 RESID 33 (N): CB 38.791 38.791 37.758 1.033 RESID 33 (N): H 8.174 8.174 8.286 -0.112 RESID 34 (S): N 116.151 116.151 116.242 -0.091 RESID 34 (S): HA 4.359 4.359 4.207 0.152 RESID 34 (S): C 174.727 174.727 176.020 -1.293 RESID 34 (S): CA 59.127 59.127 61.715 -2.588 RESID 34 (S): CB 63.582 63.582 63.017 0.565 RESID 34 (S): H 8.143 8.143 8.099 0.044 RESID 35 (A): N 125.119 125.119 124.083 1.036 RESID 35 (A): HA 4.337 4.337 4.168 0.169 RESID 35 (A): C 177.807 177.807 179.420 -1.613 RESID 35 (A): CA 53.051 53.051 54.672 -1.621 RESID 35 (A): CB 18.962 18.962 18.247 0.715 RESID 35 (A): H 8.204 8.204 7.427 0.777 RESID 36 (A): N 121.508 121.508 121.620 -0.112 RESID 36 (A): HA 4.290 4.290 3.890 0.400 RESID 36 (A): C 178.059 178.059 179.629 -1.570 RESID 36 (A): CA 52.950 52.950 54.733 -1.783 RESID 36 (A): CB 19.030 19.030 18.059 0.971 RESID 36 (A): H 8.134 8.134 8.041 0.093 RESID 37 (S): N 113.501 113.501 113.866 -0.365 RESID 37 (S): HA 4.365 4.365 4.048 0.317 RESID 37 (S): C 175.384 175.384 176.995 -1.611 RESID 37 (S): CA 59.127 59.127 62.382 -3.255 RESID 37 (S): CB 63.379 63.379 63.074 0.305 RESID 37 (S): H 8.071 8.071 8.086 -0.015 RESID 38 (S): N 117.437 117.437 116.229 1.208 RESID 38 (S): HA 4.371 4.371 4.306 0.065 RESID 38 (S): C 174.828 174.828 176.552 -1.724 RESID 38 (S): CA 59.485 59.485 61.188 -1.704 RESID 38 (S): CB 63.379 63.379 63.223 0.156 RESID 38 (S): H 8.170 8.170 7.906 0.264 RESID 39 (D): N 121.556 121.556 124.830 -3.274 RESID 39 (D): HA 4.596 4.596 4.446 0.150 RESID 39 (D): C 177.226 177.226 178.300 -1.074 RESID 39 (D): CA 55.191 55.191 57.212 -2.021 RESID 39 (D): CB 40.395 40.395 40.457 -0.062 RESID 39 (D): H 8.216 8.216 8.321 -0.105 RESID 40 (L): N 121.423 121.423 119.363 2.060 RESID 40 (L): HA 4.182 4.182 4.002 0.180 RESID 40 (L): C 178.109 178.109 179.314 -1.205 RESID 40 (L): CA 56.702 56.702 57.483 -0.781 RESID 40 (L): CB 41.508 41.508 41.726 -0.218 RESID 40 (L): H 8.265 8.265 8.146 0.119 RESID 41 (R): N 119.425 119.425 119.461 -0.036 RESID 41 (R): HA 4.060 4.060 4.006 0.054 RESID 41 (R): C 178.160 178.160 178.309 -0.149 RESID 41 (R): CA 58.926 58.926 59.480 -0.554 RESID 41 (R): CB 29.763 29.763 30.061 -0.298 RESID 41 (R): H 8.109 8.109 8.097 0.012 RESID 42 (N): N 117.770 117.770 118.555 -0.785 RESID 42 (N): HA 4.623 4.623 4.553 0.070 RESID 42 (N): C 177.049 177.049 178.046 -0.997 RESID 42 (N): CA 54.671 54.671 55.763 -1.092 RESID 42 (N): CB 37.965 37.965 38.301 -0.336 RESID 42 (N): H 8.239 8.239 7.840 0.399 RESID 43 (L): N 122.159 122.159 119.581 2.578 RESID 43 (L): HA 4.158 4.158 4.129 0.029 RESID 43 (L): C 177.504 177.504 178.606 -1.102 RESID 43 (L): CA 57.507 57.507 57.408 0.099 RESID 43 (L): CB 41.739 41.739 41.752 -0.013 RESID 43 (L): H 8.048 8.048 8.599 -0.551 RESID 44 (K): N 119.015 119.015 119.720 -0.705 RESID 44 (K): HA 3.896 3.896 4.057 -0.161 RESID 44 (K): C 178.059 178.059 178.779 -0.720 RESID 44 (K): CA 60.139 60.139 59.392 0.747 RESID 44 (K): CB 32.396 32.396 32.356 0.040 RESID 44 (K): H 8.212 8.212 7.603 0.609 RESID 45 (T): N 113.770 113.770 114.898 -1.128 RESID 45 (T): HA 4.032 4.032 4.147 -0.115 RESID 45 (T): C 176.469 176.469 176.317 0.152 RESID 45 (T): CA 65.303 65.303 65.395 -0.092 RESID 45 (T): CB 68.645 68.645 68.674 -0.029 RESID 45 (T): H 8.080 8.080 7.997 0.083 RESID 46 (A): N 124.926 124.926 124.410 0.516 RESID 46 (A): HA 4.173 4.173 4.143 0.030 RESID 46 (A): C 179.977 179.977 179.309 0.668 RESID 46 (A): CA 54.880 54.880 55.086 -0.206 RESID 46 (A): CB 18.228 18.228 17.988 0.241 RESID 46 (A): H 8.048 8.048 7.627 0.421 RESID 47 (L): N 118.030 118.030 119.239 -1.209 RESID 47 (L): HA 4.088 4.088 4.059 0.029 RESID 47 (L): C 177.832 177.832 179.001 -1.169 RESID 47 (L): CA 57.388 57.388 57.685 -0.297 RESID 47 (L): CB 41.812 41.812 41.752 0.061 RESID 47 (L): H 8.257 8.257 7.683 0.574 RESID 48 (E): N 117.324 117.324 118.714 -1.390 RESID 48 (E): HA 4.053 4.053 4.066 -0.013 RESID 48 (E): C 178.690 178.690 179.206 -0.516 RESID 48 (E): CA 58.823 58.823 59.356 -0.533 RESID 48 (E): CB 28.649 28.649 28.902 -0.253 RESID 48 (E): H 8.282 8.282 8.438 -0.156 RESID 49 (S): N 114.057 114.057 115.771 -1.714 RESID 49 (S): HA 4.330 4.330 4.089 0.241 RESID 49 (S): C 175.283 175.283 176.492 -1.209 RESID 49 (S): CA 60.589 60.589 61.477 -0.888 RESID 49 (S): CB 63.076 63.076 62.938 0.138 RESID 49 (S): H 8.059 8.059 7.922 0.137 RESID 50 (A): N 123.125 123.125 123.848 -0.723 RESID 50 (A): HA 4.150 4.150 4.192 -0.042 RESID 50 (A): C 178.034 178.034 179.302 -1.268 RESID 50 (A): CA 53.760 53.760 54.868 -1.108 RESID 50 (A): CB 18.524 18.524 18.308 0.216 RESID 50 (A): H 7.776 7.776 7.777 -0.001 RESID 51 (F): N 114.586 114.586 119.320 -4.734 RESID 51 (F): HA 4.590 4.590 4.239 0.351 RESID 51 (F): C 175.560 175.560 176.830 -1.270 RESID 51 (F): CA 57.941 57.941 59.597 -1.656 RESID 51 (F): CB 39.306 39.306 39.370 -0.064 RESID 51 (F): H 7.782 7.782 7.757 0.025 RESID 52 (A): N 122.550 122.550 121.342 1.208 RESID 52 (A): HA 4.333 4.333 3.908 0.425 RESID 52 (A): C 177.529 177.529 177.913 -0.384 RESID 52 (A): CA 52.950 52.950 54.245 -1.295 RESID 52 (A): CB 19.334 19.334 18.226 1.108 RESID 52 (A): H 7.731 7.731 8.139 -0.408 RESID 53 (D): N 118.118 118.118 118.936 -0.818 RESID 53 (D): HA 4.664 4.664 4.284 0.380 RESID 53 (D): C 175.686 175.686 178.398 -2.712 RESID 53 (D): CA 53.861 53.861 57.477 -3.616 RESID 53 (D): CB 40.118 40.118 41.115 -0.997 RESID 53 (D): H 8.230 8.230 7.719 0.511 RESID 54 (D): N 119.502 119.502 119.366 0.136 RESID 54 (D): HA 4.664 4.664 4.317 0.347 RESID 54 (D): CA 53.861 53.861 56.874 -3.014 RESID 54 (D): CB 39.888 39.888 41.050 -1.162 RESID 54 (D): H 8.217 8.217 7.600 0.617 RESID 55 (Q): N 119.498 119.498 114.467 5.031 RESID 55 (Q): HA 4.323 4.323 4.093 0.230 RESID 55 (Q): C 175.712 175.712 175.838 -0.126 RESID 55 (Q): CA 55.812 55.812 55.609 0.203 RESID 55 (Q): CB 29.358 29.358 27.619 1.739 RESID 55 (Q): H 8.160 8.160 7.457 0.703 RESID 56 (T): N 114.937 114.937 116.004 -1.067 RESID 56 (T): HA 4.217 4.217 3.986 0.231 RESID 56 (T): C 173.642 173.642 174.932 -1.290 RESID 56 (T): CA 61.962 61.962 65.321 -3.359 RESID 56 (T): CB 69.556 69.556 69.191 0.366 RESID 56 (T): H 7.999 7.999 7.485 0.514 RESID 57 (Y): N 122.914 122.914 119.502 3.412 RESID 57 (Y): HA 4.837 4.837 4.896 -0.059 RESID 57 (Y): CA 55.439 55.439 53.500 1.939 RESID 57 (Y): CB 38.268 38.268 37.629 0.639 RESID 57 (Y): H 8.113 8.113 7.233 0.880 RESID 58 (P): HA 4.824 4.824 4.397 0.427 RESID 58 (P): CA 62.976 62.976 62.021 0.955 RESID 58 (P): CB 30.788 30.788 31.289 -0.501 RESID 59 (P): HA 4.482 4.482 4.350 0.132 RESID 59 (P): C 176.873 176.873 176.407 0.466 RESID 59 (P): CA 62.911 62.911 63.586 -0.675 RESID 59 (P): CB 31.991 31.991 30.309 1.682 RESID 60 (E): N 120.610 120.610 122.113 -1.503 RESID 60 (E): HA 4.373 4.373 3.919 0.454 RESID 60 (E): C 175.459 175.459 175.159 0.300 RESID 60 (E): CA 55.988 55.988 57.322 -1.333 RESID 60 (E): CB 29.662 29.662 28.567 1.095 RESID 60 (E): H 8.410 8.410 8.585 -0.175 N HA C CA CB H RESID 3 (L): -2.407 0.030 0.457 0.622 -0.210 0.236 RESID 4 (I): -2.408 -0.238 -1.292 0.196 0.968 0.317 RESID 5 (E): -0.966 -0.276 -1.776 0.058 0.083 -1.070 RESID 6 (L): -0.168 -0.265 -0.667 -0.166 0.508 0.085 RESID 7 (L): -2.745 -0.034 -1.207 0.151 -0.016 1.062 RESID 8 (I): -1.515 -0.062 -0.658 -0.321 -0.520 0.500 RESID 9 (V): -1.232 -0.072 -0.454 0.396 -0.304 0.030 RESID 10 (V): -0.344 -0.183 0.247 2.102 -0.686 0.358 RESID 11 (A): -1.093 -0.113 -0.781 0.063 -0.606 0.796 RESID 12 (I): 0.510 -0.117 -0.637 0.423 -0.415 0.434 RESID 13 (I): -0.882 -0.235 -0.846 0.673 -0.292 0.102 RESID 14 (G): -2.590 ----- -1.363 0.235 ----- 0.949 RESID 15 (I): -1.890 -0.096 -0.442 0.403 -0.209 0.700 RESID 16 (L): -1.761 0.088 -0.500 -0.168 0.433 0.424 RESID 17 (A): -1.514 -0.109 -1.081 0.117 -0.140 0.387 RESID 18 (A): -3.599 -0.014 -0.426 -0.483 -0.489 0.148 RESID 19 (I): -1.709 -0.185 -0.875 0.299 0.867 -0.071 RESID 20 (A): -3.243 0.234 ----- -1.615 1.732 0.530 RESID 21 (I): -0.954 0.338 ----- -3.642 1.365 0.000 RESID 22 (P): ----- 0.147 ----- -0.859 0.450 ----- RESID 23 (Q): -3.023 0.103 -1.768 -1.521 -0.632 0.267 RESID 24 (F): -1.702 0.182 -0.692 -2.003 -0.843 -0.529 RESID 25 (S): -0.297 0.155 -1.755 -1.397 0.214 -0.271 RESID 26 (A): -0.502 -0.061 -0.331 -0.837 0.146 0.057 RESID 27 (Y): -3.777 0.234 -1.305 -2.716 -0.361 0.121 RESID 28 (R): 1.618 0.204 -1.875 -2.102 0.980 -0.192 RESID 29 (V): -1.712 -0.002 -0.843 -1.576 0.944 0.168 RESID 30 (K): 0.791 0.242 ----- -2.936 0.409 -0.203 RESID 31 (A): 1.525 0.228 -2.008 -1.675 1.202 0.357 RESID 32 (Y): -1.666 0.415 -1.968 -3.193 -0.046 0.175 RESID 33 (N): 3.091 0.455 -2.454 -2.474 1.033 -0.112 RESID 34 (S): -0.091 0.152 -1.293 -2.588 0.565 0.044 RESID 35 (A): 1.036 0.169 -1.613 -1.621 0.715 0.777 RESID 36 (A): -0.112 0.400 -1.570 -1.783 0.971 0.093 RESID 37 (S): -0.365 0.317 -1.611 -3.255 0.305 -0.015 RESID 38 (S): 1.208 0.065 -1.724 -1.704 0.156 0.264 RESID 39 (D): -3.274 0.150 -1.074 -2.021 -0.062 -0.105 RESID 40 (L): 2.060 0.180 -1.205 -0.781 -0.218 0.119 RESID 41 (R): -0.036 0.054 -0.149 -0.554 -0.298 0.012 RESID 42 (N): -0.785 0.070 -0.997 -1.092 -0.336 0.399 RESID 43 (L): 2.578 0.029 -1.102 0.099 -0.013 -0.551 RESID 44 (K): -0.705 -0.161 -0.720 0.747 0.040 0.609 RESID 45 (T): -1.128 -0.115 0.152 -0.092 -0.029 0.083 RESID 46 (A): 0.516 0.030 0.668 -0.206 0.241 0.421 RESID 47 (L): -1.209 0.029 -1.169 -0.297 0.061 0.574 RESID 48 (E): -1.390 -0.013 -0.516 -0.533 -0.253 -0.156 RESID 49 (S): -1.714 0.241 -1.209 -0.888 0.138 0.137 RESID 50 (A): -0.723 -0.042 -1.268 -1.108 0.216 -0.001 RESID 51 (F): -4.734 0.351 -1.270 -1.656 -0.064 0.025 RESID 52 (A): 1.208 0.425 -0.384 -1.295 1.108 -0.408 RESID 53 (D): -0.818 0.380 -2.712 -3.616 -0.997 0.511 RESID 54 (D): 0.136 0.347 ----- -3.014 -1.162 0.617 RESID 55 (Q): 5.031 0.230 -0.126 0.203 1.739 0.703 RESID 56 (T): -1.067 0.231 -1.290 -3.359 0.366 0.514 RESID 57 (Y): 3.412 -0.059 ----- 1.939 0.639 0.880 RESID 58 (P): ----- 0.427 ----- 0.955 -0.501 ----- RESID 59 (P): ----- 0.132 0.466 -0.675 1.682 ----- RESID 60 (E): -1.503 0.454 0.300 -1.333 1.095 -0.175 DATA CS_STAT_INFO N RMS: 2.207 ppm Count: 56 Average Difference: 0.825 +/- 2.065 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 60 Average Difference: -0.092 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.203 ppm Count: 52 Average Difference: 0.955 +/- 0.739 ppm DATA CS_STAT_INFO CA RMS: 1.631 ppm Count: 59 Average Difference: 0.936 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 0.732 ppm Count: 58 Average Difference: -0.228 +/- 0.701 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 56 Average Difference: -0.214 +/- 0.406 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 118.061 -5.521 RESID 2 (T): HA 4.713 4.713 4.592 0.121 RESID 2 (T): C 174.853 174.853 176.153 -1.300 RESID 2 (T): CA 59.734 59.734 60.908 -1.174 RESID 2 (T): CB 71.378 71.378 70.182 1.196 RESID 2 (T): H 8.189 8.189 8.271 -0.082 RESID 3 (L): N 121.600 121.600 124.884 -3.284 RESID 3 (L): HA 4.101 4.101 4.177 -0.076 RESID 3 (L): C 178.488 178.488 178.187 0.301 RESID 3 (L): CA 58.153 58.153 57.147 1.006 RESID 3 (L): CB 41.443 41.443 41.744 -0.301 RESID 3 (L): H 8.997 8.997 8.871 0.126 RESID 4 (I): N 116.394 116.394 119.292 -2.898 RESID 4 (I): HA 3.798 3.798 3.704 0.094 RESID 4 (I): C 176.847 176.847 178.177 -1.330 RESID 4 (I): CA 63.784 63.784 64.228 -0.444 RESID 4 (I): CB 37.077 37.077 36.541 0.536 RESID 4 (I): H 8.173 8.173 7.622 0.551 RESID 5 (E): N 118.842 118.842 119.610 -0.768 RESID 5 (E): HA 3.773 3.773 4.080 -0.307 RESID 5 (E): C 177.554 177.554 179.566 -2.012 RESID 5 (E): CA 59.598 59.598 59.391 0.207 RESID 5 (E): CB 28.852 28.852 29.052 -0.201 RESID 5 (E): H 7.394 7.394 7.762 -0.368 RESID 6 (L): N 117.867 117.867 118.912 -1.045 RESID 6 (L): HA 3.916 3.916 4.065 -0.149 RESID 6 (L): C 177.832 177.832 179.410 -1.578 RESID 6 (L): CA 58.013 58.013 57.203 0.810 RESID 6 (L): CB 41.610 41.610 41.552 0.058 RESID 6 (L): H 7.885 7.885 7.462 0.423 RESID 7 (L): N 117.636 117.636 121.017 -3.381 RESID 7 (L): HA 3.890 3.890 4.048 -0.158 RESID 7 (L): C 178.135 178.135 178.700 -0.565 RESID 7 (L): CA 57.912 57.912 57.949 -0.037 RESID 7 (L): CB 41.467 41.467 41.792 -0.325 RESID 7 (L): H 8.328 8.328 7.836 0.492 RESID 8 (I): N 117.838 117.838 119.664 -1.826 RESID 8 (I): HA 3.569 3.569 3.585 -0.016 RESID 8 (I): C 177.150 177.150 177.737 -0.587 RESID 8 (I): CA 65.202 65.202 66.006 -0.804 RESID 8 (I): CB 37.215 37.215 37.927 -0.712 RESID 8 (I): H 8.054 8.054 7.864 0.190 RESID 9 (V): N 118.866 118.866 119.603 -0.737 RESID 9 (V): HA 3.482 3.482 3.567 -0.085 RESID 9 (V): C 177.352 177.352 178.000 -0.648 RESID 9 (V): CA 67.632 67.632 67.084 0.548 RESID 9 (V): CB 31.282 31.282 31.519 -0.237 RESID 9 (V): H 8.026 8.026 7.986 0.040 RESID 10 (V): N 118.095 118.095 118.673 -0.578 RESID 10 (V): HA 3.443 3.443 3.648 -0.205 RESID 10 (V): C 176.948 176.948 177.271 -0.323 RESID 10 (V): CA 67.134 67.134 65.427 1.707 RESID 10 (V): CB 30.978 30.978 31.590 -0.612 RESID 10 (V): H 8.399 8.399 7.868 0.531 RESID 11 (A): N 121.128 121.128 123.026 -1.898 RESID 11 (A): HA 3.921 3.921 4.030 -0.109 RESID 11 (A): C 178.816 178.816 179.360 -0.544 RESID 11 (A): CA 55.340 55.340 55.348 -0.008 RESID 11 (A): CB 17.668 17.668 18.258 -0.590 RESID 11 (A): H 8.327 8.327 7.606 0.721 RESID 12 (I): N 116.336 116.336 116.092 0.244 RESID 12 (I): HA 3.562 3.562 3.637 -0.075 RESID 12 (I): C 177.403 177.403 178.030 -0.627 RESID 12 (I): CA 65.303 65.303 64.827 0.476 RESID 12 (I): CB 37.357 37.357 37.590 -0.233 RESID 12 (I): H 8.275 8.275 8.009 0.266 RESID 13 (I): N 118.949 118.949 120.532 -1.583 RESID 13 (I): HA 3.548 3.548 3.769 -0.221 RESID 13 (I): C 177.352 177.352 178.173 -0.821 RESID 13 (I): CA 65.410 65.410 64.395 1.015 RESID 13 (I): CB 36.772 36.772 36.900 -0.128 RESID 13 (I): H 8.313 8.313 7.831 0.482 RESID 14 (G): N 106.566 106.566 108.459 -1.893 RESID 14 (G): C 174.576 174.576 176.173 -1.597 RESID 14 (G): CA 47.509 47.509 47.308 0.201 RESID 14 (G): H 8.656 8.656 7.747 0.909 RESID 15 (I): N 121.111 121.111 123.092 -1.981 RESID 15 (I): HA 3.626 3.626 3.711 -0.085 RESID 15 (I): C 177.226 177.226 177.711 -0.485 RESID 15 (I): CA 65.302 65.302 64.897 0.405 RESID 15 (I): CB 37.740 37.740 37.920 -0.180 RESID 15 (I): H 8.310 8.310 7.761 0.549 RESID 16 (L): N 117.956 117.956 119.677 -1.721 RESID 16 (L): HA 3.966 3.966 3.886 0.080 RESID 16 (L): C 178.665 178.665 179.152 -0.487 RESID 16 (L): CA 57.709 57.709 57.896 -0.187 RESID 16 (L): CB 41.500 41.500 41.063 0.437 RESID 16 (L): H 8.250 8.250 7.830 0.420 RESID 17 (A): N 119.727 119.727 121.111 -1.384 RESID 17 (A): HA 3.916 3.916 4.073 -0.157 RESID 17 (A): C 178.160 178.160 179.242 -1.082 RESID 17 (A): CA 55.059 55.059 54.746 0.313 RESID 17 (A): CB 17.853 17.853 18.131 -0.278 RESID 17 (A): H 8.640 8.640 7.814 0.826 RESID 18 (A): N 117.791 117.791 121.403 -3.612 RESID 18 (A): HA 4.040 4.040 4.064 -0.024 RESID 18 (A): C 178.841 178.841 179.170 -0.329 RESID 18 (A): CA 54.446 54.446 54.855 -0.409 RESID 18 (A): CB 18.169 18.169 18.643 -0.474 RESID 18 (A): H 7.983 7.983 7.972 0.011 RESID 19 (I): N 112.844 112.844 114.600 -1.756 RESID 19 (I): HA 3.988 3.988 4.140 -0.152 RESID 19 (I): C 176.696 176.696 177.520 -0.824 RESID 19 (I): CA 63.024 63.024 62.882 0.142 RESID 19 (I): CB 38.555 38.555 37.575 0.980 RESID 19 (I): H 7.701 7.701 7.753 -0.052 RESID 20 (A): N 120.774 120.774 123.797 -3.023 RESID 20 (A): HA 4.271 4.271 4.035 0.236 RESID 20 (A): CA 53.551 53.551 55.106 -1.555 RESID 20 (A): CB 19.883 19.883 18.198 1.685 RESID 20 (A): H 8.086 8.086 7.355 0.731 RESID 21 (I): N 117.619 117.619 118.344 -0.725 RESID 21 (I): HA 4.224 4.224 3.873 0.351 RESID 21 (I): CA 62.626 62.626 66.146 -3.520 RESID 21 (I): CB 36.834 36.834 35.517 1.317 RESID 21 (I): H 8.056 8.056 8.100 -0.044 RESID 22 (P): HA 4.384 4.384 4.256 0.128 RESID 22 (P): CA 65.209 65.209 66.100 -0.891 RESID 22 (P): CB 31.528 31.528 31.018 0.510 RESID 23 (Q): N 115.494 115.494 118.698 -3.204 RESID 23 (Q): HA 4.200 4.200 4.099 0.101 RESID 23 (Q): C 176.898 176.898 178.598 -1.700 RESID 23 (Q): CA 57.426 57.426 58.980 -1.554 RESID 23 (Q): CB 28.037 28.037 28.611 -0.574 RESID 23 (Q): H 8.123 8.123 7.819 0.304 RESID 24 (F): N 118.541 118.541 120.102 -1.561 RESID 24 (F): HA 4.672 4.672 4.367 0.305 RESID 24 (F): C 176.494 176.494 177.283 -0.789 RESID 24 (F): CA 58.317 58.317 60.862 -2.545 RESID 24 (F): CB 38.912 38.912 39.488 -0.576 RESID 24 (F): H 8.068 8.068 8.419 -0.351 RESID 25 (S): N 115.228 115.228 116.252 -1.024 RESID 25 (S): HA 4.278 4.278 4.031 0.247 RESID 25 (S): C 175.308 175.308 176.734 -1.426 RESID 25 (S): CA 60.288 60.288 62.027 -1.739 RESID 25 (S): CB 63.278 63.278 63.135 0.143 RESID 25 (S): H 8.081 8.081 8.618 -0.537 RESID 26 (A): N 123.792 123.792 122.706 1.086 RESID 26 (A): HA 4.196 4.196 4.136 0.060 RESID 26 (A): C 178.387 178.387 179.244 -0.857 RESID 26 (A): CA 53.649 53.649 54.727 -1.078 RESID 26 (A): CB 18.468 18.468 18.218 0.250 RESID 26 (A): H 8.151 8.151 7.982 0.169 RESID 27 (Y): N 116.956 116.956 120.218 -3.262 RESID 27 (Y): HA 4.380 4.380 4.184 0.196 RESID 27 (Y): C 176.090 176.090 177.343 -1.253 RESID 27 (Y): CA 58.961 58.961 61.391 -2.430 RESID 27 (Y): CB 38.370 38.370 38.791 -0.421 RESID 27 (Y): H 7.830 7.830 7.653 0.177 RESID 28 (R): N 119.962 119.962 118.787 1.175 RESID 28 (R): HA 4.134 4.134 3.940 0.194 RESID 28 (R): C 176.595 176.595 178.660 -2.065 RESID 28 (R): CA 57.237 57.237 58.988 -1.751 RESID 28 (R): CB 30.472 30.472 29.618 0.854 RESID 28 (R): H 7.814 7.814 8.103 -0.289 RESID 29 (V): N 118.483 118.483 121.758 -3.275 RESID 29 (V): HA 3.966 3.966 3.702 0.264 RESID 29 (V): C 176.545 176.545 177.306 -0.761 RESID 29 (V): CA 63.457 63.457 66.170 -2.713 RESID 29 (V): CB 32.216 32.216 31.472 0.744 RESID 29 (V): H 7.819 7.819 7.831 -0.012 RESID 30 (K): N 122.256 122.256 118.916 3.340 RESID 30 (K): HA 4.199 4.199 4.021 0.178 RESID 30 (K): CA 57.014 57.014 59.343 -2.329 RESID 30 (K): CB 32.637 32.637 31.764 0.873 RESID 30 (K): H 7.962 7.962 7.878 0.084 RESID 31 (A): N 122.625 122.625 122.070 0.555 RESID 31 (A): HA 4.208 4.208 3.990 0.218 RESID 31 (A): C 177.680 177.680 178.845 -1.165 RESID 31 (A): CA 52.849 52.849 54.705 -1.856 RESID 31 (A): CB 19.030 19.030 18.100 0.930 RESID 31 (A): H 8.053 8.053 7.801 0.252 RESID 32 (Y): N 118.444 118.444 116.492 1.952 RESID 32 (Y): HA 4.448 4.448 4.388 0.060 RESID 32 (Y): C 175.686 175.686 176.002 -0.316 RESID 32 (Y): CA 58.576 58.576 60.069 -1.493 RESID 32 (Y): CB 38.471 38.471 38.970 -0.499 RESID 32 (Y): H 8.016 8.016 7.576 0.440 RESID 33 (N): N 119.421 119.421 116.162 3.259 RESID 33 (N): HA 4.653 4.653 4.737 -0.084 RESID 33 (N): C 175.510 175.510 176.490 -0.980 RESID 33 (N): CA 53.558 53.558 55.048 -1.490 RESID 33 (N): CB 38.791 38.791 39.983 -1.192 RESID 33 (N): H 8.174 8.174 8.247 -0.073 RESID 34 (S): N 116.151 116.151 116.840 -0.689 RESID 34 (S): HA 4.359 4.359 4.268 0.091 RESID 34 (S): C 174.727 174.727 175.611 -0.884 RESID 34 (S): CA 59.127 59.127 61.039 -1.912 RESID 34 (S): CB 63.582 63.582 63.251 0.331 RESID 34 (S): H 8.143 8.143 7.826 0.317 RESID 35 (A): N 125.119 125.119 123.092 2.027 RESID 35 (A): HA 4.337 4.337 4.157 0.180 RESID 35 (A): C 177.807 177.807 179.376 -1.569 RESID 35 (A): CA 53.051 53.051 54.685 -1.634 RESID 35 (A): CB 18.962 18.962 18.142 0.820 RESID 35 (A): H 8.204 8.204 7.674 0.530 RESID 36 (A): N 121.508 121.508 120.924 0.584 RESID 36 (A): HA 4.290 4.290 3.972 0.318 RESID 36 (A): C 178.059 178.059 179.339 -1.280 RESID 36 (A): CA 52.950 52.950 54.718 -1.768 RESID 36 (A): CB 19.030 19.030 17.783 1.247 RESID 36 (A): H 8.134 8.134 7.823 0.311 RESID 37 (S): N 113.501 113.501 113.004 0.497 RESID 37 (S): HA 4.365 4.365 4.115 0.250 RESID 37 (S): C 175.384 175.384 176.534 -1.150 RESID 37 (S): CA 59.127 59.127 60.936 -1.809 RESID 37 (S): CB 63.379 63.379 62.887 0.492 RESID 37 (S): H 8.071 8.071 7.971 0.100 RESID 38 (S): N 117.437 117.437 117.065 0.372 RESID 38 (S): HA 4.371 4.371 4.320 0.051 RESID 38 (S): C 174.828 174.828 176.118 -1.290 RESID 38 (S): CA 59.485 59.485 61.868 -2.384 RESID 38 (S): CB 63.379 63.379 63.086 0.293 RESID 38 (S): H 8.170 8.170 7.858 0.312 RESID 39 (D): N 121.556 121.556 123.554 -1.998 RESID 39 (D): HA 4.596 4.596 4.429 0.167 RESID 39 (D): C 177.226 177.226 178.069 -0.843 RESID 39 (D): CA 55.191 55.191 57.267 -2.076 RESID 39 (D): CB 40.395 40.395 40.884 -0.489 RESID 39 (D): H 8.216 8.216 7.850 0.366 RESID 40 (L): N 121.423 121.423 119.416 2.007 RESID 40 (L): HA 4.182 4.182 4.083 0.099 RESID 40 (L): C 178.109 178.109 178.839 -0.730 RESID 40 (L): CA 56.702 56.702 57.523 -0.821 RESID 40 (L): CB 41.508 41.508 41.775 -0.267 RESID 40 (L): H 8.265 8.265 7.934 0.331 RESID 41 (R): N 119.425 119.425 119.858 -0.433 RESID 41 (R): HA 4.060 4.060 3.869 0.191 RESID 41 (R): C 178.160 178.160 177.855 0.305 RESID 41 (R): CA 58.926 58.926 60.066 -1.140 RESID 41 (R): CB 29.763 29.763 29.973 -0.210 RESID 41 (R): H 8.109 8.109 8.153 -0.044 RESID 42 (N): N 117.770 117.770 118.363 -0.593 RESID 42 (N): HA 4.623 4.623 4.497 0.126 RESID 42 (N): C 177.049 177.049 178.082 -1.033 RESID 42 (N): CA 54.671 54.671 55.906 -1.235 RESID 42 (N): CB 37.965 37.965 38.145 -0.180 RESID 42 (N): H 8.239 8.239 7.881 0.358 RESID 43 (L): N 122.159 122.159 119.727 2.432 RESID 43 (L): HA 4.158 4.158 4.140 0.018 RESID 43 (L): C 177.504 177.504 178.520 -1.016 RESID 43 (L): CA 57.507 57.507 57.235 0.272 RESID 43 (L): CB 41.739 41.739 41.748 -0.010 RESID 43 (L): H 8.048 8.048 7.789 0.259 RESID 44 (K): N 119.015 119.015 119.992 -0.977 RESID 44 (K): HA 3.896 3.896 4.089 -0.193 RESID 44 (K): C 178.059 178.059 178.847 -0.788 RESID 44 (K): CA 60.139 60.139 58.960 1.179 RESID 44 (K): CB 32.396 32.396 31.779 0.617 RESID 44 (K): H 8.212 8.212 7.882 0.330 RESID 45 (T): N 113.770 113.770 114.273 -0.503 RESID 45 (T): HA 4.032 4.032 4.322 -0.290 RESID 45 (T): C 176.469 176.469 176.312 0.157 RESID 45 (T): CA 65.303 65.303 65.743 -0.440 RESID 45 (T): CB 68.645 68.645 68.454 0.191 RESID 45 (T): H 8.080 8.080 8.075 0.005 RESID 46 (A): N 124.926 124.926 124.463 0.463 RESID 46 (A): HA 4.173 4.173 4.073 0.100 RESID 46 (A): C 179.977 179.977 179.810 0.167 RESID 46 (A): CA 54.880 54.880 55.110 -0.230 RESID 46 (A): CB 18.228 18.228 18.061 0.167 RESID 46 (A): H 8.048 8.048 7.480 0.568 RESID 47 (L): N 118.030 118.030 119.025 -0.995 RESID 47 (L): HA 4.088 4.088 3.886 0.202 RESID 47 (L): C 177.832 177.832 179.040 -1.208 RESID 47 (L): CA 57.388 57.388 58.311 -0.923 RESID 47 (L): CB 41.812 41.812 41.705 0.108 RESID 47 (L): H 8.257 8.257 7.830 0.427 RESID 48 (E): N 117.324 117.324 118.681 -1.357 RESID 48 (E): HA 4.053 4.053 4.101 -0.048 RESID 48 (E): C 178.690 178.690 179.408 -0.718 RESID 48 (E): CA 58.823 58.823 59.465 -0.642 RESID 48 (E): CB 28.649 28.649 29.075 -0.426 RESID 48 (E): H 8.282 8.282 8.495 -0.213 RESID 49 (S): N 114.057 114.057 115.785 -1.728 RESID 49 (S): HA 4.330 4.330 4.254 0.076 RESID 49 (S): C 175.283 175.283 176.311 -1.028 RESID 49 (S): CA 60.589 60.589 60.870 -0.280 RESID 49 (S): CB 63.076 63.076 62.824 0.252 RESID 49 (S): H 8.059 8.059 7.947 0.112 RESID 50 (A): N 123.125 123.125 125.006 -1.881 RESID 50 (A): HA 4.150 4.150 4.105 0.045 RESID 50 (A): C 178.034 178.034 179.568 -1.534 RESID 50 (A): CA 53.760 53.760 54.731 -0.971 RESID 50 (A): CB 18.524 18.524 18.100 0.424 RESID 50 (A): H 7.776 7.776 7.611 0.165 RESID 51 (F): N 114.586 114.586 118.138 -3.552 RESID 51 (F): HA 4.590 4.590 5.025 -0.435 RESID 51 (F): C 175.560 175.560 178.185 -2.625 RESID 51 (F): CA 57.941 57.941 59.746 -1.805 RESID 51 (F): CB 39.306 39.306 38.619 0.687 RESID 51 (F): H 7.782 7.782 8.244 -0.462 RESID 52 (A): N 122.550 122.550 122.371 0.179 RESID 52 (A): HA 4.333 4.333 4.184 0.149 RESID 52 (A): C 177.529 177.529 178.990 -1.461 RESID 52 (A): CA 52.950 52.950 54.402 -1.452 RESID 52 (A): CB 19.334 19.334 18.795 0.539 RESID 52 (A): H 7.731 7.731 7.772 -0.041 RESID 53 (D): N 118.118 118.118 118.077 0.041 RESID 53 (D): HA 4.664 4.664 4.565 0.099 RESID 53 (D): C 175.686 175.686 176.345 -0.659 RESID 53 (D): CA 53.861 53.861 55.783 -1.922 RESID 53 (D): CB 40.118 40.118 41.356 -1.238 RESID 53 (D): H 8.230 8.230 8.204 0.026 RESID 54 (D): N 119.502 119.502 118.385 1.117 RESID 54 (D): HA 4.664 4.664 4.878 -0.214 RESID 54 (D): CA 53.861 53.861 53.626 0.235 RESID 54 (D): CB 39.888 39.888 43.492 -3.604 RESID 54 (D): H 8.217 8.217 8.137 0.080 RESID 55 (Q): N 119.498 119.498 120.864 -1.366 RESID 55 (Q): HA 4.323 4.323 4.952 -0.629 RESID 55 (Q): C 175.712 175.712 175.379 0.333 RESID 55 (Q): CA 55.812 55.812 54.996 0.816 RESID 55 (Q): CB 29.358 29.358 29.985 -0.627 RESID 55 (Q): H 8.160 8.160 8.707 -0.547 RESID 56 (T): N 114.937 114.937 114.274 0.663 RESID 56 (T): HA 4.217 4.217 4.484 -0.267 RESID 56 (T): C 173.642 173.642 173.617 0.025 RESID 56 (T): CA 61.962 61.962 61.788 0.174 RESID 56 (T): CB 69.556 69.556 67.436 2.120 RESID 56 (T): H 7.999 7.999 7.910 0.089 RESID 57 (Y): N 122.914 122.914 125.764 -2.850 RESID 57 (Y): HA 4.837 4.837 4.852 -0.015 RESID 57 (Y): CA 55.439 55.439 55.330 0.109 RESID 57 (Y): CB 38.268 38.268 38.880 -0.612 RESID 57 (Y): H 8.113 8.113 8.018 0.095 RESID 58 (P): HA 4.824 4.824 4.888 -0.064 RESID 58 (P): CA 62.976 62.976 61.826 1.150 RESID 58 (P): CB 30.788 30.788 32.682 -1.894 RESID 59 (P): HA 4.482 4.482 4.679 -0.197 RESID 59 (P): C 176.873 176.873 176.884 -0.011 RESID 59 (P): CA 62.911 62.911 62.864 0.047 RESID 59 (P): CB 31.991 31.991 31.455 0.536 RESID 60 (E): N 120.610 120.610 123.310 -2.700 RESID 60 (E): HA 4.373 4.373 4.155 0.218 RESID 60 (E): C 175.459 175.459 177.078 -1.619 RESID 60 (E): CA 55.988 55.988 57.639 -1.651 RESID 60 (E): CB 29.662 29.662 30.045 -0.383 RESID 60 (E): H 8.410 8.410 8.957 -0.547 N HA C CA CB H RESID 3 (L): -3.284 -0.076 0.301 1.006 -0.301 0.126 RESID 4 (I): -2.898 0.094 -1.330 -0.444 0.536 0.551 RESID 5 (E): -0.768 -0.307 -2.012 0.207 -0.201 -0.368 RESID 6 (L): -1.045 -0.149 -1.578 0.810 0.058 0.423 RESID 7 (L): -3.381 -0.158 -0.565 -0.037 -0.325 0.492 RESID 8 (I): -1.826 -0.016 -0.587 -0.804 -0.712 0.190 RESID 9 (V): -0.737 -0.085 -0.648 0.548 -0.237 0.040 RESID 10 (V): -0.578 -0.205 -0.323 1.707 -0.612 0.531 RESID 11 (A): -1.898 -0.109 -0.544 -0.008 -0.590 0.721 RESID 12 (I): 0.244 -0.075 -0.627 0.476 -0.233 0.266 RESID 13 (I): -1.583 -0.221 -0.821 1.015 -0.128 0.482 RESID 14 (G): -1.893 ----- -1.597 0.201 ----- 0.909 RESID 15 (I): -1.981 -0.085 -0.485 0.405 -0.180 0.549 RESID 16 (L): -1.721 0.080 -0.487 -0.187 0.437 0.420 RESID 17 (A): -1.384 -0.157 -1.082 0.313 -0.278 0.826 RESID 18 (A): -3.612 -0.024 -0.329 -0.409 -0.474 0.011 RESID 19 (I): -1.756 -0.152 -0.824 0.142 0.980 -0.052 RESID 20 (A): -3.023 0.236 ----- -1.555 1.685 0.731 RESID 21 (I): -0.725 0.351 ----- -3.520 1.317 -0.044 RESID 22 (P): ----- 0.128 ----- -0.891 0.510 ----- RESID 23 (Q): -3.204 0.101 -1.700 -1.554 -0.574 0.304 RESID 24 (F): -1.561 0.305 -0.789 -2.545 -0.576 -0.351 RESID 25 (S): -1.024 0.247 -1.426 -1.739 0.143 -0.537 RESID 26 (A): 1.086 0.060 -0.857 -1.078 0.250 0.169 RESID 27 (Y): -3.262 0.196 -1.253 -2.430 -0.421 0.177 RESID 28 (R): 1.175 0.194 -2.065 -1.751 0.854 -0.289 RESID 29 (V): -3.275 0.264 -0.761 -2.713 0.744 -0.012 RESID 30 (K): 3.340 0.178 ----- -2.329 0.873 0.084 RESID 31 (A): 0.555 0.218 -1.165 -1.856 0.930 0.252 RESID 32 (Y): 1.952 0.060 -0.316 -1.493 -0.499 0.440 RESID 33 (N): 3.259 -0.084 -0.980 -1.490 -1.192 -0.073 RESID 34 (S): -0.689 0.091 -0.884 -1.912 0.331 0.317 RESID 35 (A): 2.027 0.180 -1.569 -1.634 0.820 0.530 RESID 36 (A): 0.584 0.318 -1.280 -1.768 1.247 0.311 RESID 37 (S): 0.497 0.250 -1.150 -1.809 0.492 0.100 RESID 38 (S): 0.372 0.051 -1.290 -2.384 0.293 0.312 RESID 39 (D): -1.998 0.167 -0.843 -2.076 -0.489 0.366 RESID 40 (L): 2.007 0.099 -0.730 -0.821 -0.267 0.331 RESID 41 (R): -0.433 0.191 0.305 -1.140 -0.210 -0.044 RESID 42 (N): -0.593 0.126 -1.033 -1.235 -0.180 0.358 RESID 43 (L): 2.432 0.018 -1.016 0.272 -0.010 0.259 RESID 44 (K): -0.977 -0.193 -0.788 1.179 0.617 0.330 RESID 45 (T): -0.503 -0.290 0.157 -0.440 0.191 0.005 RESID 46 (A): 0.463 0.100 0.167 -0.230 0.167 0.568 RESID 47 (L): -0.995 0.202 -1.208 -0.923 0.108 0.427 RESID 48 (E): -1.357 -0.048 -0.718 -0.642 -0.426 -0.213 RESID 49 (S): -1.728 0.076 -1.028 -0.280 0.252 0.112 RESID 50 (A): -1.881 0.045 -1.534 -0.971 0.424 0.165 RESID 51 (F): -3.552 -0.435 -2.625 -1.805 0.687 -0.462 RESID 52 (A): 0.179 0.149 -1.461 -1.452 0.539 -0.041 RESID 53 (D): 0.041 0.099 -0.659 -1.922 -1.238 0.026 RESID 54 (D): 1.117 -0.214 ----- 0.235 -3.604 0.080 RESID 55 (Q): -1.366 -0.629 0.333 0.816 -0.627 -0.547 RESID 56 (T): 0.663 -0.267 0.025 0.174 2.120 0.089 RESID 57 (Y): -2.850 -0.015 ----- 0.109 -0.612 0.095 RESID 58 (P): ----- -0.064 ----- 1.150 -1.894 ----- RESID 59 (P): ----- -0.197 -0.011 0.047 0.536 ----- RESID 60 (E): -2.700 0.218 -1.619 -1.651 -0.383 -0.547 DATA CS_STAT_INFO N RMS: 2.058 ppm Count: 56 Average Difference: 0.921 +/- 1.857 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 60 Average Difference: -0.013 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 52 Average Difference: 0.896 +/- 0.634 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 59 Average Difference: 0.751 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 58 Average Difference: -0.032 +/- 0.874 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 56 Average Difference: -0.175 +/- 0.339 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 115.002 -2.462 RESID 2 (T): HA 4.713 4.713 4.408 0.305 RESID 2 (T): C 174.853 174.853 175.525 -0.672 RESID 2 (T): CA 59.734 59.734 61.463 -1.729 RESID 2 (T): CB 71.378 71.378 70.358 1.020 RESID 2 (T): H 8.189 8.189 8.336 -0.147 RESID 3 (L): N 121.600 121.600 120.915 0.685 RESID 3 (L): HA 4.101 4.101 4.168 -0.067 RESID 3 (L): C 178.488 178.488 177.826 0.662 RESID 3 (L): CA 58.153 58.153 57.282 0.871 RESID 3 (L): CB 41.443 41.443 42.033 -0.590 RESID 3 (L): H 8.997 8.997 8.526 0.471 RESID 4 (I): N 116.394 116.394 118.130 -1.736 RESID 4 (I): HA 3.798 3.798 3.913 -0.115 RESID 4 (I): C 176.847 176.847 178.241 -1.394 RESID 4 (I): CA 63.784 63.784 63.378 0.406 RESID 4 (I): CB 37.077 37.077 36.763 0.314 RESID 4 (I): H 8.173 8.173 7.252 0.921 RESID 5 (E): N 118.842 118.842 120.557 -1.715 RESID 5 (E): HA 3.773 3.773 4.109 -0.336 RESID 5 (E): C 177.554 177.554 179.487 -1.933 RESID 5 (E): CA 59.598 59.598 59.606 -0.008 RESID 5 (E): CB 28.852 28.852 29.384 -0.532 RESID 5 (E): H 7.394 7.394 8.211 -0.817 RESID 6 (L): N 117.867 117.867 118.406 -0.539 RESID 6 (L): HA 3.916 3.916 4.254 -0.338 RESID 6 (L): C 177.832 177.832 178.816 -0.984 RESID 6 (L): CA 58.013 58.013 58.166 -0.153 RESID 6 (L): CB 41.610 41.610 41.264 0.346 RESID 6 (L): H 7.885 7.885 7.895 -0.010 RESID 7 (L): N 117.636 117.636 121.093 -3.457 RESID 7 (L): HA 3.890 3.890 3.994 -0.104 RESID 7 (L): C 178.135 178.135 179.183 -1.048 RESID 7 (L): CA 57.912 57.912 58.011 -0.099 RESID 7 (L): CB 41.467 41.467 41.255 0.212 RESID 7 (L): H 8.328 8.328 7.644 0.684 RESID 8 (I): N 117.838 117.838 119.251 -1.413 RESID 8 (I): HA 3.569 3.569 3.666 -0.097 RESID 8 (I): C 177.150 177.150 178.092 -0.942 RESID 8 (I): CA 65.202 65.202 65.743 -0.541 RESID 8 (I): CB 37.215 37.215 37.907 -0.692 RESID 8 (I): H 8.054 8.054 8.101 -0.047 RESID 9 (V): N 118.866 118.866 119.758 -0.892 RESID 9 (V): HA 3.482 3.482 3.662 -0.180 RESID 9 (V): C 177.352 177.352 177.540 -0.188 RESID 9 (V): CA 67.632 67.632 66.574 1.058 RESID 9 (V): CB 31.282 31.282 31.825 -0.543 RESID 9 (V): H 8.026 8.026 7.702 0.324 RESID 10 (V): N 118.095 118.095 118.939 -0.844 RESID 10 (V): HA 3.443 3.443 3.555 -0.112 RESID 10 (V): C 176.948 176.948 177.574 -0.626 RESID 10 (V): CA 67.134 67.134 66.552 0.582 RESID 10 (V): CB 30.978 30.978 31.338 -0.360 RESID 10 (V): H 8.399 8.399 7.507 0.892 RESID 11 (A): N 121.128 121.128 122.856 -1.728 RESID 11 (A): HA 3.921 3.921 4.040 -0.119 RESID 11 (A): C 178.816 178.816 179.497 -0.681 RESID 11 (A): CA 55.340 55.340 55.329 0.011 RESID 11 (A): CB 17.668 17.668 18.250 -0.582 RESID 11 (A): H 8.327 8.327 7.737 0.590 RESID 12 (I): N 116.336 116.336 115.551 0.785 RESID 12 (I): HA 3.562 3.562 3.638 -0.076 RESID 12 (I): C 177.403 177.403 177.925 -0.522 RESID 12 (I): CA 65.303 65.303 64.945 0.358 RESID 12 (I): CB 37.357 37.357 37.663 -0.306 RESID 12 (I): H 8.275 8.275 8.196 0.079 RESID 13 (I): N 118.949 118.949 120.388 -1.439 RESID 13 (I): HA 3.548 3.548 3.706 -0.158 RESID 13 (I): C 177.352 177.352 178.312 -0.960 RESID 13 (I): CA 65.410 65.410 64.897 0.513 RESID 13 (I): CB 36.772 36.772 37.105 -0.333 RESID 13 (I): H 8.313 8.313 7.622 0.691 RESID 14 (G): N 106.566 106.566 108.798 -2.232 RESID 14 (G): C 174.576 174.576 175.922 -1.346 RESID 14 (G): CA 47.509 47.509 47.276 0.233 RESID 14 (G): H 8.656 8.656 7.831 0.825 RESID 15 (I): N 121.111 121.111 122.969 -1.858 RESID 15 (I): HA 3.626 3.626 3.725 -0.099 RESID 15 (I): C 177.226 177.226 177.651 -0.425 RESID 15 (I): CA 65.302 65.302 64.849 0.453 RESID 15 (I): CB 37.740 37.740 37.946 -0.206 RESID 15 (I): H 8.310 8.310 7.520 0.790 RESID 16 (L): N 117.956 117.956 119.719 -1.763 RESID 16 (L): HA 3.966 3.966 3.883 0.083 RESID 16 (L): C 178.665 178.665 179.227 -0.562 RESID 16 (L): CA 57.709 57.709 57.945 -0.236 RESID 16 (L): CB 41.500 41.500 41.063 0.437 RESID 16 (L): H 8.250 8.250 7.999 0.251 RESID 17 (A): N 119.727 119.727 121.246 -1.519 RESID 17 (A): HA 3.916 3.916 4.057 -0.141 RESID 17 (A): C 178.160 178.160 179.172 -1.012 RESID 17 (A): CA 55.059 55.059 54.923 0.136 RESID 17 (A): CB 17.853 17.853 18.079 -0.227 RESID 17 (A): H 8.640 8.640 8.001 0.639 RESID 18 (A): N 117.791 117.791 121.172 -3.381 RESID 18 (A): HA 4.040 4.040 4.097 -0.057 RESID 18 (A): C 178.841 178.841 179.130 -0.289 RESID 18 (A): CA 54.446 54.446 54.746 -0.300 RESID 18 (A): CB 18.169 18.169 18.657 -0.487 RESID 18 (A): H 7.983 7.983 7.796 0.187 RESID 19 (I): N 112.844 112.844 114.704 -1.860 RESID 19 (I): HA 3.988 3.988 4.181 -0.193 RESID 19 (I): C 176.696 176.696 177.583 -0.887 RESID 19 (I): CA 63.024 63.024 62.740 0.284 RESID 19 (I): CB 38.555 38.555 37.643 0.912 RESID 19 (I): H 7.701 7.701 7.934 -0.233 RESID 20 (A): N 120.774 120.774 123.792 -3.018 RESID 20 (A): HA 4.271 4.271 4.027 0.244 RESID 20 (A): CA 53.551 53.551 55.132 -1.581 RESID 20 (A): CB 19.883 19.883 18.166 1.717 RESID 20 (A): H 8.086 8.086 7.561 0.525 RESID 21 (I): N 117.619 117.619 118.361 -0.742 RESID 21 (I): HA 4.224 4.224 3.862 0.362 RESID 21 (I): CA 62.626 62.626 67.110 -4.484 RESID 21 (I): CB 36.834 36.834 35.750 1.084 RESID 21 (I): H 8.056 8.056 8.243 -0.187 RESID 22 (P): HA 4.384 4.384 4.249 0.135 RESID 22 (P): CA 65.209 65.209 65.988 -0.779 RESID 22 (P): CB 31.528 31.528 31.002 0.526 RESID 23 (Q): N 115.494 115.494 118.668 -3.174 RESID 23 (Q): HA 4.200 4.200 4.109 0.091 RESID 23 (Q): C 176.898 176.898 178.707 -1.809 RESID 23 (Q): CA 57.426 57.426 59.064 -1.638 RESID 23 (Q): CB 28.037 28.037 28.741 -0.704 RESID 23 (Q): H 8.123 8.123 7.945 0.178 RESID 24 (F): N 118.541 118.541 119.482 -0.941 RESID 24 (F): HA 4.672 4.672 4.623 0.049 RESID 24 (F): C 176.494 176.494 177.209 -0.715 RESID 24 (F): CA 58.317 58.317 59.314 -0.997 RESID 24 (F): CB 38.912 38.912 39.927 -1.015 RESID 24 (F): H 8.068 8.068 8.439 -0.371 RESID 25 (S): N 115.228 115.228 116.882 -1.654 RESID 25 (S): HA 4.278 4.278 3.932 0.346 RESID 25 (S): C 175.308 175.308 176.608 -1.300 RESID 25 (S): CA 60.288 60.288 62.084 -1.796 RESID 25 (S): CB 63.278 63.278 63.127 0.151 RESID 25 (S): H 8.081 8.081 8.638 -0.557 RESID 26 (A): N 123.792 123.792 122.573 1.219 RESID 26 (A): HA 4.196 4.196 4.108 0.088 RESID 26 (A): C 178.387 178.387 179.132 -0.745 RESID 26 (A): CA 53.649 53.649 54.629 -0.980 RESID 26 (A): CB 18.468 18.468 18.113 0.355 RESID 26 (A): H 8.151 8.151 7.942 0.209 RESID 27 (Y): N 116.956 116.956 120.216 -3.260 RESID 27 (Y): HA 4.380 4.380 4.093 0.287 RESID 27 (Y): C 176.090 176.090 177.615 -1.525 RESID 27 (Y): CA 58.961 58.961 61.425 -2.464 RESID 27 (Y): CB 38.370 38.370 38.460 -0.090 RESID 27 (Y): H 7.830 7.830 7.585 0.245 RESID 28 (R): N 119.962 119.962 117.857 2.105 RESID 28 (R): HA 4.134 4.134 3.789 0.345 RESID 28 (R): C 176.595 176.595 178.844 -2.249 RESID 28 (R): CA 57.237 57.237 59.058 -1.821 RESID 28 (R): CB 30.472 30.472 29.837 0.635 RESID 28 (R): H 7.814 7.814 7.901 -0.087 RESID 29 (V): N 118.483 118.483 119.895 -1.412 RESID 29 (V): HA 3.966 3.966 3.713 0.253 RESID 29 (V): C 176.545 176.545 177.363 -0.818 RESID 29 (V): CA 63.457 63.457 66.213 -2.756 RESID 29 (V): CB 32.216 32.216 31.265 0.951 RESID 29 (V): H 7.819 7.819 7.781 0.038 RESID 30 (K): N 122.256 122.256 119.085 3.171 RESID 30 (K): HA 4.199 4.199 4.037 0.162 RESID 30 (K): CA 57.014 57.014 59.410 -2.396 RESID 30 (K): CB 32.637 32.637 31.950 0.687 RESID 30 (K): H 7.962 7.962 7.862 0.100 RESID 31 (A): N 122.625 122.625 121.979 0.646 RESID 31 (A): HA 4.208 4.208 4.063 0.145 RESID 31 (A): C 177.680 177.680 179.185 -1.505 RESID 31 (A): CA 52.849 52.849 54.334 -1.485 RESID 31 (A): CB 19.030 19.030 17.954 1.076 RESID 31 (A): H 8.053 8.053 7.936 0.117 RESID 32 (Y): N 118.444 118.444 118.816 -0.372 RESID 32 (Y): HA 4.448 4.448 4.241 0.207 RESID 32 (Y): C 175.686 175.686 176.616 -0.930 RESID 32 (Y): CA 58.576 58.576 60.548 -1.972 RESID 32 (Y): CB 38.471 38.471 38.645 -0.174 RESID 32 (Y): H 8.016 8.016 7.879 0.137 RESID 33 (N): N 119.421 119.421 117.324 2.097 RESID 33 (N): HA 4.653 4.653 4.570 0.083 RESID 33 (N): C 175.510 175.510 176.746 -1.236 RESID 33 (N): CA 53.558 53.558 55.328 -1.770 RESID 33 (N): CB 38.791 38.791 38.697 0.094 RESID 33 (N): H 8.174 8.174 7.860 0.314 RESID 34 (S): N 116.151 116.151 117.012 -0.861 RESID 34 (S): HA 4.359 4.359 4.265 0.094 RESID 34 (S): C 174.727 174.727 176.190 -1.463 RESID 34 (S): CA 59.127 59.127 61.558 -2.431 RESID 34 (S): CB 63.582 63.582 63.070 0.512 RESID 34 (S): H 8.143 8.143 8.221 -0.078 RESID 35 (A): N 125.119 125.119 123.216 1.903 RESID 35 (A): HA 4.337 4.337 4.099 0.238 RESID 35 (A): C 177.807 177.807 179.198 -1.391 RESID 35 (A): CA 53.051 53.051 54.597 -1.546 RESID 35 (A): CB 18.962 18.962 18.087 0.875 RESID 35 (A): H 8.204 8.204 7.619 0.585 RESID 36 (A): N 121.508 121.508 121.693 -0.185 RESID 36 (A): HA 4.290 4.290 3.882 0.408 RESID 36 (A): C 178.059 178.059 179.551 -1.492 RESID 36 (A): CA 52.950 52.950 54.801 -1.851 RESID 36 (A): CB 19.030 19.030 17.988 1.042 RESID 36 (A): H 8.134 8.134 7.938 0.196 RESID 37 (S): N 113.501 113.501 114.128 -0.627 RESID 37 (S): HA 4.365 4.365 3.977 0.388 RESID 37 (S): C 175.384 175.384 176.937 -1.553 RESID 37 (S): CA 59.127 59.127 62.384 -3.257 RESID 37 (S): CB 63.379 63.379 62.835 0.544 RESID 37 (S): H 8.071 8.071 8.146 -0.075 RESID 38 (S): N 117.437 117.437 116.181 1.256 RESID 38 (S): HA 4.371 4.371 4.219 0.152 RESID 38 (S): C 174.828 174.828 176.408 -1.580 RESID 38 (S): CA 59.485 59.485 60.813 -1.328 RESID 38 (S): CB 63.379 63.379 63.016 0.363 RESID 38 (S): H 8.170 8.170 7.911 0.259 RESID 39 (D): N 121.556 121.556 123.221 -1.665 RESID 39 (D): HA 4.596 4.596 4.395 0.201 RESID 39 (D): C 177.226 177.226 178.475 -1.249 RESID 39 (D): CA 55.191 55.191 57.118 -1.927 RESID 39 (D): CB 40.395 40.395 40.903 -0.507 RESID 39 (D): H 8.216 8.216 7.846 0.370 RESID 40 (L): N 121.423 121.423 118.841 2.582 RESID 40 (L): HA 4.182 4.182 4.078 0.104 RESID 40 (L): C 178.109 178.109 179.016 -0.907 RESID 40 (L): CA 56.702 56.702 57.349 -0.647 RESID 40 (L): CB 41.508 41.508 41.739 -0.230 RESID 40 (L): H 8.265 8.265 7.886 0.379 RESID 41 (R): N 119.425 119.425 119.692 -0.267 RESID 41 (R): HA 4.060 4.060 3.981 0.079 RESID 41 (R): C 178.160 178.160 178.301 -0.141 RESID 41 (R): CA 58.926 58.926 59.386 -0.460 RESID 41 (R): CB 29.763 29.763 30.008 -0.245 RESID 41 (R): H 8.109 8.109 8.157 -0.048 RESID 42 (N): N 117.770 117.770 118.811 -1.041 RESID 42 (N): HA 4.623 4.623 4.480 0.143 RESID 42 (N): C 177.049 177.049 177.782 -0.733 RESID 42 (N): CA 54.671 54.671 56.420 -1.749 RESID 42 (N): CB 37.965 37.965 38.534 -0.569 RESID 42 (N): H 8.239 8.239 8.012 0.227 RESID 43 (L): N 122.159 122.159 120.102 2.057 RESID 43 (L): HA 4.158 4.158 4.077 0.081 RESID 43 (L): C 177.504 177.504 178.966 -1.462 RESID 43 (L): CA 57.507 57.507 57.502 0.005 RESID 43 (L): CB 41.739 41.739 41.858 -0.119 RESID 43 (L): H 8.048 8.048 7.776 0.272 RESID 44 (K): N 119.015 119.015 119.279 -0.264 RESID 44 (K): HA 3.896 3.896 4.110 -0.214 RESID 44 (K): C 178.059 178.059 178.637 -0.578 RESID 44 (K): CA 60.139 60.139 58.453 1.686 RESID 44 (K): CB 32.396 32.396 31.681 0.715 RESID 44 (K): H 8.212 8.212 7.703 0.509 RESID 45 (T): N 113.770 113.770 115.090 -1.320 RESID 45 (T): HA 4.032 4.032 4.157 -0.125 RESID 45 (T): C 176.469 176.469 176.301 0.168 RESID 45 (T): CA 65.303 65.303 65.684 -0.381 RESID 45 (T): CB 68.645 68.645 68.623 0.022 RESID 45 (T): H 8.080 8.080 8.086 -0.006 RESID 46 (A): N 124.926 124.926 123.596 1.330 RESID 46 (A): HA 4.173 4.173 4.220 -0.047 RESID 46 (A): C 179.977 179.977 179.236 0.741 RESID 46 (A): CA 54.880 54.880 54.684 0.196 RESID 46 (A): CB 18.228 18.228 18.156 0.072 RESID 46 (A): H 8.048 8.048 7.627 0.421 RESID 47 (L): N 118.030 118.030 120.431 -2.401 RESID 47 (L): HA 4.088 4.088 3.983 0.105 RESID 47 (L): C 177.832 177.832 178.685 -0.853 RESID 47 (L): CA 57.388 57.388 57.985 -0.597 RESID 47 (L): CB 41.812 41.812 41.690 0.122 RESID 47 (L): H 8.257 8.257 7.719 0.538 RESID 48 (E): N 117.324 117.324 117.511 -0.187 RESID 48 (E): HA 4.053 4.053 4.082 -0.029 RESID 48 (E): C 178.690 178.690 179.754 -1.064 RESID 48 (E): CA 58.823 58.823 59.096 -0.273 RESID 48 (E): CB 28.649 28.649 28.799 -0.150 RESID 48 (E): H 8.282 8.282 8.137 0.145 RESID 49 (S): N 114.057 114.057 115.511 -1.454 RESID 49 (S): HA 4.330 4.330 4.238 0.092 RESID 49 (S): C 175.283 175.283 176.537 -1.254 RESID 49 (S): CA 60.589 60.589 61.118 -0.529 RESID 49 (S): CB 63.076 63.076 62.926 0.150 RESID 49 (S): H 8.059 8.059 7.700 0.359 RESID 50 (A): N 123.125 123.125 123.622 -0.497 RESID 50 (A): HA 4.150 4.150 4.244 -0.094 RESID 50 (A): C 178.034 178.034 179.258 -1.224 RESID 50 (A): CA 53.760 53.760 54.654 -0.894 RESID 50 (A): CB 18.524 18.524 18.452 0.072 RESID 50 (A): H 7.776 7.776 7.544 0.232 RESID 51 (F): N 114.586 114.586 120.162 -5.576 RESID 51 (F): HA 4.590 4.590 4.463 0.127 RESID 51 (F): C 175.560 175.560 177.215 -1.655 RESID 51 (F): CA 57.941 57.941 60.509 -2.568 RESID 51 (F): CB 39.306 39.306 39.271 0.035 RESID 51 (F): H 7.782 7.782 8.621 -0.839 RESID 52 (A): N 122.550 122.550 120.697 1.853 RESID 52 (A): HA 4.333 4.333 3.961 0.372 RESID 52 (A): C 177.529 177.529 179.146 -1.617 RESID 52 (A): CA 52.950 52.950 54.635 -1.685 RESID 52 (A): CB 19.334 19.334 18.152 1.182 RESID 52 (A): H 7.731 7.731 7.763 -0.032 RESID 53 (D): N 118.118 118.118 119.022 -0.904 RESID 53 (D): HA 4.664 4.664 4.329 0.335 RESID 53 (D): C 175.686 175.686 177.269 -1.583 RESID 53 (D): CA 53.861 53.861 57.128 -3.267 RESID 53 (D): CB 40.118 40.118 41.061 -0.943 RESID 53 (D): H 8.230 8.230 7.657 0.573 RESID 54 (D): N 119.502 119.502 116.741 2.761 RESID 54 (D): HA 4.664 4.664 4.361 0.303 RESID 54 (D): CA 53.861 53.861 56.304 -2.443 RESID 54 (D): CB 39.888 39.888 40.532 -0.644 RESID 54 (D): H 8.217 8.217 7.915 0.302 RESID 55 (Q): N 119.498 119.498 118.812 0.686 RESID 55 (Q): HA 4.323 4.323 4.274 0.049 RESID 55 (Q): C 175.712 175.712 177.399 -1.687 RESID 55 (Q): CA 55.812 55.812 57.798 -1.986 RESID 55 (Q): CB 29.358 29.358 29.461 -0.103 RESID 55 (Q): H 8.160 8.160 7.943 0.217 RESID 56 (T): N 114.937 114.937 113.828 1.109 RESID 56 (T): HA 4.217 4.217 4.316 -0.099 RESID 56 (T): C 173.642 173.642 173.911 -0.269 RESID 56 (T): CA 61.962 61.962 61.120 0.842 RESID 56 (T): CB 69.556 69.556 67.527 2.029 RESID 56 (T): H 7.999 7.999 7.733 0.266 RESID 57 (Y): N 122.914 122.914 124.088 -1.174 RESID 57 (Y): HA 4.837 4.837 4.882 -0.045 RESID 57 (Y): CA 55.439 55.439 54.083 1.356 RESID 57 (Y): CB 38.268 38.268 37.738 0.530 RESID 57 (Y): H 8.113 8.113 7.253 0.860 RESID 58 (P): HA 4.824 4.824 4.544 0.280 RESID 58 (P): CA 62.976 62.976 61.738 1.238 RESID 58 (P): CB 30.788 30.788 31.266 -0.478 RESID 59 (P): HA 4.482 4.482 4.374 0.108 RESID 59 (P): C 176.873 176.873 176.616 0.257 RESID 59 (P): CA 62.911 62.911 62.827 0.084 RESID 59 (P): CB 31.991 31.991 31.730 0.261 RESID 60 (E): N 120.610 120.610 125.075 -4.465 RESID 60 (E): HA 4.373 4.373 4.257 0.116 RESID 60 (E): C 175.459 175.459 175.867 -0.408 RESID 60 (E): CA 55.988 55.988 56.175 -0.187 RESID 60 (E): CB 29.662 29.662 29.406 0.256 RESID 60 (E): H 8.410 8.410 8.654 -0.244 N HA C CA CB H RESID 3 (L): 0.685 -0.067 0.662 0.871 -0.590 0.471 RESID 4 (I): -1.736 -0.115 -1.394 0.406 0.314 0.921 RESID 5 (E): -1.715 -0.336 -1.933 -0.008 -0.532 -0.817 RESID 6 (L): -0.539 -0.338 -0.984 -0.153 0.346 -0.010 RESID 7 (L): -3.457 -0.104 -1.048 -0.099 0.212 0.684 RESID 8 (I): -1.413 -0.097 -0.942 -0.541 -0.692 -0.047 RESID 9 (V): -0.892 -0.180 -0.188 1.058 -0.543 0.324 RESID 10 (V): -0.844 -0.112 -0.626 0.582 -0.360 0.892 RESID 11 (A): -1.728 -0.119 -0.681 0.011 -0.582 0.590 RESID 12 (I): 0.785 -0.076 -0.522 0.358 -0.306 0.079 RESID 13 (I): -1.439 -0.158 -0.960 0.513 -0.333 0.691 RESID 14 (G): -2.232 ----- -1.346 0.233 ----- 0.825 RESID 15 (I): -1.858 -0.099 -0.425 0.453 -0.206 0.790 RESID 16 (L): -1.763 0.083 -0.562 -0.236 0.437 0.251 RESID 17 (A): -1.519 -0.141 -1.012 0.136 -0.227 0.639 RESID 18 (A): -3.381 -0.057 -0.289 -0.300 -0.487 0.187 RESID 19 (I): -1.860 -0.193 -0.887 0.284 0.912 -0.233 RESID 20 (A): -3.018 0.244 ----- -1.581 1.717 0.525 RESID 21 (I): -0.742 0.362 ----- -4.484 1.084 -0.187 RESID 22 (P): ----- 0.135 ----- -0.779 0.526 ----- RESID 23 (Q): -3.174 0.091 -1.809 -1.638 -0.704 0.178 RESID 24 (F): -0.941 0.049 -0.715 -0.997 -1.015 -0.371 RESID 25 (S): -1.654 0.346 -1.300 -1.796 0.151 -0.557 RESID 26 (A): 1.219 0.088 -0.745 -0.980 0.355 0.209 RESID 27 (Y): -3.260 0.287 -1.525 -2.464 -0.090 0.245 RESID 28 (R): 2.105 0.345 -2.249 -1.821 0.635 -0.087 RESID 29 (V): -1.412 0.253 -0.818 -2.756 0.951 0.038 RESID 30 (K): 3.171 0.162 ----- -2.396 0.687 0.100 RESID 31 (A): 0.646 0.145 -1.505 -1.485 1.076 0.117 RESID 32 (Y): -0.372 0.207 -0.930 -1.972 -0.174 0.137 RESID 33 (N): 2.097 0.083 -1.236 -1.770 0.094 0.314 RESID 34 (S): -0.861 0.094 -1.463 -2.431 0.512 -0.078 RESID 35 (A): 1.903 0.238 -1.391 -1.546 0.875 0.585 RESID 36 (A): -0.185 0.408 -1.492 -1.851 1.042 0.196 RESID 37 (S): -0.627 0.388 -1.553 -3.257 0.544 -0.075 RESID 38 (S): 1.256 0.152 -1.580 -1.328 0.363 0.259 RESID 39 (D): -1.665 0.201 -1.249 -1.927 -0.507 0.370 RESID 40 (L): 2.582 0.104 -0.907 -0.647 -0.230 0.379 RESID 41 (R): -0.267 0.079 -0.141 -0.460 -0.245 -0.048 RESID 42 (N): -1.041 0.143 -0.733 -1.749 -0.569 0.227 RESID 43 (L): 2.057 0.081 -1.462 0.005 -0.119 0.272 RESID 44 (K): -0.264 -0.214 -0.578 1.686 0.715 0.509 RESID 45 (T): -1.320 -0.125 0.168 -0.381 0.022 -0.006 RESID 46 (A): 1.330 -0.047 0.741 0.196 0.072 0.421 RESID 47 (L): -2.401 0.105 -0.853 -0.597 0.122 0.538 RESID 48 (E): -0.187 -0.029 -1.064 -0.273 -0.150 0.145 RESID 49 (S): -1.454 0.092 -1.254 -0.529 0.150 0.359 RESID 50 (A): -0.497 -0.094 -1.224 -0.894 0.072 0.232 RESID 51 (F): -5.576 0.127 -1.655 -2.568 0.035 -0.839 RESID 52 (A): 1.853 0.372 -1.617 -1.685 1.182 -0.032 RESID 53 (D): -0.904 0.335 -1.583 -3.267 -0.943 0.573 RESID 54 (D): 2.761 0.303 ----- -2.443 -0.644 0.302 RESID 55 (Q): 0.686 0.049 -1.687 -1.986 -0.103 0.217 RESID 56 (T): 1.109 -0.099 -0.269 0.842 2.029 0.266 RESID 57 (Y): -1.174 -0.045 ----- 1.356 0.530 0.860 RESID 58 (P): ----- 0.280 ----- 1.238 -0.478 ----- RESID 59 (P): ----- 0.108 0.257 0.084 0.261 ----- RESID 60 (E): -4.465 0.116 -0.408 -0.187 0.256 -0.244 DATA CS_STAT_INFO N RMS: 1.975 ppm Count: 56 Average Difference: 0.715 +/- 1.858 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 60 Average Difference: -0.067 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 52 Average Difference: 0.955 +/- 0.631 ppm DATA CS_STAT_INFO CA RMS: 1.539 ppm Count: 59 Average Difference: 0.842 +/- 1.300 ppm DATA CS_STAT_INFO CB RMS: 0.658 ppm Count: 58 Average Difference: -0.146 +/- 0.647 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 56 Average Difference: -0.217 +/- 0.383 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 114.952 -2.412 RESID 2 (T): HA 4.713 4.713 4.760 -0.047 RESID 2 (T): C 174.853 174.853 175.432 -0.579 RESID 2 (T): CA 59.734 59.734 61.309 -1.575 RESID 2 (T): CB 71.378 71.378 71.657 -0.279 RESID 2 (T): H 8.189 8.189 8.168 0.021 RESID 3 (L): N 121.600 121.600 120.444 1.156 RESID 3 (L): HA 4.101 4.101 4.243 -0.142 RESID 3 (L): C 178.488 178.488 178.220 0.268 RESID 3 (L): CA 58.153 58.153 57.152 1.001 RESID 3 (L): CB 41.443 41.443 41.681 -0.238 RESID 3 (L): H 8.997 8.997 8.743 0.254 RESID 4 (I): N 116.394 116.394 120.052 -3.658 RESID 4 (I): HA 3.798 3.798 3.831 -0.033 RESID 4 (I): C 176.847 176.847 178.565 -1.718 RESID 4 (I): CA 63.784 63.784 63.740 0.044 RESID 4 (I): CB 37.077 37.077 36.325 0.751 RESID 4 (I): H 8.173 8.173 7.825 0.348 RESID 5 (E): N 118.842 118.842 119.990 -1.148 RESID 5 (E): HA 3.773 3.773 4.056 -0.283 RESID 5 (E): C 177.554 177.554 179.633 -2.079 RESID 5 (E): CA 59.598 59.598 59.406 0.192 RESID 5 (E): CB 28.852 28.852 29.219 -0.367 RESID 5 (E): H 7.394 7.394 7.814 -0.420 RESID 6 (L): N 117.867 117.867 119.784 -1.917 RESID 6 (L): HA 3.916 3.916 4.079 -0.163 RESID 6 (L): C 177.832 177.832 179.227 -1.395 RESID 6 (L): CA 58.013 58.013 57.546 0.467 RESID 6 (L): CB 41.610 41.610 41.643 -0.033 RESID 6 (L): H 7.885 7.885 7.805 0.080 RESID 7 (L): N 117.636 117.636 120.751 -3.115 RESID 7 (L): HA 3.890 3.890 3.964 -0.074 RESID 7 (L): C 178.135 178.135 178.894 -0.759 RESID 7 (L): CA 57.912 57.912 58.046 -0.134 RESID 7 (L): CB 41.467 41.467 42.034 -0.567 RESID 7 (L): H 8.328 8.328 7.724 0.604 RESID 8 (I): N 117.838 117.838 119.242 -1.404 RESID 8 (I): HA 3.569 3.569 3.614 -0.045 RESID 8 (I): C 177.150 177.150 177.858 -0.708 RESID 8 (I): CA 65.202 65.202 65.742 -0.540 RESID 8 (I): CB 37.215 37.215 37.946 -0.731 RESID 8 (I): H 8.054 8.054 7.871 0.183 RESID 9 (V): N 118.866 118.866 120.062 -1.196 RESID 9 (V): HA 3.482 3.482 3.597 -0.115 RESID 9 (V): C 177.352 177.352 177.867 -0.515 RESID 9 (V): CA 67.632 67.632 67.204 0.428 RESID 9 (V): CB 31.282 31.282 31.665 -0.383 RESID 9 (V): H 8.026 8.026 8.041 -0.015 RESID 10 (V): N 118.095 118.095 118.697 -0.602 RESID 10 (V): HA 3.443 3.443 3.639 -0.196 RESID 10 (V): C 176.948 176.948 176.665 0.283 RESID 10 (V): CA 67.134 67.134 65.189 1.945 RESID 10 (V): CB 30.978 30.978 31.727 -0.748 RESID 10 (V): H 8.399 8.399 7.934 0.465 RESID 11 (A): N 121.128 121.128 122.042 -0.914 RESID 11 (A): HA 3.921 3.921 4.067 -0.146 RESID 11 (A): C 178.816 178.816 179.519 -0.703 RESID 11 (A): CA 55.340 55.340 55.243 0.097 RESID 11 (A): CB 17.668 17.668 18.322 -0.654 RESID 11 (A): H 8.327 8.327 7.588 0.739 RESID 12 (I): N 116.336 116.336 116.495 -0.159 RESID 12 (I): HA 3.562 3.562 3.599 -0.037 RESID 12 (I): C 177.403 177.403 178.010 -0.607 RESID 12 (I): CA 65.303 65.303 64.967 0.336 RESID 12 (I): CB 37.357 37.357 37.630 -0.273 RESID 12 (I): H 8.275 8.275 7.997 0.278 RESID 13 (I): N 118.949 118.949 119.657 -0.708 RESID 13 (I): HA 3.548 3.548 3.765 -0.217 RESID 13 (I): C 177.352 177.352 178.314 -0.962 RESID 13 (I): CA 65.410 65.410 64.756 0.654 RESID 13 (I): CB 36.772 36.772 37.123 -0.351 RESID 13 (I): H 8.313 8.313 7.820 0.493 RESID 14 (G): N 106.566 106.566 109.311 -2.745 RESID 14 (G): C 174.576 174.576 176.216 -1.640 RESID 14 (G): CA 47.509 47.509 47.325 0.184 RESID 14 (G): H 8.656 8.656 7.800 0.856 RESID 15 (I): N 121.111 121.111 122.868 -1.757 RESID 15 (I): HA 3.626 3.626 3.929 -0.303 RESID 15 (I): C 177.226 177.226 177.665 -0.439 RESID 15 (I): CA 65.302 65.302 63.071 2.231 RESID 15 (I): CB 37.740 37.740 37.873 -0.133 RESID 15 (I): H 8.310 8.310 7.745 0.565 RESID 16 (L): N 117.956 117.956 120.296 -2.340 RESID 16 (L): HA 3.966 3.966 3.905 0.061 RESID 16 (L): C 178.665 178.665 179.052 -0.387 RESID 16 (L): CA 57.709 57.709 58.188 -0.479 RESID 16 (L): CB 41.500 41.500 41.018 0.482 RESID 16 (L): H 8.250 8.250 7.929 0.321 RESID 17 (A): N 119.727 119.727 121.314 -1.587 RESID 17 (A): HA 3.916 3.916 4.090 -0.174 RESID 17 (A): C 178.160 178.160 179.328 -1.168 RESID 17 (A): CA 55.059 55.059 54.898 0.161 RESID 17 (A): CB 17.853 17.853 18.026 -0.173 RESID 17 (A): H 8.640 8.640 8.324 0.316 RESID 18 (A): N 117.791 117.791 121.375 -3.584 RESID 18 (A): HA 4.040 4.040 4.098 -0.058 RESID 18 (A): C 178.841 178.841 178.838 0.003 RESID 18 (A): CA 54.446 54.446 54.818 -0.372 RESID 18 (A): CB 18.169 18.169 18.627 -0.458 RESID 18 (A): H 7.983 7.983 7.951 0.032 RESID 19 (I): N 112.844 112.844 114.326 -1.482 RESID 19 (I): HA 3.988 3.988 4.266 -0.278 RESID 19 (I): C 176.696 176.696 177.582 -0.886 RESID 19 (I): CA 63.024 63.024 62.461 0.563 RESID 19 (I): CB 38.555 38.555 37.894 0.661 RESID 19 (I): H 7.701 7.701 7.650 0.051 RESID 20 (A): N 120.774 120.774 123.835 -3.061 RESID 20 (A): HA 4.271 4.271 4.082 0.189 RESID 20 (A): CA 53.551 53.551 55.147 -1.596 RESID 20 (A): CB 19.883 19.883 18.246 1.637 RESID 20 (A): H 8.086 8.086 7.795 0.291 RESID 21 (I): N 117.619 117.619 118.511 -0.892 RESID 21 (I): HA 4.224 4.224 3.893 0.331 RESID 21 (I): CA 62.626 62.626 67.092 -4.466 RESID 21 (I): CB 36.834 36.834 35.814 1.020 RESID 21 (I): H 8.056 8.056 8.207 -0.151 RESID 22 (P): HA 4.384 4.384 4.267 0.117 RESID 22 (P): CA 65.209 65.209 66.036 -0.827 RESID 22 (P): CB 31.528 31.528 31.033 0.495 RESID 23 (Q): N 115.494 115.494 118.340 -2.846 RESID 23 (Q): HA 4.200 4.200 4.126 0.074 RESID 23 (Q): C 176.898 176.898 178.158 -1.260 RESID 23 (Q): CA 57.426 57.426 58.888 -1.462 RESID 23 (Q): CB 28.037 28.037 28.691 -0.654 RESID 23 (Q): H 8.123 8.123 7.915 0.208 RESID 24 (F): N 118.541 118.541 119.116 -0.575 RESID 24 (F): HA 4.672 4.672 4.660 0.012 RESID 24 (F): C 176.494 176.494 177.015 -0.521 RESID 24 (F): CA 58.317 58.317 59.662 -1.345 RESID 24 (F): CB 38.912 38.912 40.337 -1.425 RESID 24 (F): H 8.068 8.068 8.219 -0.151 RESID 25 (S): N 115.228 115.228 116.720 -1.492 RESID 25 (S): HA 4.278 4.278 3.918 0.360 RESID 25 (S): C 175.308 175.308 176.662 -1.354 RESID 25 (S): CA 60.288 60.288 62.014 -1.726 RESID 25 (S): CB 63.278 63.278 63.147 0.131 RESID 25 (S): H 8.081 8.081 8.668 -0.587 RESID 26 (A): N 123.792 123.792 122.537 1.255 RESID 26 (A): HA 4.196 4.196 4.084 0.112 RESID 26 (A): C 178.387 178.387 179.247 -0.860 RESID 26 (A): CA 53.649 53.649 54.824 -1.175 RESID 26 (A): CB 18.468 18.468 18.134 0.334 RESID 26 (A): H 8.151 8.151 8.039 0.112 RESID 27 (Y): N 116.956 116.956 120.359 -3.403 RESID 27 (Y): HA 4.380 4.380 4.150 0.230 RESID 27 (Y): C 176.090 176.090 177.054 -0.964 RESID 27 (Y): CA 58.961 58.961 60.971 -2.010 RESID 27 (Y): CB 38.370 38.370 38.491 -0.121 RESID 27 (Y): H 7.830 7.830 7.410 0.420 RESID 28 (R): N 119.962 119.962 118.414 1.548 RESID 28 (R): HA 4.134 4.134 3.727 0.407 RESID 28 (R): C 176.595 176.595 178.690 -2.095 RESID 28 (R): CA 57.237 57.237 58.819 -1.582 RESID 28 (R): CB 30.472 30.472 29.469 1.003 RESID 28 (R): H 7.814 7.814 7.957 -0.143 RESID 29 (V): N 118.483 118.483 121.318 -2.835 RESID 29 (V): HA 3.966 3.966 3.725 0.241 RESID 29 (V): C 176.545 176.545 177.306 -0.761 RESID 29 (V): CA 63.457 63.457 65.994 -2.537 RESID 29 (V): CB 32.216 32.216 31.479 0.737 RESID 29 (V): H 7.819 7.819 7.805 0.014 RESID 30 (K): N 122.256 122.256 119.127 3.129 RESID 30 (K): HA 4.199 4.199 4.100 0.099 RESID 30 (K): CA 57.014 57.014 59.184 -2.170 RESID 30 (K): CB 32.637 32.637 31.843 0.794 RESID 30 (K): H 7.962 7.962 7.907 0.055 RESID 31 (A): N 122.625 122.625 122.533 0.092 RESID 31 (A): HA 4.208 4.208 3.938 0.270 RESID 31 (A): C 177.680 177.680 178.232 -0.552 RESID 31 (A): CA 52.849 52.849 54.645 -1.796 RESID 31 (A): CB 19.030 19.030 18.266 0.764 RESID 31 (A): H 8.053 8.053 8.003 0.050 RESID 32 (Y): N 118.444 118.444 117.660 0.784 RESID 32 (Y): HA 4.448 4.448 4.288 0.160 RESID 32 (Y): C 175.686 175.686 176.507 -0.821 RESID 32 (Y): CA 58.576 58.576 59.941 -1.365 RESID 32 (Y): CB 38.471 38.471 38.675 -0.203 RESID 32 (Y): H 8.016 8.016 7.560 0.456 RESID 33 (N): N 119.421 119.421 117.190 2.231 RESID 33 (N): HA 4.653 4.653 4.600 0.053 RESID 33 (N): C 175.510 175.510 176.766 -1.256 RESID 33 (N): CA 53.558 53.558 55.616 -2.058 RESID 33 (N): CB 38.791 38.791 39.359 -0.568 RESID 33 (N): H 8.174 8.174 8.067 0.107 RESID 34 (S): N 116.151 116.151 116.424 -0.273 RESID 34 (S): HA 4.359 4.359 4.392 -0.033 RESID 34 (S): C 174.727 174.727 175.796 -1.069 RESID 34 (S): CA 59.127 59.127 60.591 -1.464 RESID 34 (S): CB 63.582 63.582 63.302 0.280 RESID 34 (S): H 8.143 8.143 8.095 0.048 RESID 35 (A): N 125.119 125.119 123.943 1.176 RESID 35 (A): HA 4.337 4.337 4.455 -0.118 RESID 35 (A): C 177.807 177.807 179.415 -1.608 RESID 35 (A): CA 53.051 53.051 54.312 -1.262 RESID 35 (A): CB 18.962 18.962 18.428 0.534 RESID 35 (A): H 8.204 8.204 7.547 0.657 RESID 36 (A): N 121.508 121.508 120.700 0.808 RESID 36 (A): HA 4.290 4.290 4.097 0.193 RESID 36 (A): C 178.059 178.059 179.304 -1.245 RESID 36 (A): CA 52.950 52.950 54.556 -1.606 RESID 36 (A): CB 19.030 19.030 17.983 1.048 RESID 36 (A): H 8.134 8.134 7.826 0.308 RESID 37 (S): N 113.501 113.501 114.428 -0.927 RESID 37 (S): HA 4.365 4.365 4.070 0.295 RESID 37 (S): C 175.384 175.384 176.707 -1.323 RESID 37 (S): CA 59.127 59.127 61.657 -2.530 RESID 37 (S): CB 63.379 63.379 63.051 0.328 RESID 37 (S): H 8.071 8.071 7.773 0.298 RESID 38 (S): N 117.437 117.437 115.738 1.699 RESID 38 (S): HA 4.371 4.371 4.229 0.142 RESID 38 (S): C 174.828 174.828 176.713 -1.885 RESID 38 (S): CA 59.485 59.485 61.172 -1.687 RESID 38 (S): CB 63.379 63.379 63.260 0.119 RESID 38 (S): H 8.170 8.170 8.069 0.101 RESID 39 (D): N 121.556 121.556 123.505 -1.949 RESID 39 (D): HA 4.596 4.596 4.394 0.202 RESID 39 (D): C 177.226 177.226 178.122 -0.896 RESID 39 (D): CA 55.191 55.191 57.273 -2.082 RESID 39 (D): CB 40.395 40.395 40.974 -0.579 RESID 39 (D): H 8.216 8.216 7.754 0.462 RESID 40 (L): N 121.423 121.423 119.447 1.976 RESID 40 (L): HA 4.182 4.182 4.078 0.104 RESID 40 (L): C 178.109 178.109 179.154 -1.045 RESID 40 (L): CA 56.702 56.702 57.076 -0.374 RESID 40 (L): CB 41.508 41.508 41.829 -0.321 RESID 40 (L): H 8.265 8.265 7.748 0.517 RESID 41 (R): N 119.425 119.425 119.747 -0.322 RESID 41 (R): HA 4.060 4.060 4.043 0.017 RESID 41 (R): C 178.160 178.160 178.319 -0.159 RESID 41 (R): CA 58.926 58.926 58.565 0.361 RESID 41 (R): CB 29.763 29.763 29.544 0.219 RESID 41 (R): H 8.109 8.109 8.193 -0.084 RESID 42 (N): N 117.770 117.770 118.665 -0.895 RESID 42 (N): HA 4.623 4.623 4.538 0.085 RESID 42 (N): C 177.049 177.049 177.893 -0.844 RESID 42 (N): CA 54.671 54.671 56.039 -1.368 RESID 42 (N): CB 37.965 37.965 38.234 -0.269 RESID 42 (N): H 8.239 8.239 7.890 0.349 RESID 43 (L): N 122.159 122.159 119.822 2.337 RESID 43 (L): HA 4.158 4.158 4.070 0.088 RESID 43 (L): C 177.504 177.504 178.710 -1.206 RESID 43 (L): CA 57.507 57.507 57.480 0.027 RESID 43 (L): CB 41.739 41.739 41.730 0.009 RESID 43 (L): H 8.048 8.048 8.023 0.025 RESID 44 (K): N 119.015 119.015 119.673 -0.658 RESID 44 (K): HA 3.896 3.896 3.984 -0.088 RESID 44 (K): C 178.059 178.059 178.647 -0.588 RESID 44 (K): CA 60.139 60.139 59.726 0.413 RESID 44 (K): CB 32.396 32.396 32.283 0.113 RESID 44 (K): H 8.212 8.212 7.763 0.449 RESID 45 (T): N 113.770 113.770 114.990 -1.220 RESID 45 (T): HA 4.032 4.032 4.094 -0.062 RESID 45 (T): C 176.469 176.469 176.131 0.338 RESID 45 (T): CA 65.303 65.303 65.756 -0.453 RESID 45 (T): CB 68.645 68.645 68.666 -0.021 RESID 45 (T): H 8.080 8.080 8.027 0.053 RESID 46 (A): N 124.926 124.926 123.752 1.174 RESID 46 (A): HA 4.173 4.173 4.190 -0.017 RESID 46 (A): C 179.977 179.977 179.464 0.513 RESID 46 (A): CA 54.880 54.880 55.027 -0.147 RESID 46 (A): CB 18.228 18.228 18.031 0.197 RESID 46 (A): H 8.048 8.048 7.564 0.484 RESID 47 (L): N 118.030 118.030 119.524 -1.494 RESID 47 (L): HA 4.088 4.088 4.151 -0.063 RESID 47 (L): C 177.832 177.832 178.917 -1.085 RESID 47 (L): CA 57.388 57.388 57.828 -0.440 RESID 47 (L): CB 41.812 41.812 42.087 -0.275 RESID 47 (L): H 8.257 8.257 7.565 0.692 RESID 48 (E): N 117.324 117.324 119.004 -1.680 RESID 48 (E): HA 4.053 4.053 4.086 -0.033 RESID 48 (E): C 178.690 178.690 179.482 -0.792 RESID 48 (E): CA 58.823 58.823 59.381 -0.558 RESID 48 (E): CB 28.649 28.649 28.904 -0.255 RESID 48 (E): H 8.282 8.282 8.618 -0.336 RESID 49 (S): N 114.057 114.057 115.518 -1.461 RESID 49 (S): HA 4.330 4.330 4.225 0.105 RESID 49 (S): C 175.283 175.283 175.755 -0.472 RESID 49 (S): CA 60.589 60.589 61.403 -0.813 RESID 49 (S): CB 63.076 63.076 62.960 0.116 RESID 49 (S): H 8.059 8.059 7.896 0.163 RESID 50 (A): N 123.125 123.125 122.829 0.296 RESID 50 (A): HA 4.150 4.150 4.112 0.038 RESID 50 (A): C 178.034 178.034 178.690 -0.656 RESID 50 (A): CA 53.760 53.760 54.479 -0.719 RESID 50 (A): CB 18.524 18.524 18.889 -0.365 RESID 50 (A): H 7.776 7.776 7.473 0.303 RESID 51 (F): N 114.586 114.586 118.247 -3.661 RESID 51 (F): HA 4.590 4.590 5.104 -0.514 RESID 51 (F): C 175.560 175.560 178.028 -2.468 RESID 51 (F): CA 57.941 57.941 59.349 -1.408 RESID 51 (F): CB 39.306 39.306 39.440 -0.134 RESID 51 (F): H 7.782 7.782 8.247 -0.465 RESID 52 (A): N 122.550 122.550 120.816 1.734 RESID 52 (A): HA 4.333 4.333 4.241 0.092 RESID 52 (A): C 177.529 177.529 177.701 -0.172 RESID 52 (A): CA 52.950 52.950 53.930 -0.980 RESID 52 (A): CB 19.334 19.334 18.739 0.595 RESID 52 (A): H 7.731 7.731 7.991 -0.260 RESID 53 (D): N 118.118 118.118 117.406 0.712 RESID 53 (D): HA 4.664 4.664 4.740 -0.076 RESID 53 (D): C 175.686 175.686 175.755 -0.069 RESID 53 (D): CA 53.861 53.861 54.597 -0.737 RESID 53 (D): CB 40.118 40.118 43.565 -3.447 RESID 53 (D): H 8.230 8.230 7.848 0.382 RESID 54 (D): N 119.502 119.502 120.617 -1.115 RESID 54 (D): HA 4.664 4.664 4.875 -0.211 RESID 54 (D): CA 53.861 53.861 54.026 -0.165 RESID 54 (D): CB 39.888 39.888 42.434 -2.546 RESID 54 (D): H 8.217 8.217 8.116 0.101 RESID 55 (Q): N 119.498 119.498 123.273 -3.775 RESID 55 (Q): HA 4.323 4.323 4.580 -0.257 RESID 55 (Q): C 175.712 175.712 176.215 -0.503 RESID 55 (Q): CA 55.812 55.812 56.773 -0.961 RESID 55 (Q): CB 29.358 29.358 28.690 0.668 RESID 55 (Q): H 8.160 8.160 8.801 -0.641 RESID 56 (T): N 114.937 114.937 114.407 0.530 RESID 56 (T): HA 4.217 4.217 4.050 0.167 RESID 56 (T): C 173.642 173.642 174.460 -0.818 RESID 56 (T): CA 61.962 61.962 65.781 -3.819 RESID 56 (T): CB 69.556 69.556 68.725 0.831 RESID 56 (T): H 7.999 7.999 8.149 -0.150 RESID 57 (Y): N 122.914 122.914 122.342 0.572 RESID 57 (Y): HA 4.837 4.837 4.864 -0.027 RESID 57 (Y): CA 55.439 55.439 53.481 1.958 RESID 57 (Y): CB 38.268 38.268 39.354 -1.086 RESID 57 (Y): H 8.113 8.113 7.633 0.480 RESID 58 (P): HA 4.824 4.824 4.908 -0.084 RESID 58 (P): CA 62.976 62.976 61.382 1.594 RESID 58 (P): CB 30.788 30.788 32.017 -1.229 RESID 59 (P): HA 4.482 4.482 4.598 -0.116 RESID 59 (P): C 176.873 176.873 176.093 0.780 RESID 59 (P): CA 62.911 62.911 62.460 0.451 RESID 59 (P): CB 31.991 31.991 32.178 -0.187 RESID 60 (E): N 120.610 120.610 123.107 -2.497 RESID 60 (E): HA 4.373 4.373 4.392 -0.019 RESID 60 (E): C 175.459 175.459 176.158 -0.699 RESID 60 (E): CA 55.988 55.988 56.210 -0.222 RESID 60 (E): CB 29.662 29.662 29.761 -0.099 RESID 60 (E): H 8.410 8.410 8.597 -0.187 N HA C CA CB H RESID 3 (L): 1.156 -0.142 0.268 1.001 -0.238 0.254 RESID 4 (I): -3.658 -0.033 -1.718 0.044 0.751 0.348 RESID 5 (E): -1.148 -0.283 -2.079 0.192 -0.367 -0.420 RESID 6 (L): -1.917 -0.163 -1.395 0.467 -0.033 0.080 RESID 7 (L): -3.115 -0.074 -0.759 -0.134 -0.567 0.604 RESID 8 (I): -1.404 -0.045 -0.708 -0.540 -0.731 0.183 RESID 9 (V): -1.196 -0.115 -0.515 0.428 -0.383 -0.015 RESID 10 (V): -0.602 -0.196 0.283 1.945 -0.748 0.465 RESID 11 (A): -0.914 -0.146 -0.703 0.097 -0.654 0.739 RESID 12 (I): -0.159 -0.037 -0.607 0.336 -0.273 0.278 RESID 13 (I): -0.708 -0.217 -0.962 0.654 -0.351 0.493 RESID 14 (G): -2.745 ----- -1.640 0.184 ----- 0.856 RESID 15 (I): -1.757 -0.303 -0.439 2.231 -0.133 0.565 RESID 16 (L): -2.340 0.061 -0.387 -0.479 0.482 0.321 RESID 17 (A): -1.587 -0.174 -1.168 0.161 -0.173 0.316 RESID 18 (A): -3.584 -0.058 0.003 -0.372 -0.458 0.032 RESID 19 (I): -1.482 -0.278 -0.886 0.563 0.661 0.051 RESID 20 (A): -3.061 0.189 ----- -1.596 1.637 0.291 RESID 21 (I): -0.892 0.331 ----- -4.466 1.020 -0.151 RESID 22 (P): ----- 0.117 ----- -0.827 0.495 ----- RESID 23 (Q): -2.846 0.074 -1.260 -1.462 -0.654 0.208 RESID 24 (F): -0.575 0.012 -0.521 -1.345 -1.425 -0.151 RESID 25 (S): -1.492 0.360 -1.354 -1.726 0.131 -0.587 RESID 26 (A): 1.255 0.112 -0.860 -1.175 0.334 0.112 RESID 27 (Y): -3.403 0.230 -0.964 -2.010 -0.121 0.420 RESID 28 (R): 1.548 0.407 -2.095 -1.582 1.003 -0.143 RESID 29 (V): -2.835 0.241 -0.761 -2.537 0.737 0.014 RESID 30 (K): 3.129 0.099 ----- -2.170 0.794 0.055 RESID 31 (A): 0.092 0.270 -0.552 -1.796 0.764 0.050 RESID 32 (Y): 0.784 0.160 -0.821 -1.365 -0.203 0.456 RESID 33 (N): 2.231 0.053 -1.256 -2.058 -0.568 0.107 RESID 34 (S): -0.273 -0.033 -1.069 -1.464 0.280 0.048 RESID 35 (A): 1.176 -0.118 -1.608 -1.262 0.534 0.657 RESID 36 (A): 0.808 0.193 -1.245 -1.606 1.048 0.308 RESID 37 (S): -0.927 0.295 -1.323 -2.530 0.328 0.298 RESID 38 (S): 1.699 0.142 -1.885 -1.687 0.119 0.101 RESID 39 (D): -1.949 0.202 -0.896 -2.082 -0.579 0.462 RESID 40 (L): 1.976 0.104 -1.045 -0.374 -0.321 0.517 RESID 41 (R): -0.322 0.017 -0.159 0.361 0.219 -0.084 RESID 42 (N): -0.895 0.085 -0.844 -1.368 -0.269 0.349 RESID 43 (L): 2.337 0.088 -1.206 0.027 0.009 0.025 RESID 44 (K): -0.658 -0.088 -0.588 0.413 0.113 0.449 RESID 45 (T): -1.220 -0.062 0.338 -0.453 -0.021 0.053 RESID 46 (A): 1.174 -0.017 0.513 -0.147 0.197 0.484 RESID 47 (L): -1.494 -0.063 -1.085 -0.440 -0.275 0.692 RESID 48 (E): -1.680 -0.033 -0.792 -0.558 -0.255 -0.336 RESID 49 (S): -1.461 0.105 -0.472 -0.813 0.116 0.163 RESID 50 (A): 0.296 0.038 -0.656 -0.719 -0.365 0.303 RESID 51 (F): -3.661 -0.514 -2.468 -1.408 -0.134 -0.465 RESID 52 (A): 1.734 0.092 -0.172 -0.980 0.595 -0.260 RESID 53 (D): 0.712 -0.076 -0.069 -0.737 -3.447 0.382 RESID 54 (D): -1.115 -0.211 ----- -0.165 -2.546 0.101 RESID 55 (Q): -3.775 -0.257 -0.503 -0.961 0.668 -0.641 RESID 56 (T): 0.530 0.167 -0.818 -3.819 0.831 -0.150 RESID 57 (Y): 0.572 -0.027 ----- 1.958 -1.086 0.480 RESID 58 (P): ----- -0.084 ----- 1.594 -1.229 ----- RESID 59 (P): ----- -0.116 0.780 0.451 -0.187 ----- RESID 60 (E): -2.497 -0.019 -0.699 -0.222 -0.099 -0.187 DATA CS_STAT_INFO N RMS: 1.907 ppm Count: 56 Average Difference: 0.796 +/- 1.748 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 60 Average Difference: -0.000 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 1.046 ppm Count: 52 Average Difference: 0.816 +/- 0.662 ppm DATA CS_STAT_INFO CA RMS: 1.441 ppm Count: 59 Average Difference: 0.676 +/- 1.284 ppm DATA CS_STAT_INFO CB RMS: 0.817 ppm Count: 58 Average Difference: 0.091 +/- 0.819 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 56 Average Difference: -0.171 +/- 0.329 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 114.065 -1.525 RESID 2 (T): HA 4.713 4.713 4.792 -0.079 RESID 2 (T): C 174.853 174.853 175.347 -0.494 RESID 2 (T): CA 59.734 59.734 61.027 -1.293 RESID 2 (T): CB 71.378 71.378 71.838 -0.460 RESID 2 (T): H 8.189 8.189 7.930 0.259 RESID 3 (L): N 121.600 121.600 122.445 -0.845 RESID 3 (L): HA 4.101 4.101 4.172 -0.071 RESID 3 (L): C 178.488 178.488 178.191 0.297 RESID 3 (L): CA 58.153 58.153 56.632 1.521 RESID 3 (L): CB 41.443 41.443 41.927 -0.484 RESID 3 (L): H 8.997 8.997 8.938 0.059 RESID 4 (I): N 116.394 116.394 119.309 -2.915 RESID 4 (I): HA 3.798 3.798 4.038 -0.240 RESID 4 (I): C 176.847 176.847 178.318 -1.471 RESID 4 (I): CA 63.784 63.784 63.263 0.521 RESID 4 (I): CB 37.077 37.077 36.701 0.376 RESID 4 (I): H 8.173 8.173 7.610 0.563 RESID 5 (E): N 118.842 118.842 121.476 -2.634 RESID 5 (E): HA 3.773 3.773 4.032 -0.259 RESID 5 (E): C 177.554 177.554 178.868 -1.314 RESID 5 (E): CA 59.598 59.598 59.500 0.098 RESID 5 (E): CB 28.852 28.852 29.364 -0.512 RESID 5 (E): H 7.394 7.394 7.873 -0.479 RESID 6 (L): N 117.867 117.867 117.719 0.148 RESID 6 (L): HA 3.916 3.916 4.177 -0.261 RESID 6 (L): C 177.832 177.832 178.666 -0.834 RESID 6 (L): CA 58.013 58.013 58.260 -0.247 RESID 6 (L): CB 41.610 41.610 41.119 0.491 RESID 6 (L): H 7.885 7.885 7.549 0.336 RESID 7 (L): N 117.636 117.636 120.860 -3.224 RESID 7 (L): HA 3.890 3.890 4.005 -0.115 RESID 7 (L): C 178.135 178.135 178.729 -0.594 RESID 7 (L): CA 57.912 57.912 57.878 0.034 RESID 7 (L): CB 41.467 41.467 41.758 -0.291 RESID 7 (L): H 8.328 8.328 7.411 0.917 RESID 8 (I): N 117.838 117.838 118.901 -1.063 RESID 8 (I): HA 3.569 3.569 3.601 -0.032 RESID 8 (I): C 177.150 177.150 177.939 -0.789 RESID 8 (I): CA 65.202 65.202 65.686 -0.484 RESID 8 (I): CB 37.215 37.215 37.807 -0.592 RESID 8 (I): H 8.054 8.054 7.683 0.371 RESID 9 (V): N 118.866 118.866 120.745 -1.879 RESID 9 (V): HA 3.482 3.482 3.506 -0.024 RESID 9 (V): C 177.352 177.352 177.978 -0.626 RESID 9 (V): CA 67.632 67.632 67.250 0.382 RESID 9 (V): CB 31.282 31.282 31.527 -0.245 RESID 9 (V): H 8.026 8.026 8.184 -0.158 RESID 10 (V): N 118.095 118.095 118.858 -0.763 RESID 10 (V): HA 3.443 3.443 3.597 -0.154 RESID 10 (V): C 176.948 176.948 177.879 -0.931 RESID 10 (V): CA 67.134 67.134 66.228 0.906 RESID 10 (V): CB 30.978 30.978 31.344 -0.366 RESID 10 (V): H 8.399 8.399 8.054 0.345 RESID 11 (A): N 121.128 121.128 123.113 -1.985 RESID 11 (A): HA 3.921 3.921 4.064 -0.143 RESID 11 (A): C 178.816 178.816 179.394 -0.578 RESID 11 (A): CA 55.340 55.340 55.339 0.001 RESID 11 (A): CB 17.668 17.668 18.267 -0.599 RESID 11 (A): H 8.327 8.327 7.704 0.623 RESID 12 (I): N 116.336 116.336 115.619 0.717 RESID 12 (I): HA 3.562 3.562 3.690 -0.128 RESID 12 (I): C 177.403 177.403 178.037 -0.634 RESID 12 (I): CA 65.303 65.303 64.824 0.479 RESID 12 (I): CB 37.357 37.357 37.767 -0.410 RESID 12 (I): H 8.275 8.275 8.011 0.264 RESID 13 (I): N 118.949 118.949 120.424 -1.475 RESID 13 (I): HA 3.548 3.548 3.744 -0.196 RESID 13 (I): C 177.352 177.352 178.219 -0.867 RESID 13 (I): CA 65.410 65.410 65.066 0.344 RESID 13 (I): CB 36.772 36.772 37.197 -0.425 RESID 13 (I): H 8.313 8.313 8.227 0.086 RESID 14 (G): N 106.566 106.566 108.703 -2.137 RESID 14 (G): C 174.576 174.576 176.007 -1.431 RESID 14 (G): CA 47.509 47.509 47.255 0.254 RESID 14 (G): H 8.656 8.656 7.822 0.834 RESID 15 (I): N 121.111 121.111 123.028 -1.917 RESID 15 (I): HA 3.626 3.626 3.723 -0.097 RESID 15 (I): C 177.226 177.226 177.650 -0.424 RESID 15 (I): CA 65.302 65.302 64.901 0.401 RESID 15 (I): CB 37.740 37.740 37.994 -0.254 RESID 15 (I): H 8.310 8.310 7.603 0.707 RESID 16 (L): N 117.956 117.956 119.718 -1.762 RESID 16 (L): HA 3.966 3.966 3.885 0.081 RESID 16 (L): C 178.665 178.665 179.216 -0.551 RESID 16 (L): CA 57.709 57.709 58.044 -0.335 RESID 16 (L): CB 41.500 41.500 41.135 0.365 RESID 16 (L): H 8.250 8.250 7.959 0.291 RESID 17 (A): N 119.727 119.727 120.972 -1.245 RESID 17 (A): HA 3.916 3.916 4.119 -0.203 RESID 17 (A): C 178.160 178.160 179.236 -1.076 RESID 17 (A): CA 55.059 55.059 54.938 0.121 RESID 17 (A): CB 17.853 17.853 18.123 -0.270 RESID 17 (A): H 8.640 8.640 8.116 0.524 RESID 18 (A): N 117.791 117.791 121.236 -3.445 RESID 18 (A): HA 4.040 4.040 4.100 -0.060 RESID 18 (A): C 178.841 178.841 179.051 -0.210 RESID 18 (A): CA 54.446 54.446 54.752 -0.306 RESID 18 (A): CB 18.169 18.169 18.627 -0.458 RESID 18 (A): H 7.983 7.983 7.830 0.153 RESID 19 (I): N 112.844 112.844 114.855 -2.011 RESID 19 (I): HA 3.988 3.988 4.144 -0.156 RESID 19 (I): C 176.696 176.696 177.514 -0.818 RESID 19 (I): CA 63.024 63.024 62.622 0.402 RESID 19 (I): CB 38.555 38.555 37.643 0.912 RESID 19 (I): H 7.701 7.701 7.765 -0.064 RESID 20 (A): N 120.774 120.774 123.833 -3.059 RESID 20 (A): HA 4.271 4.271 3.920 0.351 RESID 20 (A): CA 53.551 53.551 55.182 -1.631 RESID 20 (A): CB 19.883 19.883 18.372 1.511 RESID 20 (A): H 8.086 8.086 7.582 0.504 RESID 21 (I): N 117.619 117.619 118.364 -0.745 RESID 21 (I): HA 4.224 4.224 3.845 0.379 RESID 21 (I): CA 62.626 62.626 67.134 -4.508 RESID 21 (I): CB 36.834 36.834 35.704 1.130 RESID 21 (I): H 8.056 8.056 8.322 -0.266 RESID 22 (P): HA 4.384 4.384 4.229 0.155 RESID 22 (P): CA 65.209 65.209 65.967 -0.758 RESID 22 (P): CB 31.528 31.528 30.974 0.554 RESID 23 (Q): N 115.494 115.494 118.725 -3.231 RESID 23 (Q): HA 4.200 4.200 3.964 0.236 RESID 23 (Q): C 176.898 176.898 178.567 -1.669 RESID 23 (Q): CA 57.426 57.426 58.850 -1.424 RESID 23 (Q): CB 28.037 28.037 28.412 -0.375 RESID 23 (Q): H 8.123 8.123 7.735 0.388 RESID 24 (F): N 118.541 118.541 117.477 1.064 RESID 24 (F): HA 4.672 4.672 4.715 -0.043 RESID 24 (F): C 176.494 176.494 177.753 -1.259 RESID 24 (F): CA 58.317 58.317 59.142 -0.825 RESID 24 (F): CB 38.912 38.912 39.405 -0.493 RESID 24 (F): H 8.068 8.068 8.254 -0.186 RESID 25 (S): N 115.228 115.228 117.089 -1.861 RESID 25 (S): HA 4.278 4.278 4.156 0.122 RESID 25 (S): C 175.308 175.308 176.598 -1.290 RESID 25 (S): CA 60.288 60.288 61.979 -1.691 RESID 25 (S): CB 63.278 63.278 63.169 0.109 RESID 25 (S): H 8.081 8.081 8.606 -0.525 RESID 26 (A): N 123.792 123.792 122.747 1.045 RESID 26 (A): HA 4.196 4.196 4.138 0.058 RESID 26 (A): C 178.387 178.387 179.344 -0.957 RESID 26 (A): CA 53.649 53.649 54.749 -1.100 RESID 26 (A): CB 18.468 18.468 18.101 0.367 RESID 26 (A): H 8.151 8.151 7.953 0.198 RESID 27 (Y): N 116.956 116.956 120.140 -3.184 RESID 27 (Y): HA 4.380 4.380 4.171 0.209 RESID 27 (Y): C 176.090 176.090 177.775 -1.685 RESID 27 (Y): CA 58.961 58.961 61.617 -2.655 RESID 27 (Y): CB 38.370 38.370 38.639 -0.269 RESID 27 (Y): H 7.830 7.830 7.586 0.244 RESID 28 (R): N 119.962 119.962 118.195 1.767 RESID 28 (R): HA 4.134 4.134 3.936 0.198 RESID 28 (R): C 176.595 176.595 178.936 -2.341 RESID 28 (R): CA 57.237 57.237 59.235 -1.998 RESID 28 (R): CB 30.472 30.472 30.206 0.266 RESID 28 (R): H 7.814 7.814 7.984 -0.170 RESID 29 (V): N 118.483 118.483 119.876 -1.393 RESID 29 (V): HA 3.966 3.966 3.736 0.230 RESID 29 (V): C 176.545 176.545 177.257 -0.712 RESID 29 (V): CA 63.457 63.457 67.245 -3.788 RESID 29 (V): CB 32.216 32.216 31.891 0.325 RESID 29 (V): H 7.819 7.819 8.237 -0.418 RESID 30 (K): N 122.256 122.256 119.613 2.643 RESID 30 (K): HA 4.199 4.199 4.214 -0.015 RESID 30 (K): CA 57.014 57.014 59.013 -1.999 RESID 30 (K): CB 32.637 32.637 31.989 0.648 RESID 30 (K): H 7.962 7.962 8.005 -0.043 RESID 31 (A): N 122.625 122.625 122.641 -0.016 RESID 31 (A): HA 4.208 4.208 4.088 0.120 RESID 31 (A): C 177.680 177.680 179.040 -1.360 RESID 31 (A): CA 52.849 52.849 54.210 -1.361 RESID 31 (A): CB 19.030 19.030 17.732 1.298 RESID 31 (A): H 8.053 8.053 7.985 0.068 RESID 32 (Y): N 118.444 118.444 120.775 -2.331 RESID 32 (Y): HA 4.448 4.448 4.027 0.421 RESID 32 (Y): C 175.686 175.686 177.423 -1.737 RESID 32 (Y): CA 58.576 58.576 61.687 -3.111 RESID 32 (Y): CB 38.471 38.471 38.404 0.067 RESID 32 (Y): H 8.016 8.016 7.932 0.084 RESID 33 (N): N 119.421 119.421 116.900 2.521 RESID 33 (N): HA 4.653 4.653 4.159 0.494 RESID 33 (N): C 175.510 175.510 177.825 -2.315 RESID 33 (N): CA 53.558 53.558 56.057 -2.499 RESID 33 (N): CB 38.791 38.791 37.757 1.034 RESID 33 (N): H 8.174 8.174 8.087 0.087 RESID 34 (S): N 116.151 116.151 116.039 0.112 RESID 34 (S): HA 4.359 4.359 4.143 0.216 RESID 34 (S): C 174.727 174.727 175.999 -1.272 RESID 34 (S): CA 59.127 59.127 61.644 -2.517 RESID 34 (S): CB 63.582 63.582 63.055 0.527 RESID 34 (S): H 8.143 8.143 7.956 0.187 RESID 35 (A): N 125.119 125.119 122.554 2.565 RESID 35 (A): HA 4.337 4.337 4.086 0.251 RESID 35 (A): C 177.807 177.807 179.522 -1.715 RESID 35 (A): CA 53.051 53.051 54.586 -1.535 RESID 35 (A): CB 18.962 18.962 18.201 0.761 RESID 35 (A): H 8.204 8.204 7.843 0.361 RESID 36 (A): N 121.508 121.508 121.388 0.120 RESID 36 (A): HA 4.290 4.290 3.947 0.343 RESID 36 (A): C 178.059 178.059 179.473 -1.414 RESID 36 (A): CA 52.950 52.950 54.910 -1.960 RESID 36 (A): CB 19.030 19.030 18.090 0.940 RESID 36 (A): H 8.134 8.134 8.131 0.003 RESID 37 (S): N 113.501 113.501 114.082 -0.581 RESID 37 (S): HA 4.365 4.365 4.053 0.312 RESID 37 (S): C 175.384 175.384 176.763 -1.379 RESID 37 (S): CA 59.127 59.127 61.551 -2.424 RESID 37 (S): CB 63.379 63.379 63.000 0.379 RESID 37 (S): H 8.071 8.071 7.844 0.227 RESID 38 (S): N 117.437 117.437 117.095 0.342 RESID 38 (S): HA 4.371 4.371 4.191 0.180 RESID 38 (S): C 174.828 174.828 176.144 -1.316 RESID 38 (S): CA 59.485 59.485 61.280 -1.795 RESID 38 (S): CB 63.379 63.379 63.145 0.234 RESID 38 (S): H 8.170 8.170 8.080 0.090 RESID 39 (D): N 121.556 121.556 123.271 -1.715 RESID 39 (D): HA 4.596 4.596 4.342 0.254 RESID 39 (D): C 177.226 177.226 178.287 -1.061 RESID 39 (D): CA 55.191 55.191 57.422 -2.231 RESID 39 (D): CB 40.395 40.395 40.867 -0.472 RESID 39 (D): H 8.216 8.216 7.692 0.524 RESID 40 (L): N 121.423 121.423 119.142 2.281 RESID 40 (L): HA 4.182 4.182 4.000 0.182 RESID 40 (L): C 178.109 178.109 179.103 -0.994 RESID 40 (L): CA 56.702 56.702 57.582 -0.880 RESID 40 (L): CB 41.508 41.508 41.740 -0.232 RESID 40 (L): H 8.265 8.265 7.980 0.285 RESID 41 (R): N 119.425 119.425 119.457 -0.032 RESID 41 (R): HA 4.060 4.060 3.879 0.181 RESID 41 (R): C 178.160 178.160 177.945 0.215 RESID 41 (R): CA 58.926 58.926 59.975 -1.049 RESID 41 (R): CB 29.763 29.763 30.118 -0.355 RESID 41 (R): H 8.109 8.109 8.089 0.020 RESID 42 (N): N 117.770 117.770 118.101 -0.331 RESID 42 (N): HA 4.623 4.623 4.459 0.164 RESID 42 (N): C 177.049 177.049 178.171 -1.122 RESID 42 (N): CA 54.671 54.671 56.146 -1.475 RESID 42 (N): CB 37.965 37.965 38.639 -0.674 RESID 42 (N): H 8.239 8.239 8.092 0.147 RESID 43 (L): N 122.159 122.159 119.962 2.197 RESID 43 (L): HA 4.158 4.158 4.051 0.107 RESID 43 (L): C 177.504 177.504 178.448 -0.944 RESID 43 (L): CA 57.507 57.507 57.602 -0.095 RESID 43 (L): CB 41.739 41.739 41.957 -0.218 RESID 43 (L): H 8.048 8.048 7.902 0.146 RESID 44 (K): N 119.015 119.015 119.533 -0.518 RESID 44 (K): HA 3.896 3.896 3.973 -0.077 RESID 44 (K): C 178.059 178.059 179.007 -0.948 RESID 44 (K): CA 60.139 60.139 59.694 0.445 RESID 44 (K): CB 32.396 32.396 32.381 0.015 RESID 44 (K): H 8.212 8.212 7.562 0.650 RESID 45 (T): N 113.770 113.770 114.075 -0.305 RESID 45 (T): HA 4.032 4.032 4.324 -0.292 RESID 45 (T): C 176.469 176.469 175.926 0.543 RESID 45 (T): CA 65.303 65.303 65.785 -0.482 RESID 45 (T): CB 68.645 68.645 68.672 -0.027 RESID 45 (T): H 8.080 8.080 8.141 -0.061 RESID 46 (A): N 124.926 124.926 123.484 1.442 RESID 46 (A): HA 4.173 4.173 4.194 -0.021 RESID 46 (A): C 179.977 179.977 179.572 0.405 RESID 46 (A): CA 54.880 54.880 55.045 -0.165 RESID 46 (A): CB 18.228 18.228 18.192 0.036 RESID 46 (A): H 8.048 8.048 7.576 0.472 RESID 47 (L): N 118.030 118.030 117.481 0.549 RESID 47 (L): HA 4.088 4.088 4.185 -0.097 RESID 47 (L): C 177.832 177.832 178.685 -0.853 RESID 47 (L): CA 57.388 57.388 57.981 -0.593 RESID 47 (L): CB 41.812 41.812 41.527 0.285 RESID 47 (L): H 8.257 8.257 7.764 0.493 RESID 48 (E): N 117.324 117.324 120.077 -2.753 RESID 48 (E): HA 4.053 4.053 4.149 -0.096 RESID 48 (E): C 178.690 178.690 179.123 -0.433 RESID 48 (E): CA 58.823 58.823 59.188 -0.365 RESID 48 (E): CB 28.649 28.649 28.932 -0.283 RESID 48 (E): H 8.282 8.282 8.630 -0.348 RESID 49 (S): N 114.057 114.057 117.522 -3.465 RESID 49 (S): HA 4.330 4.330 4.234 0.096 RESID 49 (S): C 175.283 175.283 176.533 -1.250 RESID 49 (S): CA 60.589 60.589 61.665 -1.076 RESID 49 (S): CB 63.076 63.076 62.980 0.096 RESID 49 (S): H 8.059 8.059 7.954 0.105 RESID 50 (A): N 123.125 123.125 124.433 -1.308 RESID 50 (A): HA 4.150 4.150 4.121 0.029 RESID 50 (A): C 178.034 178.034 178.875 -0.841 RESID 50 (A): CA 53.760 53.760 54.725 -0.965 RESID 50 (A): CB 18.524 18.524 18.549 -0.025 RESID 50 (A): H 7.776 7.776 7.736 0.040 RESID 51 (F): N 114.586 114.586 118.845 -4.259 RESID 51 (F): HA 4.590 4.590 4.585 0.005 RESID 51 (F): C 175.560 175.560 177.231 -1.671 RESID 51 (F): CA 57.941 57.941 59.984 -2.043 RESID 51 (F): CB 39.306 39.306 39.535 -0.229 RESID 51 (F): H 7.782 7.782 7.898 -0.116 RESID 52 (A): N 122.550 122.550 121.501 1.049 RESID 52 (A): HA 4.333 4.333 4.051 0.282 RESID 52 (A): C 177.529 177.529 178.335 -0.806 RESID 52 (A): CA 52.950 52.950 54.356 -1.406 RESID 52 (A): CB 19.334 19.334 18.471 0.863 RESID 52 (A): H 7.731 7.731 7.826 -0.095 RESID 53 (D): N 118.118 118.118 117.312 0.806 RESID 53 (D): HA 4.664 4.664 4.648 0.016 RESID 53 (D): C 175.686 175.686 175.482 0.204 RESID 53 (D): CA 53.861 53.861 53.358 0.504 RESID 53 (D): CB 40.118 40.118 42.324 -2.206 RESID 53 (D): H 8.230 8.230 7.726 0.504 RESID 54 (D): N 119.502 119.502 116.849 2.653 RESID 54 (D): HA 4.664 4.664 4.257 0.407 RESID 54 (D): CA 53.861 53.861 54.631 -0.770 RESID 54 (D): CB 39.888 39.888 41.269 -1.381 RESID 54 (D): H 8.217 8.217 7.511 0.706 RESID 55 (Q): N 119.498 119.498 123.843 -4.345 RESID 55 (Q): HA 4.323 4.323 4.244 0.079 RESID 55 (Q): C 175.712 175.712 177.098 -1.386 RESID 55 (Q): CA 55.812 55.812 57.745 -1.933 RESID 55 (Q): CB 29.358 29.358 28.783 0.575 RESID 55 (Q): H 8.160 8.160 8.819 -0.659 RESID 56 (T): N 114.937 114.937 114.888 0.049 RESID 56 (T): HA 4.217 4.217 4.115 0.102 RESID 56 (T): C 173.642 173.642 174.613 -0.971 RESID 56 (T): CA 61.962 61.962 65.034 -3.072 RESID 56 (T): CB 69.556 69.556 69.324 0.232 RESID 56 (T): H 7.999 7.999 7.881 0.118 RESID 57 (Y): N 122.914 122.914 124.905 -1.991 RESID 57 (Y): HA 4.837 4.837 4.770 0.067 RESID 57 (Y): CA 55.439 55.439 54.370 1.069 RESID 57 (Y): CB 38.268 38.268 39.388 -1.120 RESID 57 (Y): H 8.113 8.113 7.727 0.386 RESID 58 (P): HA 4.824 4.824 4.550 0.274 RESID 58 (P): CA 62.976 62.976 60.876 2.100 RESID 58 (P): CB 30.788 30.788 31.015 -0.227 RESID 59 (P): HA 4.482 4.482 4.299 0.183 RESID 59 (P): C 176.873 176.873 176.344 0.529 RESID 59 (P): CA 62.911 62.911 62.599 0.312 RESID 59 (P): CB 31.991 31.991 32.364 -0.373 RESID 60 (E): N 120.610 120.610 122.813 -2.203 RESID 60 (E): HA 4.373 4.373 4.075 0.298 RESID 60 (E): C 175.459 175.459 175.889 -0.430 RESID 60 (E): CA 55.988 55.988 57.553 -1.565 RESID 60 (E): CB 29.662 29.662 29.474 0.188 RESID 60 (E): H 8.410 8.410 8.491 -0.081 N HA C CA CB H RESID 3 (L): -0.845 -0.071 0.297 1.521 -0.484 0.059 RESID 4 (I): -2.915 -0.240 -1.471 0.521 0.376 0.563 RESID 5 (E): -2.634 -0.259 -1.314 0.098 -0.512 -0.479 RESID 6 (L): 0.148 -0.261 -0.834 -0.247 0.491 0.336 RESID 7 (L): -3.224 -0.115 -0.594 0.034 -0.291 0.917 RESID 8 (I): -1.063 -0.032 -0.789 -0.484 -0.592 0.371 RESID 9 (V): -1.879 -0.024 -0.626 0.382 -0.245 -0.158 RESID 10 (V): -0.763 -0.154 -0.931 0.906 -0.366 0.345 RESID 11 (A): -1.985 -0.143 -0.578 0.001 -0.599 0.623 RESID 12 (I): 0.717 -0.128 -0.634 0.479 -0.410 0.264 RESID 13 (I): -1.475 -0.196 -0.867 0.344 -0.425 0.086 RESID 14 (G): -2.137 ----- -1.431 0.254 ----- 0.834 RESID 15 (I): -1.917 -0.097 -0.424 0.401 -0.254 0.707 RESID 16 (L): -1.762 0.081 -0.551 -0.335 0.365 0.291 RESID 17 (A): -1.245 -0.203 -1.076 0.121 -0.270 0.524 RESID 18 (A): -3.445 -0.060 -0.210 -0.306 -0.458 0.153 RESID 19 (I): -2.011 -0.156 -0.818 0.402 0.912 -0.064 RESID 20 (A): -3.059 0.351 ----- -1.631 1.511 0.504 RESID 21 (I): -0.745 0.379 ----- -4.508 1.130 -0.266 RESID 22 (P): ----- 0.155 ----- -0.758 0.554 ----- RESID 23 (Q): -3.231 0.236 -1.669 -1.424 -0.375 0.388 RESID 24 (F): 1.064 -0.043 -1.259 -0.825 -0.493 -0.186 RESID 25 (S): -1.861 0.122 -1.290 -1.691 0.109 -0.525 RESID 26 (A): 1.045 0.058 -0.957 -1.100 0.367 0.198 RESID 27 (Y): -3.184 0.209 -1.685 -2.655 -0.269 0.244 RESID 28 (R): 1.767 0.198 -2.341 -1.998 0.266 -0.170 RESID 29 (V): -1.393 0.230 -0.712 -3.788 0.325 -0.418 RESID 30 (K): 2.643 -0.015 ----- -1.999 0.648 -0.043 RESID 31 (A): -0.016 0.120 -1.360 -1.361 1.298 0.068 RESID 32 (Y): -2.331 0.421 -1.737 -3.111 0.067 0.084 RESID 33 (N): 2.521 0.494 -2.315 -2.499 1.034 0.087 RESID 34 (S): 0.112 0.216 -1.272 -2.517 0.527 0.187 RESID 35 (A): 2.565 0.251 -1.715 -1.535 0.761 0.361 RESID 36 (A): 0.120 0.343 -1.414 -1.960 0.940 0.003 RESID 37 (S): -0.581 0.312 -1.379 -2.424 0.379 0.227 RESID 38 (S): 0.342 0.180 -1.316 -1.795 0.234 0.090 RESID 39 (D): -1.715 0.254 -1.061 -2.231 -0.472 0.524 RESID 40 (L): 2.281 0.182 -0.994 -0.880 -0.232 0.285 RESID 41 (R): -0.032 0.181 0.215 -1.049 -0.355 0.020 RESID 42 (N): -0.331 0.164 -1.122 -1.475 -0.674 0.147 RESID 43 (L): 2.197 0.107 -0.944 -0.095 -0.218 0.146 RESID 44 (K): -0.518 -0.077 -0.948 0.445 0.015 0.650 RESID 45 (T): -0.305 -0.292 0.543 -0.482 -0.027 -0.061 RESID 46 (A): 1.442 -0.021 0.405 -0.165 0.036 0.472 RESID 47 (L): 0.549 -0.097 -0.853 -0.593 0.285 0.493 RESID 48 (E): -2.753 -0.096 -0.433 -0.365 -0.283 -0.348 RESID 49 (S): -3.465 0.096 -1.250 -1.076 0.096 0.105 RESID 50 (A): -1.308 0.029 -0.841 -0.965 -0.025 0.040 RESID 51 (F): -4.259 0.005 -1.671 -2.043 -0.229 -0.116 RESID 52 (A): 1.049 0.282 -0.806 -1.406 0.863 -0.095 RESID 53 (D): 0.806 0.016 0.204 0.504 -2.206 0.504 RESID 54 (D): 2.653 0.407 ----- -0.770 -1.381 0.706 RESID 55 (Q): -4.345 0.079 -1.386 -1.933 0.575 -0.659 RESID 56 (T): 0.049 0.102 -0.971 -3.072 0.232 0.118 RESID 57 (Y): -1.991 0.067 ----- 1.069 -1.120 0.386 RESID 58 (P): ----- 0.274 ----- 2.100 -0.227 ----- RESID 59 (P): ----- 0.183 0.529 0.312 -0.373 ----- RESID 60 (E): -2.203 0.298 -0.430 -1.565 0.188 -0.081 DATA CS_STAT_INFO N RMS: 2.020 ppm Count: 56 Average Difference: 0.828 +/- 1.859 ppm DATA CS_STAT_INFO HA RMS: 0.203 ppm Count: 60 Average Difference: -0.067 +/- 0.193 ppm DATA CS_STAT_INFO C RMS: 1.117 ppm Count: 52 Average Difference: 0.915 +/- 0.647 ppm DATA CS_STAT_INFO CA RMS: 1.573 ppm Count: 59 Average Difference: 0.890 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 0.643 ppm Count: 58 Average Difference: -0.004 +/- 0.649 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 56 Average Difference: -0.173 +/- 0.340 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 118.559 -6.019 RESID 2 (T): HA 4.713 4.713 4.649 0.064 RESID 2 (T): C 174.853 174.853 175.523 -0.670 RESID 2 (T): CA 59.734 59.734 61.993 -2.260 RESID 2 (T): CB 71.378 71.378 70.533 0.845 RESID 2 (T): H 8.189 8.189 8.615 -0.426 RESID 3 (L): N 121.600 121.600 124.906 -3.306 RESID 3 (L): HA 4.101 4.101 4.169 -0.068 RESID 3 (L): C 178.488 178.488 178.704 -0.216 RESID 3 (L): CA 58.153 58.153 57.221 0.932 RESID 3 (L): CB 41.443 41.443 41.210 0.233 RESID 3 (L): H 8.997 8.997 8.938 0.059 RESID 4 (I): N 116.394 116.394 119.092 -2.698 RESID 4 (I): HA 3.798 3.798 3.802 -0.004 RESID 4 (I): C 176.847 176.847 178.362 -1.515 RESID 4 (I): CA 63.784 63.784 63.793 -0.009 RESID 4 (I): CB 37.077 37.077 36.559 0.518 RESID 4 (I): H 8.173 8.173 8.111 0.062 RESID 5 (E): N 118.842 118.842 119.979 -1.137 RESID 5 (E): HA 3.773 3.773 3.976 -0.203 RESID 5 (E): C 177.554 177.554 179.118 -1.564 RESID 5 (E): CA 59.598 59.598 59.532 0.066 RESID 5 (E): CB 28.852 28.852 29.282 -0.430 RESID 5 (E): H 7.394 7.394 7.693 -0.299 RESID 6 (L): N 117.867 117.867 119.245 -1.378 RESID 6 (L): HA 3.916 3.916 4.105 -0.189 RESID 6 (L): C 177.832 177.832 178.505 -0.673 RESID 6 (L): CA 58.013 58.013 58.273 -0.260 RESID 6 (L): CB 41.610 41.610 41.470 0.140 RESID 6 (L): H 7.885 7.885 7.413 0.472 RESID 7 (L): N 117.636 117.636 120.282 -2.646 RESID 7 (L): HA 3.890 3.890 4.079 -0.189 RESID 7 (L): C 178.135 178.135 178.850 -0.715 RESID 7 (L): CA 57.912 57.912 57.710 0.202 RESID 7 (L): CB 41.467 41.467 41.810 -0.343 RESID 7 (L): H 8.328 8.328 7.365 0.963 RESID 8 (I): N 117.838 117.838 119.670 -1.832 RESID 8 (I): HA 3.569 3.569 3.634 -0.065 RESID 8 (I): C 177.150 177.150 177.721 -0.571 RESID 8 (I): CA 65.202 65.202 65.847 -0.645 RESID 8 (I): CB 37.215 37.215 37.957 -0.742 RESID 8 (I): H 8.054 8.054 7.668 0.386 RESID 9 (V): N 118.866 118.866 120.175 -1.309 RESID 9 (V): HA 3.482 3.482 3.578 -0.096 RESID 9 (V): C 177.352 177.352 177.946 -0.594 RESID 9 (V): CA 67.632 67.632 67.241 0.391 RESID 9 (V): CB 31.282 31.282 31.611 -0.329 RESID 9 (V): H 8.026 8.026 8.163 -0.137 RESID 10 (V): N 118.095 118.095 118.748 -0.653 RESID 10 (V): HA 3.443 3.443 3.664 -0.221 RESID 10 (V): C 176.948 176.948 177.175 -0.227 RESID 10 (V): CA 67.134 67.134 65.535 1.599 RESID 10 (V): CB 30.978 30.978 31.599 -0.621 RESID 10 (V): H 8.399 8.399 8.182 0.217 RESID 11 (A): N 121.128 121.128 122.853 -1.725 RESID 11 (A): HA 3.921 3.921 4.047 -0.126 RESID 11 (A): C 178.816 178.816 179.423 -0.607 RESID 11 (A): CA 55.340 55.340 55.276 0.064 RESID 11 (A): CB 17.668 17.668 18.293 -0.625 RESID 11 (A): H 8.327 8.327 7.452 0.875 RESID 12 (I): N 116.336 116.336 115.980 0.356 RESID 12 (I): HA 3.562 3.562 3.693 -0.131 RESID 12 (I): C 177.403 177.403 177.958 -0.555 RESID 12 (I): CA 65.303 65.303 64.812 0.491 RESID 12 (I): CB 37.357 37.357 37.733 -0.376 RESID 12 (I): H 8.275 8.275 8.049 0.226 RESID 13 (I): N 118.949 118.949 120.820 -1.871 RESID 13 (I): HA 3.548 3.548 3.785 -0.237 RESID 13 (I): C 177.352 177.352 178.167 -0.815 RESID 13 (I): CA 65.410 65.410 64.281 1.129 RESID 13 (I): CB 36.772 36.772 36.797 -0.025 RESID 13 (I): H 8.313 8.313 8.112 0.201 RESID 14 (G): N 106.566 106.566 108.525 -1.959 RESID 14 (G): C 174.576 174.576 176.277 -1.701 RESID 14 (G): CA 47.509 47.509 47.358 0.151 RESID 14 (G): H 8.656 8.656 7.828 0.828 RESID 15 (I): N 121.111 121.111 122.937 -1.826 RESID 15 (I): HA 3.626 3.626 3.739 -0.113 RESID 15 (I): C 177.226 177.226 177.649 -0.423 RESID 15 (I): CA 65.302 65.302 64.852 0.450 RESID 15 (I): CB 37.740 37.740 38.010 -0.269 RESID 15 (I): H 8.310 8.310 7.449 0.861 RESID 16 (L): N 117.956 117.956 119.608 -1.652 RESID 16 (L): HA 3.966 3.966 3.900 0.066 RESID 16 (L): C 178.665 178.665 179.232 -0.567 RESID 16 (L): CA 57.709 57.709 57.870 -0.161 RESID 16 (L): CB 41.500 41.500 41.141 0.359 RESID 16 (L): H 8.250 8.250 8.095 0.155 RESID 17 (A): N 119.727 119.727 121.205 -1.478 RESID 17 (A): HA 3.916 3.916 4.083 -0.167 RESID 17 (A): C 178.160 178.160 179.185 -1.025 RESID 17 (A): CA 55.059 55.059 54.880 0.179 RESID 17 (A): CB 17.853 17.853 18.047 -0.194 RESID 17 (A): H 8.640 8.640 8.263 0.377 RESID 18 (A): N 117.791 117.791 121.447 -3.656 RESID 18 (A): HA 4.040 4.040 4.066 -0.026 RESID 18 (A): C 178.841 178.841 179.119 -0.278 RESID 18 (A): CA 54.446 54.446 54.889 -0.443 RESID 18 (A): CB 18.169 18.169 18.611 -0.442 RESID 18 (A): H 7.983 7.983 7.778 0.205 RESID 19 (I): N 112.844 112.844 114.377 -1.533 RESID 19 (I): HA 3.988 3.988 4.197 -0.209 RESID 19 (I): C 176.696 176.696 177.573 -0.877 RESID 19 (I): CA 63.024 63.024 62.694 0.330 RESID 19 (I): CB 38.555 38.555 37.697 0.858 RESID 19 (I): H 7.701 7.701 7.771 -0.070 RESID 20 (A): N 120.774 120.774 123.828 -3.054 RESID 20 (A): HA 4.271 4.271 4.045 0.226 RESID 20 (A): CA 53.551 53.551 55.158 -1.607 RESID 20 (A): CB 19.883 19.883 18.216 1.667 RESID 20 (A): H 8.086 8.086 7.535 0.551 RESID 21 (I): N 117.619 117.619 118.403 -0.784 RESID 21 (I): HA 4.224 4.224 3.983 0.241 RESID 21 (I): CA 62.626 62.626 66.024 -3.398 RESID 21 (I): CB 36.834 36.834 35.540 1.294 RESID 21 (I): H 8.056 8.056 8.135 -0.079 RESID 22 (P): HA 4.384 4.384 4.237 0.147 RESID 22 (P): CA 65.209 65.209 66.140 -0.931 RESID 22 (P): CB 31.528 31.528 31.051 0.477 RESID 23 (Q): N 115.494 115.494 118.594 -3.100 RESID 23 (Q): HA 4.200 4.200 4.105 0.095 RESID 23 (Q): C 176.898 176.898 178.595 -1.697 RESID 23 (Q): CA 57.426 57.426 59.018 -1.592 RESID 23 (Q): CB 28.037 28.037 28.656 -0.619 RESID 23 (Q): H 8.123 8.123 7.938 0.185 RESID 24 (F): N 118.541 118.541 120.019 -1.478 RESID 24 (F): HA 4.672 4.672 4.447 0.225 RESID 24 (F): C 176.494 176.494 177.244 -0.750 RESID 24 (F): CA 58.317 58.317 60.153 -1.836 RESID 24 (F): CB 38.912 38.912 39.527 -0.615 RESID 24 (F): H 8.068 8.068 8.327 -0.259 RESID 25 (S): N 115.228 115.228 116.506 -1.278 RESID 25 (S): HA 4.278 4.278 3.910 0.368 RESID 25 (S): C 175.308 175.308 176.603 -1.295 RESID 25 (S): CA 60.288 60.288 62.028 -1.740 RESID 25 (S): CB 63.278 63.278 63.174 0.104 RESID 25 (S): H 8.081 8.081 8.631 -0.550 RESID 26 (A): N 123.792 123.792 122.578 1.214 RESID 26 (A): HA 4.196 4.196 4.090 0.106 RESID 26 (A): C 178.387 178.387 179.477 -1.090 RESID 26 (A): CA 53.649 53.649 54.805 -1.156 RESID 26 (A): CB 18.468 18.468 18.148 0.320 RESID 26 (A): H 8.151 8.151 8.038 0.113 RESID 27 (Y): N 116.956 116.956 120.106 -3.150 RESID 27 (Y): HA 4.380 4.380 4.190 0.190 RESID 27 (Y): C 176.090 176.090 177.390 -1.300 RESID 27 (Y): CA 58.961 58.961 61.479 -2.518 RESID 27 (Y): CB 38.370 38.370 38.828 -0.458 RESID 27 (Y): H 7.830 7.830 7.618 0.212 RESID 28 (R): N 119.962 119.962 118.888 1.074 RESID 28 (R): HA 4.134 4.134 3.941 0.193 RESID 28 (R): C 176.595 176.595 178.536 -1.941 RESID 28 (R): CA 57.237 57.237 58.823 -1.586 RESID 28 (R): CB 30.472 30.472 29.605 0.867 RESID 28 (R): H 7.814 7.814 7.913 -0.099 RESID 29 (V): N 118.483 118.483 122.083 -3.600 RESID 29 (V): HA 3.966 3.966 3.673 0.293 RESID 29 (V): C 176.545 176.545 177.142 -0.597 RESID 29 (V): CA 63.457 63.457 66.666 -3.209 RESID 29 (V): CB 32.216 32.216 31.781 0.435 RESID 29 (V): H 7.819 7.819 8.195 -0.376 RESID 30 (K): N 122.256 122.256 119.327 2.929 RESID 30 (K): HA 4.199 4.199 4.018 0.181 RESID 30 (K): CA 57.014 57.014 59.281 -2.267 RESID 30 (K): CB 32.637 32.637 31.742 0.895 RESID 30 (K): H 7.962 7.962 7.877 0.085 RESID 31 (A): N 122.625 122.625 123.024 -0.399 RESID 31 (A): HA 4.208 4.208 3.982 0.226 RESID 31 (A): C 177.680 177.680 179.251 -1.571 RESID 31 (A): CA 52.849 52.849 54.741 -1.892 RESID 31 (A): CB 19.030 19.030 17.847 1.183 RESID 31 (A): H 8.053 8.053 7.714 0.339 RESID 32 (Y): N 118.444 118.444 118.031 0.413 RESID 32 (Y): HA 4.448 4.448 4.355 0.093 RESID 32 (Y): C 175.686 175.686 176.374 -0.688 RESID 32 (Y): CA 58.576 58.576 59.357 -0.781 RESID 32 (Y): CB 38.471 38.471 38.515 -0.044 RESID 32 (Y): H 8.016 8.016 7.610 0.406 RESID 33 (N): N 119.421 119.421 117.607 1.814 RESID 33 (N): HA 4.653 4.653 4.476 0.177 RESID 33 (N): C 175.510 175.510 176.373 -0.863 RESID 33 (N): CA 53.558 53.558 55.832 -2.274 RESID 33 (N): CB 38.791 38.791 39.503 -0.712 RESID 33 (N): H 8.174 8.174 8.293 -0.119 RESID 34 (S): N 116.151 116.151 116.363 -0.212 RESID 34 (S): HA 4.359 4.359 4.222 0.137 RESID 34 (S): C 174.727 174.727 175.720 -0.993 RESID 34 (S): CA 59.127 59.127 61.294 -2.167 RESID 34 (S): CB 63.582 63.582 63.181 0.401 RESID 34 (S): H 8.143 8.143 8.057 0.086 RESID 35 (A): N 125.119 125.119 123.187 1.932 RESID 35 (A): HA 4.337 4.337 4.165 0.172 RESID 35 (A): C 177.807 177.807 179.269 -1.462 RESID 35 (A): CA 53.051 53.051 54.610 -1.559 RESID 35 (A): CB 18.962 18.962 17.993 0.969 RESID 35 (A): H 8.204 8.204 7.603 0.601 RESID 36 (A): N 121.508 121.508 121.087 0.421 RESID 36 (A): HA 4.290 4.290 3.972 0.318 RESID 36 (A): C 178.059 178.059 179.629 -1.570 RESID 36 (A): CA 52.950 52.950 54.730 -1.780 RESID 36 (A): CB 19.030 19.030 17.913 1.117 RESID 36 (A): H 8.134 8.134 7.998 0.136 RESID 37 (S): N 113.501 113.501 115.251 -1.750 RESID 37 (S): HA 4.365 4.365 3.987 0.378 RESID 37 (S): C 175.384 175.384 176.753 -1.369 RESID 37 (S): CA 59.127 59.127 61.922 -2.795 RESID 37 (S): CB 63.379 63.379 63.157 0.222 RESID 37 (S): H 8.071 8.071 7.930 0.141 RESID 38 (S): N 117.437 117.437 117.432 0.005 RESID 38 (S): HA 4.371 4.371 4.123 0.248 RESID 38 (S): C 174.828 174.828 176.266 -1.438 RESID 38 (S): CA 59.485 59.485 62.047 -2.562 RESID 38 (S): CB 63.379 63.379 63.083 0.296 RESID 38 (S): H 8.170 8.170 8.043 0.127 RESID 39 (D): N 121.556 121.556 123.079 -1.523 RESID 39 (D): HA 4.596 4.596 4.383 0.213 RESID 39 (D): C 177.226 177.226 178.043 -0.817 RESID 39 (D): CA 55.191 55.191 57.211 -2.020 RESID 39 (D): CB 40.395 40.395 40.876 -0.481 RESID 39 (D): H 8.216 8.216 7.976 0.240 RESID 40 (L): N 121.423 121.423 119.418 2.005 RESID 40 (L): HA 4.182 4.182 4.066 0.116 RESID 40 (L): C 178.109 178.109 179.517 -1.408 RESID 40 (L): CA 56.702 56.702 57.427 -0.725 RESID 40 (L): CB 41.508 41.508 41.766 -0.258 RESID 40 (L): H 8.265 8.265 7.578 0.687 RESID 41 (R): N 119.425 119.425 118.616 0.809 RESID 41 (R): HA 4.060 4.060 4.130 -0.070 RESID 41 (R): C 178.160 178.160 178.749 -0.589 RESID 41 (R): CA 58.926 58.926 57.635 1.291 RESID 41 (R): CB 29.763 29.763 29.186 0.577 RESID 41 (R): H 8.109 8.109 8.460 -0.351 RESID 42 (N): N 117.770 117.770 119.614 -1.844 RESID 42 (N): HA 4.623 4.623 4.551 0.072 RESID 42 (N): C 177.049 177.049 177.869 -0.820 RESID 42 (N): CA 54.671 54.671 55.975 -1.304 RESID 42 (N): CB 37.965 37.965 38.245 -0.280 RESID 42 (N): H 8.239 8.239 8.057 0.182 RESID 43 (L): N 122.159 122.159 120.112 2.047 RESID 43 (L): HA 4.158 4.158 4.054 0.104 RESID 43 (L): C 177.504 177.504 178.910 -1.406 RESID 43 (L): CA 57.507 57.507 57.764 -0.257 RESID 43 (L): CB 41.739 41.739 41.745 -0.006 RESID 43 (L): H 8.048 8.048 8.041 0.007 RESID 44 (K): N 119.015 119.015 119.395 -0.380 RESID 44 (K): HA 3.896 3.896 4.054 -0.158 RESID 44 (K): C 178.059 178.059 178.811 -0.752 RESID 44 (K): CA 60.139 60.139 58.936 1.203 RESID 44 (K): CB 32.396 32.396 31.661 0.735 RESID 44 (K): H 8.212 8.212 7.884 0.328 RESID 45 (T): N 113.770 113.770 114.881 -1.111 RESID 45 (T): HA 4.032 4.032 4.062 -0.030 RESID 45 (T): C 176.469 176.469 176.123 0.346 RESID 45 (T): CA 65.303 65.303 66.009 -0.706 RESID 45 (T): CB 68.645 68.645 68.424 0.221 RESID 45 (T): H 8.080 8.080 7.962 0.118 RESID 46 (A): N 124.926 124.926 124.616 0.310 RESID 46 (A): HA 4.173 4.173 3.998 0.175 RESID 46 (A): C 179.977 179.977 179.568 0.409 RESID 46 (A): CA 54.880 54.880 55.107 -0.227 RESID 46 (A): CB 18.228 18.228 18.275 -0.047 RESID 46 (A): H 8.048 8.048 7.551 0.497 RESID 47 (L): N 118.030 118.030 118.656 -0.626 RESID 47 (L): HA 4.088 4.088 3.844 0.244 RESID 47 (L): C 177.832 177.832 179.352 -1.520 RESID 47 (L): CA 57.388 57.388 58.153 -0.765 RESID 47 (L): CB 41.812 41.812 41.404 0.408 RESID 47 (L): H 8.257 8.257 7.761 0.496 RESID 48 (E): N 117.324 117.324 119.144 -1.820 RESID 48 (E): HA 4.053 4.053 4.134 -0.081 RESID 48 (E): C 178.690 178.690 179.853 -1.163 RESID 48 (E): CA 58.823 58.823 59.210 -0.387 RESID 48 (E): CB 28.649 28.649 28.973 -0.324 RESID 48 (E): H 8.282 8.282 8.533 -0.251 RESID 49 (S): N 114.057 114.057 115.789 -1.732 RESID 49 (S): HA 4.330 4.330 4.253 0.077 RESID 49 (S): C 175.283 175.283 176.403 -1.120 RESID 49 (S): CA 60.589 60.589 60.732 -0.143 RESID 49 (S): CB 63.076 63.076 63.091 -0.015 RESID 49 (S): H 8.059 8.059 8.138 -0.079 RESID 50 (A): N 123.125 123.125 125.188 -2.063 RESID 50 (A): HA 4.150 4.150 3.993 0.157 RESID 50 (A): C 178.034 178.034 178.919 -0.885 RESID 50 (A): CA 53.760 53.760 54.783 -1.023 RESID 50 (A): CB 18.524 18.524 18.176 0.348 RESID 50 (A): H 7.776 7.776 7.333 0.443 RESID 51 (F): N 114.586 114.586 116.680 -2.094 RESID 51 (F): HA 4.590 4.590 4.890 -0.300 RESID 51 (F): C 175.560 175.560 177.391 -1.831 RESID 51 (F): CA 57.941 57.941 58.995 -1.054 RESID 51 (F): CB 39.306 39.306 38.807 0.499 RESID 51 (F): H 7.782 7.782 7.957 -0.175 RESID 52 (A): N 122.550 122.550 120.595 1.955 RESID 52 (A): HA 4.333 4.333 4.280 0.053 RESID 52 (A): C 177.529 177.529 178.137 -0.608 RESID 52 (A): CA 52.950 52.950 53.835 -0.885 RESID 52 (A): CB 19.334 19.334 18.730 0.604 RESID 52 (A): H 7.731 7.731 7.656 0.075 RESID 53 (D): N 118.118 118.118 118.629 -0.511 RESID 53 (D): HA 4.664 4.664 4.619 0.045 RESID 53 (D): C 175.686 175.686 176.371 -0.685 RESID 53 (D): CA 53.861 53.861 55.690 -1.829 RESID 53 (D): CB 40.118 40.118 41.879 -1.761 RESID 53 (D): H 8.230 8.230 7.869 0.361 RESID 54 (D): N 119.502 119.502 120.364 -0.862 RESID 54 (D): HA 4.664 4.664 5.010 -0.346 RESID 54 (D): CA 53.861 53.861 53.984 -0.123 RESID 54 (D): CB 39.888 39.888 42.127 -2.239 RESID 54 (D): H 8.217 8.217 8.200 0.017 RESID 55 (Q): N 119.498 119.498 123.394 -3.896 RESID 55 (Q): HA 4.323 4.323 4.318 0.005 RESID 55 (Q): C 175.712 175.712 176.622 -0.910 RESID 55 (Q): CA 55.812 55.812 57.652 -1.840 RESID 55 (Q): CB 29.358 29.358 28.578 0.780 RESID 55 (Q): H 8.160 8.160 8.854 -0.694 RESID 56 (T): N 114.937 114.937 109.703 5.234 RESID 56 (T): HA 4.217 4.217 4.187 0.030 RESID 56 (T): C 173.642 173.642 174.748 -1.106 RESID 56 (T): CA 61.962 61.962 63.676 -1.714 RESID 56 (T): CB 69.556 69.556 68.713 0.843 RESID 56 (T): H 7.999 7.999 8.104 -0.105 RESID 57 (Y): N 122.914 122.914 123.843 -0.929 RESID 57 (Y): HA 4.837 4.837 4.802 0.035 RESID 57 (Y): CA 55.439 55.439 55.599 -0.160 RESID 57 (Y): CB 38.268 38.268 38.696 -0.428 RESID 57 (Y): H 8.113 8.113 7.632 0.481 RESID 58 (P): HA 4.824 4.824 4.776 0.048 RESID 58 (P): CA 62.976 62.976 61.440 1.536 RESID 58 (P): CB 30.788 30.788 31.594 -0.806 RESID 59 (P): HA 4.482 4.482 4.344 0.138 RESID 59 (P): C 176.873 176.873 177.422 -0.549 RESID 59 (P): CA 62.911 62.911 62.171 0.740 RESID 59 (P): CB 31.991 31.991 32.274 -0.283 RESID 60 (E): N 120.610 120.610 120.420 0.190 RESID 60 (E): HA 4.373 4.373 4.079 0.294 RESID 60 (E): C 175.459 175.459 176.099 -0.640 RESID 60 (E): CA 55.988 55.988 58.217 -2.229 RESID 60 (E): CB 29.662 29.662 29.834 -0.172 RESID 60 (E): H 8.410 8.410 8.915 -0.505 N HA C CA CB H RESID 3 (L): -3.306 -0.068 -0.216 0.932 0.233 0.059 RESID 4 (I): -2.698 -0.004 -1.515 -0.009 0.518 0.062 RESID 5 (E): -1.137 -0.203 -1.564 0.066 -0.430 -0.299 RESID 6 (L): -1.378 -0.189 -0.673 -0.260 0.140 0.472 RESID 7 (L): -2.646 -0.189 -0.715 0.202 -0.343 0.963 RESID 8 (I): -1.832 -0.065 -0.571 -0.645 -0.742 0.386 RESID 9 (V): -1.309 -0.096 -0.594 0.391 -0.329 -0.137 RESID 10 (V): -0.653 -0.221 -0.227 1.599 -0.621 0.217 RESID 11 (A): -1.725 -0.126 -0.607 0.064 -0.625 0.875 RESID 12 (I): 0.356 -0.131 -0.555 0.491 -0.376 0.226 RESID 13 (I): -1.871 -0.237 -0.815 1.129 -0.025 0.201 RESID 14 (G): -1.959 ----- -1.701 0.151 ----- 0.828 RESID 15 (I): -1.826 -0.113 -0.423 0.450 -0.269 0.861 RESID 16 (L): -1.652 0.066 -0.567 -0.161 0.359 0.155 RESID 17 (A): -1.478 -0.167 -1.025 0.179 -0.194 0.377 RESID 18 (A): -3.656 -0.026 -0.278 -0.443 -0.442 0.205 RESID 19 (I): -1.533 -0.209 -0.877 0.330 0.858 -0.070 RESID 20 (A): -3.054 0.226 ----- -1.607 1.667 0.551 RESID 21 (I): -0.784 0.241 ----- -3.398 1.294 -0.079 RESID 22 (P): ----- 0.147 ----- -0.931 0.477 ----- RESID 23 (Q): -3.100 0.095 -1.697 -1.592 -0.619 0.185 RESID 24 (F): -1.478 0.225 -0.750 -1.836 -0.615 -0.259 RESID 25 (S): -1.278 0.368 -1.295 -1.740 0.104 -0.550 RESID 26 (A): 1.214 0.106 -1.090 -1.156 0.320 0.113 RESID 27 (Y): -3.150 0.190 -1.300 -2.518 -0.458 0.212 RESID 28 (R): 1.074 0.193 -1.941 -1.586 0.867 -0.099 RESID 29 (V): -3.600 0.293 -0.597 -3.209 0.435 -0.376 RESID 30 (K): 2.929 0.181 ----- -2.267 0.895 0.085 RESID 31 (A): -0.399 0.226 -1.571 -1.892 1.183 0.339 RESID 32 (Y): 0.413 0.093 -0.688 -0.781 -0.044 0.406 RESID 33 (N): 1.814 0.177 -0.863 -2.274 -0.712 -0.119 RESID 34 (S): -0.212 0.137 -0.993 -2.167 0.401 0.086 RESID 35 (A): 1.932 0.172 -1.462 -1.559 0.969 0.601 RESID 36 (A): 0.421 0.318 -1.570 -1.780 1.117 0.136 RESID 37 (S): -1.750 0.378 -1.369 -2.795 0.222 0.141 RESID 38 (S): 0.005 0.248 -1.438 -2.562 0.296 0.127 RESID 39 (D): -1.523 0.213 -0.817 -2.020 -0.481 0.240 RESID 40 (L): 2.005 0.116 -1.408 -0.725 -0.258 0.687 RESID 41 (R): 0.809 -0.070 -0.589 1.291 0.577 -0.351 RESID 42 (N): -1.844 0.072 -0.820 -1.304 -0.280 0.182 RESID 43 (L): 2.047 0.104 -1.406 -0.257 -0.006 0.007 RESID 44 (K): -0.380 -0.158 -0.752 1.203 0.735 0.328 RESID 45 (T): -1.111 -0.030 0.346 -0.706 0.221 0.118 RESID 46 (A): 0.310 0.175 0.409 -0.227 -0.047 0.497 RESID 47 (L): -0.626 0.244 -1.520 -0.765 0.408 0.496 RESID 48 (E): -1.820 -0.081 -1.163 -0.387 -0.324 -0.251 RESID 49 (S): -1.732 0.077 -1.120 -0.143 -0.015 -0.079 RESID 50 (A): -2.063 0.157 -0.885 -1.023 0.348 0.443 RESID 51 (F): -2.094 -0.300 -1.831 -1.054 0.499 -0.175 RESID 52 (A): 1.955 0.053 -0.608 -0.885 0.604 0.075 RESID 53 (D): -0.511 0.045 -0.685 -1.829 -1.761 0.361 RESID 54 (D): -0.862 -0.346 ----- -0.123 -2.239 0.017 RESID 55 (Q): -3.896 0.005 -0.910 -1.840 0.780 -0.694 RESID 56 (T): 5.234 0.030 -1.106 -1.714 0.843 -0.105 RESID 57 (Y): -0.929 0.035 ----- -0.160 -0.428 0.481 RESID 58 (P): ----- 0.048 ----- 1.536 -0.806 ----- RESID 59 (P): ----- 0.138 -0.549 0.740 -0.283 ----- RESID 60 (E): 0.190 0.294 -0.640 -2.229 -0.172 -0.505 DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 56 Average Difference: 0.932 +/- 1.925 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 60 Average Difference: -0.047 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 1.057 ppm Count: 52 Average Difference: 0.928 +/- 0.510 ppm DATA CS_STAT_INFO CA RMS: 1.463 ppm Count: 59 Average Difference: 0.815 +/- 1.225 ppm DATA CS_STAT_INFO CB RMS: 0.703 ppm Count: 58 Average Difference: -0.074 +/- 0.706 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 56 Average Difference: -0.147 +/- 0.364 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 117.133 -4.593 RESID 2 (T): HA 4.713 4.713 4.220 0.493 RESID 2 (T): C 174.853 174.853 175.912 -1.059 RESID 2 (T): CA 59.734 59.734 62.598 -2.864 RESID 2 (T): CB 71.378 71.378 69.937 1.441 RESID 2 (T): H 8.189 8.189 7.930 0.259 RESID 3 (L): N 121.600 121.600 122.566 -0.966 RESID 3 (L): HA 4.101 4.101 3.907 0.194 RESID 3 (L): C 178.488 178.488 178.660 -0.172 RESID 3 (L): CA 58.153 58.153 57.275 0.878 RESID 3 (L): CB 41.443 41.443 41.261 0.182 RESID 3 (L): H 8.997 8.997 8.578 0.419 RESID 4 (I): N 116.394 116.394 119.590 -3.196 RESID 4 (I): HA 3.798 3.798 3.769 0.029 RESID 4 (I): C 176.847 176.847 178.467 -1.620 RESID 4 (I): CA 63.784 63.784 64.118 -0.334 RESID 4 (I): CB 37.077 37.077 36.360 0.717 RESID 4 (I): H 8.173 8.173 7.831 0.342 RESID 5 (E): N 118.842 118.842 119.648 -0.806 RESID 5 (E): HA 3.773 3.773 4.098 -0.325 RESID 5 (E): C 177.554 177.554 179.721 -2.167 RESID 5 (E): CA 59.598 59.598 59.069 0.529 RESID 5 (E): CB 28.852 28.852 29.207 -0.355 RESID 5 (E): H 7.394 7.394 7.706 -0.312 RESID 6 (L): N 117.867 117.867 120.091 -2.224 RESID 6 (L): HA 3.916 3.916 4.014 -0.098 RESID 6 (L): C 177.832 177.832 179.097 -1.265 RESID 6 (L): CA 58.013 58.013 57.562 0.451 RESID 6 (L): CB 41.610 41.610 41.560 0.050 RESID 6 (L): H 7.885 7.885 8.164 -0.279 RESID 7 (L): N 117.636 117.636 120.463 -2.827 RESID 7 (L): HA 3.890 3.890 3.984 -0.094 RESID 7 (L): C 178.135 178.135 178.809 -0.674 RESID 7 (L): CA 57.912 57.912 57.991 -0.079 RESID 7 (L): CB 41.467 41.467 41.752 -0.285 RESID 7 (L): H 8.328 8.328 7.679 0.648 RESID 8 (I): N 117.838 117.838 118.867 -1.029 RESID 8 (I): HA 3.569 3.569 3.645 -0.076 RESID 8 (I): C 177.150 177.150 177.945 -0.795 RESID 8 (I): CA 65.202 65.202 65.737 -0.535 RESID 8 (I): CB 37.215 37.215 37.830 -0.615 RESID 8 (I): H 8.054 8.054 7.986 0.068 RESID 9 (V): N 118.866 118.866 119.976 -1.110 RESID 9 (V): HA 3.482 3.482 3.688 -0.206 RESID 9 (V): C 177.352 177.352 177.533 -0.181 RESID 9 (V): CA 67.632 67.632 66.450 1.182 RESID 9 (V): CB 31.282 31.282 31.869 -0.587 RESID 9 (V): H 8.026 8.026 7.932 0.094 RESID 10 (V): N 118.095 118.095 119.314 -1.219 RESID 10 (V): HA 3.443 3.443 3.565 -0.122 RESID 10 (V): C 176.948 176.948 177.556 -0.608 RESID 10 (V): CA 67.134 67.134 66.723 0.411 RESID 10 (V): CB 30.978 30.978 31.310 -0.332 RESID 10 (V): H 8.399 8.399 7.719 0.680 RESID 11 (A): N 121.128 121.128 122.761 -1.633 RESID 11 (A): HA 3.921 3.921 4.064 -0.143 RESID 11 (A): C 178.816 178.816 179.505 -0.689 RESID 11 (A): CA 55.340 55.340 55.314 0.026 RESID 11 (A): CB 17.668 17.668 18.347 -0.679 RESID 11 (A): H 8.327 8.327 7.722 0.605 RESID 12 (I): N 116.336 116.336 116.069 0.267 RESID 12 (I): HA 3.562 3.562 3.781 -0.219 RESID 12 (I): C 177.403 177.403 177.744 -0.341 RESID 12 (I): CA 65.303 65.303 64.179 1.124 RESID 12 (I): CB 37.357 37.357 37.523 -0.166 RESID 12 (I): H 8.275 8.275 8.115 0.160 RESID 13 (I): N 118.949 118.949 120.943 -1.994 RESID 13 (I): HA 3.548 3.548 3.665 -0.117 RESID 13 (I): C 177.352 177.352 178.237 -0.885 RESID 13 (I): CA 65.410 65.410 65.262 0.148 RESID 13 (I): CB 36.772 36.772 37.081 -0.309 RESID 13 (I): H 8.313 8.313 7.832 0.481 RESID 14 (G): N 106.566 106.566 108.583 -2.017 RESID 14 (G): C 174.576 174.576 175.867 -1.291 RESID 14 (G): CA 47.509 47.509 47.298 0.211 RESID 14 (G): H 8.656 8.656 7.831 0.825 RESID 15 (I): N 121.111 121.111 122.937 -1.826 RESID 15 (I): HA 3.626 3.626 3.720 -0.094 RESID 15 (I): C 177.226 177.226 177.738 -0.512 RESID 15 (I): CA 65.302 65.302 64.791 0.511 RESID 15 (I): CB 37.740 37.740 37.965 -0.225 RESID 15 (I): H 8.310 8.310 7.432 0.878 RESID 16 (L): N 117.956 117.956 119.683 -1.727 RESID 16 (L): HA 3.966 3.966 3.900 0.066 RESID 16 (L): C 178.665 178.665 179.191 -0.526 RESID 16 (L): CA 57.709 57.709 58.002 -0.293 RESID 16 (L): CB 41.500 41.500 41.059 0.440 RESID 16 (L): H 8.250 8.250 8.183 0.067 RESID 17 (A): N 119.727 119.727 121.360 -1.633 RESID 17 (A): HA 3.916 3.916 4.073 -0.157 RESID 17 (A): C 178.160 178.160 179.336 -1.176 RESID 17 (A): CA 55.059 55.059 54.997 0.062 RESID 17 (A): CB 17.853 17.853 18.051 -0.198 RESID 17 (A): H 8.640 8.640 7.926 0.714 RESID 18 (A): N 117.791 117.791 120.933 -3.142 RESID 18 (A): HA 4.040 4.040 4.093 -0.053 RESID 18 (A): C 178.841 178.841 179.049 -0.208 RESID 18 (A): CA 54.446 54.446 54.764 -0.318 RESID 18 (A): CB 18.169 18.169 18.655 -0.486 RESID 18 (A): H 7.983 7.983 7.819 0.164 RESID 19 (I): N 112.844 112.844 114.544 -1.700 RESID 19 (I): HA 3.988 3.988 4.205 -0.217 RESID 19 (I): C 176.696 176.696 177.502 -0.806 RESID 19 (I): CA 63.024 63.024 62.584 0.440 RESID 19 (I): CB 38.555 38.555 37.805 0.750 RESID 19 (I): H 7.701 7.701 7.805 -0.104 RESID 20 (A): N 120.774 120.774 123.937 -3.163 RESID 20 (A): HA 4.271 4.271 4.169 0.102 RESID 20 (A): CA 53.551 53.551 55.276 -1.726 RESID 20 (A): CB 19.883 19.883 18.456 1.427 RESID 20 (A): H 8.086 8.086 7.708 0.378 RESID 21 (I): N 117.619 117.619 118.970 -1.351 RESID 21 (I): HA 4.224 4.224 3.905 0.319 RESID 21 (I): CA 62.626 62.626 66.362 -3.736 RESID 21 (I): CB 36.834 36.834 35.519 1.315 RESID 21 (I): H 8.056 8.056 8.183 -0.127 RESID 22 (P): HA 4.384 4.384 4.196 0.188 RESID 22 (P): CA 65.209 65.209 66.094 -0.884 RESID 22 (P): CB 31.528 31.528 31.004 0.524 RESID 23 (Q): N 115.494 115.494 118.816 -3.322 RESID 23 (Q): HA 4.200 4.200 3.958 0.242 RESID 23 (Q): C 176.898 176.898 178.660 -1.762 RESID 23 (Q): CA 57.426 57.426 58.925 -1.499 RESID 23 (Q): CB 28.037 28.037 28.463 -0.426 RESID 23 (Q): H 8.123 8.123 7.755 0.368 RESID 24 (F): N 118.541 118.541 117.423 1.118 RESID 24 (F): HA 4.672 4.672 4.693 -0.021 RESID 24 (F): C 176.494 176.494 177.961 -1.467 RESID 24 (F): CA 58.317 58.317 59.990 -1.673 RESID 24 (F): CB 38.912 38.912 39.080 -0.168 RESID 24 (F): H 8.068 8.068 8.464 -0.396 RESID 25 (S): N 115.228 115.228 117.351 -2.123 RESID 25 (S): HA 4.278 4.278 4.185 0.093 RESID 25 (S): C 175.308 175.308 176.464 -1.156 RESID 25 (S): CA 60.288 60.288 61.745 -1.457 RESID 25 (S): CB 63.278 63.278 63.012 0.266 RESID 25 (S): H 8.081 8.081 8.539 -0.458 RESID 26 (A): N 123.792 123.792 123.051 0.741 RESID 26 (A): HA 4.196 4.196 4.130 0.066 RESID 26 (A): C 178.387 178.387 179.748 -1.361 RESID 26 (A): CA 53.649 53.649 54.888 -1.238 RESID 26 (A): CB 18.468 18.468 18.166 0.302 RESID 26 (A): H 8.151 8.151 8.001 0.150 RESID 27 (Y): N 116.956 116.956 119.658 -2.702 RESID 27 (Y): HA 4.380 4.380 4.269 0.111 RESID 27 (Y): C 176.090 176.090 177.951 -1.861 RESID 27 (Y): CA 58.961 58.961 60.485 -1.524 RESID 27 (Y): CB 38.370 38.370 38.672 -0.302 RESID 27 (Y): H 7.830 7.830 7.665 0.165 RESID 28 (R): N 119.962 119.962 118.141 1.821 RESID 28 (R): HA 4.134 4.134 4.052 0.082 RESID 28 (R): C 176.595 176.595 178.847 -2.252 RESID 28 (R): CA 57.237 57.237 58.819 -1.582 RESID 28 (R): CB 30.472 30.472 30.494 -0.022 RESID 28 (R): H 7.814 7.814 8.134 -0.320 RESID 29 (V): N 118.483 118.483 119.653 -1.170 RESID 29 (V): HA 3.966 3.966 3.994 -0.028 RESID 29 (V): C 176.545 176.545 177.141 -0.596 RESID 29 (V): CA 63.457 63.457 65.477 -2.020 RESID 29 (V): CB 32.216 32.216 31.529 0.687 RESID 29 (V): H 7.819 7.819 8.491 -0.672 RESID 30 (K): N 122.256 122.256 120.900 1.356 RESID 30 (K): HA 4.199 4.199 4.202 -0.003 RESID 30 (K): CA 57.014 57.014 59.531 -2.517 RESID 30 (K): CB 32.637 32.637 31.905 0.732 RESID 30 (K): H 7.962 7.962 8.129 -0.167 RESID 31 (A): N 122.625 122.625 122.410 0.215 RESID 31 (A): HA 4.208 4.208 4.077 0.131 RESID 31 (A): C 177.680 177.680 179.297 -1.617 RESID 31 (A): CA 52.849 52.849 54.520 -1.671 RESID 31 (A): CB 19.030 19.030 17.720 1.310 RESID 31 (A): H 8.053 8.053 7.800 0.253 RESID 32 (Y): N 118.444 118.444 120.480 -2.036 RESID 32 (Y): HA 4.448 4.448 4.018 0.430 RESID 32 (Y): C 175.686 175.686 177.590 -1.904 RESID 32 (Y): CA 58.576 58.576 61.913 -3.337 RESID 32 (Y): CB 38.471 38.471 38.401 0.070 RESID 32 (Y): H 8.016 8.016 7.709 0.307 RESID 33 (N): N 119.421 119.421 117.127 2.294 RESID 33 (N): HA 4.653 4.653 4.174 0.479 RESID 33 (N): C 175.510 175.510 177.876 -2.366 RESID 33 (N): CA 53.558 53.558 56.358 -2.800 RESID 33 (N): CB 38.791 38.791 37.875 0.916 RESID 33 (N): H 8.174 8.174 8.441 -0.267 RESID 34 (S): N 116.151 116.151 115.732 0.419 RESID 34 (S): HA 4.359 4.359 4.184 0.175 RESID 34 (S): C 174.727 174.727 176.255 -1.528 RESID 34 (S): CA 59.127 59.127 61.228 -2.101 RESID 34 (S): CB 63.582 63.582 62.977 0.605 RESID 34 (S): H 8.143 8.143 8.117 0.026 RESID 35 (A): N 125.119 125.119 123.342 1.777 RESID 35 (A): HA 4.337 4.337 4.062 0.275 RESID 35 (A): C 177.807 177.807 179.339 -1.532 RESID 35 (A): CA 53.051 53.051 54.784 -1.733 RESID 35 (A): CB 18.962 18.962 18.184 0.778 RESID 35 (A): H 8.204 8.204 7.801 0.403 RESID 36 (A): N 121.508 121.508 120.713 0.795 RESID 36 (A): HA 4.290 4.290 3.908 0.382 RESID 36 (A): C 178.059 178.059 179.703 -1.644 RESID 36 (A): CA 52.950 52.950 54.890 -1.940 RESID 36 (A): CB 19.030 19.030 18.006 1.024 RESID 36 (A): H 8.134 8.134 8.028 0.106 RESID 37 (S): N 113.501 113.501 114.557 -1.056 RESID 37 (S): HA 4.365 4.365 4.008 0.357 RESID 37 (S): C 175.384 175.384 176.783 -1.399 RESID 37 (S): CA 59.127 59.127 62.196 -3.069 RESID 37 (S): CB 63.379 63.379 63.065 0.314 RESID 37 (S): H 8.071 8.071 8.051 0.020 RESID 38 (S): N 117.437 117.437 115.812 1.625 RESID 38 (S): HA 4.371 4.371 4.209 0.162 RESID 38 (S): C 174.828 174.828 176.329 -1.501 RESID 38 (S): CA 59.485 59.485 60.828 -1.343 RESID 38 (S): CB 63.379 63.379 63.208 0.172 RESID 38 (S): H 8.170 8.170 7.860 0.310 RESID 39 (D): N 121.556 121.556 122.864 -1.308 RESID 39 (D): HA 4.596 4.596 4.371 0.225 RESID 39 (D): C 177.226 177.226 177.966 -0.740 RESID 39 (D): CA 55.191 55.191 57.467 -2.276 RESID 39 (D): CB 40.395 40.395 40.877 -0.482 RESID 39 (D): H 8.216 8.216 8.048 0.168 RESID 40 (L): N 121.423 121.423 116.953 4.470 RESID 40 (L): HA 4.182 4.182 4.351 -0.169 RESID 40 (L): C 178.109 178.109 179.015 -0.906 RESID 40 (L): CA 56.702 56.702 57.527 -0.825 RESID 40 (L): CB 41.508 41.508 41.434 0.074 RESID 40 (L): H 8.265 8.265 7.558 0.707 RESID 41 (R): N 119.425 119.425 118.437 0.988 RESID 41 (R): HA 4.060 4.060 4.105 -0.045 RESID 41 (R): C 178.160 178.160 178.446 -0.286 RESID 41 (R): CA 58.926 58.926 57.663 1.263 RESID 41 (R): CB 29.763 29.763 29.550 0.212 RESID 41 (R): H 8.109 8.109 7.814 0.295 RESID 42 (N): N 117.770 117.770 119.236 -1.466 RESID 42 (N): HA 4.623 4.623 4.586 0.037 RESID 42 (N): C 177.049 177.049 177.804 -0.755 RESID 42 (N): CA 54.671 54.671 55.990 -1.319 RESID 42 (N): CB 37.965 37.965 38.318 -0.353 RESID 42 (N): H 8.239 8.239 7.925 0.314 RESID 43 (L): N 122.159 122.159 117.593 4.566 RESID 43 (L): HA 4.158 4.158 4.338 -0.180 RESID 43 (L): C 177.504 177.504 178.600 -1.096 RESID 43 (L): CA 57.507 57.507 58.249 -0.742 RESID 43 (L): CB 41.739 41.739 41.308 0.431 RESID 43 (L): H 8.048 8.048 8.219 -0.171 RESID 44 (K): N 119.015 119.015 119.978 -0.963 RESID 44 (K): HA 3.896 3.896 4.063 -0.167 RESID 44 (K): C 178.059 178.059 178.617 -0.558 RESID 44 (K): CA 60.139 60.139 59.597 0.542 RESID 44 (K): CB 32.396 32.396 32.211 0.185 RESID 44 (K): H 8.212 8.212 7.686 0.526 RESID 45 (T): N 113.770 113.770 114.523 -0.753 RESID 45 (T): HA 4.032 4.032 4.410 -0.378 RESID 45 (T): C 176.469 176.469 175.890 0.579 RESID 45 (T): CA 65.303 65.303 65.283 0.020 RESID 45 (T): CB 68.645 68.645 68.643 0.002 RESID 45 (T): H 8.080 8.080 7.750 0.330 RESID 46 (A): N 124.926 124.926 123.758 1.168 RESID 46 (A): HA 4.173 4.173 4.142 0.031 RESID 46 (A): C 179.977 179.977 179.764 0.213 RESID 46 (A): CA 54.880 54.880 55.034 -0.154 RESID 46 (A): CB 18.228 18.228 18.207 0.021 RESID 46 (A): H 8.048 8.048 7.782 0.266 RESID 47 (L): N 118.030 118.030 118.402 -0.372 RESID 47 (L): HA 4.088 4.088 4.058 0.030 RESID 47 (L): C 177.832 177.832 179.201 -1.369 RESID 47 (L): CA 57.388 57.388 57.688 -0.300 RESID 47 (L): CB 41.812 41.812 42.104 -0.292 RESID 47 (L): H 8.257 8.257 7.642 0.615 RESID 48 (E): N 117.324 117.324 118.388 -1.064 RESID 48 (E): HA 4.053 4.053 4.231 -0.178 RESID 48 (E): C 178.690 178.690 179.035 -0.345 RESID 48 (E): CA 58.823 58.823 58.781 0.042 RESID 48 (E): CB 28.649 28.649 29.248 -0.599 RESID 48 (E): H 8.282 8.282 8.549 -0.267 RESID 49 (S): N 114.057 114.057 117.203 -3.146 RESID 49 (S): HA 4.330 4.330 4.284 0.046 RESID 49 (S): C 175.283 175.283 175.832 -0.549 RESID 49 (S): CA 60.589 60.589 60.678 -0.089 RESID 49 (S): CB 63.076 63.076 63.061 0.015 RESID 49 (S): H 8.059 8.059 7.951 0.108 RESID 50 (A): N 123.125 123.125 122.078 1.047 RESID 50 (A): HA 4.150 4.150 4.152 -0.002 RESID 50 (A): C 178.034 178.034 178.101 -0.067 RESID 50 (A): CA 53.760 53.760 54.281 -0.521 RESID 50 (A): CB 18.524 18.524 19.026 -0.502 RESID 50 (A): H 7.776 7.776 7.578 0.198 RESID 51 (F): N 114.586 114.586 116.218 -1.632 RESID 51 (F): HA 4.590 4.590 4.699 -0.109 RESID 51 (F): C 175.560 175.560 176.094 -0.534 RESID 51 (F): CA 57.941 57.941 58.229 -0.288 RESID 51 (F): CB 39.306 39.306 39.891 -0.585 RESID 51 (F): H 7.782 7.782 8.051 -0.269 RESID 52 (A): N 122.550 122.550 121.142 1.408 RESID 52 (A): HA 4.333 4.333 3.897 0.436 RESID 52 (A): C 177.529 177.529 177.526 0.003 RESID 52 (A): CA 52.950 52.950 54.097 -1.147 RESID 52 (A): CB 19.334 19.334 16.527 2.807 RESID 52 (A): H 7.731 7.731 7.819 -0.088 RESID 53 (D): N 118.118 118.118 118.438 -0.320 RESID 53 (D): HA 4.664 4.664 4.613 0.051 RESID 53 (D): C 175.686 175.686 175.859 -0.173 RESID 53 (D): CA 53.861 53.861 53.493 0.368 RESID 53 (D): CB 40.118 40.118 41.712 -1.594 RESID 53 (D): H 8.230 8.230 8.303 -0.073 RESID 54 (D): N 119.502 119.502 118.927 0.575 RESID 54 (D): HA 4.664 4.664 4.379 0.285 RESID 54 (D): CA 53.861 53.861 54.658 -0.797 RESID 54 (D): CB 39.888 39.888 40.394 -0.506 RESID 54 (D): H 8.217 8.217 8.395 -0.178 RESID 55 (Q): N 119.498 119.498 117.674 1.824 RESID 55 (Q): HA 4.323 4.323 4.261 0.062 RESID 55 (Q): C 175.712 175.712 175.649 0.063 RESID 55 (Q): CA 55.812 55.812 55.866 -0.054 RESID 55 (Q): CB 29.358 29.358 28.479 0.879 RESID 55 (Q): H 8.160 8.160 8.382 -0.222 RESID 56 (T): N 114.937 114.937 114.903 0.034 RESID 56 (T): HA 4.217 4.217 3.928 0.289 RESID 56 (T): C 173.642 173.642 174.380 -0.738 RESID 56 (T): CA 61.962 61.962 64.249 -2.287 RESID 56 (T): CB 69.556 69.556 69.624 -0.068 RESID 56 (T): H 7.999 7.999 7.683 0.316 RESID 57 (Y): N 122.914 122.914 120.394 2.520 RESID 57 (Y): HA 4.837 4.837 4.834 0.003 RESID 57 (Y): CA 55.439 55.439 55.496 -0.057 RESID 57 (Y): CB 38.268 38.268 39.903 -1.635 RESID 57 (Y): H 8.113 8.113 7.786 0.327 RESID 58 (P): HA 4.824 4.824 4.437 0.387 RESID 58 (P): CA 62.976 62.976 62.238 0.738 RESID 58 (P): CB 30.788 30.788 31.853 -1.065 RESID 59 (P): HA 4.482 4.482 4.257 0.225 RESID 59 (P): C 176.873 176.873 177.153 -0.280 RESID 59 (P): CA 62.911 62.911 63.925 -1.014 RESID 59 (P): CB 31.991 31.991 31.222 0.769 RESID 60 (E): N 120.610 120.610 123.496 -2.886 RESID 60 (E): HA 4.373 4.373 4.045 0.328 RESID 60 (E): C 175.459 175.459 176.540 -1.081 RESID 60 (E): CA 55.988 55.988 58.110 -2.122 RESID 60 (E): CB 29.662 29.662 30.081 -0.419 RESID 60 (E): H 8.410 8.410 9.004 -0.594 N HA C CA CB H RESID 3 (L): -0.966 0.194 -0.172 0.878 0.182 0.419 RESID 4 (I): -3.196 0.029 -1.620 -0.334 0.717 0.342 RESID 5 (E): -0.806 -0.325 -2.167 0.529 -0.355 -0.312 RESID 6 (L): -2.224 -0.098 -1.265 0.451 0.050 -0.279 RESID 7 (L): -2.827 -0.094 -0.674 -0.079 -0.285 0.648 RESID 8 (I): -1.029 -0.076 -0.795 -0.535 -0.615 0.068 RESID 9 (V): -1.110 -0.206 -0.181 1.182 -0.587 0.094 RESID 10 (V): -1.219 -0.122 -0.608 0.411 -0.332 0.680 RESID 11 (A): -1.633 -0.143 -0.689 0.026 -0.679 0.605 RESID 12 (I): 0.267 -0.219 -0.341 1.124 -0.166 0.160 RESID 13 (I): -1.994 -0.117 -0.885 0.148 -0.309 0.481 RESID 14 (G): -2.017 ----- -1.291 0.211 ----- 0.825 RESID 15 (I): -1.826 -0.094 -0.512 0.511 -0.225 0.878 RESID 16 (L): -1.727 0.066 -0.526 -0.293 0.440 0.067 RESID 17 (A): -1.633 -0.157 -1.176 0.062 -0.198 0.714 RESID 18 (A): -3.142 -0.053 -0.208 -0.318 -0.486 0.164 RESID 19 (I): -1.700 -0.217 -0.806 0.440 0.750 -0.104 RESID 20 (A): -3.163 0.102 ----- -1.726 1.427 0.378 RESID 21 (I): -1.351 0.319 ----- -3.736 1.315 -0.127 RESID 22 (P): ----- 0.188 ----- -0.884 0.524 ----- RESID 23 (Q): -3.322 0.242 -1.762 -1.499 -0.426 0.368 RESID 24 (F): 1.118 -0.021 -1.467 -1.673 -0.168 -0.396 RESID 25 (S): -2.123 0.093 -1.156 -1.457 0.266 -0.458 RESID 26 (A): 0.741 0.066 -1.361 -1.238 0.302 0.150 RESID 27 (Y): -2.702 0.111 -1.861 -1.524 -0.302 0.165 RESID 28 (R): 1.821 0.082 -2.252 -1.582 -0.022 -0.320 RESID 29 (V): -1.170 -0.028 -0.596 -2.020 0.687 -0.672 RESID 30 (K): 1.356 -0.003 ----- -2.517 0.732 -0.167 RESID 31 (A): 0.215 0.131 -1.617 -1.671 1.310 0.253 RESID 32 (Y): -2.036 0.430 -1.904 -3.337 0.070 0.307 RESID 33 (N): 2.294 0.479 -2.366 -2.800 0.916 -0.267 RESID 34 (S): 0.419 0.175 -1.528 -2.101 0.605 0.026 RESID 35 (A): 1.777 0.275 -1.532 -1.733 0.778 0.403 RESID 36 (A): 0.795 0.382 -1.644 -1.940 1.024 0.106 RESID 37 (S): -1.056 0.357 -1.399 -3.069 0.314 0.020 RESID 38 (S): 1.625 0.162 -1.501 -1.343 0.172 0.310 RESID 39 (D): -1.308 0.225 -0.740 -2.276 -0.482 0.168 RESID 40 (L): 4.470 -0.169 -0.906 -0.825 0.074 0.707 RESID 41 (R): 0.988 -0.045 -0.286 1.263 0.212 0.295 RESID 42 (N): -1.466 0.037 -0.755 -1.319 -0.353 0.314 RESID 43 (L): 4.566 -0.180 -1.096 -0.742 0.431 -0.171 RESID 44 (K): -0.963 -0.167 -0.558 0.542 0.185 0.526 RESID 45 (T): -0.753 -0.378 0.579 0.020 0.002 0.330 RESID 46 (A): 1.168 0.031 0.213 -0.154 0.021 0.266 RESID 47 (L): -0.372 0.030 -1.369 -0.300 -0.292 0.615 RESID 48 (E): -1.064 -0.178 -0.345 0.042 -0.599 -0.267 RESID 49 (S): -3.146 0.046 -0.549 -0.089 0.015 0.108 RESID 50 (A): 1.047 -0.002 -0.067 -0.521 -0.502 0.198 RESID 51 (F): -1.632 -0.109 -0.534 -0.288 -0.585 -0.269 RESID 52 (A): 1.408 0.436 0.003 -1.147 2.807 -0.088 RESID 53 (D): -0.320 0.051 -0.173 0.368 -1.594 -0.073 RESID 54 (D): 0.575 0.285 ----- -0.797 -0.506 -0.178 RESID 55 (Q): 1.824 0.062 0.063 -0.054 0.879 -0.222 RESID 56 (T): 0.034 0.289 -0.738 -2.287 -0.068 0.316 RESID 57 (Y): 2.520 0.003 ----- -0.057 -1.635 0.327 RESID 58 (P): ----- 0.387 ----- 0.738 -1.065 ----- RESID 59 (P): ----- 0.225 -0.280 -1.014 0.769 ----- RESID 60 (E): -2.886 0.328 -1.081 -2.122 -0.419 -0.594 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 56 Average Difference: 0.597 +/- 1.936 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 60 Average Difference: -0.059 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 1.129 ppm Count: 52 Average Difference: 0.914 +/- 0.669 ppm DATA CS_STAT_INFO CA RMS: 1.445 ppm Count: 59 Average Difference: 0.802 +/- 1.212 ppm DATA CS_STAT_INFO CB RMS: 0.757 ppm Count: 58 Average Difference: -0.106 +/- 0.756 ppm DATA CS_STAT_INFO HN RMS: 0.384 ppm Count: 56 Average Difference: -0.145 +/- 0.359 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 119.102 -6.562 RESID 2 (T): HA 4.713 4.713 4.176 0.537 RESID 2 (T): C 174.853 174.853 175.430 -0.577 RESID 2 (T): CA 59.734 59.734 62.705 -2.971 RESID 2 (T): CB 71.378 71.378 69.835 1.543 RESID 2 (T): H 8.189 8.189 7.553 0.636 RESID 3 (L): N 121.600 121.600 124.987 -3.387 RESID 3 (L): HA 4.101 4.101 4.060 0.041 RESID 3 (L): C 178.488 178.488 177.918 0.570 RESID 3 (L): CA 58.153 58.153 57.665 0.488 RESID 3 (L): CB 41.443 41.443 41.590 -0.147 RESID 3 (L): H 8.997 8.997 8.659 0.338 RESID 4 (I): N 116.394 116.394 117.641 -1.247 RESID 4 (I): HA 3.798 3.798 3.737 0.061 RESID 4 (I): C 176.847 176.847 178.509 -1.662 RESID 4 (I): CA 63.784 63.784 64.126 -0.343 RESID 4 (I): CB 37.077 37.077 36.530 0.547 RESID 4 (I): H 8.173 8.173 8.057 0.116 RESID 5 (E): N 118.842 118.842 120.018 -1.176 RESID 5 (E): HA 3.773 3.773 4.012 -0.239 RESID 5 (E): C 177.554 177.554 179.374 -1.820 RESID 5 (E): CA 59.598 59.598 59.367 0.231 RESID 5 (E): CB 28.852 28.852 29.190 -0.338 RESID 5 (E): H 7.394 7.394 7.462 -0.068 RESID 6 (L): N 117.867 117.867 119.513 -1.646 RESID 6 (L): HA 3.916 3.916 4.066 -0.150 RESID 6 (L): C 177.832 177.832 179.143 -1.311 RESID 6 (L): CA 58.013 58.013 57.445 0.568 RESID 6 (L): CB 41.610 41.610 41.658 -0.048 RESID 6 (L): H 7.885 7.885 7.797 0.088 RESID 7 (L): N 117.636 117.636 120.767 -3.131 RESID 7 (L): HA 3.890 3.890 4.064 -0.174 RESID 7 (L): C 178.135 178.135 178.629 -0.494 RESID 7 (L): CA 57.912 57.912 57.838 0.074 RESID 7 (L): CB 41.467 41.467 41.803 -0.337 RESID 7 (L): H 8.328 8.328 7.898 0.430 RESID 8 (I): N 117.838 117.838 119.688 -1.850 RESID 8 (I): HA 3.569 3.569 3.632 -0.063 RESID 8 (I): C 177.150 177.150 177.724 -0.574 RESID 8 (I): CA 65.202 65.202 65.812 -0.610 RESID 8 (I): CB 37.215 37.215 37.725 -0.510 RESID 8 (I): H 8.054 8.054 7.800 0.254 RESID 9 (V): N 118.866 118.866 119.863 -0.997 RESID 9 (V): HA 3.482 3.482 3.696 -0.214 RESID 9 (V): C 177.352 177.352 177.601 -0.249 RESID 9 (V): CA 67.632 67.632 66.452 1.180 RESID 9 (V): CB 31.282 31.282 31.805 -0.523 RESID 9 (V): H 8.026 8.026 7.751 0.275 RESID 10 (V): N 118.095 118.095 119.560 -1.465 RESID 10 (V): HA 3.443 3.443 3.627 -0.184 RESID 10 (V): C 176.948 176.948 177.624 -0.676 RESID 10 (V): CA 67.134 67.134 66.570 0.564 RESID 10 (V): CB 30.978 30.978 31.227 -0.249 RESID 10 (V): H 8.399 8.399 7.678 0.721 RESID 11 (A): N 121.128 121.128 122.800 -1.672 RESID 11 (A): HA 3.921 3.921 4.061 -0.140 RESID 11 (A): C 178.816 178.816 179.547 -0.731 RESID 11 (A): CA 55.340 55.340 55.232 0.108 RESID 11 (A): CB 17.668 17.668 18.234 -0.566 RESID 11 (A): H 8.327 8.327 7.614 0.713 RESID 12 (I): N 116.336 116.336 115.709 0.627 RESID 12 (I): HA 3.562 3.562 3.622 -0.060 RESID 12 (I): C 177.403 177.403 177.982 -0.579 RESID 12 (I): CA 65.303 65.303 64.987 0.316 RESID 12 (I): CB 37.357 37.357 37.692 -0.335 RESID 12 (I): H 8.275 8.275 8.142 0.133 RESID 13 (I): N 118.949 118.949 119.968 -1.019 RESID 13 (I): HA 3.548 3.548 3.793 -0.245 RESID 13 (I): C 177.352 177.352 178.262 -0.910 RESID 13 (I): CA 65.410 65.410 64.700 0.710 RESID 13 (I): CB 36.772 36.772 37.183 -0.411 RESID 13 (I): H 8.313 8.313 7.711 0.602 RESID 14 (G): N 106.566 106.566 109.222 -2.656 RESID 14 (G): C 174.576 174.576 176.191 -1.615 RESID 14 (G): CA 47.509 47.509 47.304 0.205 RESID 14 (G): H 8.656 8.656 7.917 0.739 RESID 15 (I): N 121.111 121.111 123.171 -2.060 RESID 15 (I): HA 3.626 3.626 3.959 -0.333 RESID 15 (I): C 177.226 177.226 177.467 -0.241 RESID 15 (I): CA 65.302 65.302 62.874 2.428 RESID 15 (I): CB 37.740 37.740 37.970 -0.230 RESID 15 (I): H 8.310 8.310 7.549 0.761 RESID 16 (L): N 117.956 117.956 120.158 -2.202 RESID 16 (L): HA 3.966 3.966 3.836 0.130 RESID 16 (L): C 178.665 178.665 179.191 -0.526 RESID 16 (L): CA 57.709 57.709 58.269 -0.560 RESID 16 (L): CB 41.500 41.500 41.095 0.405 RESID 16 (L): H 8.250 8.250 8.027 0.223 RESID 17 (A): N 119.727 119.727 120.520 -0.793 RESID 17 (A): HA 3.916 3.916 4.093 -0.177 RESID 17 (A): C 178.160 178.160 179.157 -0.997 RESID 17 (A): CA 55.059 55.059 54.803 0.256 RESID 17 (A): CB 17.853 17.853 18.100 -0.247 RESID 17 (A): H 8.640 8.640 8.200 0.440 RESID 18 (A): N 117.791 117.791 121.601 -3.810 RESID 18 (A): HA 4.040 4.040 4.065 -0.025 RESID 18 (A): C 178.841 178.841 179.141 -0.300 RESID 18 (A): CA 54.446 54.446 54.898 -0.452 RESID 18 (A): CB 18.169 18.169 18.582 -0.413 RESID 18 (A): H 7.983 7.983 7.747 0.236 RESID 19 (I): N 112.844 112.844 114.216 -1.372 RESID 19 (I): HA 3.988 3.988 4.193 -0.205 RESID 19 (I): C 176.696 176.696 177.545 -0.849 RESID 19 (I): CA 63.024 63.024 62.800 0.224 RESID 19 (I): CB 38.555 38.555 37.711 0.844 RESID 19 (I): H 7.701 7.701 7.800 -0.099 RESID 20 (A): N 120.774 120.774 123.873 -3.099 RESID 20 (A): HA 4.271 4.271 4.065 0.206 RESID 20 (A): CA 53.551 53.551 55.111 -1.560 RESID 20 (A): CB 19.883 19.883 18.181 1.702 RESID 20 (A): H 8.086 8.086 7.454 0.632 RESID 21 (I): N 117.619 117.619 118.740 -1.121 RESID 21 (I): HA 4.224 4.224 3.942 0.282 RESID 21 (I): CA 62.626 62.626 66.144 -3.518 RESID 21 (I): CB 36.834 36.834 35.582 1.252 RESID 21 (I): H 8.056 8.056 8.301 -0.245 RESID 22 (P): HA 4.384 4.384 4.260 0.124 RESID 22 (P): CA 65.209 65.209 66.045 -0.836 RESID 22 (P): CB 31.528 31.528 31.087 0.441 RESID 23 (Q): N 115.494 115.494 118.411 -2.917 RESID 23 (Q): HA 4.200 4.200 4.137 0.063 RESID 23 (Q): C 176.898 176.898 178.382 -1.484 RESID 23 (Q): CA 57.426 57.426 58.898 -1.472 RESID 23 (Q): CB 28.037 28.037 28.697 -0.660 RESID 23 (Q): H 8.123 8.123 7.977 0.146 RESID 24 (F): N 118.541 118.541 119.462 -0.921 RESID 24 (F): HA 4.672 4.672 4.595 0.077 RESID 24 (F): C 176.494 176.494 177.004 -0.510 RESID 24 (F): CA 58.317 58.317 59.525 -1.208 RESID 24 (F): CB 38.912 38.912 40.215 -1.303 RESID 24 (F): H 8.068 8.068 8.235 -0.167 RESID 25 (S): N 115.228 115.228 116.647 -1.419 RESID 25 (S): HA 4.278 4.278 3.968 0.310 RESID 25 (S): C 175.308 175.308 176.689 -1.381 RESID 25 (S): CA 60.288 60.288 62.064 -1.776 RESID 25 (S): CB 63.278 63.278 63.254 0.024 RESID 25 (S): H 8.081 8.081 8.497 -0.416 RESID 26 (A): N 123.792 123.792 122.656 1.136 RESID 26 (A): HA 4.196 4.196 4.118 0.078 RESID 26 (A): C 178.387 178.387 179.271 -0.884 RESID 26 (A): CA 53.649 53.649 54.695 -1.046 RESID 26 (A): CB 18.468 18.468 18.090 0.378 RESID 26 (A): H 8.151 8.151 8.010 0.141 RESID 27 (Y): N 116.956 116.956 119.947 -2.991 RESID 27 (Y): HA 4.380 4.380 4.134 0.246 RESID 27 (Y): C 176.090 176.090 177.565 -1.475 RESID 27 (Y): CA 58.961 58.961 61.708 -2.747 RESID 27 (Y): CB 38.370 38.370 38.559 -0.189 RESID 27 (Y): H 7.830 7.830 7.466 0.364 RESID 28 (R): N 119.962 119.962 117.987 1.975 RESID 28 (R): HA 4.134 4.134 3.928 0.206 RESID 28 (R): C 176.595 176.595 178.786 -2.191 RESID 28 (R): CA 57.237 57.237 58.977 -1.740 RESID 28 (R): CB 30.472 30.472 29.974 0.498 RESID 28 (R): H 7.814 7.814 7.820 -0.006 RESID 29 (V): N 118.483 118.483 120.456 -1.973 RESID 29 (V): HA 3.966 3.966 3.718 0.248 RESID 29 (V): C 176.545 176.545 177.378 -0.833 RESID 29 (V): CA 63.457 63.457 66.354 -2.897 RESID 29 (V): CB 32.216 32.216 31.416 0.800 RESID 29 (V): H 7.819 7.819 8.008 -0.189 RESID 30 (K): N 122.256 122.256 118.548 3.708 RESID 30 (K): HA 4.199 4.199 4.136 0.063 RESID 30 (K): CA 57.014 57.014 58.867 -1.853 RESID 30 (K): CB 32.637 32.637 31.625 1.012 RESID 30 (K): H 7.962 7.962 7.905 0.057 RESID 31 (A): N 122.625 122.625 123.167 -0.542 RESID 31 (A): HA 4.208 4.208 4.003 0.205 RESID 31 (A): C 177.680 177.680 178.706 -1.026 RESID 31 (A): CA 52.849 52.849 54.623 -1.774 RESID 31 (A): CB 19.030 19.030 18.005 1.025 RESID 31 (A): H 8.053 8.053 7.796 0.257 RESID 32 (Y): N 118.444 118.444 118.576 -0.132 RESID 32 (Y): HA 4.448 4.448 4.306 0.142 RESID 32 (Y): C 175.686 175.686 176.979 -1.293 RESID 32 (Y): CA 58.576 58.576 60.223 -1.647 RESID 32 (Y): CB 38.471 38.471 39.267 -0.796 RESID 32 (Y): H 8.016 8.016 7.711 0.305 RESID 33 (N): N 119.421 119.421 117.668 1.753 RESID 33 (N): HA 4.653 4.653 4.484 0.169 RESID 33 (N): C 175.510 175.510 176.451 -0.941 RESID 33 (N): CA 53.558 53.558 56.164 -2.606 RESID 33 (N): CB 38.791 38.791 39.407 -0.617 RESID 33 (N): H 8.174 8.174 8.153 0.021 RESID 34 (S): N 116.151 116.151 116.243 -0.092 RESID 34 (S): HA 4.359 4.359 4.342 0.017 RESID 34 (S): C 174.727 174.727 176.290 -1.563 RESID 34 (S): CA 59.127 59.127 61.361 -2.234 RESID 34 (S): CB 63.582 63.582 62.820 0.762 RESID 34 (S): H 8.143 8.143 8.036 0.107 RESID 35 (A): N 125.119 125.119 123.734 1.385 RESID 35 (A): HA 4.337 4.337 4.170 0.167 RESID 35 (A): C 177.807 177.807 179.161 -1.354 RESID 35 (A): CA 53.051 53.051 54.734 -1.683 RESID 35 (A): CB 18.962 18.962 17.936 1.026 RESID 35 (A): H 8.204 8.204 7.544 0.660 RESID 36 (A): N 121.508 121.508 121.393 0.115 RESID 36 (A): HA 4.290 4.290 4.052 0.238 RESID 36 (A): C 178.059 178.059 179.527 -1.468 RESID 36 (A): CA 52.950 52.950 54.469 -1.519 RESID 36 (A): CB 19.030 19.030 18.122 0.908 RESID 36 (A): H 8.134 8.134 7.763 0.371 RESID 37 (S): N 113.501 113.501 114.037 -0.536 RESID 37 (S): HA 4.365 4.365 4.060 0.305 RESID 37 (S): C 175.384 175.384 176.652 -1.268 RESID 37 (S): CA 59.127 59.127 61.975 -2.848 RESID 37 (S): CB 63.379 63.379 62.846 0.533 RESID 37 (S): H 8.071 8.071 7.821 0.250 RESID 38 (S): N 117.437 117.437 117.113 0.324 RESID 38 (S): HA 4.371 4.371 4.172 0.199 RESID 38 (S): C 174.828 174.828 176.405 -1.577 RESID 38 (S): CA 59.485 59.485 61.139 -1.654 RESID 38 (S): CB 63.379 63.379 62.813 0.566 RESID 38 (S): H 8.170 8.170 7.736 0.434 RESID 39 (D): N 121.556 121.556 123.096 -1.540 RESID 39 (D): HA 4.596 4.596 4.372 0.224 RESID 39 (D): C 177.226 177.226 178.610 -1.384 RESID 39 (D): CA 55.191 55.191 57.588 -2.397 RESID 39 (D): CB 40.395 40.395 40.705 -0.310 RESID 39 (D): H 8.216 8.216 8.171 0.045 RESID 40 (L): N 121.423 121.423 119.413 2.010 RESID 40 (L): HA 4.182 4.182 4.008 0.174 RESID 40 (L): C 178.109 178.109 179.145 -1.036 RESID 40 (L): CA 56.702 56.702 57.373 -0.672 RESID 40 (L): CB 41.508 41.508 41.697 -0.189 RESID 40 (L): H 8.265 8.265 8.068 0.197 RESID 41 (R): N 119.425 119.425 119.737 -0.312 RESID 41 (R): HA 4.060 4.060 3.959 0.101 RESID 41 (R): C 178.160 178.160 178.301 -0.141 RESID 41 (R): CA 58.926 58.926 59.627 -0.701 RESID 41 (R): CB 29.763 29.763 30.023 -0.260 RESID 41 (R): H 8.109 8.109 8.179 -0.070 RESID 42 (N): N 117.770 117.770 118.361 -0.591 RESID 42 (N): HA 4.623 4.623 4.508 0.115 RESID 42 (N): C 177.049 177.049 178.266 -1.217 RESID 42 (N): CA 54.671 54.671 55.865 -1.194 RESID 42 (N): CB 37.965 37.965 38.249 -0.284 RESID 42 (N): H 8.239 8.239 8.081 0.158 RESID 43 (L): N 122.159 122.159 119.994 2.165 RESID 43 (L): HA 4.158 4.158 4.138 0.020 RESID 43 (L): C 177.504 177.504 178.584 -1.080 RESID 43 (L): CA 57.507 57.507 57.385 0.122 RESID 43 (L): CB 41.739 41.739 41.853 -0.114 RESID 43 (L): H 8.048 8.048 8.291 -0.243 RESID 44 (K): N 119.015 119.015 119.881 -0.866 RESID 44 (K): HA 3.896 3.896 3.984 -0.088 RESID 44 (K): C 178.059 178.059 178.827 -0.768 RESID 44 (K): CA 60.139 60.139 59.072 1.067 RESID 44 (K): CB 32.396 32.396 31.897 0.499 RESID 44 (K): H 8.212 8.212 7.663 0.549 RESID 45 (T): N 113.770 113.770 114.504 -0.734 RESID 45 (T): HA 4.032 4.032 4.097 -0.065 RESID 45 (T): C 176.469 176.469 176.221 0.248 RESID 45 (T): CA 65.303 65.303 65.703 -0.399 RESID 45 (T): CB 68.645 68.645 68.573 0.072 RESID 45 (T): H 8.080 8.080 8.144 -0.064 RESID 46 (A): N 124.926 124.926 123.856 1.070 RESID 46 (A): HA 4.173 4.173 4.067 0.106 RESID 46 (A): C 179.977 179.977 179.373 0.604 RESID 46 (A): CA 54.880 54.880 54.920 -0.040 RESID 46 (A): CB 18.228 18.228 18.259 -0.031 RESID 46 (A): H 8.048 8.048 7.581 0.467 RESID 47 (L): N 118.030 118.030 119.510 -1.480 RESID 47 (L): HA 4.088 4.088 3.886 0.202 RESID 47 (L): C 177.832 177.832 179.077 -1.245 RESID 47 (L): CA 57.388 57.388 57.792 -0.404 RESID 47 (L): CB 41.812 41.812 41.397 0.415 RESID 47 (L): H 8.257 8.257 7.669 0.588 RESID 48 (E): N 117.324 117.324 117.497 -0.173 RESID 48 (E): HA 4.053 4.053 3.910 0.143 RESID 48 (E): C 178.690 178.690 179.511 -0.821 RESID 48 (E): CA 58.823 58.823 58.542 0.281 RESID 48 (E): CB 28.649 28.649 28.702 -0.053 RESID 48 (E): H 8.282 8.282 8.175 0.107 RESID 49 (S): N 114.057 114.057 115.903 -1.846 RESID 49 (S): HA 4.330 4.330 4.207 0.123 RESID 49 (S): C 175.283 175.283 176.105 -0.822 RESID 49 (S): CA 60.589 60.589 61.186 -0.597 RESID 49 (S): CB 63.076 63.076 62.715 0.361 RESID 49 (S): H 8.059 8.059 8.124 -0.065 RESID 50 (A): N 123.125 123.125 124.642 -1.517 RESID 50 (A): HA 4.150 4.150 4.390 -0.240 RESID 50 (A): C 178.034 178.034 180.537 -2.503 RESID 50 (A): CA 53.760 53.760 54.918 -1.158 RESID 50 (A): CB 18.524 18.524 18.414 0.110 RESID 50 (A): H 7.776 7.776 7.913 -0.137 RESID 51 (F): N 114.586 114.586 116.498 -1.912 RESID 51 (F): HA 4.590 4.590 4.334 0.256 RESID 51 (F): C 175.560 175.560 177.308 -1.748 RESID 51 (F): CA 57.941 57.941 60.006 -2.065 RESID 51 (F): CB 39.306 39.306 38.339 0.967 RESID 51 (F): H 7.782 7.782 8.634 -0.852 RESID 52 (A): N 122.550 122.550 122.188 0.362 RESID 52 (A): HA 4.333 4.333 4.075 0.258 RESID 52 (A): C 177.529 177.529 179.050 -1.521 RESID 52 (A): CA 52.950 52.950 55.238 -2.288 RESID 52 (A): CB 19.334 19.334 18.514 0.820 RESID 52 (A): H 7.731 7.731 7.765 -0.034 RESID 53 (D): N 118.118 118.118 116.863 1.255 RESID 53 (D): HA 4.664 4.664 4.469 0.195 RESID 53 (D): C 175.686 175.686 177.788 -2.102 RESID 53 (D): CA 53.861 53.861 56.194 -2.333 RESID 53 (D): CB 40.118 40.118 40.761 -0.643 RESID 53 (D): H 8.230 8.230 8.356 -0.126 RESID 54 (D): N 119.502 119.502 120.473 -0.971 RESID 54 (D): HA 4.664 4.664 4.579 0.085 RESID 54 (D): CA 53.861 53.861 56.591 -2.730 RESID 54 (D): CB 39.888 39.888 41.910 -2.022 RESID 54 (D): H 8.217 8.217 7.839 0.378 RESID 55 (Q): N 119.498 119.498 118.096 1.402 RESID 55 (Q): HA 4.323 4.323 4.289 0.034 RESID 55 (Q): C 175.712 175.712 176.102 -0.390 RESID 55 (Q): CA 55.812 55.812 56.791 -0.979 RESID 55 (Q): CB 29.358 29.358 28.714 0.644 RESID 55 (Q): H 8.160 8.160 8.046 0.114 RESID 56 (T): N 114.937 114.937 109.720 5.217 RESID 56 (T): HA 4.217 4.217 4.078 0.139 RESID 56 (T): C 173.642 173.642 173.804 -0.162 RESID 56 (T): CA 61.962 61.962 62.994 -1.032 RESID 56 (T): CB 69.556 69.556 66.911 2.645 RESID 56 (T): H 7.999 7.999 7.894 0.105 RESID 57 (Y): N 122.914 122.914 124.818 -1.904 RESID 57 (Y): HA 4.837 4.837 4.870 -0.033 RESID 57 (Y): CA 55.439 55.439 54.206 1.233 RESID 57 (Y): CB 38.268 38.268 39.023 -0.755 RESID 57 (Y): H 8.113 8.113 8.130 -0.017 RESID 58 (P): HA 4.824 4.824 4.673 0.151 RESID 58 (P): CA 62.976 62.976 60.452 2.524 RESID 58 (P): CB 30.788 30.788 31.761 -0.973 RESID 59 (P): HA 4.482 4.482 4.158 0.324 RESID 59 (P): C 176.873 176.873 176.360 0.513 RESID 59 (P): CA 62.911 62.911 62.894 0.017 RESID 59 (P): CB 31.991 31.991 30.949 1.042 RESID 60 (E): N 120.610 120.610 119.130 1.480 RESID 60 (E): HA 4.373 4.373 3.891 0.482 RESID 60 (E): C 175.459 175.459 175.438 0.021 RESID 60 (E): CA 55.988 55.988 57.501 -1.513 RESID 60 (E): CB 29.662 29.662 28.455 1.207 RESID 60 (E): H 8.410 8.410 8.644 -0.234 N HA C CA CB H RESID 3 (L): -3.387 0.041 0.570 0.488 -0.147 0.338 RESID 4 (I): -1.247 0.061 -1.662 -0.343 0.547 0.116 RESID 5 (E): -1.176 -0.239 -1.820 0.231 -0.338 -0.068 RESID 6 (L): -1.646 -0.150 -1.311 0.568 -0.048 0.088 RESID 7 (L): -3.131 -0.174 -0.494 0.074 -0.337 0.430 RESID 8 (I): -1.850 -0.063 -0.574 -0.610 -0.510 0.254 RESID 9 (V): -0.997 -0.214 -0.249 1.180 -0.523 0.275 RESID 10 (V): -1.465 -0.184 -0.676 0.564 -0.249 0.721 RESID 11 (A): -1.672 -0.140 -0.731 0.108 -0.566 0.713 RESID 12 (I): 0.627 -0.060 -0.579 0.316 -0.335 0.133 RESID 13 (I): -1.019 -0.245 -0.910 0.710 -0.411 0.602 RESID 14 (G): -2.656 ----- -1.615 0.205 ----- 0.739 RESID 15 (I): -2.060 -0.333 -0.241 2.428 -0.230 0.761 RESID 16 (L): -2.202 0.130 -0.526 -0.560 0.405 0.223 RESID 17 (A): -0.793 -0.177 -0.997 0.256 -0.247 0.440 RESID 18 (A): -3.810 -0.025 -0.300 -0.452 -0.413 0.236 RESID 19 (I): -1.372 -0.205 -0.849 0.224 0.844 -0.099 RESID 20 (A): -3.099 0.206 ----- -1.560 1.702 0.632 RESID 21 (I): -1.121 0.282 ----- -3.518 1.252 -0.245 RESID 22 (P): ----- 0.124 ----- -0.836 0.441 ----- RESID 23 (Q): -2.917 0.063 -1.484 -1.472 -0.660 0.146 RESID 24 (F): -0.921 0.077 -0.510 -1.208 -1.303 -0.167 RESID 25 (S): -1.419 0.310 -1.381 -1.776 0.024 -0.416 RESID 26 (A): 1.136 0.078 -0.884 -1.046 0.378 0.141 RESID 27 (Y): -2.991 0.246 -1.475 -2.747 -0.189 0.364 RESID 28 (R): 1.975 0.206 -2.191 -1.740 0.498 -0.006 RESID 29 (V): -1.973 0.248 -0.833 -2.897 0.800 -0.189 RESID 30 (K): 3.708 0.063 ----- -1.853 1.012 0.057 RESID 31 (A): -0.542 0.205 -1.026 -1.774 1.025 0.257 RESID 32 (Y): -0.132 0.142 -1.293 -1.647 -0.796 0.305 RESID 33 (N): 1.753 0.169 -0.941 -2.606 -0.617 0.021 RESID 34 (S): -0.092 0.017 -1.563 -2.234 0.762 0.107 RESID 35 (A): 1.385 0.167 -1.354 -1.683 1.026 0.660 RESID 36 (A): 0.115 0.238 -1.468 -1.519 0.908 0.371 RESID 37 (S): -0.536 0.305 -1.268 -2.848 0.533 0.250 RESID 38 (S): 0.324 0.199 -1.577 -1.654 0.566 0.434 RESID 39 (D): -1.540 0.224 -1.384 -2.397 -0.310 0.045 RESID 40 (L): 2.010 0.174 -1.036 -0.672 -0.189 0.197 RESID 41 (R): -0.312 0.101 -0.141 -0.701 -0.260 -0.070 RESID 42 (N): -0.591 0.115 -1.217 -1.194 -0.284 0.158 RESID 43 (L): 2.165 0.020 -1.080 0.122 -0.114 -0.243 RESID 44 (K): -0.866 -0.088 -0.768 1.067 0.499 0.549 RESID 45 (T): -0.734 -0.065 0.248 -0.399 0.072 -0.064 RESID 46 (A): 1.070 0.106 0.604 -0.040 -0.031 0.467 RESID 47 (L): -1.480 0.202 -1.245 -0.404 0.415 0.588 RESID 48 (E): -0.173 0.143 -0.821 0.281 -0.053 0.107 RESID 49 (S): -1.846 0.123 -0.822 -0.597 0.361 -0.065 RESID 50 (A): -1.517 -0.240 -2.503 -1.158 0.110 -0.137 RESID 51 (F): -1.912 0.256 -1.748 -2.065 0.967 -0.852 RESID 52 (A): 0.362 0.258 -1.521 -2.288 0.820 -0.034 RESID 53 (D): 1.255 0.195 -2.102 -2.333 -0.643 -0.126 RESID 54 (D): -0.971 0.085 ----- -2.730 -2.022 0.378 RESID 55 (Q): 1.402 0.034 -0.390 -0.979 0.644 0.114 RESID 56 (T): 5.217 0.139 -0.162 -1.032 2.645 0.105 RESID 57 (Y): -1.904 -0.033 ----- 1.233 -0.755 -0.017 RESID 58 (P): ----- 0.151 ----- 2.524 -0.973 ----- RESID 59 (P): ----- 0.324 0.513 0.017 1.042 ----- RESID 60 (E): 1.480 0.482 0.021 -1.513 1.207 -0.234 DATA CS_STAT_INFO N RMS: 2.057 ppm Count: 56 Average Difference: 0.726 +/- 1.942 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 60 Average Difference: -0.073 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 1.152 ppm Count: 52 Average Difference: 0.930 +/- 0.687 ppm DATA CS_STAT_INFO CA RMS: 1.563 ppm Count: 59 Average Difference: 0.838 +/- 1.331 ppm DATA CS_STAT_INFO CB RMS: 0.807 ppm Count: 58 Average Difference: -0.164 +/- 0.797 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 56 Average Difference: -0.181 +/- 0.323 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 117.269 -4.729 RESID 2 (T): HA 4.713 4.713 4.835 -0.122 RESID 2 (T): C 174.853 174.853 175.568 -0.715 RESID 2 (T): CA 59.734 59.734 60.706 -0.972 RESID 2 (T): CB 71.378 71.378 70.055 1.323 RESID 2 (T): H 8.189 8.189 7.598 0.591 RESID 3 (L): N 121.600 121.600 126.052 -4.452 RESID 3 (L): HA 4.101 4.101 4.275 -0.174 RESID 3 (L): C 178.488 178.488 177.988 0.500 RESID 3 (L): CA 58.153 58.153 57.141 1.012 RESID 3 (L): CB 41.443 41.443 41.686 -0.243 RESID 3 (L): H 8.997 8.997 8.910 0.087 RESID 4 (I): N 116.394 116.394 120.911 -4.517 RESID 4 (I): HA 3.798 3.798 3.739 0.059 RESID 4 (I): C 176.847 176.847 178.278 -1.431 RESID 4 (I): CA 63.784 63.784 64.316 -0.532 RESID 4 (I): CB 37.077 37.077 36.234 0.842 RESID 4 (I): H 8.173 8.173 7.749 0.424 RESID 5 (E): N 118.842 118.842 119.328 -0.486 RESID 5 (E): HA 3.773 3.773 4.108 -0.335 RESID 5 (E): C 177.554 177.554 179.692 -2.138 RESID 5 (E): CA 59.598 59.598 59.166 0.432 RESID 5 (E): CB 28.852 28.852 28.888 -0.036 RESID 5 (E): H 7.394 7.394 7.926 -0.532 RESID 6 (L): N 117.867 117.867 120.709 -2.842 RESID 6 (L): HA 3.916 3.916 4.043 -0.127 RESID 6 (L): C 177.832 177.832 179.188 -1.356 RESID 6 (L): CA 58.013 58.013 57.605 0.408 RESID 6 (L): CB 41.610 41.610 41.674 -0.064 RESID 6 (L): H 7.885 7.885 7.767 0.118 RESID 7 (L): N 117.636 117.636 120.794 -3.158 RESID 7 (L): HA 3.890 3.890 3.986 -0.096 RESID 7 (L): C 178.135 178.135 179.142 -1.007 RESID 7 (L): CA 57.912 57.912 58.062 -0.150 RESID 7 (L): CB 41.467 41.467 41.297 0.170 RESID 7 (L): H 8.328 8.328 7.855 0.473 RESID 8 (I): N 117.838 117.838 119.034 -1.196 RESID 8 (I): HA 3.569 3.569 3.635 -0.066 RESID 8 (I): C 177.150 177.150 178.186 -1.036 RESID 8 (I): CA 65.202 65.202 65.710 -0.508 RESID 8 (I): CB 37.215 37.215 37.826 -0.611 RESID 8 (I): H 8.054 8.054 7.915 0.139 RESID 9 (V): N 118.866 118.866 119.756 -0.890 RESID 9 (V): HA 3.482 3.482 3.676 -0.194 RESID 9 (V): C 177.352 177.352 177.523 -0.171 RESID 9 (V): CA 67.632 67.632 66.467 1.165 RESID 9 (V): CB 31.282 31.282 31.841 -0.559 RESID 9 (V): H 8.026 8.026 7.905 0.121 RESID 10 (V): N 118.095 118.095 119.402 -1.307 RESID 10 (V): HA 3.443 3.443 3.555 -0.112 RESID 10 (V): C 176.948 176.948 177.607 -0.659 RESID 10 (V): CA 67.134 67.134 66.642 0.492 RESID 10 (V): CB 30.978 30.978 31.388 -0.410 RESID 10 (V): H 8.399 8.399 7.695 0.704 RESID 11 (A): N 121.128 121.128 122.846 -1.718 RESID 11 (A): HA 3.921 3.921 4.056 -0.135 RESID 11 (A): C 178.816 178.816 179.499 -0.683 RESID 11 (A): CA 55.340 55.340 55.360 -0.020 RESID 11 (A): CB 17.668 17.668 18.264 -0.596 RESID 11 (A): H 8.327 8.327 7.822 0.505 RESID 12 (I): N 116.336 116.336 115.380 0.956 RESID 12 (I): HA 3.562 3.562 3.693 -0.131 RESID 12 (I): C 177.403 177.403 177.968 -0.565 RESID 12 (I): CA 65.303 65.303 64.852 0.452 RESID 12 (I): CB 37.357 37.357 37.764 -0.407 RESID 12 (I): H 8.275 8.275 8.060 0.215 RESID 13 (I): N 118.949 118.949 120.426 -1.477 RESID 13 (I): HA 3.548 3.548 3.723 -0.175 RESID 13 (I): C 177.352 177.352 178.207 -0.855 RESID 13 (I): CA 65.410 65.410 64.975 0.435 RESID 13 (I): CB 36.772 36.772 37.174 -0.402 RESID 13 (I): H 8.313 8.313 7.880 0.433 RESID 14 (G): N 106.566 106.566 108.747 -2.181 RESID 14 (G): C 174.576 174.576 175.964 -1.388 RESID 14 (G): CA 47.509 47.509 47.280 0.229 RESID 14 (G): H 8.656 8.656 7.957 0.699 RESID 15 (I): N 121.111 121.111 123.008 -1.897 RESID 15 (I): HA 3.626 3.626 3.721 -0.095 RESID 15 (I): C 177.226 177.226 177.633 -0.407 RESID 15 (I): CA 65.302 65.302 64.826 0.476 RESID 15 (I): CB 37.740 37.740 37.999 -0.259 RESID 15 (I): H 8.310 8.310 7.522 0.788 RESID 16 (L): N 117.956 117.956 119.591 -1.635 RESID 16 (L): HA 3.966 3.966 3.906 0.060 RESID 16 (L): C 178.665 178.665 179.164 -0.499 RESID 16 (L): CA 57.709 57.709 57.846 -0.137 RESID 16 (L): CB 41.500 41.500 41.128 0.372 RESID 16 (L): H 8.250 8.250 7.758 0.492 RESID 17 (A): N 119.727 119.727 121.344 -1.617 RESID 17 (A): HA 3.916 3.916 4.071 -0.155 RESID 17 (A): C 178.160 178.160 179.205 -1.045 RESID 17 (A): CA 55.059 55.059 54.890 0.169 RESID 17 (A): CB 17.853 17.853 18.074 -0.221 RESID 17 (A): H 8.640 8.640 8.214 0.426 RESID 18 (A): N 117.791 117.791 121.220 -3.429 RESID 18 (A): HA 4.040 4.040 4.077 -0.037 RESID 18 (A): C 178.841 178.841 179.029 -0.188 RESID 18 (A): CA 54.446 54.446 54.859 -0.413 RESID 18 (A): CB 18.169 18.169 18.607 -0.438 RESID 18 (A): H 7.983 7.983 7.960 0.023 RESID 19 (I): N 112.844 112.844 113.983 -1.139 RESID 19 (I): HA 3.988 3.988 4.236 -0.248 RESID 19 (I): C 176.696 176.696 177.489 -0.793 RESID 19 (I): CA 63.024 63.024 62.531 0.493 RESID 19 (I): CB 38.555 38.555 37.766 0.789 RESID 19 (I): H 7.701 7.701 7.718 -0.017 RESID 20 (A): N 120.774 120.774 124.007 -3.233 RESID 20 (A): HA 4.271 4.271 4.067 0.204 RESID 20 (A): CA 53.551 53.551 55.145 -1.595 RESID 20 (A): CB 19.883 19.883 18.192 1.691 RESID 20 (A): H 8.086 8.086 7.496 0.590 RESID 21 (I): N 117.619 117.619 118.682 -1.063 RESID 21 (I): HA 4.224 4.224 3.955 0.269 RESID 21 (I): CA 62.626 62.626 66.097 -3.471 RESID 21 (I): CB 36.834 36.834 35.582 1.252 RESID 21 (I): H 8.056 8.056 8.173 -0.117 RESID 22 (P): HA 4.384 4.384 4.232 0.152 RESID 22 (P): CA 65.209 65.209 66.083 -0.874 RESID 22 (P): CB 31.528 31.528 31.055 0.473 RESID 23 (Q): N 115.494 115.494 118.590 -3.096 RESID 23 (Q): HA 4.200 4.200 4.099 0.101 RESID 23 (Q): C 176.898 176.898 178.603 -1.705 RESID 23 (Q): CA 57.426 57.426 59.042 -1.616 RESID 23 (Q): CB 28.037 28.037 28.674 -0.636 RESID 23 (Q): H 8.123 8.123 7.982 0.141 RESID 24 (F): N 118.541 118.541 119.880 -1.339 RESID 24 (F): HA 4.672 4.672 4.521 0.151 RESID 24 (F): C 176.494 176.494 177.249 -0.755 RESID 24 (F): CA 58.317 58.317 59.863 -1.546 RESID 24 (F): CB 38.912 38.912 39.539 -0.627 RESID 24 (F): H 8.068 8.068 8.256 -0.188 RESID 25 (S): N 115.228 115.228 116.779 -1.551 RESID 25 (S): HA 4.278 4.278 3.914 0.364 RESID 25 (S): C 175.308 175.308 176.616 -1.308 RESID 25 (S): CA 60.288 60.288 62.035 -1.747 RESID 25 (S): CB 63.278 63.278 63.150 0.128 RESID 25 (S): H 8.081 8.081 8.423 -0.342 RESID 26 (A): N 123.792 123.792 122.252 1.540 RESID 26 (A): HA 4.196 4.196 4.133 0.063 RESID 26 (A): C 178.387 178.387 179.444 -1.057 RESID 26 (A): CA 53.649 53.649 54.575 -0.926 RESID 26 (A): CB 18.468 18.468 18.198 0.270 RESID 26 (A): H 8.151 8.151 8.017 0.134 RESID 27 (Y): N 116.956 116.956 120.417 -3.461 RESID 27 (Y): HA 4.380 4.380 4.201 0.179 RESID 27 (Y): C 176.090 176.090 177.584 -1.494 RESID 27 (Y): CA 58.961 58.961 61.014 -2.053 RESID 27 (Y): CB 38.370 38.370 38.645 -0.275 RESID 27 (Y): H 7.830 7.830 7.682 0.148 RESID 28 (R): N 119.962 119.962 117.708 2.254 RESID 28 (R): HA 4.134 4.134 3.820 0.314 RESID 28 (R): C 176.595 176.595 178.745 -2.150 RESID 28 (R): CA 57.237 57.237 57.711 -0.474 RESID 28 (R): CB 30.472 30.472 29.233 1.239 RESID 28 (R): H 7.814 7.814 7.870 -0.056 RESID 29 (V): N 118.483 118.483 120.657 -2.174 RESID 29 (V): HA 3.966 3.966 3.754 0.212 RESID 29 (V): C 176.545 176.545 177.729 -1.184 RESID 29 (V): CA 63.457 63.457 65.950 -2.493 RESID 29 (V): CB 32.216 32.216 31.022 1.194 RESID 29 (V): H 7.819 7.819 8.045 -0.226 RESID 30 (K): N 122.256 122.256 119.013 3.243 RESID 30 (K): HA 4.199 4.199 3.993 0.206 RESID 30 (K): CA 57.014 57.014 59.248 -2.234 RESID 30 (K): CB 32.637 32.637 32.003 0.634 RESID 30 (K): H 7.962 7.962 7.859 0.103 RESID 31 (A): N 122.625 122.625 122.068 0.557 RESID 31 (A): HA 4.208 4.208 3.992 0.216 RESID 31 (A): C 177.680 177.680 179.508 -1.828 RESID 31 (A): CA 52.849 52.849 54.658 -1.809 RESID 31 (A): CB 19.030 19.030 18.061 0.969 RESID 31 (A): H 8.053 8.053 7.514 0.539 RESID 32 (Y): N 118.444 118.444 119.957 -1.513 RESID 32 (Y): HA 4.448 4.448 4.053 0.395 RESID 32 (Y): C 175.686 175.686 177.745 -2.059 RESID 32 (Y): CA 58.576 58.576 62.099 -3.523 RESID 32 (Y): CB 38.471 38.471 38.691 -0.220 RESID 32 (Y): H 8.016 8.016 7.707 0.309 RESID 33 (N): N 119.421 119.421 116.828 2.593 RESID 33 (N): HA 4.653 4.653 4.278 0.375 RESID 33 (N): C 175.510 175.510 177.899 -2.389 RESID 33 (N): CA 53.558 53.558 56.651 -3.093 RESID 33 (N): CB 38.791 38.791 37.824 0.967 RESID 33 (N): H 8.174 8.174 8.724 -0.550 RESID 34 (S): N 116.151 116.151 115.420 0.731 RESID 34 (S): HA 4.359 4.359 4.282 0.077 RESID 34 (S): C 174.727 174.727 175.810 -1.083 RESID 34 (S): CA 59.127 59.127 60.885 -1.758 RESID 34 (S): CB 63.582 63.582 62.806 0.777 RESID 34 (S): H 8.143 8.143 7.686 0.457 RESID 35 (A): N 125.119 125.119 124.225 0.894 RESID 35 (A): HA 4.337 4.337 4.346 -0.009 RESID 35 (A): C 177.807 177.807 179.509 -1.702 RESID 35 (A): CA 53.051 53.051 54.371 -1.320 RESID 35 (A): CB 18.962 18.962 18.302 0.660 RESID 35 (A): H 8.204 8.204 7.506 0.698 RESID 36 (A): N 121.508 121.508 121.553 -0.045 RESID 36 (A): HA 4.290 4.290 3.895 0.395 RESID 36 (A): C 178.059 178.059 179.629 -1.570 RESID 36 (A): CA 52.950 52.950 54.933 -1.983 RESID 36 (A): CB 19.030 19.030 18.027 1.003 RESID 36 (A): H 8.134 8.134 8.015 0.119 RESID 37 (S): N 113.501 113.501 114.252 -0.751 RESID 37 (S): HA 4.365 4.365 4.066 0.299 RESID 37 (S): C 175.384 175.384 176.974 -1.590 RESID 37 (S): CA 59.127 59.127 62.505 -3.378 RESID 37 (S): CB 63.379 63.379 63.027 0.352 RESID 37 (S): H 8.071 8.071 8.182 -0.111 RESID 38 (S): N 117.437 117.437 116.323 1.114 RESID 38 (S): HA 4.371 4.371 4.270 0.101 RESID 38 (S): C 174.828 174.828 176.456 -1.628 RESID 38 (S): CA 59.485 59.485 61.236 -1.752 RESID 38 (S): CB 63.379 63.379 63.281 0.098 RESID 38 (S): H 8.170 8.170 8.176 -0.006 RESID 39 (D): N 121.556 121.556 124.103 -2.547 RESID 39 (D): HA 4.596 4.596 4.386 0.210 RESID 39 (D): C 177.226 177.226 178.143 -0.917 RESID 39 (D): CA 55.191 55.191 57.195 -2.004 RESID 39 (D): CB 40.395 40.395 40.900 -0.505 RESID 39 (D): H 8.216 8.216 7.891 0.325 RESID 40 (L): N 121.423 121.423 119.888 1.535 RESID 40 (L): HA 4.182 4.182 3.974 0.208 RESID 40 (L): C 178.109 178.109 179.244 -1.135 RESID 40 (L): CA 56.702 56.702 57.496 -0.794 RESID 40 (L): CB 41.508 41.508 41.810 -0.302 RESID 40 (L): H 8.265 8.265 7.919 0.346 RESID 41 (R): N 119.425 119.425 119.235 0.190 RESID 41 (R): HA 4.060 4.060 3.985 0.075 RESID 41 (R): C 178.160 178.160 178.329 -0.169 RESID 41 (R): CA 58.926 58.926 58.635 0.291 RESID 41 (R): CB 29.763 29.763 29.564 0.200 RESID 41 (R): H 8.109 8.109 8.149 -0.040 RESID 42 (N): N 117.770 117.770 118.172 -0.402 RESID 42 (N): HA 4.623 4.623 4.552 0.071 RESID 42 (N): C 177.049 177.049 178.098 -1.049 RESID 42 (N): CA 54.671 54.671 55.805 -1.134 RESID 42 (N): CB 37.965 37.965 38.191 -0.226 RESID 42 (N): H 8.239 8.239 7.920 0.319 RESID 43 (L): N 122.159 122.159 120.285 1.874 RESID 43 (L): HA 4.158 4.158 4.051 0.107 RESID 43 (L): C 177.504 177.504 178.677 -1.173 RESID 43 (L): CA 57.507 57.507 57.657 -0.150 RESID 43 (L): CB 41.739 41.739 41.780 -0.041 RESID 43 (L): H 8.048 8.048 8.413 -0.365 RESID 44 (K): N 119.015 119.015 119.410 -0.395 RESID 44 (K): HA 3.896 3.896 4.106 -0.210 RESID 44 (K): C 178.059 178.059 179.034 -0.975 RESID 44 (K): CA 60.139 60.139 59.002 1.137 RESID 44 (K): CB 32.396 32.396 31.878 0.518 RESID 44 (K): H 8.212 8.212 7.740 0.472 RESID 45 (T): N 113.770 113.770 113.881 -0.111 RESID 45 (T): HA 4.032 4.032 4.183 -0.151 RESID 45 (T): C 176.469 176.469 175.906 0.563 RESID 45 (T): CA 65.303 65.303 64.909 0.395 RESID 45 (T): CB 68.645 68.645 68.806 -0.161 RESID 45 (T): H 8.080 8.080 7.886 0.194 RESID 46 (A): N 124.926 124.926 123.890 1.036 RESID 46 (A): HA 4.173 4.173 4.256 -0.083 RESID 46 (A): C 179.977 179.977 179.715 0.262 RESID 46 (A): CA 54.880 54.880 54.576 0.304 RESID 46 (A): CB 18.228 18.228 18.591 -0.363 RESID 46 (A): H 8.048 8.048 7.469 0.579 RESID 47 (L): N 118.030 118.030 118.224 -0.194 RESID 47 (L): HA 4.088 4.088 3.980 0.108 RESID 47 (L): C 177.832 177.832 179.496 -1.664 RESID 47 (L): CA 57.388 57.388 57.690 -0.302 RESID 47 (L): CB 41.812 41.812 40.911 0.901 RESID 47 (L): H 8.257 8.257 8.089 0.168 RESID 48 (E): N 117.324 117.324 117.179 0.145 RESID 48 (E): HA 4.053 4.053 4.372 -0.319 RESID 48 (E): C 178.690 178.690 179.226 -0.536 RESID 48 (E): CA 58.823 58.823 58.068 0.755 RESID 48 (E): CB 28.649 28.649 28.836 -0.187 RESID 48 (E): H 8.282 8.282 7.866 0.416 RESID 49 (S): N 114.057 114.057 114.655 -0.598 RESID 49 (S): HA 4.330 4.330 4.142 0.188 RESID 49 (S): C 175.283 175.283 175.811 -0.528 RESID 49 (S): CA 60.589 60.589 61.246 -0.657 RESID 49 (S): CB 63.076 63.076 62.682 0.394 RESID 49 (S): H 8.059 8.059 8.146 -0.087 RESID 50 (A): N 123.125 123.125 123.676 -0.551 RESID 50 (A): HA 4.150 4.150 4.065 0.085 RESID 50 (A): C 178.034 178.034 179.731 -1.697 RESID 50 (A): CA 53.760 53.760 54.464 -0.704 RESID 50 (A): CB 18.524 18.524 18.088 0.436 RESID 50 (A): H 7.776 7.776 7.193 0.583 RESID 51 (F): N 114.586 114.586 116.943 -2.357 RESID 51 (F): HA 4.590 4.590 4.290 0.300 RESID 51 (F): C 175.560 175.560 177.311 -1.751 RESID 51 (F): CA 57.941 57.941 60.315 -2.374 RESID 51 (F): CB 39.306 39.306 38.542 0.764 RESID 51 (F): H 7.782 7.782 7.775 0.007 RESID 52 (A): N 122.550 122.550 119.882 2.668 RESID 52 (A): HA 4.333 4.333 4.216 0.117 RESID 52 (A): C 177.529 177.529 178.715 -1.186 RESID 52 (A): CA 52.950 52.950 53.266 -0.316 RESID 52 (A): CB 19.334 19.334 17.919 1.415 RESID 52 (A): H 7.731 7.731 7.954 -0.223 RESID 53 (D): N 118.118 118.118 119.181 -1.063 RESID 53 (D): HA 4.664 4.664 4.383 0.281 RESID 53 (D): C 175.686 175.686 177.214 -1.528 RESID 53 (D): CA 53.861 53.861 56.694 -2.833 RESID 53 (D): CB 40.118 40.118 40.992 -0.875 RESID 53 (D): H 8.230 8.230 7.845 0.385 RESID 54 (D): N 119.502 119.502 119.367 0.135 RESID 54 (D): HA 4.664 4.664 4.518 0.146 RESID 54 (D): CA 53.861 53.861 56.687 -2.826 RESID 54 (D): CB 39.888 39.888 41.584 -1.696 RESID 54 (D): H 8.217 8.217 7.898 0.319 RESID 55 (Q): N 119.498 119.498 118.161 1.337 RESID 55 (Q): HA 4.323 4.323 4.231 0.092 RESID 55 (Q): C 175.712 175.712 177.693 -1.981 RESID 55 (Q): CA 55.812 55.812 58.010 -2.198 RESID 55 (Q): CB 29.358 29.358 29.281 0.077 RESID 55 (Q): H 8.160 8.160 7.921 0.239 RESID 56 (T): N 114.937 114.937 111.341 3.596 RESID 56 (T): HA 4.217 4.217 4.068 0.149 RESID 56 (T): C 173.642 173.642 173.977 -0.335 RESID 56 (T): CA 61.962 61.962 64.727 -2.764 RESID 56 (T): CB 69.556 69.556 67.390 2.166 RESID 56 (T): H 7.999 7.999 8.145 -0.146 RESID 57 (Y): N 122.914 122.914 125.456 -2.542 RESID 57 (Y): HA 4.837 4.837 4.546 0.291 RESID 57 (Y): CA 55.439 55.439 56.471 -1.032 RESID 57 (Y): CB 38.268 38.268 39.308 -1.040 RESID 57 (Y): H 8.113 8.113 7.752 0.361 RESID 58 (P): HA 4.824 4.824 4.578 0.246 RESID 58 (P): CA 62.976 62.976 60.054 2.922 RESID 58 (P): CB 30.788 30.788 31.838 -1.050 RESID 59 (P): HA 4.482 4.482 4.189 0.293 RESID 59 (P): C 176.873 176.873 176.881 -0.008 RESID 59 (P): CA 62.911 62.911 63.176 -0.265 RESID 59 (P): CB 31.991 31.991 31.578 0.413 RESID 60 (E): N 120.610 120.610 115.393 5.217 RESID 60 (E): HA 4.373 4.373 3.903 0.470 RESID 60 (E): C 175.459 175.459 175.772 -0.313 RESID 60 (E): CA 55.988 55.988 58.422 -2.434 RESID 60 (E): CB 29.662 29.662 28.951 0.711 RESID 60 (E): H 8.410 8.410 8.179 0.231 N HA C CA CB H RESID 3 (L): -4.452 -0.174 0.500 1.012 -0.243 0.087 RESID 4 (I): -4.517 0.059 -1.431 -0.532 0.842 0.424 RESID 5 (E): -0.486 -0.335 -2.138 0.432 -0.036 -0.532 RESID 6 (L): -2.842 -0.127 -1.356 0.408 -0.064 0.118 RESID 7 (L): -3.158 -0.096 -1.007 -0.150 0.170 0.473 RESID 8 (I): -1.196 -0.066 -1.036 -0.508 -0.611 0.139 RESID 9 (V): -0.890 -0.194 -0.171 1.165 -0.559 0.121 RESID 10 (V): -1.307 -0.112 -0.659 0.492 -0.410 0.704 RESID 11 (A): -1.718 -0.135 -0.683 -0.020 -0.596 0.505 RESID 12 (I): 0.956 -0.131 -0.565 0.452 -0.407 0.215 RESID 13 (I): -1.477 -0.175 -0.855 0.435 -0.402 0.433 RESID 14 (G): -2.181 ----- -1.388 0.229 ----- 0.699 RESID 15 (I): -1.897 -0.095 -0.407 0.476 -0.259 0.788 RESID 16 (L): -1.635 0.060 -0.499 -0.137 0.372 0.492 RESID 17 (A): -1.617 -0.155 -1.045 0.169 -0.221 0.426 RESID 18 (A): -3.429 -0.037 -0.188 -0.413 -0.438 0.023 RESID 19 (I): -1.139 -0.248 -0.793 0.493 0.789 -0.017 RESID 20 (A): -3.233 0.204 ----- -1.595 1.691 0.590 RESID 21 (I): -1.063 0.269 ----- -3.471 1.252 -0.117 RESID 22 (P): ----- 0.152 ----- -0.874 0.473 ----- RESID 23 (Q): -3.096 0.101 -1.705 -1.616 -0.636 0.141 RESID 24 (F): -1.339 0.151 -0.755 -1.546 -0.627 -0.188 RESID 25 (S): -1.551 0.364 -1.308 -1.747 0.128 -0.342 RESID 26 (A): 1.540 0.063 -1.057 -0.926 0.270 0.134 RESID 27 (Y): -3.461 0.179 -1.494 -2.053 -0.275 0.148 RESID 28 (R): 2.254 0.314 -2.150 -0.474 1.239 -0.056 RESID 29 (V): -2.174 0.212 -1.184 -2.493 1.194 -0.226 RESID 30 (K): 3.243 0.206 ----- -2.234 0.634 0.103 RESID 31 (A): 0.557 0.216 -1.828 -1.809 0.969 0.539 RESID 32 (Y): -1.513 0.395 -2.059 -3.523 -0.220 0.309 RESID 33 (N): 2.593 0.375 -2.389 -3.093 0.967 -0.550 RESID 34 (S): 0.731 0.077 -1.083 -1.758 0.777 0.457 RESID 35 (A): 0.894 -0.009 -1.702 -1.320 0.660 0.698 RESID 36 (A): -0.045 0.395 -1.570 -1.983 1.003 0.119 RESID 37 (S): -0.751 0.299 -1.590 -3.378 0.352 -0.111 RESID 38 (S): 1.114 0.101 -1.628 -1.752 0.098 -0.006 RESID 39 (D): -2.547 0.210 -0.917 -2.004 -0.505 0.325 RESID 40 (L): 1.535 0.208 -1.135 -0.794 -0.302 0.346 RESID 41 (R): 0.190 0.075 -0.169 0.291 0.200 -0.040 RESID 42 (N): -0.402 0.071 -1.049 -1.134 -0.226 0.319 RESID 43 (L): 1.874 0.107 -1.173 -0.150 -0.041 -0.365 RESID 44 (K): -0.395 -0.210 -0.975 1.137 0.518 0.472 RESID 45 (T): -0.111 -0.151 0.563 0.395 -0.161 0.194 RESID 46 (A): 1.036 -0.083 0.262 0.304 -0.363 0.579 RESID 47 (L): -0.194 0.108 -1.664 -0.302 0.901 0.168 RESID 48 (E): 0.145 -0.319 -0.536 0.755 -0.187 0.416 RESID 49 (S): -0.598 0.188 -0.528 -0.657 0.394 -0.087 RESID 50 (A): -0.551 0.085 -1.697 -0.704 0.436 0.583 RESID 51 (F): -2.357 0.300 -1.751 -2.374 0.764 0.007 RESID 52 (A): 2.668 0.117 -1.186 -0.316 1.415 -0.223 RESID 53 (D): -1.063 0.281 -1.528 -2.833 -0.875 0.385 RESID 54 (D): 0.135 0.146 ----- -2.826 -1.696 0.319 RESID 55 (Q): 1.337 0.092 -1.981 -2.198 0.077 0.239 RESID 56 (T): 3.596 0.149 -0.335 -2.764 2.166 -0.146 RESID 57 (Y): -2.542 0.291 ----- -1.032 -1.040 0.361 RESID 58 (P): ----- 0.246 ----- 2.922 -1.050 ----- RESID 59 (P): ----- 0.293 -0.008 -0.265 0.413 ----- RESID 60 (E): 5.217 0.470 -0.313 -2.434 0.711 0.231 DATA CS_STAT_INFO N RMS: 2.183 ppm Count: 56 Average Difference: 0.644 +/- 2.105 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 60 Average Difference: -0.075 +/- 0.195 ppm DATA CS_STAT_INFO C RMS: 1.241 ppm Count: 52 Average Difference: 1.040 +/- 0.684 ppm DATA CS_STAT_INFO CA RMS: 1.610 ppm Count: 59 Average Difference: 0.875 +/- 1.364 ppm DATA CS_STAT_INFO CB RMS: 0.767 ppm Count: 58 Average Difference: -0.185 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 56 Average Difference: -0.204 +/- 0.316 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 117.491 -4.951 RESID 2 (T): HA 4.713 4.713 4.470 0.243 RESID 2 (T): C 174.853 174.853 175.175 -0.322 RESID 2 (T): CA 59.734 59.734 60.336 -0.602 RESID 2 (T): CB 71.378 71.378 69.877 1.500 RESID 2 (T): H 8.189 8.189 7.026 1.163 RESID 3 (L): N 121.600 121.600 125.553 -3.953 RESID 3 (L): HA 4.101 4.101 4.206 -0.105 RESID 3 (L): C 178.488 178.488 178.564 -0.076 RESID 3 (L): CA 58.153 58.153 56.578 1.575 RESID 3 (L): CB 41.443 41.443 41.380 0.063 RESID 3 (L): H 8.997 8.997 8.860 0.137 RESID 4 (I): N 116.394 116.394 120.130 -3.736 RESID 4 (I): HA 3.798 3.798 3.652 0.146 RESID 4 (I): C 176.847 176.847 178.019 -1.172 RESID 4 (I): CA 63.784 63.784 64.557 -0.773 RESID 4 (I): CB 37.077 37.077 36.370 0.707 RESID 4 (I): H 8.173 8.173 7.620 0.553 RESID 5 (E): N 118.842 118.842 119.216 -0.374 RESID 5 (E): HA 3.773 3.773 4.022 -0.249 RESID 5 (E): C 177.554 177.554 179.563 -2.009 RESID 5 (E): CA 59.598 59.598 59.437 0.161 RESID 5 (E): CB 28.852 28.852 28.857 -0.005 RESID 5 (E): H 7.394 7.394 7.951 -0.557 RESID 6 (L): N 117.867 117.867 119.599 -1.732 RESID 6 (L): HA 3.916 3.916 4.004 -0.088 RESID 6 (L): C 177.832 177.832 179.263 -1.431 RESID 6 (L): CA 58.013 58.013 57.422 0.591 RESID 6 (L): CB 41.610 41.610 41.539 0.071 RESID 6 (L): H 7.885 7.885 7.443 0.442 RESID 7 (L): N 117.636 117.636 120.731 -3.095 RESID 7 (L): HA 3.890 3.890 4.004 -0.114 RESID 7 (L): C 178.135 178.135 178.745 -0.610 RESID 7 (L): CA 57.912 57.912 58.061 -0.149 RESID 7 (L): CB 41.467 41.467 41.800 -0.333 RESID 7 (L): H 8.328 8.328 7.824 0.504 RESID 8 (I): N 117.838 117.838 119.190 -1.352 RESID 8 (I): HA 3.569 3.569 3.589 -0.020 RESID 8 (I): C 177.150 177.150 177.863 -0.713 RESID 8 (I): CA 65.202 65.202 65.800 -0.598 RESID 8 (I): CB 37.215 37.215 37.846 -0.631 RESID 8 (I): H 8.054 8.054 7.743 0.311 RESID 9 (V): N 118.866 118.866 120.093 -1.227 RESID 9 (V): HA 3.482 3.482 3.565 -0.083 RESID 9 (V): C 177.352 177.352 177.848 -0.496 RESID 9 (V): CA 67.632 67.632 67.216 0.416 RESID 9 (V): CB 31.282 31.282 31.608 -0.327 RESID 9 (V): H 8.026 8.026 7.883 0.143 RESID 10 (V): N 118.095 118.095 118.687 -0.592 RESID 10 (V): HA 3.443 3.443 3.646 -0.203 RESID 10 (V): C 176.948 176.948 177.392 -0.444 RESID 10 (V): CA 67.134 67.134 65.513 1.621 RESID 10 (V): CB 30.978 30.978 31.576 -0.598 RESID 10 (V): H 8.399 8.399 8.110 0.289 RESID 11 (A): N 121.128 121.128 122.971 -1.843 RESID 11 (A): HA 3.921 3.921 4.051 -0.131 RESID 11 (A): C 178.816 178.816 179.371 -0.555 RESID 11 (A): CA 55.340 55.340 55.321 0.019 RESID 11 (A): CB 17.668 17.668 18.327 -0.659 RESID 11 (A): H 8.327 8.327 7.705 0.622 RESID 12 (I): N 116.336 116.336 115.763 0.573 RESID 12 (I): HA 3.562 3.562 3.661 -0.099 RESID 12 (I): C 177.403 177.403 177.999 -0.596 RESID 12 (I): CA 65.303 65.303 64.820 0.483 RESID 12 (I): CB 37.357 37.357 37.714 -0.357 RESID 12 (I): H 8.275 8.275 7.918 0.357 RESID 13 (I): N 118.949 118.949 120.243 -1.294 RESID 13 (I): HA 3.548 3.548 3.743 -0.195 RESID 13 (I): C 177.352 177.352 178.250 -0.898 RESID 13 (I): CA 65.410 65.410 64.925 0.485 RESID 13 (I): CB 36.772 36.772 37.151 -0.379 RESID 13 (I): H 8.313 8.313 8.067 0.246 RESID 14 (G): N 106.566 106.566 108.869 -2.303 RESID 14 (G): C 174.576 174.576 176.325 -1.749 RESID 14 (G): CA 47.509 47.509 47.282 0.226 RESID 14 (G): H 8.656 8.656 7.885 0.771 RESID 15 (I): N 121.111 121.111 123.006 -1.895 RESID 15 (I): HA 3.626 3.626 3.894 -0.268 RESID 15 (I): C 177.226 177.226 177.789 -0.563 RESID 15 (I): CA 65.302 65.302 62.380 2.922 RESID 15 (I): CB 37.740 37.740 36.900 0.840 RESID 15 (I): H 8.310 8.310 7.713 0.597 RESID 16 (L): N 117.956 117.956 119.948 -1.992 RESID 16 (L): HA 3.966 3.966 3.913 0.053 RESID 16 (L): C 178.665 178.665 179.248 -0.583 RESID 16 (L): CA 57.709 57.709 58.004 -0.295 RESID 16 (L): CB 41.500 41.500 40.828 0.672 RESID 16 (L): H 8.250 8.250 8.063 0.187 RESID 17 (A): N 119.727 119.727 121.582 -1.855 RESID 17 (A): HA 3.916 3.916 4.031 -0.115 RESID 17 (A): C 178.160 178.160 179.154 -0.994 RESID 17 (A): CA 55.059 55.059 55.005 0.054 RESID 17 (A): CB 17.853 17.853 18.016 -0.163 RESID 17 (A): H 8.640 8.640 8.161 0.479 RESID 18 (A): N 117.791 117.791 120.992 -3.201 RESID 18 (A): HA 4.040 4.040 4.090 -0.050 RESID 18 (A): C 178.841 178.841 179.103 -0.262 RESID 18 (A): CA 54.446 54.446 54.763 -0.317 RESID 18 (A): CB 18.169 18.169 18.642 -0.473 RESID 18 (A): H 7.983 7.983 7.832 0.151 RESID 19 (I): N 112.844 112.844 114.440 -1.596 RESID 19 (I): HA 3.988 3.988 4.211 -0.223 RESID 19 (I): C 176.696 176.696 177.565 -0.869 RESID 19 (I): CA 63.024 63.024 62.711 0.313 RESID 19 (I): CB 38.555 38.555 37.754 0.801 RESID 19 (I): H 7.701 7.701 7.861 -0.160 RESID 20 (A): N 120.774 120.774 123.632 -2.858 RESID 20 (A): HA 4.271 4.271 4.078 0.193 RESID 20 (A): CA 53.551 53.551 55.060 -1.510 RESID 20 (A): CB 19.883 19.883 18.247 1.636 RESID 20 (A): H 8.086 8.086 7.602 0.484 RESID 21 (I): N 117.619 117.619 118.475 -0.856 RESID 21 (I): HA 4.224 4.224 3.870 0.354 RESID 21 (I): CA 62.626 62.626 67.049 -4.423 RESID 21 (I): CB 36.834 36.834 35.821 1.013 RESID 21 (I): H 8.056 8.056 8.202 -0.146 RESID 22 (P): HA 4.384 4.384 4.269 0.115 RESID 22 (P): CA 65.209 65.209 66.001 -0.792 RESID 22 (P): CB 31.528 31.528 31.049 0.479 RESID 23 (Q): N 115.494 115.494 118.360 -2.866 RESID 23 (Q): HA 4.200 4.200 4.147 0.053 RESID 23 (Q): C 176.898 176.898 178.304 -1.406 RESID 23 (Q): CA 57.426 57.426 58.883 -1.457 RESID 23 (Q): CB 28.037 28.037 28.740 -0.703 RESID 23 (Q): H 8.123 8.123 7.904 0.219 RESID 24 (F): N 118.541 118.541 118.604 -0.063 RESID 24 (F): HA 4.672 4.672 4.634 0.038 RESID 24 (F): C 176.494 176.494 177.221 -0.727 RESID 24 (F): CA 58.317 58.317 59.575 -1.258 RESID 24 (F): CB 38.912 38.912 39.926 -1.014 RESID 24 (F): H 8.068 8.068 8.253 -0.185 RESID 25 (S): N 115.228 115.228 117.257 -2.029 RESID 25 (S): HA 4.278 4.278 4.073 0.205 RESID 25 (S): C 175.308 175.308 176.503 -1.195 RESID 25 (S): CA 60.288 60.288 62.249 -1.961 RESID 25 (S): CB 63.278 63.278 63.209 0.069 RESID 25 (S): H 8.081 8.081 8.533 -0.452 RESID 26 (A): N 123.792 123.792 122.504 1.288 RESID 26 (A): HA 4.196 4.196 4.150 0.046 RESID 26 (A): C 178.387 178.387 179.225 -0.838 RESID 26 (A): CA 53.649 53.649 54.514 -0.865 RESID 26 (A): CB 18.468 18.468 18.094 0.374 RESID 26 (A): H 8.151 8.151 8.029 0.122 RESID 27 (Y): N 116.956 116.956 120.042 -3.086 RESID 27 (Y): HA 4.380 4.380 4.075 0.305 RESID 27 (Y): C 176.090 176.090 177.459 -1.369 RESID 27 (Y): CA 58.961 58.961 61.550 -2.589 RESID 27 (Y): CB 38.370 38.370 38.311 0.059 RESID 27 (Y): H 7.830 7.830 7.444 0.386 RESID 28 (R): N 119.962 119.962 118.140 1.822 RESID 28 (R): HA 4.134 4.134 3.836 0.298 RESID 28 (R): C 176.595 176.595 178.710 -2.115 RESID 28 (R): CA 57.237 57.237 59.093 -1.855 RESID 28 (R): CB 30.472 30.472 30.103 0.369 RESID 28 (R): H 7.814 7.814 7.620 0.194 RESID 29 (V): N 118.483 118.483 120.177 -1.694 RESID 29 (V): HA 3.966 3.966 3.657 0.309 RESID 29 (V): C 176.545 176.545 177.458 -0.913 RESID 29 (V): CA 63.457 63.457 66.579 -3.122 RESID 29 (V): CB 32.216 32.216 31.327 0.889 RESID 29 (V): H 7.819 7.819 7.895 -0.076 RESID 30 (K): N 122.256 122.256 119.180 3.076 RESID 30 (K): HA 4.199 4.199 4.075 0.124 RESID 30 (K): CA 57.014 57.014 59.307 -2.293 RESID 30 (K): CB 32.637 32.637 31.850 0.787 RESID 30 (K): H 7.962 7.962 8.024 -0.062 RESID 31 (A): N 122.625 122.625 122.592 0.033 RESID 31 (A): HA 4.208 4.208 3.949 0.259 RESID 31 (A): C 177.680 177.680 179.531 -1.851 RESID 31 (A): CA 52.849 52.849 54.486 -1.637 RESID 31 (A): CB 19.030 19.030 17.615 1.415 RESID 31 (A): H 8.053 8.053 7.725 0.328 RESID 32 (Y): N 118.444 118.444 119.570 -1.126 RESID 32 (Y): HA 4.448 4.448 4.101 0.347 RESID 32 (Y): C 175.686 175.686 177.439 -1.753 RESID 32 (Y): CA 58.576 58.576 61.620 -3.044 RESID 32 (Y): CB 38.471 38.471 38.679 -0.208 RESID 32 (Y): H 8.016 8.016 7.766 0.250 RESID 33 (N): N 119.421 119.421 116.354 3.067 RESID 33 (N): HA 4.653 4.653 4.417 0.236 RESID 33 (N): C 175.510 175.510 177.158 -1.648 RESID 33 (N): CA 53.558 53.558 56.349 -2.791 RESID 33 (N): CB 38.791 38.791 38.791 0.000 RESID 33 (N): H 8.174 8.174 7.904 0.270 RESID 34 (S): N 116.151 116.151 115.695 0.456 RESID 34 (S): HA 4.359 4.359 4.290 0.069 RESID 34 (S): C 174.727 174.727 175.958 -1.231 RESID 34 (S): CA 59.127 59.127 61.249 -2.122 RESID 34 (S): CB 63.582 63.582 63.070 0.512 RESID 34 (S): H 8.143 8.143 8.088 0.055 RESID 35 (A): N 125.119 125.119 123.234 1.885 RESID 35 (A): HA 4.337 4.337 4.052 0.285 RESID 35 (A): C 177.807 177.807 179.129 -1.322 RESID 35 (A): CA 53.051 53.051 54.752 -1.701 RESID 35 (A): CB 18.962 18.962 18.020 0.942 RESID 35 (A): H 8.204 8.204 7.575 0.629 RESID 36 (A): N 121.508 121.508 121.145 0.363 RESID 36 (A): HA 4.290 4.290 3.928 0.362 RESID 36 (A): C 178.059 178.059 179.752 -1.693 RESID 36 (A): CA 52.950 52.950 54.950 -2.000 RESID 36 (A): CB 19.030 19.030 17.845 1.185 RESID 36 (A): H 8.134 8.134 7.734 0.400 RESID 37 (S): N 113.501 113.501 114.279 -0.778 RESID 37 (S): HA 4.365 4.365 4.087 0.278 RESID 37 (S): C 175.384 175.384 177.128 -1.744 RESID 37 (S): CA 59.127 59.127 61.992 -2.865 RESID 37 (S): CB 63.379 63.379 62.638 0.741 RESID 37 (S): H 8.071 8.071 8.055 0.016 RESID 38 (S): N 117.437 117.437 116.311 1.126 RESID 38 (S): HA 4.371 4.371 4.360 0.011 RESID 38 (S): C 174.828 174.828 176.306 -1.478 RESID 38 (S): CA 59.485 59.485 60.767 -1.282 RESID 38 (S): CB 63.379 63.379 63.225 0.154 RESID 38 (S): H 8.170 8.170 7.680 0.490 RESID 39 (D): N 121.556 121.556 123.483 -1.927 RESID 39 (D): HA 4.596 4.596 4.437 0.159 RESID 39 (D): C 177.226 177.226 178.221 -0.995 RESID 39 (D): CA 55.191 55.191 57.166 -1.976 RESID 39 (D): CB 40.395 40.395 40.937 -0.542 RESID 39 (D): H 8.216 8.216 8.111 0.105 RESID 40 (L): N 121.423 121.423 119.326 2.097 RESID 40 (L): HA 4.182 4.182 4.097 0.085 RESID 40 (L): C 178.109 178.109 179.186 -1.077 RESID 40 (L): CA 56.702 56.702 57.213 -0.511 RESID 40 (L): CB 41.508 41.508 41.758 -0.250 RESID 40 (L): H 8.265 8.265 8.278 -0.013 RESID 41 (R): N 119.425 119.425 119.797 -0.372 RESID 41 (R): HA 4.060 4.060 4.036 0.024 RESID 41 (R): C 178.160 178.160 178.239 -0.079 RESID 41 (R): CA 58.926 58.926 58.497 0.429 RESID 41 (R): CB 29.763 29.763 29.490 0.273 RESID 41 (R): H 8.109 8.109 7.734 0.375 RESID 42 (N): N 117.770 117.770 118.621 -0.851 RESID 42 (N): HA 4.623 4.623 4.523 0.100 RESID 42 (N): C 177.049 177.049 178.020 -0.971 RESID 42 (N): CA 54.671 54.671 56.039 -1.368 RESID 42 (N): CB 37.965 37.965 38.190 -0.224 RESID 42 (N): H 8.239 8.239 7.964 0.275 RESID 43 (L): N 122.159 122.159 119.325 2.834 RESID 43 (L): HA 4.158 4.158 4.101 0.057 RESID 43 (L): C 177.504 177.504 178.577 -1.073 RESID 43 (L): CA 57.507 57.507 57.351 0.156 RESID 43 (L): CB 41.739 41.739 41.750 -0.011 RESID 43 (L): H 8.048 8.048 8.286 -0.238 RESID 44 (K): N 119.015 119.015 120.085 -1.070 RESID 44 (K): HA 3.896 3.896 3.964 -0.068 RESID 44 (K): C 178.059 178.059 178.489 -0.430 RESID 44 (K): CA 60.139 60.139 59.810 0.329 RESID 44 (K): CB 32.396 32.396 32.266 0.130 RESID 44 (K): H 8.212 8.212 7.804 0.408 RESID 45 (T): N 113.770 113.770 114.959 -1.189 RESID 45 (T): HA 4.032 4.032 4.064 -0.032 RESID 45 (T): C 176.469 176.469 176.103 0.366 RESID 45 (T): CA 65.303 65.303 66.004 -0.701 RESID 45 (T): CB 68.645 68.645 68.609 0.036 RESID 45 (T): H 8.080 8.080 8.000 0.080 RESID 46 (A): N 124.926 124.926 123.915 1.011 RESID 46 (A): HA 4.173 4.173 4.099 0.074 RESID 46 (A): C 179.977 179.977 179.869 0.108 RESID 46 (A): CA 54.880 54.880 55.193 -0.313 RESID 46 (A): CB 18.228 18.228 18.098 0.130 RESID 46 (A): H 8.048 8.048 7.505 0.543 RESID 47 (L): N 118.030 118.030 118.948 -0.918 RESID 47 (L): HA 4.088 4.088 4.024 0.064 RESID 47 (L): C 177.832 177.832 179.534 -1.702 RESID 47 (L): CA 57.388 57.388 58.157 -0.769 RESID 47 (L): CB 41.812 41.812 41.369 0.443 RESID 47 (L): H 8.257 8.257 7.667 0.590 RESID 48 (E): N 117.324 117.324 119.357 -2.033 RESID 48 (E): HA 4.053 4.053 4.137 -0.084 RESID 48 (E): C 178.690 178.690 179.675 -0.985 RESID 48 (E): CA 58.823 58.823 59.390 -0.567 RESID 48 (E): CB 28.649 28.649 29.030 -0.381 RESID 48 (E): H 8.282 8.282 8.678 -0.396 RESID 49 (S): N 114.057 114.057 116.376 -2.319 RESID 49 (S): HA 4.330 4.330 4.224 0.106 RESID 49 (S): C 175.283 175.283 176.561 -1.278 RESID 49 (S): CA 60.589 60.589 61.443 -0.854 RESID 49 (S): CB 63.076 63.076 63.014 0.062 RESID 49 (S): H 8.059 8.059 8.074 -0.015 RESID 50 (A): N 123.125 123.125 124.514 -1.389 RESID 50 (A): HA 4.150 4.150 4.160 -0.010 RESID 50 (A): C 178.034 178.034 179.211 -1.177 RESID 50 (A): CA 53.760 53.760 54.892 -1.132 RESID 50 (A): CB 18.524 18.524 18.432 0.092 RESID 50 (A): H 7.776 7.776 7.733 0.043 RESID 51 (F): N 114.586 114.586 118.378 -3.792 RESID 51 (F): HA 4.590 4.590 4.299 0.291 RESID 51 (F): C 175.560 175.560 175.300 0.260 RESID 51 (F): CA 57.941 57.941 59.058 -1.117 RESID 51 (F): CB 39.306 39.306 39.511 -0.205 RESID 51 (F): H 7.782 7.782 8.028 -0.246 RESID 52 (A): N 122.550 122.550 118.977 3.573 RESID 52 (A): HA 4.333 4.333 4.168 0.165 RESID 52 (A): C 177.529 177.529 178.653 -1.124 RESID 52 (A): CA 52.950 52.950 52.751 0.199 RESID 52 (A): CB 19.334 19.334 18.730 0.604 RESID 52 (A): H 7.731 7.731 7.751 -0.020 RESID 53 (D): N 118.118 118.118 119.882 -1.764 RESID 53 (D): HA 4.664 4.664 4.430 0.234 RESID 53 (D): C 175.686 175.686 176.574 -0.888 RESID 53 (D): CA 53.861 53.861 56.252 -2.391 RESID 53 (D): CB 40.118 40.118 41.324 -1.206 RESID 53 (D): H 8.230 8.230 7.840 0.390 RESID 54 (D): N 119.502 119.502 118.596 0.906 RESID 54 (D): HA 4.664 4.664 4.813 -0.149 RESID 54 (D): CA 53.861 53.861 54.309 -0.448 RESID 54 (D): CB 39.888 39.888 41.343 -1.455 RESID 54 (D): H 8.217 8.217 7.785 0.432 RESID 55 (Q): N 119.498 119.498 124.520 -5.022 RESID 55 (Q): HA 4.323 4.323 4.588 -0.265 RESID 55 (Q): C 175.712 175.712 176.215 -0.503 RESID 55 (Q): CA 55.812 55.812 55.046 0.766 RESID 55 (Q): CB 29.358 29.358 29.127 0.231 RESID 55 (Q): H 8.160 8.160 8.427 -0.267 RESID 56 (T): N 114.937 114.937 111.373 3.564 RESID 56 (T): HA 4.217 4.217 4.203 0.014 RESID 56 (T): C 173.642 173.642 174.827 -1.185 RESID 56 (T): CA 61.962 61.962 62.512 -0.550 RESID 56 (T): CB 69.556 69.556 68.949 0.607 RESID 56 (T): H 7.999 7.999 7.763 0.236 RESID 57 (Y): N 122.914 122.914 120.808 2.106 RESID 57 (Y): HA 4.837 4.837 4.635 0.202 RESID 57 (Y): CA 55.439 55.439 53.565 1.874 RESID 57 (Y): CB 38.268 38.268 37.777 0.491 RESID 57 (Y): H 8.113 8.113 7.899 0.214 RESID 58 (P): HA 4.824 4.824 4.569 0.255 RESID 58 (P): CA 62.976 62.976 61.721 1.256 RESID 58 (P): CB 30.788 30.788 31.686 -0.898 RESID 59 (P): HA 4.482 4.482 4.305 0.177 RESID 59 (P): C 176.873 176.873 176.414 0.459 RESID 59 (P): CA 62.911 62.911 63.619 -0.708 RESID 59 (P): CB 31.991 31.991 31.977 0.014 RESID 60 (E): N 120.610 120.610 117.234 3.376 RESID 60 (E): HA 4.373 4.373 4.142 0.231 RESID 60 (E): C 175.459 175.459 175.630 -0.171 RESID 60 (E): CA 55.988 55.988 56.902 -0.914 RESID 60 (E): CB 29.662 29.662 27.900 1.762 RESID 60 (E): H 8.410 8.410 8.513 -0.103 N HA C CA CB H RESID 3 (L): -3.953 -0.105 -0.076 1.575 0.063 0.137 RESID 4 (I): -3.736 0.146 -1.172 -0.773 0.707 0.553 RESID 5 (E): -0.374 -0.249 -2.009 0.161 -0.005 -0.557 RESID 6 (L): -1.732 -0.088 -1.431 0.591 0.071 0.442 RESID 7 (L): -3.095 -0.114 -0.610 -0.149 -0.333 0.504 RESID 8 (I): -1.352 -0.020 -0.713 -0.598 -0.631 0.311 RESID 9 (V): -1.227 -0.083 -0.496 0.416 -0.327 0.143 RESID 10 (V): -0.592 -0.203 -0.444 1.621 -0.598 0.289 RESID 11 (A): -1.843 -0.131 -0.555 0.019 -0.659 0.622 RESID 12 (I): 0.573 -0.099 -0.596 0.483 -0.357 0.357 RESID 13 (I): -1.294 -0.195 -0.898 0.485 -0.379 0.246 RESID 14 (G): -2.303 ----- -1.749 0.226 ----- 0.771 RESID 15 (I): -1.895 -0.268 -0.563 2.922 0.840 0.597 RESID 16 (L): -1.992 0.053 -0.583 -0.295 0.672 0.187 RESID 17 (A): -1.855 -0.115 -0.994 0.054 -0.163 0.479 RESID 18 (A): -3.201 -0.050 -0.262 -0.317 -0.473 0.151 RESID 19 (I): -1.596 -0.223 -0.869 0.313 0.801 -0.160 RESID 20 (A): -2.858 0.193 ----- -1.510 1.636 0.484 RESID 21 (I): -0.856 0.354 ----- -4.423 1.013 -0.146 RESID 22 (P): ----- 0.115 ----- -0.792 0.479 ----- RESID 23 (Q): -2.866 0.053 -1.406 -1.457 -0.703 0.219 RESID 24 (F): -0.063 0.038 -0.727 -1.258 -1.014 -0.185 RESID 25 (S): -2.029 0.205 -1.195 -1.961 0.069 -0.452 RESID 26 (A): 1.288 0.046 -0.838 -0.865 0.374 0.122 RESID 27 (Y): -3.086 0.305 -1.369 -2.589 0.059 0.386 RESID 28 (R): 1.822 0.298 -2.115 -1.855 0.369 0.194 RESID 29 (V): -1.694 0.309 -0.913 -3.122 0.889 -0.076 RESID 30 (K): 3.076 0.124 ----- -2.293 0.787 -0.062 RESID 31 (A): 0.033 0.259 -1.851 -1.637 1.415 0.328 RESID 32 (Y): -1.126 0.347 -1.753 -3.044 -0.208 0.250 RESID 33 (N): 3.067 0.236 -1.648 -2.791 0.000 0.270 RESID 34 (S): 0.456 0.069 -1.231 -2.122 0.512 0.055 RESID 35 (A): 1.885 0.285 -1.322 -1.701 0.942 0.629 RESID 36 (A): 0.363 0.362 -1.693 -2.000 1.185 0.400 RESID 37 (S): -0.778 0.278 -1.744 -2.865 0.741 0.016 RESID 38 (S): 1.126 0.011 -1.478 -1.282 0.154 0.490 RESID 39 (D): -1.927 0.159 -0.995 -1.976 -0.542 0.105 RESID 40 (L): 2.097 0.085 -1.077 -0.511 -0.250 -0.013 RESID 41 (R): -0.372 0.024 -0.079 0.429 0.273 0.375 RESID 42 (N): -0.851 0.100 -0.971 -1.368 -0.224 0.275 RESID 43 (L): 2.834 0.057 -1.073 0.156 -0.011 -0.238 RESID 44 (K): -1.070 -0.068 -0.430 0.329 0.130 0.408 RESID 45 (T): -1.189 -0.032 0.366 -0.701 0.036 0.080 RESID 46 (A): 1.011 0.074 0.108 -0.313 0.130 0.543 RESID 47 (L): -0.918 0.064 -1.702 -0.769 0.443 0.590 RESID 48 (E): -2.033 -0.084 -0.985 -0.567 -0.381 -0.396 RESID 49 (S): -2.319 0.106 -1.278 -0.854 0.062 -0.015 RESID 50 (A): -1.389 -0.010 -1.177 -1.132 0.092 0.043 RESID 51 (F): -3.792 0.291 0.260 -1.117 -0.205 -0.246 RESID 52 (A): 3.573 0.165 -1.124 0.199 0.604 -0.020 RESID 53 (D): -1.764 0.234 -0.888 -2.391 -1.206 0.390 RESID 54 (D): 0.906 -0.149 ----- -0.448 -1.455 0.432 RESID 55 (Q): -5.022 -0.265 -0.503 0.766 0.231 -0.267 RESID 56 (T): 3.564 0.014 -1.185 -0.550 0.607 0.236 RESID 57 (Y): 2.106 0.202 ----- 1.874 0.491 0.214 RESID 58 (P): ----- 0.255 ----- 1.256 -0.898 ----- RESID 59 (P): ----- 0.177 0.459 -0.708 0.014 ----- RESID 60 (E): 3.376 0.231 -0.171 -0.914 1.762 -0.103 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 56 Average Difference: 0.747 +/- 2.157 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 60 Average Difference: -0.064 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 1.107 ppm Count: 52 Average Difference: 0.924 +/- 0.616 ppm DATA CS_STAT_INFO CA RMS: 1.527 ppm Count: 59 Average Difference: 0.724 +/- 1.356 ppm DATA CS_STAT_INFO CB RMS: 0.698 ppm Count: 58 Average Difference: -0.157 +/- 0.686 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 56 Average Difference: -0.206 +/- 0.323 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (T): N 112.540 112.540 119.814 -7.274 RESID 2 (T): HA 4.713 4.713 4.842 -0.129 RESID 2 (T): C 174.853 174.853 175.522 -0.669 RESID 2 (T): CA 59.734 59.734 61.606 -1.872 RESID 2 (T): CB 71.378 71.378 70.538 0.840 RESID 2 (T): H 8.189 8.189 8.202 -0.013 RESID 3 (L): N 121.600 121.600 123.676 -2.076 RESID 3 (L): HA 4.101 4.101 4.226 -0.125 RESID 3 (L): C 178.488 178.488 177.933 0.555 RESID 3 (L): CA 58.153 58.153 57.321 0.832 RESID 3 (L): CB 41.443 41.443 41.800 -0.357 RESID 3 (L): H 8.997 8.997 8.882 0.115 RESID 4 (I): N 116.394 116.394 119.424 -3.030 RESID 4 (I): HA 3.798 3.798 4.106 -0.308 RESID 4 (I): C 176.847 176.847 178.048 -1.201 RESID 4 (I): CA 63.784 63.784 63.681 0.103 RESID 4 (I): CB 37.077 37.077 36.299 0.778 RESID 4 (I): H 8.173 8.173 7.934 0.239 RESID 5 (E): N 118.842 118.842 119.857 -1.015 RESID 5 (E): HA 3.773 3.773 4.173 -0.400 RESID 5 (E): C 177.554 177.554 179.406 -1.852 RESID 5 (E): CA 59.598 59.598 59.445 0.153 RESID 5 (E): CB 28.852 28.852 28.874 -0.022 RESID 5 (E): H 7.394 7.394 8.653 -1.259 RESID 6 (L): N 117.867 117.867 117.944 -0.077 RESID 6 (L): HA 3.916 3.916 4.291 -0.375 RESID 6 (L): C 177.832 177.832 178.652 -0.820 RESID 6 (L): CA 58.013 58.013 58.285 -0.272 RESID 6 (L): CB 41.610 41.610 41.100 0.510 RESID 6 (L): H 7.885 7.885 7.867 0.018 RESID 7 (L): N 117.636 117.636 120.847 -3.211 RESID 7 (L): HA 3.890 3.890 4.065 -0.175 RESID 7 (L): C 178.135 178.135 178.986 -0.851 RESID 7 (L): CA 57.912 57.912 57.760 0.152 RESID 7 (L): CB 41.467 41.467 41.287 0.180 RESID 7 (L): H 8.328 8.328 7.345 0.983 RESID 8 (I): N 117.838 117.838 119.596 -1.758 RESID 8 (I): HA 3.569 3.569 3.688 -0.119 RESID 8 (I): C 177.150 177.150 178.027 -0.877 RESID 8 (I): CA 65.202 65.202 65.588 -0.386 RESID 8 (I): CB 37.215 37.215 37.915 -0.700 RESID 8 (I): H 8.054 8.054 7.878 0.176 RESID 9 (V): N 118.866 118.866 119.802 -0.936 RESID 9 (V): HA 3.482 3.482 3.716 -0.234 RESID 9 (V): C 177.352 177.352 177.475 -0.123 RESID 9 (V): CA 67.632 67.632 66.468 1.164 RESID 9 (V): CB 31.282 31.282 31.884 -0.603 RESID 9 (V): H 8.026 8.026 7.746 0.280 RESID 10 (V): N 118.095 118.095 119.021 -0.926 RESID 10 (V): HA 3.443 3.443 3.640 -0.197 RESID 10 (V): C 176.948 176.948 177.007 -0.059 RESID 10 (V): CA 67.134 67.134 65.682 1.452 RESID 10 (V): CB 30.978 30.978 31.398 -0.420 RESID 10 (V): H 8.399 8.399 7.748 0.651 RESID 11 (A): N 121.128 121.128 122.939 -1.811 RESID 11 (A): HA 3.921 3.921 4.049 -0.128 RESID 11 (A): C 178.816 178.816 179.418 -0.602 RESID 11 (A): CA 55.340 55.340 55.322 0.018 RESID 11 (A): CB 17.668 17.668 18.247 -0.579 RESID 11 (A): H 8.327 8.327 7.520 0.807 RESID 12 (I): N 116.336 116.336 115.708 0.628 RESID 12 (I): HA 3.562 3.562 3.653 -0.091 RESID 12 (I): C 177.403 177.403 177.997 -0.594 RESID 12 (I): CA 65.303 65.303 64.732 0.571 RESID 12 (I): CB 37.357 37.357 37.684 -0.327 RESID 12 (I): H 8.275 8.275 7.814 0.461 RESID 13 (I): N 118.949 118.949 120.565 -1.616 RESID 13 (I): HA 3.548 3.548 3.688 -0.140 RESID 13 (I): C 177.352 177.352 178.142 -0.790 RESID 13 (I): CA 65.410 65.410 65.095 0.315 RESID 13 (I): CB 36.772 36.772 37.221 -0.449 RESID 13 (I): H 8.313 8.313 8.015 0.298 RESID 14 (G): N 106.566 106.566 108.642 -2.076 RESID 14 (G): C 174.576 174.576 176.177 -1.601 RESID 14 (G): CA 47.509 47.509 47.343 0.166 RESID 14 (G): H 8.656 8.656 7.869 0.787 RESID 15 (I): N 121.111 121.111 122.978 -1.867 RESID 15 (I): HA 3.626 3.626 3.925 -0.299 RESID 15 (I): C 177.226 177.226 177.485 -0.259 RESID 15 (I): CA 65.302 65.302 62.972 2.329 RESID 15 (I): CB 37.740 37.740 37.899 -0.159 RESID 15 (I): H 8.310 8.310 7.373 0.937 RESID 16 (L): N 117.956 117.956 119.998 -2.042 RESID 16 (L): HA 3.966 3.966 3.828 0.138 RESID 16 (L): C 178.665 178.665 179.423 -0.758 RESID 16 (L): CA 57.709 57.709 57.925 -0.216 RESID 16 (L): CB 41.500 41.500 41.013 0.487 RESID 16 (L): H 8.250 8.250 7.846 0.404 RESID 17 (A): N 119.727 119.727 121.147 -1.420 RESID 17 (A): HA 3.916 3.916 4.055 -0.139 RESID 17 (A): C 178.160 178.160 179.144 -0.984 RESID 17 (A): CA 55.059 55.059 54.901 0.158 RESID 17 (A): CB 17.853 17.853 18.044 -0.191 RESID 17 (A): H 8.640 8.640 8.121 0.519 RESID 18 (A): N 117.791 117.791 121.475 -3.684 RESID 18 (A): HA 4.040 4.040 4.051 -0.011 RESID 18 (A): C 178.841 178.841 179.286 -0.445 RESID 18 (A): CA 54.446 54.446 54.918 -0.472 RESID 18 (A): CB 18.169 18.169 18.631 -0.462 RESID 18 (A): H 7.983 7.983 7.697 0.286 RESID 19 (I): N 112.844 112.844 113.939 -1.095 RESID 19 (I): HA 3.988 3.988 4.162 -0.174 RESID 19 (I): C 176.696 176.696 177.528 -0.832 RESID 19 (I): CA 63.024 63.024 63.048 -0.024 RESID 19 (I): CB 38.555 38.555 37.674 0.881 RESID 19 (I): H 7.701 7.701 7.983 -0.282 RESID 20 (A): N 120.774 120.774 123.676 -2.902 RESID 20 (A): HA 4.271 4.271 4.112 0.159 RESID 20 (A): CA 53.551 53.551 54.988 -1.437 RESID 20 (A): CB 19.883 19.883 18.138 1.745 RESID 20 (A): H 8.086 8.086 7.263 0.823 RESID 21 (I): N 117.619 117.619 118.969 -1.350 RESID 21 (I): HA 4.224 4.224 3.920 0.304 RESID 21 (I): CA 62.626 62.626 66.168 -3.542 RESID 21 (I): CB 36.834 36.834 35.505 1.329 RESID 21 (I): H 8.056 8.056 8.139 -0.083 RESID 22 (P): HA 4.384 4.384 4.269 0.115 RESID 22 (P): CA 65.209 65.209 65.999 -0.790 RESID 22 (P): CB 31.528 31.528 30.998 0.530 RESID 23 (Q): N 115.494 115.494 118.729 -3.235 RESID 23 (Q): HA 4.200 4.200 4.124 0.076 RESID 23 (Q): C 176.898 176.898 177.884 -0.986 RESID 23 (Q): CA 57.426 57.426 58.767 -1.341 RESID 23 (Q): CB 28.037 28.037 28.288 -0.251 RESID 23 (Q): H 8.123 8.123 8.015 0.108 RESID 24 (F): N 118.541 118.541 119.454 -0.913 RESID 24 (F): HA 4.672 4.672 4.686 -0.014 RESID 24 (F): C 176.494 176.494 177.015 -0.521 RESID 24 (F): CA 58.317 58.317 58.899 -0.582 RESID 24 (F): CB 38.912 38.912 40.573 -1.661 RESID 24 (F): H 8.068 8.068 8.139 -0.071 RESID 25 (S): N 115.228 115.228 117.025 -1.797 RESID 25 (S): HA 4.278 4.278 3.914 0.364 RESID 25 (S): C 175.308 175.308 176.535 -1.227 RESID 25 (S): CA 60.288 60.288 62.316 -2.028 RESID 25 (S): CB 63.278 63.278 63.182 0.096 RESID 25 (S): H 8.081 8.081 8.481 -0.400 RESID 26 (A): N 123.792 123.792 122.770 1.022 RESID 26 (A): HA 4.196 4.196 4.088 0.108 RESID 26 (A): C 178.387 178.387 179.408 -1.021 RESID 26 (A): CA 53.649 53.649 54.742 -1.093 RESID 26 (A): CB 18.468 18.468 18.101 0.367 RESID 26 (A): H 8.151 8.151 7.882 0.269 RESID 27 (Y): N 116.956 116.956 119.832 -2.876 RESID 27 (Y): HA 4.380 4.380 4.155 0.225 RESID 27 (Y): C 176.090 176.090 177.573 -1.483 RESID 27 (Y): CA 58.961 58.961 61.649 -2.688 RESID 27 (Y): CB 38.370 38.370 38.546 -0.176 RESID 27 (Y): H 7.830 7.830 7.485 0.345 RESID 28 (R): N 119.962 119.962 118.196 1.766 RESID 28 (R): HA 4.134 4.134 3.933 0.201 RESID 28 (R): C 176.595 176.595 178.762 -2.167 RESID 28 (R): CA 57.237 57.237 59.138 -1.901 RESID 28 (R): CB 30.472 30.472 30.112 0.360 RESID 28 (R): H 7.814 7.814 7.803 0.011 RESID 29 (V): N 118.483 118.483 119.444 -0.961 RESID 29 (V): HA 3.966 3.966 3.758 0.208 RESID 29 (V): C 176.545 176.545 177.590 -1.045 RESID 29 (V): CA 63.457 63.457 66.177 -2.720 RESID 29 (V): CB 32.216 32.216 31.387 0.829 RESID 29 (V): H 7.819 7.819 8.149 -0.330 RESID 30 (K): N 122.256 122.256 119.507 2.749 RESID 30 (K): HA 4.199 4.199 4.069 0.130 RESID 30 (K): CA 57.014 57.014 59.518 -2.504 RESID 30 (K): CB 32.637 32.637 31.921 0.716 RESID 30 (K): H 7.962 7.962 7.934 0.028 RESID 31 (A): N 122.625 122.625 121.990 0.635 RESID 31 (A): HA 4.208 4.208 4.110 0.098 RESID 31 (A): C 177.680 177.680 179.393 -1.713 RESID 31 (A): CA 52.849 52.849 54.363 -1.514 RESID 31 (A): CB 19.030 19.030 18.055 0.976 RESID 31 (A): H 8.053 8.053 7.548 0.505 RESID 32 (Y): N 118.444 118.444 119.407 -0.963 RESID 32 (Y): HA 4.448 4.448 4.204 0.244 RESID 32 (Y): C 175.686 175.686 176.639 -0.953 RESID 32 (Y): CA 58.576 58.576 60.899 -2.323 RESID 32 (Y): CB 38.471 38.471 38.583 -0.112 RESID 32 (Y): H 8.016 8.016 8.145 -0.129 RESID 33 (N): N 119.421 119.421 116.829 2.592 RESID 33 (N): HA 4.653 4.653 4.638 0.015 RESID 33 (N): C 175.510 175.510 176.834 -1.324 RESID 33 (N): CA 53.558 53.558 55.188 -1.629 RESID 33 (N): CB 38.791 38.791 38.484 0.307 RESID 33 (N): H 8.174 8.174 7.849 0.325 RESID 34 (S): N 116.151 116.151 117.051 -0.900 RESID 34 (S): HA 4.359 4.359 4.185 0.174 RESID 34 (S): C 174.727 174.727 176.203 -1.476 RESID 34 (S): CA 59.127 59.127 61.562 -2.435 RESID 34 (S): CB 63.582 63.582 63.042 0.540 RESID 34 (S): H 8.143 8.143 8.204 -0.061 RESID 35 (A): N 125.119 125.119 123.295 1.824 RESID 35 (A): HA 4.337 4.337 4.037 0.300 RESID 35 (A): C 177.807 177.807 179.216 -1.409 RESID 35 (A): CA 53.051 53.051 54.801 -1.750 RESID 35 (A): CB 18.962 18.962 18.090 0.872 RESID 35 (A): H 8.204 8.204 7.812 0.392 RESID 36 (A): N 121.508 121.508 121.245 0.263 RESID 36 (A): HA 4.290 4.290 3.854 0.436 RESID 36 (A): C 178.059 178.059 179.444 -1.385 RESID 36 (A): CA 52.950 52.950 54.840 -1.890 RESID 36 (A): CB 19.030 19.030 17.750 1.280 RESID 36 (A): H 8.134 8.134 7.965 0.169 RESID 37 (S): N 113.501 113.501 114.017 -0.516 RESID 37 (S): HA 4.365 4.365 4.077 0.288 RESID 37 (S): C 175.384 175.384 176.899 -1.515 RESID 37 (S): CA 59.127 59.127 61.319 -2.192 RESID 37 (S): CB 63.379 63.379 62.797 0.582 RESID 37 (S): H 8.071 8.071 8.007 0.064 RESID 38 (S): N 117.437 117.437 115.568 1.869 RESID 38 (S): HA 4.371 4.371 4.269 0.102 RESID 38 (S): C 174.828 174.828 176.778 -1.950 RESID 38 (S): CA 59.485 59.485 60.783 -1.298 RESID 38 (S): CB 63.379 63.379 63.022 0.357 RESID 38 (S): H 8.170 8.170 7.848 0.322 RESID 39 (D): N 121.556 121.556 123.245 -1.689 RESID 39 (D): HA 4.596 4.596 4.398 0.198 RESID 39 (D): C 177.226 177.226 178.301 -1.075 RESID 39 (D): CA 55.191 55.191 57.276 -2.085 RESID 39 (D): CB 40.395 40.395 40.850 -0.455 RESID 39 (D): H 8.216 8.216 7.957 0.259 RESID 40 (L): N 121.423 121.423 119.403 2.020 RESID 40 (L): HA 4.182 4.182 3.988 0.194 RESID 40 (L): C 178.109 178.109 179.519 -1.410 RESID 40 (L): CA 56.702 56.702 57.709 -1.007 RESID 40 (L): CB 41.508 41.508 41.737 -0.229 RESID 40 (L): H 8.265 8.265 7.869 0.396 RESID 41 (R): N 119.425 119.425 118.112 1.313 RESID 41 (R): HA 4.060 4.060 3.927 0.133 RESID 41 (R): C 178.160 178.160 178.432 -0.272 RESID 41 (R): CA 58.926 58.926 60.069 -1.143 RESID 41 (R): CB 29.763 29.763 30.004 -0.241 RESID 41 (R): H 8.109 8.109 8.227 -0.118 RESID 42 (N): N 117.770 117.770 118.634 -0.864 RESID 42 (N): HA 4.623 4.623 4.534 0.089 RESID 42 (N): C 177.049 177.049 177.875 -0.826 RESID 42 (N): CA 54.671 54.671 55.858 -1.187 RESID 42 (N): CB 37.965 37.965 38.250 -0.285 RESID 42 (N): H 8.239 8.239 7.886 0.353 RESID 43 (L): N 122.159 122.159 119.787 2.372 RESID 43 (L): HA 4.158 4.158 4.103 0.055 RESID 43 (L): C 177.504 177.504 178.483 -0.979 RESID 43 (L): CA 57.507 57.507 57.414 0.093 RESID 43 (L): CB 41.739 41.739 41.782 -0.044 RESID 43 (L): H 8.048 8.048 8.241 -0.193 RESID 44 (K): N 119.015 119.015 120.102 -1.087 RESID 44 (K): HA 3.896 3.896 4.043 -0.147 RESID 44 (K): C 178.059 178.059 178.706 -0.647 RESID 44 (K): CA 60.139 60.139 59.656 0.483 RESID 44 (K): CB 32.396 32.396 32.366 0.030 RESID 44 (K): H 8.212 8.212 7.648 0.564 RESID 45 (T): N 113.770 113.770 114.931 -1.161 RESID 45 (T): HA 4.032 4.032 4.302 -0.270 RESID 45 (T): C 176.469 176.469 176.306 0.163 RESID 45 (T): CA 65.303 65.303 65.648 -0.345 RESID 45 (T): CB 68.645 68.645 68.616 0.029 RESID 45 (T): H 8.080 8.080 8.061 0.019 RESID 46 (A): N 124.926 124.926 124.395 0.531 RESID 46 (A): HA 4.173 4.173 4.005 0.168 RESID 46 (A): C 179.977 179.977 179.262 0.715 RESID 46 (A): CA 54.880 54.880 55.141 -0.261 RESID 46 (A): CB 18.228 18.228 18.336 -0.108 RESID 46 (A): H 8.048 8.048 7.571 0.477 RESID 47 (L): N 118.030 118.030 118.665 -0.635 RESID 47 (L): HA 4.088 4.088 3.878 0.210 RESID 47 (L): C 177.832 177.832 179.190 -1.358 RESID 47 (L): CA 57.388 57.388 57.961 -0.573 RESID 47 (L): CB 41.812 41.812 41.607 0.205 RESID 47 (L): H 8.257 8.257 7.681 0.576 RESID 48 (E): N 117.324 117.324 119.309 -1.985 RESID 48 (E): HA 4.053 4.053 4.101 -0.048 RESID 48 (E): C 178.690 178.690 179.432 -0.742 RESID 48 (E): CA 58.823 58.823 59.656 -0.833 RESID 48 (E): CB 28.649 28.649 29.298 -0.649 RESID 48 (E): H 8.282 8.282 8.505 -0.223 RESID 49 (S): N 114.057 114.057 114.642 -0.585 RESID 49 (S): HA 4.330 4.330 4.251 0.079 RESID 49 (S): C 175.283 175.283 175.499 -0.216 RESID 49 (S): CA 60.589 60.589 60.783 -0.195 RESID 49 (S): CB 63.076 63.076 63.139 -0.063 RESID 49 (S): H 8.059 8.059 8.074 -0.015 RESID 50 (A): N 123.125 123.125 123.322 -0.197 RESID 50 (A): HA 4.150 4.150 4.143 0.007 RESID 50 (A): C 178.034 178.034 179.930 -1.896 RESID 50 (A): CA 53.760 53.760 54.471 -0.711 RESID 50 (A): CB 18.524 18.524 18.444 0.080 RESID 50 (A): H 7.776 7.776 7.294 0.482 RESID 51 (F): N 114.586 114.586 117.574 -2.988 RESID 51 (F): HA 4.590 4.590 4.661 -0.071 RESID 51 (F): C 175.560 175.560 177.372 -1.812 RESID 51 (F): CA 57.941 57.941 59.036 -1.095 RESID 51 (F): CB 39.306 39.306 38.300 1.006 RESID 51 (F): H 7.782 7.782 8.246 -0.464 RESID 52 (A): N 122.550 122.550 121.243 1.307 RESID 52 (A): HA 4.333 4.333 4.109 0.224 RESID 52 (A): C 177.529 177.529 178.503 -0.974 RESID 52 (A): CA 52.950 52.950 54.246 -1.296 RESID 52 (A): CB 19.334 19.334 18.035 1.299 RESID 52 (A): H 7.731 7.731 7.720 0.011 RESID 53 (D): N 118.118 118.118 118.101 0.017 RESID 53 (D): HA 4.664 4.664 4.553 0.111 RESID 53 (D): C 175.686 175.686 175.578 0.108 RESID 53 (D): CA 53.861 53.861 54.564 -0.703 RESID 53 (D): CB 40.118 40.118 41.552 -1.434 RESID 53 (D): H 8.230 8.230 7.613 0.617 RESID 54 (D): N 119.502 119.502 117.206 2.296 RESID 54 (D): HA 4.664 4.664 4.499 0.165 RESID 54 (D): CA 53.861 53.861 54.692 -0.831 RESID 54 (D): CB 39.888 39.888 40.506 -0.618 RESID 54 (D): H 8.217 8.217 7.636 0.581 RESID 55 (Q): N 119.498 119.498 121.600 -2.102 RESID 55 (Q): HA 4.323 4.323 4.354 -0.031 RESID 55 (Q): C 175.712 175.712 176.672 -0.960 RESID 55 (Q): CA 55.812 55.812 56.824 -1.012 RESID 55 (Q): CB 29.358 29.358 29.641 -0.283 RESID 55 (Q): H 8.160 8.160 8.631 -0.471 RESID 56 (T): N 114.937 114.937 112.846 2.091 RESID 56 (T): HA 4.217 4.217 4.326 -0.109 RESID 56 (T): C 173.642 173.642 174.273 -0.631 RESID 56 (T): CA 61.962 61.962 60.803 1.159 RESID 56 (T): CB 69.556 69.556 68.769 0.787 RESID 56 (T): H 7.999 7.999 7.859 0.140 RESID 57 (Y): N 122.914 122.914 122.059 0.855 RESID 57 (Y): HA 4.837 4.837 4.702 0.135 RESID 57 (Y): CA 55.439 55.439 55.193 0.246 RESID 57 (Y): CB 38.268 38.268 37.676 0.592 RESID 57 (Y): H 8.113 8.113 7.982 0.131 RESID 58 (P): HA 4.824 4.824 4.601 0.223 RESID 58 (P): CA 62.976 62.976 62.137 0.839 RESID 58 (P): CB 30.788 30.788 31.316 -0.528 RESID 59 (P): HA 4.482 4.482 4.596 -0.114 RESID 59 (P): C 176.873 176.873 176.526 0.347 RESID 59 (P): CA 62.911 62.911 62.459 0.452 RESID 59 (P): CB 31.991 31.991 32.324 -0.333 RESID 60 (E): N 120.610 120.610 120.036 0.574 RESID 60 (E): HA 4.373 4.373 4.283 0.090 RESID 60 (E): C 175.459 175.459 176.218 -0.759 RESID 60 (E): CA 55.988 55.988 57.116 -1.128 RESID 60 (E): CB 29.662 29.662 29.380 0.282 RESID 60 (E): H 8.410 8.410 8.436 -0.026 N HA C CA CB H RESID 3 (L): -2.076 -0.125 0.555 0.832 -0.357 0.115 RESID 4 (I): -3.030 -0.308 -1.201 0.103 0.778 0.239 RESID 5 (E): -1.015 -0.400 -1.852 0.153 -0.022 -1.259 RESID 6 (L): -0.077 -0.375 -0.820 -0.272 0.510 0.018 RESID 7 (L): -3.211 -0.175 -0.851 0.152 0.180 0.983 RESID 8 (I): -1.758 -0.119 -0.877 -0.386 -0.700 0.176 RESID 9 (V): -0.936 -0.234 -0.123 1.164 -0.603 0.280 RESID 10 (V): -0.926 -0.197 -0.059 1.452 -0.420 0.651 RESID 11 (A): -1.811 -0.128 -0.602 0.018 -0.579 0.807 RESID 12 (I): 0.628 -0.091 -0.594 0.571 -0.327 0.461 RESID 13 (I): -1.616 -0.140 -0.790 0.315 -0.449 0.298 RESID 14 (G): -2.076 ----- -1.601 0.166 ----- 0.787 RESID 15 (I): -1.867 -0.299 -0.259 2.329 -0.159 0.937 RESID 16 (L): -2.042 0.138 -0.758 -0.216 0.487 0.404 RESID 17 (A): -1.420 -0.139 -0.984 0.158 -0.191 0.519 RESID 18 (A): -3.684 -0.011 -0.445 -0.472 -0.462 0.286 RESID 19 (I): -1.095 -0.174 -0.832 -0.024 0.881 -0.282 RESID 20 (A): -2.902 0.159 ----- -1.437 1.745 0.823 RESID 21 (I): -1.350 0.304 ----- -3.542 1.329 -0.083 RESID 22 (P): ----- 0.115 ----- -0.790 0.530 ----- RESID 23 (Q): -3.235 0.076 -0.986 -1.341 -0.251 0.108 RESID 24 (F): -0.913 -0.014 -0.521 -0.582 -1.661 -0.071 RESID 25 (S): -1.797 0.364 -1.227 -2.028 0.096 -0.400 RESID 26 (A): 1.022 0.108 -1.021 -1.093 0.367 0.269 RESID 27 (Y): -2.876 0.225 -1.483 -2.688 -0.176 0.345 RESID 28 (R): 1.766 0.201 -2.167 -1.901 0.360 0.011 RESID 29 (V): -0.961 0.208 -1.045 -2.720 0.829 -0.330 RESID 30 (K): 2.749 0.130 ----- -2.504 0.716 0.028 RESID 31 (A): 0.635 0.098 -1.713 -1.514 0.976 0.505 RESID 32 (Y): -0.963 0.244 -0.953 -2.323 -0.112 -0.129 RESID 33 (N): 2.592 0.015 -1.324 -1.629 0.307 0.325 RESID 34 (S): -0.900 0.174 -1.476 -2.435 0.540 -0.061 RESID 35 (A): 1.824 0.300 -1.409 -1.750 0.872 0.392 RESID 36 (A): 0.263 0.436 -1.385 -1.890 1.280 0.169 RESID 37 (S): -0.516 0.288 -1.515 -2.192 0.582 0.064 RESID 38 (S): 1.869 0.102 -1.950 -1.298 0.357 0.322 RESID 39 (D): -1.689 0.198 -1.075 -2.085 -0.455 0.259 RESID 40 (L): 2.020 0.194 -1.410 -1.007 -0.229 0.396 RESID 41 (R): 1.313 0.133 -0.272 -1.143 -0.241 -0.118 RESID 42 (N): -0.864 0.089 -0.826 -1.187 -0.285 0.353 RESID 43 (L): 2.372 0.055 -0.979 0.093 -0.044 -0.193 RESID 44 (K): -1.087 -0.147 -0.647 0.483 0.030 0.564 RESID 45 (T): -1.161 -0.270 0.163 -0.345 0.029 0.019 RESID 46 (A): 0.531 0.168 0.715 -0.261 -0.108 0.477 RESID 47 (L): -0.635 0.210 -1.358 -0.573 0.205 0.576 RESID 48 (E): -1.985 -0.048 -0.742 -0.833 -0.649 -0.223 RESID 49 (S): -0.585 0.079 -0.216 -0.195 -0.063 -0.015 RESID 50 (A): -0.197 0.007 -1.896 -0.711 0.080 0.482 RESID 51 (F): -2.988 -0.071 -1.812 -1.095 1.006 -0.464 RESID 52 (A): 1.307 0.224 -0.974 -1.296 1.299 0.011 RESID 53 (D): 0.017 0.111 0.108 -0.703 -1.434 0.617 RESID 54 (D): 2.296 0.165 ----- -0.831 -0.618 0.581 RESID 55 (Q): -2.102 -0.031 -0.960 -1.012 -0.283 -0.471 RESID 56 (T): 2.091 -0.109 -0.631 1.159 0.787 0.140 RESID 57 (Y): 0.855 0.135 ----- 0.246 0.592 0.131 RESID 58 (P): ----- 0.223 ----- 0.839 -0.528 ----- RESID 59 (P): ----- -0.114 0.347 0.452 -0.333 ----- RESID 60 (E): 0.574 0.090 -0.759 -1.128 0.282 -0.026 DATA CS_STAT_INFO N RMS: 2.016 ppm Count: 56 Average Difference: 0.695 +/- 1.910 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 60 Average Difference: -0.031 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.091 ppm Count: 52 Average Difference: 0.888 +/- 0.640 ppm DATA CS_STAT_INFO CA RMS: 1.362 ppm Count: 59 Average Difference: 0.722 +/- 1.165 ppm DATA CS_STAT_INFO CB RMS: 0.668 ppm Count: 58 Average Difference: -0.123 +/- 0.662 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 56 Average Difference: -0.193 +/- 0.398 ppm