For BMRB entry 19285: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.757 -0.453 RESID 2 (E): HA 4.059 4.059 4.153 -0.094 RESID 2 (E): C 178.560 178.560 178.333 0.227 RESID 2 (E): CA 59.898 59.898 59.250 0.648 RESID 2 (E): CB 29.215 29.215 29.572 -0.357 RESID 2 (E): H 8.881 8.881 8.781 0.100 RESID 3 (E): N 120.033 120.033 118.297 1.736 RESID 3 (E): HA 4.155 4.155 4.144 0.011 RESID 3 (E): C 179.048 179.048 179.092 -0.044 RESID 3 (E): CA 59.270 59.270 59.614 -0.344 RESID 3 (E): CB 29.343 29.343 29.387 -0.044 RESID 3 (E): H 8.528 8.528 8.696 -0.168 RESID 4 (E): N 120.958 120.958 119.827 1.131 RESID 4 (E): HA 4.176 4.176 4.179 -0.003 RESID 4 (E): C 179.840 179.840 178.898 0.942 RESID 4 (E): CA 58.953 58.953 58.815 0.139 RESID 4 (E): CB 29.586 29.586 29.582 0.004 RESID 4 (E): H 8.101 8.101 7.584 0.517 RESID 5 (L): N 120.900 120.900 120.646 0.254 RESID 5 (L): HA 4.395 4.395 4.311 0.084 RESID 5 (L): C 179.432 179.432 179.049 0.383 RESID 5 (L): CA 57.940 57.940 57.488 0.452 RESID 5 (L): CB 41.647 41.647 41.433 0.214 RESID 5 (L): H 8.570 8.570 8.422 0.148 RESID 6 (S): N 116.354 116.354 116.426 -0.072 RESID 6 (S): HA 4.261 4.261 4.445 -0.184 RESID 6 (S): C 176.745 176.745 176.847 -0.102 RESID 6 (S): CA 61.992 61.992 62.434 -0.442 RESID 6 (S): CB 62.341 62.341 62.964 -0.623 RESID 6 (S): H 8.604 8.604 8.392 0.212 RESID 7 (E): N 122.072 122.072 122.096 -0.024 RESID 7 (E): HA 4.190 4.190 4.108 0.082 RESID 7 (E): C 178.189 178.189 178.882 -0.693 RESID 7 (E): CA 58.831 58.831 59.297 -0.466 RESID 7 (E): CB 28.965 28.965 29.589 -0.624 RESID 7 (E): H 7.720 7.720 7.622 0.098 RESID 8 (C): N 117.904 117.904 118.675 -0.771 RESID 8 (C): HA 4.053 4.053 3.633 0.420 RESID 8 (C): C 175.681 175.681 176.512 -0.831 RESID 8 (C): CA 62.437 62.437 63.587 -1.150 RESID 8 (C): CB 26.416 26.416 27.534 -1.118 RESID 8 (C): H 8.019 8.019 8.112 -0.093 RESID 9 (F): N 119.590 119.590 120.811 -1.221 RESID 9 (F): HA 3.351 3.351 3.500 -0.149 RESID 9 (F): C 175.681 175.681 176.715 -1.034 RESID 9 (F): CA 62.181 62.181 61.905 0.276 RESID 9 (F): CB 39.277 39.277 38.733 0.544 RESID 9 (F): H 8.427 8.427 8.696 -0.269 RESID 10 (R): N 114.910 114.910 117.425 -2.515 RESID 10 (R): HA 3.953 3.953 3.842 0.111 RESID 10 (R): C 178.486 178.486 178.070 0.416 RESID 10 (R): CA 58.967 58.967 59.191 -0.224 RESID 10 (R): CB 29.948 29.948 30.186 -0.238 RESID 10 (R): H 7.558 7.558 7.571 -0.013 RESID 11 (I): N 118.349 118.349 118.186 0.163 RESID 11 (I): HA 3.582 3.582 3.720 -0.138 RESID 11 (I): C 178.112 178.112 177.362 0.750 RESID 11 (I): CA 63.622 63.622 64.113 -0.491 RESID 11 (I): CB 37.340 37.340 38.131 -0.791 RESID 11 (I): H 7.592 7.592 7.474 0.118 RESID 12 (F): N 116.960 116.960 115.124 1.836 RESID 12 (F): HA 4.477 4.477 4.327 0.150 RESID 12 (F): C 176.714 176.714 176.522 0.192 RESID 12 (F): CA 58.669 58.669 56.236 2.433 RESID 12 (F): CB 39.165 39.165 38.776 0.389 RESID 12 (F): H 7.554 7.554 7.575 -0.021 RESID 13 (D): N 119.667 119.667 119.757 -0.090 RESID 13 (D): HA 4.474 4.474 4.573 -0.099 RESID 13 (D): C 176.772 176.772 176.367 0.405 RESID 13 (D): CA 52.106 52.106 52.786 -0.680 RESID 13 (D): CB 37.794 37.794 38.811 -1.017 RESID 13 (D): H 7.725 7.725 7.871 -0.146 RESID 14 (K): N 125.111 125.111 122.898 2.213 RESID 14 (K): HA 3.933 3.933 4.009 -0.076 RESID 14 (K): C 178.180 178.180 177.971 0.209 RESID 14 (K): CA 59.277 59.277 58.495 0.782 RESID 14 (K): CB 32.988 32.988 32.545 0.443 RESID 14 (K): H 7.577 7.577 8.029 -0.452 RESID 15 (D): N 114.010 114.010 117.301 -3.291 RESID 15 (D): HA 4.588 4.588 4.483 0.105 RESID 15 (D): C 177.680 177.680 177.173 0.507 RESID 15 (D): CA 52.565 52.565 55.255 -2.690 RESID 15 (D): CB 39.322 39.322 41.248 -1.926 RESID 15 (D): H 8.032 8.032 8.546 -0.514 RESID 16 (G): N 109.187 109.187 106.601 2.586 RESID 16 (G): C 175.043 175.043 174.818 0.225 RESID 16 (G): CA 47.001 47.001 45.265 1.736 RESID 16 (G): H 7.713 7.713 8.163 -0.450 RESID 17 (N): N 118.569 118.569 118.496 0.073 RESID 17 (N): HA 4.600 4.600 4.702 -0.102 RESID 17 (N): C 176.026 176.026 175.500 0.526 RESID 17 (N): CA 52.265 52.265 52.459 -0.194 RESID 17 (N): CB 37.340 37.340 38.694 -1.353 RESID 17 (N): H 8.118 8.118 8.186 -0.068 RESID 18 (G): N 112.477 112.477 106.947 5.530 RESID 18 (G): C 172.479 172.479 172.755 -0.276 RESID 18 (G): CA 45.110 45.110 45.669 -0.559 RESID 18 (G): H 10.596 10.596 8.688 1.908 RESID 19 (F): N 113.792 113.792 112.583 1.209 RESID 19 (F): HA 5.291 5.291 5.253 0.038 RESID 19 (F): C 173.646 173.646 173.138 0.508 RESID 19 (F): CA 55.516 55.516 55.844 -0.328 RESID 19 (F): CB 43.196 43.196 40.859 2.337 RESID 19 (F): H 7.500 7.500 6.986 0.514 RESID 20 (I): N 126.629 126.629 121.790 4.839 RESID 20 (I): HA 5.051 5.051 4.805 0.246 RESID 20 (I): C 175.764 175.764 176.006 -0.242 RESID 20 (I): CA 58.933 58.933 59.603 -0.671 RESID 20 (I): CB 37.846 37.846 37.548 0.298 RESID 20 (I): H 9.988 9.988 9.140 0.848 RESID 21 (D): N 129.797 129.797 128.017 1.780 RESID 21 (D): HA 5.124 5.124 5.168 -0.044 RESID 21 (D): C 175.686 175.686 177.340 -1.654 RESID 21 (D): CA 52.214 52.214 53.428 -1.214 RESID 21 (D): CB 41.907 41.907 43.598 -1.691 RESID 21 (D): H 9.322 9.322 9.085 0.237 RESID 22 (R): N 118.041 118.041 122.828 -4.787 RESID 22 (R): HA 3.359 3.359 3.019 0.340 RESID 22 (R): C 178.803 178.803 177.979 0.824 RESID 22 (R): CA 58.193 58.193 59.889 -1.696 RESID 22 (R): CB 28.264 28.264 29.801 -1.537 RESID 22 (R): H 8.564 8.564 8.874 -0.310 RESID 23 (E): N 122.771 122.771 118.419 4.352 RESID 23 (E): HA 4.108 4.108 3.973 0.135 RESID 23 (E): C 180.100 180.100 178.549 1.551 RESID 23 (E): CA 59.392 59.392 59.728 -0.336 RESID 23 (E): CB 28.950 28.950 28.761 0.190 RESID 23 (E): H 8.309 8.309 8.690 -0.381 RESID 24 (E): N 122.272 122.272 119.662 2.610 RESID 24 (E): HA 4.179 4.179 4.063 0.116 RESID 24 (E): C 179.466 179.466 178.758 0.708 RESID 24 (E): CA 58.237 58.237 58.906 -0.669 RESID 24 (E): CB 30.455 30.455 29.472 0.983 RESID 24 (E): H 9.062 9.062 8.300 0.762 RESID 25 (F): N 118.985 118.985 121.290 -2.305 RESID 25 (F): HA 4.050 4.050 4.258 -0.208 RESID 25 (F): C 176.876 176.876 177.070 -0.194 RESID 25 (F): CA 60.766 60.766 60.929 -0.163 RESID 25 (F): CB 40.514 40.514 39.107 1.407 RESID 25 (F): H 8.931 8.931 8.515 0.416 RESID 26 (G): N 103.509 103.509 106.987 -3.478 RESID 26 (G): C 175.475 175.475 175.792 -0.317 RESID 26 (G): CA 47.163 47.163 47.436 -0.273 RESID 26 (G): H 7.891 7.891 8.283 -0.392 RESID 27 (D): N 119.470 119.470 122.567 -3.097 RESID 27 (D): HA 4.545 4.545 4.383 0.162 RESID 27 (D): C 177.555 177.555 178.546 -0.991 RESID 27 (D): CA 56.657 56.657 56.839 -0.182 RESID 27 (D): CB 40.521 40.521 40.405 0.116 RESID 27 (D): H 7.492 7.492 7.529 -0.037 RESID 28 (I): N 119.005 119.005 120.813 -1.808 RESID 28 (I): HA 3.222 3.222 3.039 0.183 RESID 28 (I): C 178.112 178.112 177.746 0.366 RESID 28 (I): CA 63.693 63.693 64.797 -1.104 RESID 28 (I): CB 36.967 36.967 37.453 -0.486 RESID 28 (I): H 7.290 7.290 7.612 -0.322 RESID 29 (I): N 118.036 118.036 119.437 -1.401 RESID 29 (I): HA 3.792 3.792 3.512 0.280 RESID 29 (I): C 178.396 178.396 178.269 0.127 RESID 29 (I): CA 61.114 61.114 63.545 -2.431 RESID 29 (I): CB 36.103 36.103 36.285 -0.182 RESID 29 (I): H 7.217 7.217 7.873 -0.656 RESID 30 (R): N 120.280 120.280 120.163 0.117 RESID 30 (R): HA 4.165 4.165 3.981 0.184 RESID 30 (R): C 178.243 178.243 179.086 -0.843 RESID 30 (R): CA 58.528 58.528 59.489 -0.961 RESID 30 (R): CB 29.873 29.873 30.129 -0.256 RESID 30 (R): H 7.748 7.748 7.229 0.519 RESID 31 (L): N 119.077 119.077 118.134 0.943 RESID 31 (L): HA 4.211 4.211 4.156 0.055 RESID 31 (L): C 178.573 178.573 178.736 -0.163 RESID 31 (L): CA 56.866 56.866 57.020 -0.154 RESID 31 (L): CB 41.900 41.900 42.157 -0.257 RESID 31 (L): H 7.614 7.614 8.047 -0.433 RESID 32 (T): N 108.038 108.038 108.073 -0.035 RESID 32 (T): HA 4.346 4.346 4.398 -0.052 RESID 32 (T): C 175.796 175.796 175.555 0.241 RESID 32 (T): CA 62.532 62.532 62.270 0.262 RESID 32 (T): CB 70.251 70.251 69.927 0.324 RESID 32 (T): H 7.652 7.652 7.817 -0.165 RESID 33 (G): N 109.261 109.261 110.664 -1.403 RESID 33 (G): C 174.020 174.020 174.008 0.012 RESID 33 (G): CA 45.617 45.617 45.397 0.220 RESID 33 (G): H 7.812 7.812 7.474 0.338 RESID 34 (E): N 120.265 120.265 120.325 -0.060 RESID 34 (E): HA 4.264 4.264 4.434 -0.170 RESID 34 (E): C 176.124 176.124 175.666 0.458 RESID 34 (E): CA 56.198 56.198 54.957 1.241 RESID 34 (E): CB 30.221 30.221 31.250 -1.029 RESID 34 (E): H 7.857 7.857 8.019 -0.162 RESID 35 (Q): N 122.159 122.159 126.956 -4.797 RESID 35 (Q): HA 4.319 4.319 4.464 -0.145 RESID 35 (Q): C 174.957 174.957 175.020 -0.063 RESID 35 (Q): CA 55.489 55.489 55.264 0.225 RESID 35 (Q): CB 27.772 27.772 28.003 -0.231 RESID 35 (Q): H 8.683 8.683 8.593 0.090 RESID 36 (L): N 124.703 124.703 125.668 -0.965 RESID 36 (L): HA 4.764 4.764 4.667 0.097 RESID 36 (L): C 177.647 177.647 177.232 0.415 RESID 36 (L): CA 53.868 53.868 53.387 0.481 RESID 36 (L): CB 44.448 44.448 44.859 -0.411 RESID 36 (L): H 7.790 7.790 7.771 0.019 RESID 37 (T): N 114.475 114.475 112.695 1.780 RESID 37 (T): HA 4.485 4.485 4.480 0.005 RESID 37 (T): C 175.339 175.339 175.231 0.108 RESID 37 (T): CA 60.591 60.591 60.542 0.049 RESID 37 (T): CB 71.227 71.227 70.806 0.421 RESID 37 (T): H 9.146 9.146 8.454 0.692 RESID 38 (D): N 120.839 120.839 120.085 0.754 RESID 38 (D): HA 4.255 4.255 4.362 -0.107 RESID 38 (D): C 177.870 177.870 178.437 -0.567 RESID 38 (D): CA 57.889 57.889 57.333 0.556 RESID 38 (D): CB 39.895 39.895 40.416 -0.521 RESID 38 (D): H 8.857 8.857 8.820 0.037 RESID 39 (E): N 118.596 118.596 119.259 -0.663 RESID 39 (E): HA 4.120 4.120 4.151 -0.031 RESID 39 (E): C 179.052 179.052 178.386 0.666 RESID 39 (E): CA 59.662 59.662 58.837 0.826 RESID 39 (E): CB 28.823 28.823 29.849 -1.026 RESID 39 (E): H 8.389 8.389 7.878 0.511 RESID 40 (D): N 121.412 121.412 120.824 0.588 RESID 40 (D): HA 4.460 4.460 4.665 -0.205 RESID 40 (D): C 179.307 179.307 178.986 0.321 RESID 40 (D): CA 57.164 57.164 57.213 -0.049 RESID 40 (D): CB 41.229 41.229 40.579 0.650 RESID 40 (D): H 7.768 7.768 7.936 -0.168 RESID 41 (V): N 121.053 121.053 119.675 1.378 RESID 41 (V): HA 3.605 3.605 3.740 -0.135 RESID 41 (V): C 177.685 177.685 177.835 -0.150 RESID 41 (V): CA 67.286 67.286 67.062 0.224 RESID 41 (V): CB 31.498 31.498 31.780 -0.282 RESID 41 (V): H 8.215 8.215 8.398 -0.183 RESID 42 (D): N 120.507 120.507 120.148 0.359 RESID 42 (D): HA 4.213 4.213 4.509 -0.296 RESID 42 (D): C 179.444 179.444 179.022 0.422 RESID 42 (D): CA 57.744 57.744 57.556 0.188 RESID 42 (D): CB 40.082 40.082 40.250 -0.168 RESID 42 (D): H 8.527 8.527 7.787 0.740 RESID 43 (E): N 121.091 121.091 120.392 0.699 RESID 43 (E): HA 4.119 4.119 4.075 0.044 RESID 43 (E): C 178.328 178.328 179.116 -0.788 RESID 43 (E): CA 59.264 59.264 59.508 -0.244 RESID 43 (E): CB 29.277 29.277 29.831 -0.554 RESID 43 (E): H 7.758 7.758 8.057 -0.299 RESID 44 (I): N 120.248 120.248 119.968 0.280 RESID 44 (I): HA 3.957 3.957 3.918 0.039 RESID 44 (I): C 179.412 179.412 178.279 1.133 RESID 44 (I): CA 64.747 64.747 62.809 1.938 RESID 44 (I): CB 38.919 38.919 37.005 1.913 RESID 44 (I): H 7.934 7.934 8.293 -0.359 RESID 45 (F): N 124.028 124.028 121.955 2.073 RESID 45 (F): HA 3.126 3.126 3.599 -0.473 RESID 45 (F): C 176.732 176.732 177.823 -1.091 RESID 45 (F): CA 62.039 62.039 61.188 0.851 RESID 45 (F): CB 38.562 38.562 38.639 -0.077 RESID 45 (F): H 9.019 9.019 8.747 0.272 RESID 46 (G): N 104.229 104.229 106.226 -1.997 RESID 46 (G): C 176.365 176.365 175.309 1.056 RESID 46 (G): CA 47.055 47.055 46.700 0.355 RESID 46 (G): H 8.219 8.219 8.220 -0.001 RESID 47 (D): N 119.686 119.686 120.028 -0.342 RESID 47 (D): HA 4.343 4.343 4.476 -0.133 RESID 47 (D): C 178.101 178.101 177.560 0.541 RESID 47 (D): CA 56.235 56.235 56.248 -0.013 RESID 47 (D): CB 40.558 40.558 40.964 -0.406 RESID 47 (D): H 8.106 8.106 7.867 0.239 RESID 48 (S): N 113.923 113.923 111.282 2.641 RESID 48 (S): HA 4.281 4.281 4.203 0.078 RESID 48 (S): C 173.432 173.432 174.839 -1.407 RESID 48 (S): CA 59.878 59.878 59.468 0.410 RESID 48 (S): CB 63.709 63.709 63.624 0.085 RESID 48 (S): H 7.567 7.567 7.704 -0.137 RESID 49 (D): N 121.595 121.595 124.252 -2.657 RESID 49 (D): HA 4.424 4.424 4.547 -0.123 RESID 49 (D): C 177.055 177.055 177.152 -0.097 RESID 49 (D): CA 51.836 51.836 53.022 -1.186 RESID 49 (D): CB 38.427 38.427 39.319 -0.892 RESID 49 (D): H 7.323 7.323 7.585 -0.262 RESID 50 (T): N 119.204 119.204 119.089 0.115 RESID 50 (T): HA 3.863 3.863 4.040 -0.177 RESID 50 (T): C 176.041 176.041 175.455 0.586 RESID 50 (T): CA 65.351 65.351 65.337 0.014 RESID 50 (T): CB 68.597 68.597 69.000 -0.403 RESID 50 (T): H 7.841 7.841 8.069 -0.228 RESID 51 (D): N 117.233 117.233 118.789 -1.556 RESID 51 (D): HA 4.607 4.607 4.663 -0.056 RESID 51 (D): C 175.994 175.994 174.991 1.003 RESID 51 (D): CA 52.795 52.795 54.337 -1.542 RESID 51 (D): CB 39.098 39.098 40.724 -1.626 RESID 51 (D): H 7.972 7.972 8.273 -0.301 RESID 52 (K): N 113.938 113.938 115.615 -1.677 RESID 52 (K): HA 3.961 3.961 4.095 -0.134 RESID 52 (K): C 176.126 176.126 175.600 0.526 RESID 52 (K): CA 56.238 56.238 57.154 -0.916 RESID 52 (K): CB 28.711 28.711 29.802 -1.091 RESID 52 (K): H 7.729 7.729 7.729 0.000 RESID 53 (N): N 117.127 117.127 117.323 -0.196 RESID 53 (N): HA 4.764 4.764 4.787 -0.023 RESID 53 (N): C 177.056 177.056 176.208 0.848 RESID 53 (N): CA 51.626 51.626 52.885 -1.259 RESID 53 (N): CB 37.742 37.742 39.185 -1.443 RESID 53 (N): H 8.193 8.193 8.313 -0.120 RESID 54 (G): N 113.327 113.327 110.170 3.157 RESID 54 (G): C 172.983 172.983 172.745 0.238 RESID 54 (G): CA 45.671 45.671 45.669 0.002 RESID 54 (G): H 10.782 10.782 9.168 1.614 RESID 55 (R): N 115.634 115.634 115.911 -0.277 RESID 55 (R): HA 4.826 4.826 5.051 -0.225 RESID 55 (R): C 173.745 173.745 173.732 0.013 RESID 55 (R): CA 54.044 54.044 54.294 -0.250 RESID 55 (R): CB 33.457 33.457 33.030 0.427 RESID 55 (R): H 7.501 7.501 7.253 0.248 RESID 56 (I): N 127.446 127.446 121.418 6.028 RESID 56 (I): HA 5.127 5.127 4.346 0.781 RESID 56 (I): C 175.886 175.886 174.855 1.031 RESID 56 (I): CA 58.892 58.892 60.222 -1.330 RESID 56 (I): CB 36.907 36.907 40.261 -3.354 RESID 56 (I): H 9.592 9.592 8.762 0.830 RESID 57 (D): N 129.499 129.499 127.932 1.567 RESID 57 (D): HA 5.185 5.185 4.879 0.306 RESID 57 (D): C 175.630 175.630 177.034 -1.404 RESID 57 (D): CA 52.329 52.329 53.477 -1.148 RESID 57 (D): CB 42.175 42.175 42.732 -0.557 RESID 57 (D): H 9.267 9.267 8.711 0.556 RESID 58 (F): N 118.391 118.391 121.949 -3.558 RESID 58 (F): HA 3.761 3.761 3.888 -0.127 RESID 58 (F): C 176.306 176.306 176.568 -0.262 RESID 58 (F): CA 61.806 61.806 62.177 -0.371 RESID 58 (F): CB 38.539 38.539 39.005 -0.466 RESID 58 (F): H 8.799 8.799 9.148 -0.349 RESID 59 (D): N 118.077 118.077 117.125 0.952 RESID 59 (D): HA 4.167 4.167 4.378 -0.211 RESID 59 (D): C 179.808 179.808 178.767 1.041 RESID 59 (D): CA 57.781 57.781 57.799 -0.018 RESID 59 (D): CB 41.399 41.399 39.859 1.540 RESID 59 (D): H 7.930 7.930 8.657 -0.727 RESID 60 (E): N 117.047 117.047 119.220 -2.173 RESID 60 (E): HA 3.967 3.967 4.123 -0.156 RESID 60 (E): C 180.287 180.287 178.270 2.017 RESID 60 (E): CA 58.326 58.326 58.423 -0.097 RESID 60 (E): CB 29.925 29.925 28.942 0.983 RESID 60 (E): H 7.331 7.331 8.306 -0.975 RESID 61 (F): N 124.075 124.075 122.525 1.550 RESID 61 (F): HA 4.155 4.155 4.269 -0.114 RESID 61 (F): C 176.012 176.012 176.923 -0.911 RESID 61 (F): CA 61.100 61.100 61.780 -0.680 RESID 61 (F): CB 39.493 39.493 39.234 0.258 RESID 61 (F): H 9.079 9.079 8.484 0.595 RESID 62 (L): N 119.964 119.964 118.083 1.881 RESID 62 (L): HA 3.501 3.501 3.640 -0.139 RESID 62 (L): C 179.855 179.855 178.795 1.060 RESID 62 (L): CA 58.109 58.109 57.742 0.367 RESID 62 (L): CB 40.495 40.495 41.159 -0.664 RESID 62 (L): H 8.416 8.416 8.068 0.348 RESID 63 (K): N 121.221 121.221 117.875 3.346 RESID 63 (K): HA 4.060 4.060 3.965 0.095 RESID 63 (K): C 178.875 178.875 178.911 -0.036 RESID 63 (K): CA 58.288 58.288 59.087 -0.799 RESID 63 (K): CB 31.683 31.683 32.273 -0.590 RESID 63 (K): H 8.804 8.804 7.283 1.521 RESID 64 (M): N 119.896 119.896 120.443 -0.547 RESID 64 (M): HA 4.108 4.108 4.084 0.024 RESID 64 (M): C 178.427 178.427 177.443 0.984 RESID 64 (M): CA 58.374 58.374 57.984 0.390 RESID 64 (M): CB 32.200 32.200 32.330 -0.130 RESID 64 (M): H 7.895 7.895 8.062 -0.167 RESID 65 (M): N 116.299 116.299 115.161 1.138 RESID 65 (M): HA 4.337 4.337 4.141 0.196 RESID 65 (M): C 178.184 178.184 177.464 0.720 RESID 65 (M): CA 55.118 55.118 56.901 -1.783 RESID 65 (M): CB 30.790 30.790 31.387 -0.597 RESID 65 (M): H 7.859 7.859 7.950 -0.091 RESID 66 (E): N 119.624 119.624 116.104 3.520 RESID 66 (E): HA 4.091 4.091 4.171 -0.080 RESID 66 (E): C 177.017 177.017 177.760 -0.743 RESID 66 (E): CA 58.092 58.092 57.784 0.308 RESID 66 (E): CB 29.619 29.619 29.764 -0.145 RESID 66 (E): H 7.568 7.568 7.438 0.130 RESID 67 (N): N 116.153 116.153 115.774 0.379 RESID 67 (N): HA 4.776 4.776 4.748 0.028 RESID 67 (N): C 175.231 175.231 175.510 -0.279 RESID 67 (N): CA 53.440 53.440 54.282 -0.842 RESID 67 (N): CB 39.284 39.284 39.815 -0.531 RESID 67 (N): H 7.819 7.819 7.794 0.025 RESID 68 (V): N 119.217 119.217 120.641 -1.424 RESID 68 (V): HA 4.147 4.147 4.225 -0.078 RESID 68 (V): C 175.101 175.101 174.512 0.589 RESID 68 (V): CA 62.576 62.576 61.182 1.394 RESID 68 (V): CB 32.250 32.250 32.853 -0.603 RESID 68 (V): H 7.641 7.641 8.088 -0.447 N HA C CA CB H RESID 3 (E): 1.736 0.011 -0.044 -0.344 -0.044 -0.168 RESID 4 (E): 1.131 -0.003 0.942 0.139 0.004 0.517 RESID 5 (L): 0.254 0.084 0.383 0.452 0.214 0.148 RESID 6 (S): -0.072 -0.184 -0.102 -0.442 -0.623 0.212 RESID 7 (E): -0.024 0.082 -0.693 -0.466 -0.624 0.098 RESID 8 (C): -0.771 0.420 -0.831 -1.150 -1.118 -0.093 RESID 9 (F): -1.221 -0.149 -1.034 0.276 0.544 -0.269 RESID 10 (R): -2.515 0.111 0.416 -0.224 -0.238 -0.013 RESID 11 (I): 0.163 -0.138 0.750 -0.491 -0.791 0.118 RESID 12 (F): 1.836 0.150 0.192 2.433 0.389 -0.021 RESID 13 (D): -0.090 -0.099 0.405 -0.680 -1.017 -0.146 RESID 14 (K): 2.213 -0.076 0.209 0.782 0.443 -0.452 RESID 15 (D): -3.291 0.105 0.507 -2.690 -1.926 -0.514 RESID 16 (G): 2.586 ----- 0.225 1.736 ----- -0.450 RESID 17 (N): 0.073 -0.102 0.526 -0.194 -1.353 -0.068 RESID 18 (G): 5.530 ----- -0.276 -0.559 ----- 1.908 RESID 19 (F): 1.209 0.038 0.508 -0.328 2.337 0.514 RESID 20 (I): 4.839 0.246 -0.242 -0.671 0.298 0.848 RESID 21 (D): 1.780 -0.044 -1.654 -1.214 -1.691 0.237 RESID 22 (R): -4.787 0.340 0.824 -1.696 -1.537 -0.310 RESID 23 (E): 4.352 0.135 1.551 -0.336 0.190 -0.381 RESID 24 (E): 2.610 0.116 0.708 -0.669 0.983 0.762 RESID 25 (F): -2.305 -0.208 -0.194 -0.163 1.407 0.416 RESID 26 (G): -3.478 ----- -0.317 -0.273 ----- -0.392 RESID 27 (D): -3.097 0.162 -0.991 -0.182 0.116 -0.037 RESID 28 (I): -1.808 0.183 0.366 -1.104 -0.486 -0.322 RESID 29 (I): -1.401 0.280 0.127 -2.431 -0.182 -0.656 RESID 30 (R): 0.117 0.184 -0.843 -0.961 -0.256 0.519 RESID 31 (L): 0.943 0.055 -0.163 -0.154 -0.257 -0.433 RESID 32 (T): -0.035 -0.052 0.241 0.262 0.324 -0.165 RESID 33 (G): -1.403 ----- 0.012 0.220 ----- 0.338 RESID 34 (E): -0.060 -0.170 0.458 1.241 -1.029 -0.162 RESID 35 (Q): -4.797 -0.145 -0.063 0.225 -0.231 0.090 RESID 36 (L): -0.965 0.097 0.415 0.481 -0.411 0.019 RESID 37 (T): 1.780 0.005 0.108 0.049 0.421 0.692 RESID 38 (D): 0.754 -0.107 -0.567 0.556 -0.521 0.037 RESID 39 (E): -0.663 -0.031 0.666 0.826 -1.026 0.511 RESID 40 (D): 0.588 -0.205 0.321 -0.049 0.650 -0.168 RESID 41 (V): 1.378 -0.135 -0.150 0.224 -0.282 -0.183 RESID 42 (D): 0.359 -0.296 0.422 0.188 -0.168 0.740 RESID 43 (E): 0.699 0.044 -0.788 -0.244 -0.554 -0.299 RESID 44 (I): 0.280 0.039 1.133 1.938 1.913 -0.359 RESID 45 (F): 2.073 -0.473 -1.091 0.851 -0.077 0.272 RESID 46 (G): -1.997 ----- 1.056 0.355 ----- -0.001 RESID 47 (D): -0.342 -0.133 0.541 -0.013 -0.406 0.239 RESID 48 (S): 2.641 0.078 -1.407 0.410 0.085 -0.137 RESID 49 (D): -2.657 -0.123 -0.097 -1.186 -0.892 -0.262 RESID 50 (T): 0.115 -0.177 0.586 0.014 -0.403 -0.228 RESID 51 (D): -1.556 -0.056 1.003 -1.542 -1.626 -0.301 RESID 52 (K): -1.677 -0.134 0.526 -0.916 -1.091 0.000 RESID 53 (N): -0.196 -0.023 0.848 -1.259 -1.443 -0.120 RESID 54 (G): 3.157 ----- 0.238 0.002 ----- 1.614 RESID 55 (R): -0.277 -0.225 0.013 -0.250 0.427 0.248 RESID 56 (I): 6.028 0.781 1.031 -1.330 -3.354 0.830 RESID 57 (D): 1.567 0.306 -1.404 -1.148 -0.557 0.556 RESID 58 (F): -3.558 -0.127 -0.262 -0.371 -0.466 -0.349 RESID 59 (D): 0.952 -0.211 1.041 -0.018 1.540 -0.727 RESID 60 (E): -2.173 -0.156 2.017 -0.097 0.983 -0.975 RESID 61 (F): 1.550 -0.114 -0.911 -0.680 0.258 0.595 RESID 62 (L): 1.881 -0.139 1.060 0.367 -0.664 0.348 RESID 63 (K): 3.346 0.095 -0.036 -0.799 -0.590 1.521 RESID 64 (M): -0.547 0.024 0.984 0.390 -0.130 -0.167 RESID 65 (M): 1.138 0.196 0.720 -1.783 -0.597 -0.091 RESID 66 (E): 3.520 -0.080 -0.743 0.308 -0.145 0.130 RESID 67 (N): 0.379 0.028 -0.279 -0.842 -0.531 0.025 RESID 68 (V): -1.424 -0.078 0.589 1.394 -0.603 -0.447 DATA CS_STAT_INFO N RMS: 2.254 ppm Count: 67 Average Difference: -0.238 +/- 2.258 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 73 Average Difference: -0.046 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.740 ppm Count: 67 Average Difference: -0.145 +/- 0.731 ppm DATA CS_STAT_INFO CA RMS: 0.937 ppm Count: 67 Average Difference: 0.197 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.957 ppm Count: 61 Average Difference: 0.275 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 67 Average Difference: -0.080 +/- 0.522 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.560 -0.256 RESID 2 (E): HA 4.059 4.059 3.968 0.091 RESID 2 (E): C 178.560 178.560 178.281 0.279 RESID 2 (E): CA 59.898 59.898 59.837 0.060 RESID 2 (E): CB 29.215 29.215 29.106 0.109 RESID 2 (E): H 8.881 8.881 8.898 -0.017 RESID 3 (E): N 120.033 120.033 120.129 -0.096 RESID 3 (E): HA 4.155 4.155 4.136 0.019 RESID 3 (E): C 179.048 179.048 178.875 0.173 RESID 3 (E): CA 59.270 59.270 59.618 -0.348 RESID 3 (E): CB 29.343 29.343 29.400 -0.057 RESID 3 (E): H 8.528 8.528 8.682 -0.154 RESID 4 (E): N 120.958 120.958 118.550 2.408 RESID 4 (E): HA 4.176 4.176 4.112 0.064 RESID 4 (E): C 179.840 179.840 179.182 0.658 RESID 4 (E): CA 58.953 58.953 59.047 -0.095 RESID 4 (E): CB 29.586 29.586 29.448 0.138 RESID 4 (E): H 8.101 8.101 8.473 -0.372 RESID 5 (L): N 120.900 120.900 120.583 0.317 RESID 5 (L): HA 4.395 4.395 4.243 0.152 RESID 5 (L): C 179.432 179.432 179.022 0.410 RESID 5 (L): CA 57.940 57.940 57.599 0.341 RESID 5 (L): CB 41.647 41.647 41.350 0.297 RESID 5 (L): H 8.570 8.570 8.456 0.114 RESID 6 (S): N 116.354 116.354 115.383 0.971 RESID 6 (S): HA 4.261 4.261 4.416 -0.155 RESID 6 (S): C 176.745 176.745 176.900 -0.155 RESID 6 (S): CA 61.992 61.992 62.139 -0.147 RESID 6 (S): CB 62.341 62.341 62.938 -0.597 RESID 6 (S): H 8.604 8.604 8.471 0.133 RESID 7 (E): N 122.072 122.072 121.919 0.153 RESID 7 (E): HA 4.190 4.190 4.079 0.111 RESID 7 (E): C 178.189 178.189 179.008 -0.819 RESID 7 (E): CA 58.831 58.831 59.381 -0.550 RESID 7 (E): CB 28.965 28.965 29.591 -0.626 RESID 7 (E): H 7.720 7.720 7.644 0.076 RESID 8 (C): N 117.904 117.904 118.591 -0.687 RESID 8 (C): HA 4.053 4.053 3.668 0.385 RESID 8 (C): C 175.681 175.681 176.520 -0.839 RESID 8 (C): CA 62.437 62.437 63.598 -1.161 RESID 8 (C): CB 26.416 26.416 27.495 -1.079 RESID 8 (C): H 8.019 8.019 8.281 -0.262 RESID 9 (F): N 119.590 119.590 121.107 -1.517 RESID 9 (F): HA 3.351 3.351 3.515 -0.164 RESID 9 (F): C 175.681 175.681 176.688 -1.007 RESID 9 (F): CA 62.181 62.181 61.937 0.244 RESID 9 (F): CB 39.277 39.277 38.784 0.493 RESID 9 (F): H 8.427 8.427 8.574 -0.147 RESID 10 (R): N 114.910 114.910 117.587 -2.677 RESID 10 (R): HA 3.953 3.953 3.893 0.060 RESID 10 (R): C 178.486 178.486 178.021 0.465 RESID 10 (R): CA 58.967 58.967 59.271 -0.304 RESID 10 (R): CB 29.948 29.948 30.176 -0.228 RESID 10 (R): H 7.558 7.558 7.815 -0.257 RESID 11 (I): N 118.349 118.349 118.258 0.091 RESID 11 (I): HA 3.582 3.582 3.739 -0.157 RESID 11 (I): C 178.112 178.112 177.589 0.523 RESID 11 (I): CA 63.622 63.622 64.253 -0.631 RESID 11 (I): CB 37.340 37.340 38.311 -0.971 RESID 11 (I): H 7.592 7.592 7.400 0.192 RESID 12 (F): N 116.960 116.960 116.019 0.941 RESID 12 (F): HA 4.477 4.477 4.262 0.215 RESID 12 (F): C 176.714 176.714 176.423 0.291 RESID 12 (F): CA 58.669 58.669 56.470 2.199 RESID 12 (F): CB 39.165 39.165 38.648 0.517 RESID 12 (F): H 7.554 7.554 7.633 -0.079 RESID 13 (D): N 119.667 119.667 119.434 0.233 RESID 13 (D): HA 4.474 4.474 4.357 0.117 RESID 13 (D): C 176.772 176.772 176.471 0.301 RESID 13 (D): CA 52.106 52.106 53.229 -1.123 RESID 13 (D): CB 37.794 37.794 39.288 -1.494 RESID 13 (D): H 7.725 7.725 7.752 -0.027 RESID 14 (K): N 125.111 125.111 122.958 2.153 RESID 14 (K): HA 3.933 3.933 4.072 -0.139 RESID 14 (K): C 178.180 178.180 177.386 0.794 RESID 14 (K): CA 59.277 59.277 58.030 1.247 RESID 14 (K): CB 32.988 32.988 32.536 0.452 RESID 14 (K): H 7.577 7.577 7.974 -0.397 RESID 15 (D): N 114.010 114.010 116.380 -2.370 RESID 15 (D): HA 4.588 4.588 4.639 -0.051 RESID 15 (D): C 177.680 177.680 176.915 0.765 RESID 15 (D): CA 52.565 52.565 54.507 -1.942 RESID 15 (D): CB 39.322 39.322 41.579 -2.257 RESID 15 (D): H 8.032 8.032 7.874 0.158 RESID 16 (G): N 109.187 109.187 107.789 1.398 RESID 16 (G): C 175.043 175.043 174.913 0.130 RESID 16 (G): CA 47.001 47.001 45.160 1.841 RESID 16 (G): H 7.713 7.713 8.314 -0.601 RESID 17 (N): N 118.569 118.569 118.927 -0.358 RESID 17 (N): HA 4.600 4.600 4.578 0.022 RESID 17 (N): C 176.026 176.026 176.362 -0.336 RESID 17 (N): CA 52.265 52.265 53.134 -0.869 RESID 17 (N): CB 37.340 37.340 38.586 -1.246 RESID 17 (N): H 8.118 8.118 8.345 -0.227 RESID 18 (G): N 112.477 112.477 107.578 4.899 RESID 18 (G): C 172.479 172.479 173.242 -0.763 RESID 18 (G): CA 45.110 45.110 45.532 -0.422 RESID 18 (G): H 10.596 10.596 8.864 1.732 RESID 19 (F): N 113.792 113.792 112.819 0.973 RESID 19 (F): HA 5.291 5.291 5.334 -0.043 RESID 19 (F): C 173.646 173.646 173.269 0.377 RESID 19 (F): CA 55.516 55.516 55.828 -0.312 RESID 19 (F): CB 43.196 43.196 41.054 2.142 RESID 19 (F): H 7.500 7.500 6.988 0.512 RESID 20 (I): N 126.629 126.629 121.886 4.743 RESID 20 (I): HA 5.051 5.051 4.883 0.168 RESID 20 (I): C 175.764 175.764 175.909 -0.145 RESID 20 (I): CA 58.933 58.933 59.407 -0.475 RESID 20 (I): CB 37.846 37.846 37.775 0.071 RESID 20 (I): H 9.988 9.988 9.172 0.816 RESID 21 (D): N 129.797 129.797 128.189 1.608 RESID 21 (D): HA 5.124 5.124 5.219 -0.095 RESID 21 (D): C 175.686 175.686 177.289 -1.603 RESID 21 (D): CA 52.214 52.214 53.283 -1.069 RESID 21 (D): CB 41.907 41.907 43.757 -1.850 RESID 21 (D): H 9.322 9.322 9.079 0.243 RESID 22 (R): N 118.041 118.041 121.800 -3.759 RESID 22 (R): HA 3.359 3.359 2.958 0.401 RESID 22 (R): C 178.803 178.803 178.037 0.766 RESID 22 (R): CA 58.193 58.193 60.398 -2.205 RESID 22 (R): CB 28.264 28.264 29.773 -1.509 RESID 22 (R): H 8.564 8.564 8.846 -0.282 RESID 23 (E): N 122.771 122.771 118.303 4.468 RESID 23 (E): HA 4.108 4.108 4.032 0.076 RESID 23 (E): C 180.100 180.100 178.828 1.272 RESID 23 (E): CA 59.392 59.392 59.677 -0.285 RESID 23 (E): CB 28.950 28.950 29.103 -0.153 RESID 23 (E): H 8.309 8.309 8.743 -0.434 RESID 24 (E): N 122.272 122.272 120.104 2.168 RESID 24 (E): HA 4.179 4.179 4.080 0.099 RESID 24 (E): C 179.466 179.466 178.869 0.597 RESID 24 (E): CA 58.237 58.237 59.265 -1.028 RESID 24 (E): CB 30.455 30.455 29.396 1.059 RESID 24 (E): H 9.062 9.062 8.433 0.629 RESID 25 (F): N 118.985 118.985 121.271 -2.286 RESID 25 (F): HA 4.050 4.050 4.260 -0.210 RESID 25 (F): C 176.876 176.876 177.136 -0.260 RESID 25 (F): CA 60.766 60.766 60.846 -0.080 RESID 25 (F): CB 40.514 40.514 39.079 1.435 RESID 25 (F): H 8.931 8.931 8.598 0.333 RESID 26 (G): N 103.509 103.509 106.969 -3.460 RESID 26 (G): C 175.475 175.475 175.870 -0.395 RESID 26 (G): CA 47.163 47.163 47.301 -0.138 RESID 26 (G): H 7.891 7.891 8.194 -0.303 RESID 27 (D): N 119.470 119.470 122.619 -3.149 RESID 27 (D): HA 4.545 4.545 4.360 0.185 RESID 27 (D): C 177.555 177.555 178.582 -1.027 RESID 27 (D): CA 56.657 56.657 56.818 -0.161 RESID 27 (D): CB 40.521 40.521 40.365 0.156 RESID 27 (D): H 7.492 7.492 7.691 -0.199 RESID 28 (I): N 119.005 119.005 120.598 -1.593 RESID 28 (I): HA 3.222 3.222 3.069 0.153 RESID 28 (I): C 178.112 178.112 177.761 0.351 RESID 28 (I): CA 63.693 63.693 64.750 -1.057 RESID 28 (I): CB 36.967 36.967 37.468 -0.501 RESID 28 (I): H 7.290 7.290 7.858 -0.568 RESID 29 (I): N 118.036 118.036 118.786 -0.750 RESID 29 (I): HA 3.792 3.792 3.632 0.160 RESID 29 (I): C 178.396 178.396 178.250 0.146 RESID 29 (I): CA 61.114 61.114 63.419 -2.305 RESID 29 (I): CB 36.103 36.103 36.291 -0.188 RESID 29 (I): H 7.217 7.217 7.675 -0.458 RESID 30 (R): N 120.280 120.280 118.510 1.770 RESID 30 (R): HA 4.165 4.165 4.102 0.063 RESID 30 (R): C 178.243 178.243 179.169 -0.926 RESID 30 (R): CA 58.528 58.528 58.640 -0.112 RESID 30 (R): CB 29.873 29.873 30.110 -0.237 RESID 30 (R): H 7.748 7.748 7.467 0.281 RESID 31 (L): N 119.077 119.077 119.585 -0.508 RESID 31 (L): HA 4.211 4.211 4.140 0.071 RESID 31 (L): C 178.573 178.573 178.526 0.047 RESID 31 (L): CA 56.866 56.866 57.155 -0.289 RESID 31 (L): CB 41.900 41.900 41.991 -0.091 RESID 31 (L): H 7.614 7.614 8.025 -0.411 RESID 32 (T): N 108.038 108.038 107.669 0.369 RESID 32 (T): HA 4.346 4.346 4.362 -0.016 RESID 32 (T): C 175.796 175.796 175.774 0.022 RESID 32 (T): CA 62.532 62.532 62.183 0.349 RESID 32 (T): CB 70.251 70.251 69.831 0.420 RESID 32 (T): H 7.652 7.652 7.941 -0.289 RESID 33 (G): N 109.261 109.261 111.029 -1.768 RESID 33 (G): C 174.020 174.020 174.079 -0.059 RESID 33 (G): CA 45.617 45.617 45.176 0.441 RESID 33 (G): H 7.812 7.812 7.574 0.238 RESID 34 (E): N 120.265 120.265 119.978 0.287 RESID 34 (E): HA 4.264 4.264 4.547 -0.283 RESID 34 (E): C 176.124 176.124 176.252 -0.128 RESID 34 (E): CA 56.198 56.198 54.743 1.455 RESID 34 (E): CB 30.221 30.221 31.038 -0.817 RESID 34 (E): H 7.857 7.857 8.312 -0.455 RESID 35 (Q): N 122.159 122.159 121.366 0.793 RESID 35 (Q): HA 4.319 4.319 4.495 -0.176 RESID 35 (Q): C 174.957 174.957 175.261 -0.304 RESID 35 (Q): CA 55.489 55.489 55.068 0.421 RESID 35 (Q): CB 27.772 27.772 28.206 -0.434 RESID 35 (Q): H 8.683 8.683 8.489 0.194 RESID 36 (L): N 124.703 124.703 125.343 -0.640 RESID 36 (L): HA 4.764 4.764 4.671 0.093 RESID 36 (L): C 177.647 177.647 177.564 0.083 RESID 36 (L): CA 53.868 53.868 53.879 -0.011 RESID 36 (L): CB 44.448 44.448 44.873 -0.425 RESID 36 (L): H 7.790 7.790 8.205 -0.415 RESID 37 (T): N 114.475 114.475 113.287 1.188 RESID 37 (T): HA 4.485 4.485 4.545 -0.060 RESID 37 (T): C 175.339 175.339 175.106 0.233 RESID 37 (T): CA 60.591 60.591 60.481 0.110 RESID 37 (T): CB 71.227 71.227 70.750 0.477 RESID 37 (T): H 9.146 9.146 8.891 0.255 RESID 38 (D): N 120.839 120.839 121.099 -0.260 RESID 38 (D): HA 4.255 4.255 4.363 -0.108 RESID 38 (D): C 177.870 177.870 178.696 -0.826 RESID 38 (D): CA 57.889 57.889 57.564 0.325 RESID 38 (D): CB 39.895 39.895 40.273 -0.378 RESID 38 (D): H 8.857 8.857 8.819 0.038 RESID 39 (E): N 118.596 118.596 119.342 -0.746 RESID 39 (E): HA 4.120 4.120 4.090 0.030 RESID 39 (E): C 179.052 179.052 178.526 0.526 RESID 39 (E): CA 59.662 59.662 59.202 0.460 RESID 39 (E): CB 28.823 28.823 29.612 -0.789 RESID 39 (E): H 8.389 8.389 8.519 -0.130 RESID 40 (D): N 121.412 121.412 120.987 0.425 RESID 40 (D): HA 4.460 4.460 4.460 0.000 RESID 40 (D): C 179.307 179.307 178.976 0.331 RESID 40 (D): CA 57.164 57.164 57.451 -0.287 RESID 40 (D): CB 41.229 41.229 40.514 0.716 RESID 40 (D): H 7.768 7.768 8.002 -0.234 RESID 41 (V): N 121.053 121.053 119.909 1.144 RESID 41 (V): HA 3.605 3.605 3.824 -0.219 RESID 41 (V): C 177.685 177.685 178.058 -0.373 RESID 41 (V): CA 67.286 67.286 67.069 0.217 RESID 41 (V): CB 31.498 31.498 31.862 -0.364 RESID 41 (V): H 8.215 8.215 8.121 0.094 RESID 42 (D): N 120.507 120.507 119.526 0.981 RESID 42 (D): HA 4.213 4.213 4.518 -0.305 RESID 42 (D): C 179.444 179.444 178.791 0.653 RESID 42 (D): CA 57.744 57.744 57.568 0.176 RESID 42 (D): CB 40.082 40.082 40.366 -0.284 RESID 42 (D): H 8.527 8.527 7.844 0.683 RESID 43 (E): N 121.091 121.091 121.200 -0.109 RESID 43 (E): HA 4.119 4.119 4.098 0.021 RESID 43 (E): C 178.328 178.328 179.010 -0.682 RESID 43 (E): CA 59.264 59.264 59.576 -0.312 RESID 43 (E): CB 29.277 29.277 29.783 -0.506 RESID 43 (E): H 7.758 7.758 8.278 -0.520 RESID 44 (I): N 120.248 120.248 119.972 0.276 RESID 44 (I): HA 3.957 3.957 3.757 0.200 RESID 44 (I): C 179.412 179.412 177.976 1.436 RESID 44 (I): CA 64.747 64.747 65.093 -0.345 RESID 44 (I): CB 38.919 38.919 38.112 0.807 RESID 44 (I): H 7.934 7.934 8.109 -0.175 RESID 45 (F): N 124.028 124.028 120.681 3.347 RESID 45 (F): HA 3.126 3.126 3.526 -0.400 RESID 45 (F): C 176.732 176.732 177.360 -0.628 RESID 45 (F): CA 62.039 62.039 61.722 0.317 RESID 45 (F): CB 38.562 38.562 38.653 -0.091 RESID 45 (F): H 9.019 9.019 8.518 0.501 RESID 46 (G): N 104.229 104.229 106.366 -2.137 RESID 46 (G): C 176.365 176.365 175.283 1.082 RESID 46 (G): CA 47.055 47.055 46.830 0.225 RESID 46 (G): H 8.219 8.219 8.214 0.005 RESID 47 (D): N 119.686 119.686 120.427 -0.741 RESID 47 (D): HA 4.343 4.343 4.439 -0.096 RESID 47 (D): C 178.101 178.101 177.542 0.559 RESID 47 (D): CA 56.235 56.235 56.083 0.152 RESID 47 (D): CB 40.558 40.558 40.790 -0.232 RESID 47 (D): H 8.106 8.106 7.908 0.198 RESID 48 (S): N 113.923 113.923 113.024 0.899 RESID 48 (S): HA 4.281 4.281 4.200 0.081 RESID 48 (S): C 173.432 173.432 174.391 -0.959 RESID 48 (S): CA 59.878 59.878 60.800 -0.922 RESID 48 (S): CB 63.709 63.709 63.483 0.227 RESID 48 (S): H 7.567 7.567 7.906 -0.339 RESID 49 (D): N 121.595 121.595 121.124 0.471 RESID 49 (D): HA 4.424 4.424 4.691 -0.267 RESID 49 (D): C 177.055 177.055 176.750 0.305 RESID 49 (D): CA 51.836 51.836 53.026 -1.190 RESID 49 (D): CB 38.427 38.427 39.450 -1.023 RESID 49 (D): H 7.323 7.323 7.489 -0.166 RESID 50 (T): N 119.204 119.204 115.314 3.890 RESID 50 (T): HA 3.863 3.863 4.200 -0.337 RESID 50 (T): C 176.041 176.041 175.823 0.218 RESID 50 (T): CA 65.351 65.351 63.820 1.531 RESID 50 (T): CB 68.597 68.597 69.154 -0.557 RESID 50 (T): H 7.841 7.841 8.132 -0.291 RESID 51 (D): N 117.233 117.233 120.990 -3.757 RESID 51 (D): HA 4.607 4.607 4.675 -0.068 RESID 51 (D): C 175.994 175.994 175.182 0.812 RESID 51 (D): CA 52.795 52.795 54.535 -1.740 RESID 51 (D): CB 39.098 39.098 40.707 -1.609 RESID 51 (D): H 7.972 7.972 8.308 -0.336 RESID 52 (K): N 113.938 113.938 116.182 -2.244 RESID 52 (K): HA 3.961 3.961 4.028 -0.067 RESID 52 (K): C 176.126 176.126 175.733 0.393 RESID 52 (K): CA 56.238 56.238 57.195 -0.957 RESID 52 (K): CB 28.711 28.711 30.038 -1.327 RESID 52 (K): H 7.729 7.729 7.777 -0.048 RESID 53 (N): N 117.127 117.127 116.560 0.567 RESID 53 (N): HA 4.764 4.764 4.741 0.023 RESID 53 (N): C 177.056 177.056 175.817 1.239 RESID 53 (N): CA 51.626 51.626 52.493 -0.867 RESID 53 (N): CB 37.742 37.742 39.097 -1.355 RESID 53 (N): H 8.193 8.193 8.490 -0.297 RESID 54 (G): N 113.327 113.327 109.221 4.106 RESID 54 (G): C 172.983 172.983 172.930 0.053 RESID 54 (G): CA 45.671 45.671 45.618 0.053 RESID 54 (G): H 10.782 10.782 8.821 1.961 RESID 55 (R): N 115.634 115.634 115.462 0.172 RESID 55 (R): HA 4.826 4.826 4.881 -0.055 RESID 55 (R): C 173.745 173.745 174.029 -0.284 RESID 55 (R): CA 54.044 54.044 54.874 -0.831 RESID 55 (R): CB 33.457 33.457 32.578 0.879 RESID 55 (R): H 7.501 7.501 8.163 -0.662 RESID 56 (I): N 127.446 127.446 122.402 5.044 RESID 56 (I): HA 5.127 5.127 4.684 0.443 RESID 56 (I): C 175.886 175.886 175.263 0.623 RESID 56 (I): CA 58.892 58.892 60.660 -1.768 RESID 56 (I): CB 36.907 36.907 39.141 -2.234 RESID 56 (I): H 9.592 9.592 8.987 0.605 RESID 57 (D): N 129.499 129.499 128.198 1.301 RESID 57 (D): HA 5.185 5.185 4.904 0.281 RESID 57 (D): C 175.630 175.630 177.049 -1.419 RESID 57 (D): CA 52.329 52.329 53.413 -1.084 RESID 57 (D): CB 42.175 42.175 43.104 -0.929 RESID 57 (D): H 9.267 9.267 8.967 0.300 RESID 58 (F): N 118.391 118.391 121.763 -3.372 RESID 58 (F): HA 3.761 3.761 3.761 0.000 RESID 58 (F): C 176.306 176.306 176.579 -0.273 RESID 58 (F): CA 61.806 61.806 62.257 -0.451 RESID 58 (F): CB 38.539 38.539 38.966 -0.427 RESID 58 (F): H 8.799 8.799 9.113 -0.314 RESID 59 (D): N 118.077 118.077 116.931 1.146 RESID 59 (D): HA 4.167 4.167 4.312 -0.145 RESID 59 (D): C 179.808 179.808 178.894 0.914 RESID 59 (D): CA 57.781 57.781 57.993 -0.212 RESID 59 (D): CB 41.399 41.399 39.806 1.593 RESID 59 (D): H 7.930 7.930 8.757 -0.827 RESID 60 (E): N 117.047 117.047 120.157 -3.110 RESID 60 (E): HA 3.967 3.967 4.064 -0.097 RESID 60 (E): C 180.287 180.287 178.707 1.580 RESID 60 (E): CA 58.326 58.326 58.963 -0.637 RESID 60 (E): CB 29.925 29.925 29.517 0.408 RESID 60 (E): H 7.331 7.331 8.227 -0.896 RESID 61 (F): N 124.075 124.075 121.885 2.190 RESID 61 (F): HA 4.155 4.155 4.247 -0.092 RESID 61 (F): C 176.012 176.012 176.878 -0.866 RESID 61 (F): CA 61.100 61.100 61.572 -0.472 RESID 61 (F): CB 39.493 39.493 39.335 0.158 RESID 61 (F): H 9.079 9.079 8.486 0.593 RESID 62 (L): N 119.964 119.964 119.897 0.067 RESID 62 (L): HA 3.501 3.501 3.716 -0.215 RESID 62 (L): C 179.855 179.855 178.751 1.104 RESID 62 (L): CA 58.109 58.109 58.227 -0.117 RESID 62 (L): CB 40.495 40.495 40.936 -0.441 RESID 62 (L): H 8.416 8.416 8.399 0.017 RESID 63 (K): N 121.221 121.221 118.087 3.134 RESID 63 (K): HA 4.060 4.060 3.958 0.102 RESID 63 (K): C 178.875 178.875 179.031 -0.156 RESID 63 (K): CA 58.288 58.288 59.171 -0.883 RESID 63 (K): CB 31.683 31.683 32.285 -0.602 RESID 63 (K): H 8.804 8.804 7.684 1.121 RESID 64 (M): N 119.896 119.896 121.096 -1.200 RESID 64 (M): HA 4.108 4.108 4.110 -0.002 RESID 64 (M): C 178.427 178.427 177.840 0.587 RESID 64 (M): CA 58.374 58.374 58.127 0.247 RESID 64 (M): CB 32.200 32.200 32.309 -0.109 RESID 64 (M): H 7.895 7.895 8.073 -0.178 RESID 65 (M): N 116.299 116.299 115.608 0.691 RESID 65 (M): HA 4.337 4.337 4.112 0.225 RESID 65 (M): C 178.184 178.184 178.299 -0.115 RESID 65 (M): CA 55.118 55.118 57.394 -2.276 RESID 65 (M): CB 30.790 30.790 31.212 -0.422 RESID 65 (M): H 7.859 7.859 8.137 -0.278 RESID 66 (E): N 119.624 119.624 117.515 2.109 RESID 66 (E): HA 4.091 4.091 4.093 -0.002 RESID 66 (E): C 177.017 177.017 178.681 -1.664 RESID 66 (E): CA 58.092 58.092 58.146 -0.054 RESID 66 (E): CB 29.619 29.619 29.710 -0.091 RESID 66 (E): H 7.568 7.568 7.523 0.045 RESID 67 (N): N 116.153 116.153 116.075 0.078 RESID 67 (N): HA 4.776 4.776 4.728 0.048 RESID 67 (N): C 175.231 175.231 175.392 -0.161 RESID 67 (N): CA 53.440 53.440 54.425 -0.985 RESID 67 (N): CB 39.284 39.284 39.576 -0.292 RESID 67 (N): H 7.819 7.819 7.824 -0.005 RESID 68 (V): N 119.217 119.217 120.510 -1.293 RESID 68 (V): HA 4.147 4.147 4.208 -0.061 RESID 68 (V): C 175.101 175.101 174.222 0.879 RESID 68 (V): CA 62.576 62.576 61.146 1.430 RESID 68 (V): CB 32.250 32.250 32.136 0.114 RESID 68 (V): H 7.641 7.641 8.032 -0.391 N HA C CA CB H RESID 3 (E): -0.096 0.019 0.173 -0.348 -0.057 -0.154 RESID 4 (E): 2.408 0.064 0.658 -0.095 0.138 -0.372 RESID 5 (L): 0.317 0.152 0.410 0.341 0.297 0.114 RESID 6 (S): 0.971 -0.155 -0.155 -0.147 -0.597 0.133 RESID 7 (E): 0.153 0.111 -0.819 -0.550 -0.626 0.076 RESID 8 (C): -0.687 0.385 -0.839 -1.161 -1.079 -0.262 RESID 9 (F): -1.517 -0.164 -1.007 0.244 0.493 -0.147 RESID 10 (R): -2.677 0.060 0.465 -0.304 -0.228 -0.257 RESID 11 (I): 0.091 -0.157 0.523 -0.631 -0.971 0.192 RESID 12 (F): 0.941 0.215 0.291 2.199 0.517 -0.079 RESID 13 (D): 0.233 0.117 0.301 -1.123 -1.494 -0.027 RESID 14 (K): 2.153 -0.139 0.794 1.247 0.452 -0.397 RESID 15 (D): -2.370 -0.051 0.765 -1.942 -2.257 0.158 RESID 16 (G): 1.398 ----- 0.130 1.841 ----- -0.601 RESID 17 (N): -0.358 0.022 -0.336 -0.869 -1.246 -0.227 RESID 18 (G): 4.899 ----- -0.763 -0.422 ----- 1.732 RESID 19 (F): 0.973 -0.043 0.377 -0.312 2.142 0.512 RESID 20 (I): 4.743 0.168 -0.145 -0.475 0.071 0.816 RESID 21 (D): 1.608 -0.095 -1.603 -1.069 -1.850 0.243 RESID 22 (R): -3.759 0.401 0.766 -2.205 -1.509 -0.282 RESID 23 (E): 4.468 0.076 1.272 -0.285 -0.153 -0.434 RESID 24 (E): 2.168 0.099 0.597 -1.028 1.059 0.629 RESID 25 (F): -2.286 -0.210 -0.260 -0.080 1.435 0.333 RESID 26 (G): -3.460 ----- -0.395 -0.138 ----- -0.303 RESID 27 (D): -3.149 0.185 -1.027 -0.161 0.156 -0.199 RESID 28 (I): -1.593 0.153 0.351 -1.057 -0.501 -0.568 RESID 29 (I): -0.750 0.160 0.146 -2.305 -0.188 -0.458 RESID 30 (R): 1.770 0.063 -0.926 -0.112 -0.237 0.281 RESID 31 (L): -0.508 0.071 0.047 -0.289 -0.091 -0.411 RESID 32 (T): 0.369 -0.016 0.022 0.349 0.420 -0.289 RESID 33 (G): -1.768 ----- -0.059 0.441 ----- 0.238 RESID 34 (E): 0.287 -0.283 -0.128 1.455 -0.817 -0.455 RESID 35 (Q): 0.793 -0.176 -0.304 0.421 -0.434 0.194 RESID 36 (L): -0.640 0.093 0.083 -0.011 -0.425 -0.415 RESID 37 (T): 1.188 -0.060 0.233 0.110 0.477 0.255 RESID 38 (D): -0.260 -0.108 -0.826 0.325 -0.378 0.038 RESID 39 (E): -0.746 0.030 0.526 0.460 -0.789 -0.130 RESID 40 (D): 0.425 0.000 0.331 -0.287 0.716 -0.234 RESID 41 (V): 1.144 -0.219 -0.373 0.217 -0.364 0.094 RESID 42 (D): 0.981 -0.305 0.653 0.176 -0.284 0.683 RESID 43 (E): -0.109 0.021 -0.682 -0.312 -0.506 -0.520 RESID 44 (I): 0.276 0.200 1.436 -0.345 0.807 -0.175 RESID 45 (F): 3.347 -0.400 -0.628 0.317 -0.091 0.501 RESID 46 (G): -2.137 ----- 1.082 0.225 ----- 0.005 RESID 47 (D): -0.741 -0.096 0.559 0.152 -0.232 0.198 RESID 48 (S): 0.899 0.081 -0.959 -0.922 0.227 -0.339 RESID 49 (D): 0.471 -0.267 0.305 -1.190 -1.023 -0.166 RESID 50 (T): 3.890 -0.337 0.218 1.531 -0.557 -0.291 RESID 51 (D): -3.757 -0.068 0.812 -1.740 -1.609 -0.336 RESID 52 (K): -2.244 -0.067 0.393 -0.957 -1.327 -0.048 RESID 53 (N): 0.567 0.023 1.239 -0.867 -1.355 -0.297 RESID 54 (G): 4.106 ----- 0.053 0.053 ----- 1.961 RESID 55 (R): 0.172 -0.055 -0.284 -0.831 0.879 -0.662 RESID 56 (I): 5.044 0.443 0.623 -1.768 -2.234 0.605 RESID 57 (D): 1.301 0.281 -1.419 -1.084 -0.929 0.300 RESID 58 (F): -3.372 0.000 -0.273 -0.451 -0.427 -0.314 RESID 59 (D): 1.146 -0.145 0.914 -0.212 1.593 -0.827 RESID 60 (E): -3.110 -0.097 1.580 -0.637 0.408 -0.896 RESID 61 (F): 2.190 -0.092 -0.866 -0.472 0.158 0.593 RESID 62 (L): 0.067 -0.215 1.104 -0.117 -0.441 0.017 RESID 63 (K): 3.134 0.102 -0.156 -0.883 -0.602 1.121 RESID 64 (M): -1.200 -0.002 0.587 0.247 -0.109 -0.178 RESID 65 (M): 0.691 0.225 -0.115 -2.276 -0.422 -0.278 RESID 66 (E): 2.109 -0.002 -1.664 -0.054 -0.091 0.045 RESID 67 (N): 0.078 0.048 -0.161 -0.985 -0.292 -0.005 RESID 68 (V): -1.293 -0.061 0.879 1.430 0.114 -0.391 DATA CS_STAT_INFO N RMS: 2.125 ppm Count: 67 Average Difference: -0.285 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 73 Average Difference: -0.054 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.720 ppm Count: 67 Average Difference: -0.072 +/- 0.722 ppm DATA CS_STAT_INFO CA RMS: 0.946 ppm Count: 67 Average Difference: 0.293 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 61 Average Difference: 0.265 +/- 0.857 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 67 Average Difference: 0.006 +/- 0.508 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.778 -0.474 RESID 2 (E): HA 4.059 4.059 4.134 -0.075 RESID 2 (E): C 178.560 178.560 178.294 0.266 RESID 2 (E): CA 59.898 59.898 59.228 0.670 RESID 2 (E): CB 29.215 29.215 29.553 -0.338 RESID 2 (E): H 8.881 8.881 8.773 0.108 RESID 3 (E): N 120.033 120.033 118.105 1.928 RESID 3 (E): HA 4.155 4.155 4.124 0.031 RESID 3 (E): C 179.048 179.048 179.042 0.006 RESID 3 (E): CA 59.270 59.270 59.428 -0.158 RESID 3 (E): CB 29.343 29.343 29.338 0.005 RESID 3 (E): H 8.528 8.528 8.787 -0.259 RESID 4 (E): N 120.958 120.958 119.895 1.063 RESID 4 (E): HA 4.176 4.176 4.191 -0.015 RESID 4 (E): C 179.840 179.840 179.132 0.708 RESID 4 (E): CA 58.953 58.953 58.615 0.338 RESID 4 (E): CB 29.586 29.586 29.759 -0.173 RESID 4 (E): H 8.101 8.101 7.627 0.474 RESID 5 (L): N 120.900 120.900 120.533 0.367 RESID 5 (L): HA 4.395 4.395 4.227 0.168 RESID 5 (L): C 179.432 179.432 179.082 0.350 RESID 5 (L): CA 57.940 57.940 57.669 0.271 RESID 5 (L): CB 41.647 41.647 41.709 -0.062 RESID 5 (L): H 8.570 8.570 8.320 0.250 RESID 6 (S): N 116.354 116.354 116.334 0.020 RESID 6 (S): HA 4.261 4.261 4.412 -0.151 RESID 6 (S): C 176.745 176.745 176.849 -0.104 RESID 6 (S): CA 61.992 61.992 62.353 -0.361 RESID 6 (S): CB 62.341 62.341 62.950 -0.609 RESID 6 (S): H 8.604 8.604 8.659 -0.055 RESID 7 (E): N 122.072 122.072 121.634 0.438 RESID 7 (E): HA 4.190 4.190 4.142 0.048 RESID 7 (E): C 178.189 178.189 178.858 -0.669 RESID 7 (E): CA 58.831 58.831 59.115 -0.284 RESID 7 (E): CB 28.965 28.965 29.569 -0.604 RESID 7 (E): H 7.720 7.720 7.681 0.039 RESID 8 (C): N 117.904 117.904 118.655 -0.751 RESID 8 (C): HA 4.053 4.053 3.699 0.354 RESID 8 (C): C 175.681 175.681 176.511 -0.830 RESID 8 (C): CA 62.437 62.437 63.594 -1.157 RESID 8 (C): CB 26.416 26.416 26.599 -0.183 RESID 8 (C): H 8.019 8.019 7.972 0.047 RESID 9 (F): N 119.590 119.590 121.084 -1.494 RESID 9 (F): HA 3.351 3.351 3.444 -0.093 RESID 9 (F): C 175.681 175.681 176.791 -1.110 RESID 9 (F): CA 62.181 62.181 62.026 0.155 RESID 9 (F): CB 39.277 39.277 38.675 0.602 RESID 9 (F): H 8.427 8.427 8.646 -0.219 RESID 10 (R): N 114.910 114.910 117.640 -2.730 RESID 10 (R): HA 3.953 3.953 3.877 0.076 RESID 10 (R): C 178.486 178.486 178.069 0.417 RESID 10 (R): CA 58.967 58.967 59.237 -0.270 RESID 10 (R): CB 29.948 29.948 30.157 -0.209 RESID 10 (R): H 7.558 7.558 7.568 -0.010 RESID 11 (I): N 118.349 118.349 118.395 -0.046 RESID 11 (I): HA 3.582 3.582 3.721 -0.139 RESID 11 (I): C 178.112 178.112 177.595 0.517 RESID 11 (I): CA 63.622 63.622 64.303 -0.681 RESID 11 (I): CB 37.340 37.340 38.243 -0.903 RESID 11 (I): H 7.592 7.592 7.514 0.078 RESID 12 (F): N 116.960 116.960 115.773 1.187 RESID 12 (F): HA 4.477 4.477 4.284 0.193 RESID 12 (F): C 176.714 176.714 176.428 0.286 RESID 12 (F): CA 58.669 58.669 56.429 2.240 RESID 12 (F): CB 39.165 39.165 38.695 0.470 RESID 12 (F): H 7.554 7.554 7.577 -0.023 RESID 13 (D): N 119.667 119.667 119.556 0.111 RESID 13 (D): HA 4.474 4.474 4.398 0.076 RESID 13 (D): C 176.772 176.772 176.379 0.393 RESID 13 (D): CA 52.106 52.106 53.078 -0.973 RESID 13 (D): CB 37.794 37.794 39.218 -1.424 RESID 13 (D): H 7.725 7.725 7.777 -0.052 RESID 14 (K): N 125.111 125.111 122.811 2.300 RESID 14 (K): HA 3.933 3.933 4.092 -0.159 RESID 14 (K): C 178.180 178.180 177.324 0.856 RESID 14 (K): CA 59.277 59.277 57.911 1.366 RESID 14 (K): CB 32.988 32.988 32.557 0.431 RESID 14 (K): H 7.577 7.577 7.957 -0.380 RESID 15 (D): N 114.010 114.010 116.699 -2.689 RESID 15 (D): HA 4.588 4.588 4.634 -0.046 RESID 15 (D): C 177.680 177.680 176.977 0.703 RESID 15 (D): CA 52.565 52.565 54.577 -2.012 RESID 15 (D): CB 39.322 39.322 41.573 -2.251 RESID 15 (D): H 8.032 8.032 7.839 0.193 RESID 16 (G): N 109.187 109.187 107.689 1.498 RESID 16 (G): C 175.043 175.043 174.966 0.077 RESID 16 (G): CA 47.001 47.001 45.144 1.857 RESID 16 (G): H 7.713 7.713 8.338 -0.625 RESID 17 (N): N 118.569 118.569 119.048 -0.479 RESID 17 (N): HA 4.600 4.600 4.533 0.067 RESID 17 (N): C 176.026 176.026 176.381 -0.355 RESID 17 (N): CA 52.265 52.265 53.355 -1.090 RESID 17 (N): CB 37.340 37.340 38.524 -1.184 RESID 17 (N): H 8.118 8.118 8.355 -0.237 RESID 18 (G): N 112.477 112.477 107.323 5.154 RESID 18 (G): C 172.479 172.479 173.285 -0.806 RESID 18 (G): CA 45.110 45.110 45.353 -0.243 RESID 18 (G): H 10.596 10.596 8.808 1.788 RESID 19 (F): N 113.792 113.792 112.880 0.912 RESID 19 (F): HA 5.291 5.291 5.320 -0.029 RESID 19 (F): C 173.646 173.646 173.194 0.452 RESID 19 (F): CA 55.516 55.516 56.168 -0.652 RESID 19 (F): CB 43.196 43.196 40.733 2.463 RESID 19 (F): H 7.500 7.500 7.127 0.373 RESID 20 (I): N 126.629 126.629 121.834 4.795 RESID 20 (I): HA 5.051 5.051 4.883 0.168 RESID 20 (I): C 175.764 175.764 175.865 -0.101 RESID 20 (I): CA 58.933 58.933 59.468 -0.535 RESID 20 (I): CB 37.846 37.846 37.950 -0.104 RESID 20 (I): H 9.988 9.988 9.102 0.886 RESID 21 (D): N 129.797 129.797 128.158 1.639 RESID 21 (D): HA 5.124 5.124 5.184 -0.060 RESID 21 (D): C 175.686 175.686 177.294 -1.608 RESID 21 (D): CA 52.214 52.214 53.082 -0.868 RESID 21 (D): CB 41.907 41.907 43.922 -2.015 RESID 21 (D): H 9.322 9.322 9.115 0.207 RESID 22 (R): N 118.041 118.041 121.760 -3.719 RESID 22 (R): HA 3.359 3.359 3.095 0.264 RESID 22 (R): C 178.803 178.803 178.085 0.718 RESID 22 (R): CA 58.193 58.193 60.399 -2.206 RESID 22 (R): CB 28.264 28.264 29.863 -1.599 RESID 22 (R): H 8.564 8.564 8.842 -0.278 RESID 23 (E): N 122.771 122.771 118.426 4.345 RESID 23 (E): HA 4.108 4.108 4.034 0.074 RESID 23 (E): C 180.100 180.100 178.810 1.290 RESID 23 (E): CA 59.392 59.392 59.656 -0.264 RESID 23 (E): CB 28.950 28.950 29.090 -0.140 RESID 23 (E): H 8.309 8.309 8.751 -0.442 RESID 24 (E): N 122.272 122.272 119.932 2.340 RESID 24 (E): HA 4.179 4.179 4.095 0.084 RESID 24 (E): C 179.466 179.466 178.878 0.588 RESID 24 (E): CA 58.237 58.237 59.208 -0.971 RESID 24 (E): CB 30.455 30.455 29.406 1.049 RESID 24 (E): H 9.062 9.062 8.486 0.576 RESID 25 (F): N 118.985 118.985 121.294 -2.309 RESID 25 (F): HA 4.050 4.050 4.270 -0.220 RESID 25 (F): C 176.876 176.876 177.098 -0.222 RESID 25 (F): CA 60.766 60.766 60.840 -0.074 RESID 25 (F): CB 40.514 40.514 39.120 1.394 RESID 25 (F): H 8.931 8.931 8.562 0.369 RESID 26 (G): N 103.509 103.509 107.265 -3.756 RESID 26 (G): C 175.475 175.475 175.827 -0.352 RESID 26 (G): CA 47.163 47.163 47.435 -0.272 RESID 26 (G): H 7.891 7.891 8.301 -0.410 RESID 27 (D): N 119.470 119.470 122.637 -3.167 RESID 27 (D): HA 4.545 4.545 4.347 0.198 RESID 27 (D): C 177.555 177.555 178.552 -0.997 RESID 27 (D): CA 56.657 56.657 56.965 -0.308 RESID 27 (D): CB 40.521 40.521 40.371 0.150 RESID 27 (D): H 7.492 7.492 7.619 -0.127 RESID 28 (I): N 119.005 119.005 120.657 -1.652 RESID 28 (I): HA 3.222 3.222 3.046 0.176 RESID 28 (I): C 178.112 178.112 177.804 0.308 RESID 28 (I): CA 63.693 63.693 64.802 -1.109 RESID 28 (I): CB 36.967 36.967 37.494 -0.527 RESID 28 (I): H 7.290 7.290 7.593 -0.303 RESID 29 (I): N 118.036 118.036 119.628 -1.592 RESID 29 (I): HA 3.792 3.792 3.576 0.216 RESID 29 (I): C 178.396 178.396 178.447 -0.051 RESID 29 (I): CA 61.114 61.114 63.099 -1.985 RESID 29 (I): CB 36.103 36.103 36.258 -0.155 RESID 29 (I): H 7.217 7.217 7.842 -0.625 RESID 30 (R): N 120.280 120.280 119.060 1.220 RESID 30 (R): HA 4.165 4.165 4.012 0.153 RESID 30 (R): C 178.243 178.243 179.296 -1.053 RESID 30 (R): CA 58.528 58.528 59.261 -0.733 RESID 30 (R): CB 29.873 29.873 30.155 -0.282 RESID 30 (R): H 7.748 7.748 7.320 0.428 RESID 31 (L): N 119.077 119.077 119.125 -0.048 RESID 31 (L): HA 4.211 4.211 4.113 0.098 RESID 31 (L): C 178.573 178.573 178.770 -0.197 RESID 31 (L): CA 56.866 56.866 57.201 -0.335 RESID 31 (L): CB 41.900 41.900 41.999 -0.099 RESID 31 (L): H 7.614 7.614 8.106 -0.492 RESID 32 (T): N 108.038 108.038 108.231 -0.193 RESID 32 (T): HA 4.346 4.346 4.363 -0.017 RESID 32 (T): C 175.796 175.796 175.462 0.334 RESID 32 (T): CA 62.532 62.532 62.343 0.189 RESID 32 (T): CB 70.251 70.251 69.659 0.592 RESID 32 (T): H 7.652 7.652 7.774 -0.122 RESID 33 (G): N 109.261 109.261 110.280 -1.019 RESID 33 (G): C 174.020 174.020 174.630 -0.610 RESID 33 (G): CA 45.617 45.617 45.391 0.226 RESID 33 (G): H 7.812 7.812 7.319 0.493 RESID 34 (E): N 120.265 120.265 120.322 -0.057 RESID 34 (E): HA 4.264 4.264 4.456 -0.192 RESID 34 (E): C 176.124 176.124 176.295 -0.171 RESID 34 (E): CA 56.198 56.198 55.090 1.108 RESID 34 (E): CB 30.221 30.221 30.576 -0.355 RESID 34 (E): H 7.857 7.857 8.150 -0.293 RESID 35 (Q): N 122.159 122.159 122.890 -0.731 RESID 35 (Q): HA 4.319 4.319 4.486 -0.167 RESID 35 (Q): C 174.957 174.957 175.216 -0.259 RESID 35 (Q): CA 55.489 55.489 55.043 0.446 RESID 35 (Q): CB 27.772 27.772 27.817 -0.045 RESID 35 (Q): H 8.683 8.683 8.522 0.161 RESID 36 (L): N 124.703 124.703 124.808 -0.105 RESID 36 (L): HA 4.764 4.764 4.666 0.098 RESID 36 (L): C 177.647 177.647 177.252 0.395 RESID 36 (L): CA 53.868 53.868 53.505 0.363 RESID 36 (L): CB 44.448 44.448 44.845 -0.397 RESID 36 (L): H 7.790 7.790 7.933 -0.143 RESID 37 (T): N 114.475 114.475 112.900 1.575 RESID 37 (T): HA 4.485 4.485 4.503 -0.018 RESID 37 (T): C 175.339 175.339 175.188 0.151 RESID 37 (T): CA 60.591 60.591 60.568 0.023 RESID 37 (T): CB 71.227 71.227 70.886 0.341 RESID 37 (T): H 9.146 9.146 8.491 0.655 RESID 38 (D): N 120.839 120.839 120.438 0.401 RESID 38 (D): HA 4.255 4.255 4.357 -0.102 RESID 38 (D): C 177.870 177.870 178.500 -0.630 RESID 38 (D): CA 57.889 57.889 57.433 0.456 RESID 38 (D): CB 39.895 39.895 40.420 -0.526 RESID 38 (D): H 8.857 8.857 8.819 0.038 RESID 39 (E): N 118.596 118.596 119.323 -0.727 RESID 39 (E): HA 4.120 4.120 4.123 -0.003 RESID 39 (E): C 179.052 179.052 178.472 0.580 RESID 39 (E): CA 59.662 59.662 59.078 0.584 RESID 39 (E): CB 28.823 28.823 29.692 -0.869 RESID 39 (E): H 8.389 8.389 8.031 0.358 RESID 40 (D): N 121.412 121.412 120.919 0.493 RESID 40 (D): HA 4.460 4.460 4.509 -0.049 RESID 40 (D): C 179.307 179.307 179.012 0.295 RESID 40 (D): CA 57.164 57.164 57.255 -0.091 RESID 40 (D): CB 41.229 41.229 40.632 0.597 RESID 40 (D): H 7.768 7.768 7.921 -0.153 RESID 41 (V): N 121.053 121.053 120.054 0.999 RESID 41 (V): HA 3.605 3.605 3.772 -0.167 RESID 41 (V): C 177.685 177.685 177.914 -0.229 RESID 41 (V): CA 67.286 67.286 67.061 0.225 RESID 41 (V): CB 31.498 31.498 31.881 -0.383 RESID 41 (V): H 8.215 8.215 8.407 -0.192 RESID 42 (D): N 120.507 120.507 119.703 0.804 RESID 42 (D): HA 4.213 4.213 4.479 -0.266 RESID 42 (D): C 179.444 179.444 178.729 0.715 RESID 42 (D): CA 57.744 57.744 57.570 0.174 RESID 42 (D): CB 40.082 40.082 40.287 -0.205 RESID 42 (D): H 8.527 8.527 7.950 0.577 RESID 43 (E): N 121.091 121.091 121.115 -0.024 RESID 43 (E): HA 4.119 4.119 4.082 0.037 RESID 43 (E): C 178.328 178.328 178.964 -0.636 RESID 43 (E): CA 59.264 59.264 59.549 -0.285 RESID 43 (E): CB 29.277 29.277 29.704 -0.427 RESID 43 (E): H 7.758 7.758 8.076 -0.318 RESID 44 (I): N 120.248 120.248 119.900 0.348 RESID 44 (I): HA 3.957 3.957 3.757 0.200 RESID 44 (I): C 179.412 179.412 177.973 1.439 RESID 44 (I): CA 64.747 64.747 65.097 -0.349 RESID 44 (I): CB 38.919 38.919 38.110 0.809 RESID 44 (I): H 7.934 7.934 7.895 0.039 RESID 45 (F): N 124.028 124.028 121.352 2.676 RESID 45 (F): HA 3.126 3.126 3.625 -0.499 RESID 45 (F): C 176.732 176.732 177.728 -0.996 RESID 45 (F): CA 62.039 62.039 61.110 0.929 RESID 45 (F): CB 38.562 38.562 38.694 -0.132 RESID 45 (F): H 9.019 9.019 8.468 0.551 RESID 46 (G): N 104.229 104.229 105.883 -1.654 RESID 46 (G): C 176.365 176.365 175.445 0.920 RESID 46 (G): CA 47.055 47.055 46.664 0.391 RESID 46 (G): H 8.219 8.219 8.216 0.003 RESID 47 (D): N 119.686 119.686 119.943 -0.257 RESID 47 (D): HA 4.343 4.343 4.507 -0.164 RESID 47 (D): C 178.101 178.101 177.459 0.642 RESID 47 (D): CA 56.235 56.235 56.193 0.042 RESID 47 (D): CB 40.558 40.558 41.100 -0.542 RESID 47 (D): H 8.106 8.106 7.826 0.280 RESID 48 (S): N 113.923 113.923 111.572 2.351 RESID 48 (S): HA 4.281 4.281 4.191 0.090 RESID 48 (S): C 173.432 173.432 174.839 -1.407 RESID 48 (S): CA 59.878 59.878 59.643 0.235 RESID 48 (S): CB 63.709 63.709 63.520 0.189 RESID 48 (S): H 7.567 7.567 7.838 -0.271 RESID 49 (D): N 121.595 121.595 123.949 -2.354 RESID 49 (D): HA 4.424 4.424 4.729 -0.305 RESID 49 (D): C 177.055 177.055 177.177 -0.122 RESID 49 (D): CA 51.836 51.836 53.118 -1.282 RESID 49 (D): CB 38.427 38.427 39.350 -0.923 RESID 49 (D): H 7.323 7.323 7.392 -0.069 RESID 50 (T): N 119.204 119.204 120.138 -0.934 RESID 50 (T): HA 3.863 3.863 4.057 -0.194 RESID 50 (T): C 176.041 176.041 175.550 0.491 RESID 50 (T): CA 65.351 65.351 65.280 0.071 RESID 50 (T): CB 68.597 68.597 69.027 -0.430 RESID 50 (T): H 7.841 7.841 8.186 -0.345 RESID 51 (D): N 117.233 117.233 119.013 -1.780 RESID 51 (D): HA 4.607 4.607 4.667 -0.060 RESID 51 (D): C 175.994 175.994 175.129 0.865 RESID 51 (D): CA 52.795 52.795 54.571 -1.776 RESID 51 (D): CB 39.098 39.098 40.803 -1.705 RESID 51 (D): H 7.972 7.972 8.330 -0.358 RESID 52 (K): N 113.938 113.938 115.884 -1.946 RESID 52 (K): HA 3.961 3.961 4.102 -0.141 RESID 52 (K): C 176.126 176.126 175.740 0.386 RESID 52 (K): CA 56.238 56.238 57.184 -0.946 RESID 52 (K): CB 28.711 28.711 29.943 -1.232 RESID 52 (K): H 7.729 7.729 7.795 -0.066 RESID 53 (N): N 117.127 117.127 117.193 -0.066 RESID 53 (N): HA 4.764 4.764 4.736 0.028 RESID 53 (N): C 177.056 177.056 176.328 0.728 RESID 53 (N): CA 51.626 51.626 52.262 -0.636 RESID 53 (N): CB 37.742 37.742 38.956 -1.214 RESID 53 (N): H 8.193 8.193 8.436 -0.243 RESID 54 (G): N 113.327 113.327 109.323 4.004 RESID 54 (G): C 172.983 172.983 173.616 -0.633 RESID 54 (G): CA 45.671 45.671 45.518 0.153 RESID 54 (G): H 10.782 10.782 9.044 1.738 RESID 55 (R): N 115.634 115.634 117.647 -2.013 RESID 55 (R): HA 4.826 4.826 5.052 -0.226 RESID 55 (R): C 173.745 173.745 173.901 -0.156 RESID 55 (R): CA 54.044 54.044 53.431 0.613 RESID 55 (R): CB 33.457 33.457 33.811 -0.354 RESID 55 (R): H 7.501 7.501 8.207 -0.706 RESID 56 (I): N 127.446 127.446 121.030 6.416 RESID 56 (I): HA 5.127 5.127 4.717 0.410 RESID 56 (I): C 175.886 175.886 175.382 0.504 RESID 56 (I): CA 58.892 58.892 60.344 -1.452 RESID 56 (I): CB 36.907 36.907 39.469 -2.562 RESID 56 (I): H 9.592 9.592 8.521 1.071 RESID 57 (D): N 129.499 129.499 127.970 1.529 RESID 57 (D): HA 5.185 5.185 4.933 0.252 RESID 57 (D): C 175.630 175.630 177.021 -1.391 RESID 57 (D): CA 52.329 52.329 53.253 -0.924 RESID 57 (D): CB 42.175 42.175 43.151 -0.976 RESID 57 (D): H 9.267 9.267 8.957 0.309 RESID 58 (F): N 118.391 118.391 121.731 -3.340 RESID 58 (F): HA 3.761 3.761 3.806 -0.045 RESID 58 (F): C 176.306 176.306 176.504 -0.198 RESID 58 (F): CA 61.806 61.806 62.043 -0.237 RESID 58 (F): CB 38.539 38.539 38.956 -0.417 RESID 58 (F): H 8.799 8.799 9.091 -0.292 RESID 59 (D): N 118.077 118.077 116.766 1.311 RESID 59 (D): HA 4.167 4.167 4.267 -0.100 RESID 59 (D): C 179.808 179.808 178.840 0.968 RESID 59 (D): CA 57.781 57.781 57.803 -0.022 RESID 59 (D): CB 41.399 41.399 39.797 1.602 RESID 59 (D): H 7.930 7.930 8.737 -0.807 RESID 60 (E): N 117.047 117.047 119.617 -2.570 RESID 60 (E): HA 3.967 3.967 4.021 -0.054 RESID 60 (E): C 180.287 180.287 178.311 1.976 RESID 60 (E): CA 58.326 58.326 59.112 -0.786 RESID 60 (E): CB 29.925 29.925 29.442 0.483 RESID 60 (E): H 7.331 7.331 8.308 -0.977 RESID 61 (F): N 124.075 124.075 121.567 2.508 RESID 61 (F): HA 4.155 4.155 4.224 -0.069 RESID 61 (F): C 176.012 176.012 176.750 -0.738 RESID 61 (F): CA 61.100 61.100 61.662 -0.562 RESID 61 (F): CB 39.493 39.493 39.314 0.179 RESID 61 (F): H 9.079 9.079 8.371 0.708 RESID 62 (L): N 119.964 119.964 118.257 1.707 RESID 62 (L): HA 3.501 3.501 3.726 -0.225 RESID 62 (L): C 179.855 179.855 179.101 0.754 RESID 62 (L): CA 58.109 58.109 57.853 0.256 RESID 62 (L): CB 40.495 40.495 41.404 -0.909 RESID 62 (L): H 8.416 8.416 8.000 0.416 RESID 63 (K): N 121.221 121.221 116.708 4.513 RESID 63 (K): HA 4.060 4.060 4.227 -0.167 RESID 63 (K): C 178.875 178.875 178.456 0.419 RESID 63 (K): CA 58.288 58.288 58.461 -0.173 RESID 63 (K): CB 31.683 31.683 32.388 -0.705 RESID 63 (K): H 8.804 8.804 7.258 1.546 RESID 64 (M): N 119.896 119.896 120.073 -0.177 RESID 64 (M): HA 4.108 4.108 4.137 -0.029 RESID 64 (M): C 178.427 178.427 177.885 0.542 RESID 64 (M): CA 58.374 58.374 57.845 0.529 RESID 64 (M): CB 32.200 32.200 32.575 -0.375 RESID 64 (M): H 7.895 7.895 7.906 -0.011 RESID 65 (M): N 116.299 116.299 116.374 -0.075 RESID 65 (M): HA 4.337 4.337 4.198 0.139 RESID 65 (M): C 178.184 178.184 178.890 -0.706 RESID 65 (M): CA 55.118 55.118 56.927 -1.809 RESID 65 (M): CB 30.790 30.790 30.496 0.294 RESID 65 (M): H 7.859 7.859 8.174 -0.315 RESID 66 (E): N 119.624 119.624 118.445 1.179 RESID 66 (E): HA 4.091 4.091 4.074 0.017 RESID 66 (E): C 177.017 177.017 177.299 -0.282 RESID 66 (E): CA 58.092 58.092 58.577 -0.485 RESID 66 (E): CB 29.619 29.619 29.363 0.256 RESID 66 (E): H 7.568 7.568 7.920 -0.352 RESID 67 (N): N 116.153 116.153 115.335 0.818 RESID 67 (N): HA 4.776 4.776 4.816 -0.040 RESID 67 (N): C 175.231 175.231 174.545 0.686 RESID 67 (N): CA 53.440 53.440 53.264 0.176 RESID 67 (N): CB 39.284 39.284 39.722 -0.438 RESID 67 (N): H 7.819 7.819 7.829 -0.010 RESID 68 (V): N 119.217 119.217 121.167 -1.950 RESID 68 (V): HA 4.147 4.147 4.136 0.011 RESID 68 (V): C 175.101 175.101 174.787 0.314 RESID 68 (V): CA 62.576 62.576 61.693 0.883 RESID 68 (V): CB 32.250 32.250 32.612 -0.362 RESID 68 (V): H 7.641 7.641 7.442 0.199 N HA C CA CB H RESID 3 (E): 1.928 0.031 0.006 -0.158 0.005 -0.259 RESID 4 (E): 1.063 -0.015 0.708 0.338 -0.173 0.474 RESID 5 (L): 0.367 0.168 0.350 0.271 -0.062 0.250 RESID 6 (S): 0.020 -0.151 -0.104 -0.361 -0.609 -0.055 RESID 7 (E): 0.438 0.048 -0.669 -0.284 -0.604 0.039 RESID 8 (C): -0.751 0.354 -0.830 -1.157 -0.183 0.047 RESID 9 (F): -1.494 -0.093 -1.110 0.155 0.602 -0.219 RESID 10 (R): -2.730 0.076 0.417 -0.270 -0.209 -0.010 RESID 11 (I): -0.046 -0.139 0.517 -0.681 -0.903 0.078 RESID 12 (F): 1.187 0.193 0.286 2.240 0.470 -0.023 RESID 13 (D): 0.111 0.076 0.393 -0.973 -1.424 -0.052 RESID 14 (K): 2.300 -0.159 0.856 1.366 0.431 -0.380 RESID 15 (D): -2.689 -0.046 0.703 -2.012 -2.251 0.193 RESID 16 (G): 1.498 ----- 0.077 1.857 ----- -0.625 RESID 17 (N): -0.479 0.067 -0.355 -1.090 -1.184 -0.237 RESID 18 (G): 5.154 ----- -0.806 -0.243 ----- 1.788 RESID 19 (F): 0.912 -0.029 0.452 -0.652 2.463 0.373 RESID 20 (I): 4.795 0.168 -0.101 -0.535 -0.104 0.886 RESID 21 (D): 1.639 -0.060 -1.608 -0.868 -2.015 0.207 RESID 22 (R): -3.719 0.264 0.718 -2.206 -1.599 -0.278 RESID 23 (E): 4.345 0.074 1.290 -0.264 -0.140 -0.442 RESID 24 (E): 2.340 0.084 0.588 -0.971 1.049 0.576 RESID 25 (F): -2.309 -0.220 -0.222 -0.074 1.394 0.369 RESID 26 (G): -3.756 ----- -0.352 -0.272 ----- -0.410 RESID 27 (D): -3.167 0.198 -0.997 -0.308 0.150 -0.127 RESID 28 (I): -1.652 0.176 0.308 -1.109 -0.527 -0.303 RESID 29 (I): -1.592 0.216 -0.051 -1.985 -0.155 -0.625 RESID 30 (R): 1.220 0.153 -1.053 -0.733 -0.282 0.428 RESID 31 (L): -0.048 0.098 -0.197 -0.335 -0.099 -0.492 RESID 32 (T): -0.193 -0.017 0.334 0.189 0.592 -0.122 RESID 33 (G): -1.019 ----- -0.610 0.226 ----- 0.493 RESID 34 (E): -0.057 -0.192 -0.171 1.108 -0.355 -0.293 RESID 35 (Q): -0.731 -0.167 -0.259 0.446 -0.045 0.161 RESID 36 (L): -0.105 0.098 0.395 0.363 -0.397 -0.143 RESID 37 (T): 1.575 -0.018 0.151 0.023 0.341 0.655 RESID 38 (D): 0.401 -0.102 -0.630 0.456 -0.526 0.038 RESID 39 (E): -0.727 -0.003 0.580 0.584 -0.869 0.358 RESID 40 (D): 0.493 -0.049 0.295 -0.091 0.597 -0.153 RESID 41 (V): 0.999 -0.167 -0.229 0.225 -0.383 -0.192 RESID 42 (D): 0.804 -0.266 0.715 0.174 -0.205 0.577 RESID 43 (E): -0.024 0.037 -0.636 -0.285 -0.427 -0.318 RESID 44 (I): 0.348 0.200 1.439 -0.349 0.809 0.039 RESID 45 (F): 2.676 -0.499 -0.996 0.929 -0.132 0.551 RESID 46 (G): -1.654 ----- 0.920 0.391 ----- 0.003 RESID 47 (D): -0.257 -0.164 0.642 0.042 -0.542 0.280 RESID 48 (S): 2.351 0.090 -1.407 0.235 0.189 -0.271 RESID 49 (D): -2.354 -0.305 -0.122 -1.282 -0.923 -0.069 RESID 50 (T): -0.934 -0.194 0.491 0.071 -0.430 -0.345 RESID 51 (D): -1.780 -0.060 0.865 -1.776 -1.705 -0.358 RESID 52 (K): -1.946 -0.141 0.386 -0.946 -1.232 -0.066 RESID 53 (N): -0.066 0.028 0.728 -0.636 -1.214 -0.243 RESID 54 (G): 4.004 ----- -0.633 0.153 ----- 1.738 RESID 55 (R): -2.013 -0.226 -0.156 0.613 -0.354 -0.706 RESID 56 (I): 6.416 0.410 0.504 -1.452 -2.562 1.071 RESID 57 (D): 1.529 0.252 -1.391 -0.924 -0.976 0.309 RESID 58 (F): -3.340 -0.045 -0.198 -0.237 -0.417 -0.292 RESID 59 (D): 1.311 -0.100 0.968 -0.022 1.602 -0.807 RESID 60 (E): -2.570 -0.054 1.976 -0.786 0.483 -0.977 RESID 61 (F): 2.508 -0.069 -0.738 -0.562 0.179 0.708 RESID 62 (L): 1.707 -0.225 0.754 0.256 -0.909 0.416 RESID 63 (K): 4.513 -0.167 0.419 -0.173 -0.705 1.546 RESID 64 (M): -0.177 -0.029 0.542 0.529 -0.375 -0.011 RESID 65 (M): -0.075 0.139 -0.706 -1.809 0.294 -0.315 RESID 66 (E): 1.179 0.017 -0.282 -0.485 0.256 -0.352 RESID 67 (N): 0.818 -0.040 0.686 0.176 -0.438 -0.010 RESID 68 (V): -1.950 0.011 0.314 0.883 -0.362 0.199 DATA CS_STAT_INFO N RMS: 2.164 ppm Count: 67 Average Difference: -0.240 +/- 2.167 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 73 Average Difference: -0.043 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 0.715 ppm Count: 67 Average Difference: -0.066 +/- 0.717 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 67 Average Difference: 0.215 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.908 ppm Count: 61 Average Difference: 0.286 +/- 0.869 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 67 Average Difference: -0.065 +/- 0.533 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 127.458 -5.154 RESID 2 (E): HA 4.059 4.059 4.043 0.016 RESID 2 (E): C 178.560 178.560 177.994 0.566 RESID 2 (E): CA 59.898 59.898 58.883 1.015 RESID 2 (E): CB 29.215 29.215 29.752 -0.537 RESID 2 (E): H 8.881 8.881 9.073 -0.192 RESID 3 (E): N 120.033 120.033 119.668 0.365 RESID 3 (E): HA 4.155 4.155 4.163 -0.008 RESID 3 (E): C 179.048 179.048 179.091 -0.043 RESID 3 (E): CA 59.270 59.270 59.187 0.083 RESID 3 (E): CB 29.343 29.343 29.551 -0.208 RESID 3 (E): H 8.528 8.528 8.166 0.362 RESID 4 (E): N 120.958 120.958 120.139 0.819 RESID 4 (E): HA 4.176 4.176 4.165 0.011 RESID 4 (E): C 179.840 179.840 179.030 0.810 RESID 4 (E): CA 58.953 58.953 58.895 0.058 RESID 4 (E): CB 29.586 29.586 29.770 -0.184 RESID 4 (E): H 8.101 8.101 7.902 0.199 RESID 5 (L): N 120.900 120.900 120.044 0.856 RESID 5 (L): HA 4.395 4.395 4.381 0.014 RESID 5 (L): C 179.432 179.432 179.008 0.424 RESID 5 (L): CA 57.940 57.940 56.990 0.950 RESID 5 (L): CB 41.647 41.647 41.333 0.314 RESID 5 (L): H 8.570 8.570 8.263 0.307 RESID 6 (S): N 116.354 116.354 115.924 0.430 RESID 6 (S): HA 4.261 4.261 4.019 0.242 RESID 6 (S): C 176.745 176.745 176.605 0.140 RESID 6 (S): CA 61.992 61.992 61.979 0.013 RESID 6 (S): CB 62.341 62.341 62.819 -0.478 RESID 6 (S): H 8.604 8.604 8.456 0.148 RESID 7 (E): N 122.072 122.072 121.951 0.121 RESID 7 (E): HA 4.190 4.190 4.000 0.190 RESID 7 (E): C 178.189 178.189 178.924 -0.735 RESID 7 (E): CA 58.831 58.831 59.266 -0.435 RESID 7 (E): CB 28.965 28.965 29.550 -0.586 RESID 7 (E): H 7.720 7.720 7.612 0.108 RESID 8 (C): N 117.904 117.904 118.048 -0.144 RESID 8 (C): HA 4.053 4.053 3.546 0.507 RESID 8 (C): C 175.681 175.681 176.582 -0.901 RESID 8 (C): CA 62.437 62.437 63.521 -1.084 RESID 8 (C): CB 26.416 26.416 26.528 -0.112 RESID 8 (C): H 8.019 8.019 8.205 -0.186 RESID 9 (F): N 119.590 119.590 121.642 -2.052 RESID 9 (F): HA 3.351 3.351 3.013 0.338 RESID 9 (F): C 175.681 175.681 176.712 -1.031 RESID 9 (F): CA 62.181 62.181 61.236 0.945 RESID 9 (F): CB 39.277 39.277 38.090 1.187 RESID 9 (F): H 8.427 8.427 8.274 0.153 RESID 10 (R): N 114.910 114.910 117.000 -2.090 RESID 10 (R): HA 3.953 3.953 3.681 0.272 RESID 10 (R): C 178.486 178.486 178.030 0.456 RESID 10 (R): CA 58.967 58.967 59.001 -0.034 RESID 10 (R): CB 29.948 29.948 30.212 -0.264 RESID 10 (R): H 7.558 7.558 7.461 0.097 RESID 11 (I): N 118.349 118.349 118.382 -0.033 RESID 11 (I): HA 3.582 3.582 3.747 -0.165 RESID 11 (I): C 178.112 178.112 177.371 0.741 RESID 11 (I): CA 63.622 63.622 64.255 -0.633 RESID 11 (I): CB 37.340 37.340 38.397 -1.057 RESID 11 (I): H 7.592 7.592 7.634 -0.042 RESID 12 (F): N 116.960 116.960 115.422 1.538 RESID 12 (F): HA 4.477 4.477 4.322 0.155 RESID 12 (F): C 176.714 176.714 176.484 0.230 RESID 12 (F): CA 58.669 58.669 56.149 2.520 RESID 12 (F): CB 39.165 39.165 38.625 0.540 RESID 12 (F): H 7.554 7.554 7.821 -0.267 RESID 13 (D): N 119.667 119.667 120.268 -0.601 RESID 13 (D): HA 4.474 4.474 4.512 -0.038 RESID 13 (D): C 176.772 176.772 176.335 0.437 RESID 13 (D): CA 52.106 52.106 53.063 -0.957 RESID 13 (D): CB 37.794 37.794 39.171 -1.377 RESID 13 (D): H 7.725 7.725 7.612 0.113 RESID 14 (K): N 125.111 125.111 124.409 0.702 RESID 14 (K): HA 3.933 3.933 3.961 -0.028 RESID 14 (K): C 178.180 178.180 177.860 0.320 RESID 14 (K): CA 59.277 59.277 58.472 0.805 RESID 14 (K): CB 32.988 32.988 32.520 0.468 RESID 14 (K): H 7.577 7.577 8.089 -0.512 RESID 15 (D): N 114.010 114.010 117.397 -3.387 RESID 15 (D): HA 4.588 4.588 4.445 0.143 RESID 15 (D): C 177.680 177.680 177.127 0.553 RESID 15 (D): CA 52.565 52.565 55.493 -2.929 RESID 15 (D): CB 39.322 39.322 41.149 -1.827 RESID 15 (D): H 8.032 8.032 8.474 -0.442 RESID 16 (G): N 109.187 109.187 106.262 2.925 RESID 16 (G): C 175.043 175.043 174.779 0.264 RESID 16 (G): CA 47.001 47.001 45.263 1.738 RESID 16 (G): H 7.713 7.713 8.227 -0.514 RESID 17 (N): N 118.569 118.569 118.599 -0.030 RESID 17 (N): HA 4.600 4.600 4.598 0.002 RESID 17 (N): C 176.026 176.026 175.863 0.163 RESID 17 (N): CA 52.265 52.265 52.488 -0.223 RESID 17 (N): CB 37.340 37.340 38.600 -1.260 RESID 17 (N): H 8.118 8.118 7.935 0.183 RESID 18 (G): N 112.477 112.477 108.480 3.997 RESID 18 (G): C 172.479 172.479 173.217 -0.738 RESID 18 (G): CA 45.110 45.110 45.337 -0.227 RESID 18 (G): H 10.596 10.596 8.620 1.976 RESID 19 (F): N 113.792 113.792 112.628 1.164 RESID 19 (F): HA 5.291 5.291 5.164 0.127 RESID 19 (F): C 173.646 173.646 172.977 0.669 RESID 19 (F): CA 55.516 55.516 56.158 -0.642 RESID 19 (F): CB 43.196 43.196 40.666 2.530 RESID 19 (F): H 7.500 7.500 7.061 0.439 RESID 20 (I): N 126.629 126.629 122.463 4.166 RESID 20 (I): HA 5.051 5.051 5.067 -0.016 RESID 20 (I): C 175.764 175.764 176.052 -0.288 RESID 20 (I): CA 58.933 58.933 59.358 -0.425 RESID 20 (I): CB 37.846 37.846 38.707 -0.861 RESID 20 (I): H 9.988 9.988 9.037 0.951 RESID 21 (D): N 129.797 129.797 127.695 2.102 RESID 21 (D): HA 5.124 5.124 5.430 -0.306 RESID 21 (D): C 175.686 175.686 177.120 -1.434 RESID 21 (D): CA 52.214 52.214 52.344 -0.130 RESID 21 (D): CB 41.907 41.907 42.584 -0.677 RESID 21 (D): H 9.322 9.322 9.352 -0.030 RESID 22 (R): N 118.041 118.041 121.073 -3.032 RESID 22 (R): HA 3.359 3.359 3.548 -0.189 RESID 22 (R): C 178.803 178.803 178.054 0.749 RESID 22 (R): CA 58.193 58.193 60.340 -2.147 RESID 22 (R): CB 28.264 28.264 29.948 -1.685 RESID 22 (R): H 8.564 8.564 8.923 -0.359 RESID 23 (E): N 122.771 122.771 118.381 4.390 RESID 23 (E): HA 4.108 4.108 4.028 0.080 RESID 23 (E): C 180.100 180.100 178.758 1.342 RESID 23 (E): CA 59.392 59.392 59.252 0.140 RESID 23 (E): CB 28.950 28.950 29.020 -0.070 RESID 23 (E): H 8.309 8.309 8.476 -0.167 RESID 24 (E): N 122.272 122.272 119.013 3.259 RESID 24 (E): HA 4.179 4.179 4.172 0.007 RESID 24 (E): C 179.466 179.466 178.714 0.752 RESID 24 (E): CA 58.237 58.237 58.707 -0.470 RESID 24 (E): CB 30.455 30.455 30.015 0.440 RESID 24 (E): H 9.062 9.062 8.844 0.218 RESID 25 (F): N 118.985 118.985 121.733 -2.748 RESID 25 (F): HA 4.050 4.050 4.386 -0.336 RESID 25 (F): C 176.876 176.876 177.240 -0.364 RESID 25 (F): CA 60.766 60.766 60.011 0.755 RESID 25 (F): CB 40.514 40.514 39.092 1.422 RESID 25 (F): H 8.931 8.931 8.417 0.514 RESID 26 (G): N 103.509 103.509 105.657 -2.148 RESID 26 (G): C 175.475 175.475 175.254 0.221 RESID 26 (G): CA 47.163 47.163 46.964 0.199 RESID 26 (G): H 7.891 7.891 8.448 -0.557 RESID 27 (D): N 119.470 119.470 121.689 -2.219 RESID 27 (D): HA 4.545 4.545 4.588 -0.043 RESID 27 (D): C 177.555 177.555 178.205 -0.650 RESID 27 (D): CA 56.657 56.657 56.161 0.496 RESID 27 (D): CB 40.521 40.521 41.238 -0.717 RESID 27 (D): H 7.492 7.492 7.623 -0.131 RESID 28 (I): N 119.005 119.005 120.957 -1.952 RESID 28 (I): HA 3.222 3.222 3.158 0.064 RESID 28 (I): C 178.112 178.112 177.762 0.350 RESID 28 (I): CA 63.693 63.693 65.002 -1.309 RESID 28 (I): CB 36.967 36.967 37.870 -0.902 RESID 28 (I): H 7.290 7.290 7.760 -0.470 RESID 29 (I): N 118.036 118.036 115.366 2.670 RESID 29 (I): HA 3.792 3.792 3.795 -0.003 RESID 29 (I): C 178.396 178.396 176.979 1.417 RESID 29 (I): CA 61.114 61.114 64.080 -2.966 RESID 29 (I): CB 36.103 36.103 37.180 -1.077 RESID 29 (I): H 7.217 7.217 7.687 -0.470 RESID 30 (R): N 120.280 120.280 119.074 1.206 RESID 30 (R): HA 4.165 4.165 4.260 -0.095 RESID 30 (R): C 178.243 178.243 178.504 -0.261 RESID 30 (R): CA 58.528 58.528 57.923 0.605 RESID 30 (R): CB 29.873 29.873 30.709 -0.836 RESID 30 (R): H 7.748 7.748 7.474 0.274 RESID 31 (L): N 119.077 119.077 119.871 -0.794 RESID 31 (L): HA 4.211 4.211 4.108 0.103 RESID 31 (L): C 178.573 178.573 178.609 -0.036 RESID 31 (L): CA 56.866 56.866 57.245 -0.379 RESID 31 (L): CB 41.900 41.900 41.990 -0.090 RESID 31 (L): H 7.614 7.614 8.167 -0.553 RESID 32 (T): N 108.038 108.038 108.733 -0.695 RESID 32 (T): HA 4.346 4.346 4.425 -0.079 RESID 32 (T): C 175.796 175.796 175.570 0.226 RESID 32 (T): CA 62.532 62.532 62.382 0.150 RESID 32 (T): CB 70.251 70.251 70.091 0.160 RESID 32 (T): H 7.652 7.652 7.863 -0.211 RESID 33 (G): N 109.261 109.261 110.714 -1.453 RESID 33 (G): C 174.020 174.020 174.408 -0.388 RESID 33 (G): CA 45.617 45.617 45.340 0.277 RESID 33 (G): H 7.812 7.812 7.598 0.214 RESID 34 (E): N 120.265 120.265 119.937 0.328 RESID 34 (E): HA 4.264 4.264 4.546 -0.282 RESID 34 (E): C 176.124 176.124 176.535 -0.411 RESID 34 (E): CA 56.198 56.198 54.644 1.554 RESID 34 (E): CB 30.221 30.221 31.032 -0.811 RESID 34 (E): H 7.857 7.857 8.056 -0.199 RESID 35 (Q): N 122.159 122.159 123.082 -0.923 RESID 35 (Q): HA 4.319 4.319 4.379 -0.060 RESID 35 (Q): C 174.957 174.957 175.338 -0.381 RESID 35 (Q): CA 55.489 55.489 55.072 0.417 RESID 35 (Q): CB 27.772 27.772 27.017 0.755 RESID 35 (Q): H 8.683 8.683 8.590 0.093 RESID 36 (L): N 124.703 124.703 124.354 0.349 RESID 36 (L): HA 4.764 4.764 4.747 0.017 RESID 36 (L): C 177.647 177.647 177.353 0.294 RESID 36 (L): CA 53.868 53.868 53.706 0.162 RESID 36 (L): CB 44.448 44.448 43.841 0.607 RESID 36 (L): H 7.790 7.790 7.794 -0.004 RESID 37 (T): N 114.475 114.475 113.690 0.785 RESID 37 (T): HA 4.485 4.485 4.504 -0.019 RESID 37 (T): C 175.339 175.339 175.157 0.182 RESID 37 (T): CA 60.591 60.591 60.457 0.134 RESID 37 (T): CB 71.227 71.227 70.965 0.262 RESID 37 (T): H 9.146 9.146 9.076 0.070 RESID 38 (D): N 120.839 120.839 120.412 0.427 RESID 38 (D): HA 4.255 4.255 4.338 -0.083 RESID 38 (D): C 177.870 177.870 178.501 -0.631 RESID 38 (D): CA 57.889 57.889 57.426 0.463 RESID 38 (D): CB 39.895 39.895 40.359 -0.464 RESID 38 (D): H 8.857 8.857 8.808 0.049 RESID 39 (E): N 118.596 118.596 119.378 -0.782 RESID 39 (E): HA 4.120 4.120 4.102 0.018 RESID 39 (E): C 179.052 179.052 178.408 0.644 RESID 39 (E): CA 59.662 59.662 59.131 0.531 RESID 39 (E): CB 28.823 28.823 29.609 -0.786 RESID 39 (E): H 8.389 8.389 8.136 0.253 RESID 40 (D): N 121.412 121.412 120.810 0.602 RESID 40 (D): HA 4.460 4.460 4.484 -0.024 RESID 40 (D): C 179.307 179.307 178.986 0.321 RESID 40 (D): CA 57.164 57.164 57.312 -0.148 RESID 40 (D): CB 41.229 41.229 40.507 0.722 RESID 40 (D): H 7.768 7.768 7.874 -0.106 RESID 41 (V): N 121.053 121.053 120.571 0.482 RESID 41 (V): HA 3.605 3.605 3.810 -0.205 RESID 41 (V): C 177.685 177.685 178.115 -0.430 RESID 41 (V): CA 67.286 67.286 66.934 0.352 RESID 41 (V): CB 31.498 31.498 31.812 -0.314 RESID 41 (V): H 8.215 8.215 8.361 -0.146 RESID 42 (D): N 120.507 120.507 119.435 1.072 RESID 42 (D): HA 4.213 4.213 4.539 -0.326 RESID 42 (D): C 179.444 179.444 178.882 0.562 RESID 42 (D): CA 57.744 57.744 57.540 0.204 RESID 42 (D): CB 40.082 40.082 40.340 -0.258 RESID 42 (D): H 8.527 8.527 7.862 0.665 RESID 43 (E): N 121.091 121.091 121.333 -0.242 RESID 43 (E): HA 4.119 4.119 4.111 0.008 RESID 43 (E): C 178.328 178.328 178.984 -0.656 RESID 43 (E): CA 59.264 59.264 59.537 -0.273 RESID 43 (E): CB 29.277 29.277 29.796 -0.519 RESID 43 (E): H 7.758 7.758 8.229 -0.471 RESID 44 (I): N 120.248 120.248 120.121 0.127 RESID 44 (I): HA 3.957 3.957 3.752 0.205 RESID 44 (I): C 179.412 179.412 178.007 1.405 RESID 44 (I): CA 64.747 64.747 65.386 -0.639 RESID 44 (I): CB 38.919 38.919 38.175 0.744 RESID 44 (I): H 7.934 7.934 8.390 -0.456 RESID 45 (F): N 124.028 124.028 120.475 3.553 RESID 45 (F): HA 3.126 3.126 3.807 -0.681 RESID 45 (F): C 176.732 176.732 177.557 -0.825 RESID 45 (F): CA 62.039 62.039 62.002 0.038 RESID 45 (F): CB 38.562 38.562 38.887 -0.325 RESID 45 (F): H 9.019 9.019 8.741 0.278 RESID 46 (G): N 104.229 104.229 106.228 -1.999 RESID 46 (G): C 176.365 176.365 176.052 0.313 RESID 46 (G): CA 47.055 47.055 47.183 -0.128 RESID 46 (G): H 8.219 8.219 8.492 -0.273 RESID 47 (D): N 119.686 119.686 122.890 -3.204 RESID 47 (D): HA 4.343 4.343 4.439 -0.096 RESID 47 (D): C 178.101 178.101 178.858 -0.757 RESID 47 (D): CA 56.235 56.235 56.911 -0.676 RESID 47 (D): CB 40.558 40.558 40.264 0.294 RESID 47 (D): H 8.106 8.106 8.246 -0.140 RESID 48 (S): N 113.923 113.923 114.966 -1.043 RESID 48 (S): HA 4.281 4.281 4.187 0.094 RESID 48 (S): C 173.432 173.432 174.676 -1.244 RESID 48 (S): CA 59.878 59.878 61.225 -1.347 RESID 48 (S): CB 63.709 63.709 63.263 0.446 RESID 48 (S): H 7.567 7.567 8.317 -0.750 RESID 49 (D): N 121.595 121.595 121.389 0.206 RESID 49 (D): HA 4.424 4.424 4.650 -0.226 RESID 49 (D): C 177.055 177.055 177.483 -0.428 RESID 49 (D): CA 51.836 51.836 52.995 -1.159 RESID 49 (D): CB 38.427 38.427 39.247 -0.820 RESID 49 (D): H 7.323 7.323 7.662 -0.339 RESID 50 (T): N 119.204 119.204 116.478 2.726 RESID 50 (T): HA 3.863 3.863 4.165 -0.302 RESID 50 (T): C 176.041 176.041 175.790 0.251 RESID 50 (T): CA 65.351 65.351 64.259 1.092 RESID 50 (T): CB 68.597 68.597 69.083 -0.486 RESID 50 (T): H 7.841 7.841 8.313 -0.472 RESID 51 (D): N 117.233 117.233 120.484 -3.251 RESID 51 (D): HA 4.607 4.607 4.658 -0.051 RESID 51 (D): C 175.994 175.994 175.210 0.784 RESID 51 (D): CA 52.795 52.795 54.682 -1.887 RESID 51 (D): CB 39.098 39.098 40.818 -1.720 RESID 51 (D): H 7.972 7.972 8.318 -0.346 RESID 52 (K): N 113.938 113.938 115.380 -1.442 RESID 52 (K): HA 3.961 3.961 4.124 -0.163 RESID 52 (K): C 176.126 176.126 175.640 0.486 RESID 52 (K): CA 56.238 56.238 57.019 -0.781 RESID 52 (K): CB 28.711 28.711 29.387 -0.676 RESID 52 (K): H 7.729 7.729 7.747 -0.018 RESID 53 (N): N 117.127 117.127 117.131 -0.004 RESID 53 (N): HA 4.764 4.764 4.793 -0.029 RESID 53 (N): C 177.056 177.056 176.363 0.693 RESID 53 (N): CA 51.626 51.626 52.959 -1.333 RESID 53 (N): CB 37.742 37.742 39.321 -1.579 RESID 53 (N): H 8.193 8.193 8.405 -0.212 RESID 54 (G): N 113.327 113.327 109.262 4.065 RESID 54 (G): C 172.983 172.983 173.467 -0.484 RESID 54 (G): CA 45.671 45.671 45.549 0.122 RESID 54 (G): H 10.782 10.782 9.126 1.656 RESID 55 (R): N 115.634 115.634 118.177 -2.543 RESID 55 (R): HA 4.826 4.826 4.936 -0.110 RESID 55 (R): C 173.745 173.745 174.778 -1.033 RESID 55 (R): CA 54.044 54.044 53.921 0.123 RESID 55 (R): CB 33.457 33.457 33.320 0.137 RESID 55 (R): H 7.501 7.501 7.451 0.050 RESID 56 (I): N 127.446 127.446 123.339 4.107 RESID 56 (I): HA 5.127 5.127 4.789 0.338 RESID 56 (I): C 175.886 175.886 175.632 0.254 RESID 56 (I): CA 58.892 58.892 58.509 0.383 RESID 56 (I): CB 36.907 36.907 37.949 -1.042 RESID 56 (I): H 9.592 9.592 9.132 0.460 RESID 57 (D): N 129.499 129.499 128.313 1.186 RESID 57 (D): HA 5.185 5.185 4.951 0.234 RESID 57 (D): C 175.630 175.630 177.064 -1.434 RESID 57 (D): CA 52.329 52.329 53.275 -0.946 RESID 57 (D): CB 42.175 42.175 43.151 -0.976 RESID 57 (D): H 9.267 9.267 8.976 0.291 RESID 58 (F): N 118.391 118.391 121.298 -2.907 RESID 58 (F): HA 3.761 3.761 3.640 0.121 RESID 58 (F): C 176.306 176.306 176.478 -0.172 RESID 58 (F): CA 61.806 61.806 59.905 1.901 RESID 58 (F): CB 38.539 38.539 38.446 0.094 RESID 58 (F): H 8.799 8.799 8.933 -0.134 RESID 59 (D): N 118.077 118.077 116.352 1.725 RESID 59 (D): HA 4.167 4.167 4.163 0.004 RESID 59 (D): C 179.808 179.808 178.683 1.125 RESID 59 (D): CA 57.781 57.781 57.511 0.270 RESID 59 (D): CB 41.399 41.399 39.724 1.675 RESID 59 (D): H 7.930 7.930 8.555 -0.625 RESID 60 (E): N 117.047 117.047 119.434 -2.387 RESID 60 (E): HA 3.967 3.967 4.084 -0.117 RESID 60 (E): C 180.287 180.287 178.368 1.919 RESID 60 (E): CA 58.326 58.326 58.733 -0.407 RESID 60 (E): CB 29.925 29.925 29.630 0.295 RESID 60 (E): H 7.331 7.331 8.138 -0.807 RESID 61 (F): N 124.075 124.075 122.278 1.797 RESID 61 (F): HA 4.155 4.155 4.284 -0.129 RESID 61 (F): C 176.012 176.012 176.880 -0.868 RESID 61 (F): CA 61.100 61.100 61.415 -0.315 RESID 61 (F): CB 39.493 39.493 39.420 0.073 RESID 61 (F): H 9.079 9.079 8.564 0.515 RESID 62 (L): N 119.964 119.964 118.655 1.309 RESID 62 (L): HA 3.501 3.501 3.867 -0.366 RESID 62 (L): C 179.855 179.855 178.582 1.273 RESID 62 (L): CA 58.109 58.109 58.050 0.059 RESID 62 (L): CB 40.495 40.495 40.911 -0.416 RESID 62 (L): H 8.416 8.416 8.184 0.232 RESID 63 (K): N 121.221 121.221 119.267 1.954 RESID 63 (K): HA 4.060 4.060 4.228 -0.168 RESID 63 (K): C 178.875 178.875 178.740 0.135 RESID 63 (K): CA 58.288 58.288 58.640 -0.352 RESID 63 (K): CB 31.683 31.683 32.430 -0.747 RESID 63 (K): H 8.804 8.804 7.463 1.341 RESID 64 (M): N 119.896 119.896 121.302 -1.406 RESID 64 (M): HA 4.108 4.108 3.972 0.136 RESID 64 (M): C 178.427 178.427 178.445 -0.018 RESID 64 (M): CA 58.374 58.374 58.910 -0.535 RESID 64 (M): CB 32.200 32.200 32.611 -0.411 RESID 64 (M): H 7.895 7.895 7.816 0.079 RESID 65 (M): N 116.299 116.299 115.139 1.160 RESID 65 (M): HA 4.337 4.337 4.553 -0.216 RESID 65 (M): C 178.184 178.184 178.481 -0.297 RESID 65 (M): CA 55.118 55.118 55.570 -0.452 RESID 65 (M): CB 30.790 30.790 30.802 -0.012 RESID 65 (M): H 7.859 7.859 8.004 -0.145 RESID 66 (E): N 119.624 119.624 120.629 -1.005 RESID 66 (E): HA 4.091 4.091 4.022 0.069 RESID 66 (E): C 177.017 177.017 178.511 -1.494 RESID 66 (E): CA 58.092 58.092 59.036 -0.944 RESID 66 (E): CB 29.619 29.619 29.585 0.033 RESID 66 (E): H 7.568 7.568 7.639 -0.071 RESID 67 (N): N 116.153 116.153 115.380 0.773 RESID 67 (N): HA 4.776 4.776 4.744 0.032 RESID 67 (N): C 175.231 175.231 176.130 -0.899 RESID 67 (N): CA 53.440 53.440 54.473 -1.033 RESID 67 (N): CB 39.284 39.284 39.883 -0.599 RESID 67 (N): H 7.819 7.819 7.926 -0.107 RESID 68 (V): N 119.217 119.217 120.441 -1.224 RESID 68 (V): HA 4.147 4.147 4.304 -0.157 RESID 68 (V): C 175.101 175.101 174.544 0.557 RESID 68 (V): CA 62.576 62.576 60.904 1.671 RESID 68 (V): CB 32.250 32.250 31.003 1.248 RESID 68 (V): H 7.641 7.641 8.032 -0.391 N HA C CA CB H RESID 3 (E): 0.365 -0.008 -0.043 0.083 -0.208 0.362 RESID 4 (E): 0.819 0.011 0.810 0.058 -0.184 0.199 RESID 5 (L): 0.856 0.014 0.424 0.950 0.314 0.307 RESID 6 (S): 0.430 0.242 0.140 0.013 -0.478 0.148 RESID 7 (E): 0.121 0.190 -0.735 -0.435 -0.586 0.108 RESID 8 (C): -0.144 0.507 -0.901 -1.084 -0.112 -0.186 RESID 9 (F): -2.052 0.338 -1.031 0.945 1.187 0.153 RESID 10 (R): -2.090 0.272 0.456 -0.034 -0.264 0.097 RESID 11 (I): -0.033 -0.165 0.741 -0.633 -1.057 -0.042 RESID 12 (F): 1.538 0.155 0.230 2.520 0.540 -0.267 RESID 13 (D): -0.601 -0.038 0.437 -0.957 -1.377 0.113 RESID 14 (K): 0.702 -0.028 0.320 0.805 0.468 -0.512 RESID 15 (D): -3.387 0.143 0.553 -2.929 -1.827 -0.442 RESID 16 (G): 2.925 ----- 0.264 1.738 ----- -0.514 RESID 17 (N): -0.030 0.002 0.163 -0.223 -1.260 0.183 RESID 18 (G): 3.997 ----- -0.738 -0.227 ----- 1.976 RESID 19 (F): 1.164 0.127 0.669 -0.642 2.530 0.439 RESID 20 (I): 4.166 -0.016 -0.288 -0.425 -0.861 0.951 RESID 21 (D): 2.102 -0.306 -1.434 -0.130 -0.677 -0.030 RESID 22 (R): -3.032 -0.189 0.749 -2.147 -1.685 -0.359 RESID 23 (E): 4.390 0.080 1.342 0.140 -0.070 -0.167 RESID 24 (E): 3.259 0.007 0.752 -0.470 0.440 0.218 RESID 25 (F): -2.748 -0.336 -0.364 0.755 1.422 0.514 RESID 26 (G): -2.148 ----- 0.221 0.199 ----- -0.557 RESID 27 (D): -2.219 -0.043 -0.650 0.496 -0.717 -0.131 RESID 28 (I): -1.952 0.064 0.350 -1.309 -0.902 -0.470 RESID 29 (I): 2.670 -0.003 1.417 -2.966 -1.077 -0.470 RESID 30 (R): 1.206 -0.095 -0.261 0.605 -0.836 0.274 RESID 31 (L): -0.794 0.103 -0.036 -0.379 -0.090 -0.553 RESID 32 (T): -0.695 -0.079 0.226 0.150 0.160 -0.211 RESID 33 (G): -1.453 ----- -0.388 0.277 ----- 0.214 RESID 34 (E): 0.328 -0.282 -0.411 1.554 -0.811 -0.199 RESID 35 (Q): -0.923 -0.060 -0.381 0.417 0.755 0.093 RESID 36 (L): 0.349 0.017 0.294 0.162 0.607 -0.004 RESID 37 (T): 0.785 -0.019 0.182 0.134 0.262 0.070 RESID 38 (D): 0.427 -0.083 -0.631 0.463 -0.464 0.049 RESID 39 (E): -0.782 0.018 0.644 0.531 -0.786 0.253 RESID 40 (D): 0.602 -0.024 0.321 -0.148 0.722 -0.106 RESID 41 (V): 0.482 -0.205 -0.430 0.352 -0.314 -0.146 RESID 42 (D): 1.072 -0.326 0.562 0.204 -0.258 0.665 RESID 43 (E): -0.242 0.008 -0.656 -0.273 -0.519 -0.471 RESID 44 (I): 0.127 0.205 1.405 -0.639 0.744 -0.456 RESID 45 (F): 3.553 -0.681 -0.825 0.038 -0.325 0.278 RESID 46 (G): -1.999 ----- 0.313 -0.128 ----- -0.273 RESID 47 (D): -3.204 -0.096 -0.757 -0.676 0.294 -0.140 RESID 48 (S): -1.043 0.094 -1.244 -1.347 0.446 -0.750 RESID 49 (D): 0.206 -0.226 -0.428 -1.159 -0.820 -0.339 RESID 50 (T): 2.726 -0.302 0.251 1.092 -0.486 -0.472 RESID 51 (D): -3.251 -0.051 0.784 -1.887 -1.720 -0.346 RESID 52 (K): -1.442 -0.163 0.486 -0.781 -0.676 -0.018 RESID 53 (N): -0.004 -0.029 0.693 -1.333 -1.579 -0.212 RESID 54 (G): 4.065 ----- -0.484 0.122 ----- 1.656 RESID 55 (R): -2.543 -0.110 -1.033 0.123 0.137 0.050 RESID 56 (I): 4.107 0.338 0.254 0.383 -1.042 0.460 RESID 57 (D): 1.186 0.234 -1.434 -0.946 -0.976 0.291 RESID 58 (F): -2.907 0.121 -0.172 1.901 0.094 -0.134 RESID 59 (D): 1.725 0.004 1.125 0.270 1.675 -0.625 RESID 60 (E): -2.387 -0.117 1.919 -0.407 0.295 -0.807 RESID 61 (F): 1.797 -0.129 -0.868 -0.315 0.073 0.515 RESID 62 (L): 1.309 -0.366 1.273 0.059 -0.416 0.232 RESID 63 (K): 1.954 -0.168 0.135 -0.352 -0.747 1.341 RESID 64 (M): -1.406 0.136 -0.018 -0.535 -0.411 0.079 RESID 65 (M): 1.160 -0.216 -0.297 -0.452 -0.012 -0.145 RESID 66 (E): -1.005 0.069 -1.494 -0.944 0.033 -0.071 RESID 67 (N): 0.773 0.032 -0.899 -1.033 -0.599 -0.107 RESID 68 (V): -1.224 -0.157 0.557 1.671 1.248 -0.391 DATA CS_STAT_INFO N RMS: 2.106 ppm Count: 67 Average Difference: -0.098 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 73 Average Difference: -0.028 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 67 Average Difference: -0.040 +/- 0.749 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 67 Average Difference: 0.121 +/- 0.997 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 61 Average Difference: 0.218 +/- 0.846 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 67 Average Difference: -0.015 +/- 0.502 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.200 0.104 RESID 2 (E): HA 4.059 4.059 4.033 0.026 RESID 2 (E): C 178.560 178.560 178.376 0.184 RESID 2 (E): CA 59.898 59.898 59.661 0.237 RESID 2 (E): CB 29.215 29.215 29.395 -0.180 RESID 2 (E): H 8.881 8.881 8.898 -0.017 RESID 3 (E): N 120.033 120.033 118.083 1.950 RESID 3 (E): HA 4.155 4.155 4.095 0.060 RESID 3 (E): C 179.048 179.048 179.049 -0.001 RESID 3 (E): CA 59.270 59.270 59.360 -0.090 RESID 3 (E): CB 29.343 29.343 29.315 0.028 RESID 3 (E): H 8.528 8.528 8.797 -0.269 RESID 4 (E): N 120.958 120.958 119.816 1.142 RESID 4 (E): HA 4.176 4.176 4.227 -0.051 RESID 4 (E): C 179.840 179.840 179.163 0.677 RESID 4 (E): CA 58.953 58.953 58.560 0.393 RESID 4 (E): CB 29.586 29.586 29.787 -0.201 RESID 4 (E): H 8.101 8.101 7.800 0.301 RESID 5 (L): N 120.900 120.900 120.595 0.305 RESID 5 (L): HA 4.395 4.395 4.378 0.017 RESID 5 (L): C 179.432 179.432 179.165 0.267 RESID 5 (L): CA 57.940 57.940 57.745 0.195 RESID 5 (L): CB 41.647 41.647 41.824 -0.177 RESID 5 (L): H 8.570 8.570 8.358 0.212 RESID 6 (S): N 116.354 116.354 116.476 -0.122 RESID 6 (S): HA 4.261 4.261 4.468 -0.207 RESID 6 (S): C 176.745 176.745 176.877 -0.132 RESID 6 (S): CA 61.992 61.992 62.337 -0.345 RESID 6 (S): CB 62.341 62.341 62.919 -0.578 RESID 6 (S): H 8.604 8.604 8.484 0.120 RESID 7 (E): N 122.072 122.072 121.891 0.181 RESID 7 (E): HA 4.190 4.190 4.185 0.005 RESID 7 (E): C 178.189 178.189 178.965 -0.776 RESID 7 (E): CA 58.831 58.831 59.233 -0.402 RESID 7 (E): CB 28.965 28.965 29.614 -0.649 RESID 7 (E): H 7.720 7.720 7.690 0.030 RESID 8 (C): N 117.904 117.904 118.686 -0.782 RESID 8 (C): HA 4.053 4.053 4.111 -0.058 RESID 8 (C): C 175.681 175.681 176.912 -1.231 RESID 8 (C): CA 62.437 62.437 63.830 -1.393 RESID 8 (C): CB 26.416 26.416 26.924 -0.508 RESID 8 (C): H 8.019 8.019 8.112 -0.093 RESID 9 (F): N 119.590 119.590 121.055 -1.465 RESID 9 (F): HA 3.351 3.351 3.277 0.074 RESID 9 (F): C 175.681 175.681 176.830 -1.149 RESID 9 (F): CA 62.181 62.181 61.918 0.263 RESID 9 (F): CB 39.277 39.277 38.378 0.899 RESID 9 (F): H 8.427 8.427 8.594 -0.167 RESID 10 (R): N 114.910 114.910 117.254 -2.344 RESID 10 (R): HA 3.953 3.953 3.997 -0.044 RESID 10 (R): C 178.486 178.486 177.988 0.498 RESID 10 (R): CA 58.967 58.967 59.163 -0.196 RESID 10 (R): CB 29.948 29.948 30.227 -0.279 RESID 10 (R): H 7.558 7.558 7.509 0.049 RESID 11 (I): N 118.349 118.349 118.154 0.195 RESID 11 (I): HA 3.582 3.582 3.663 -0.080 RESID 11 (I): C 178.112 178.112 177.215 0.897 RESID 11 (I): CA 63.622 63.622 64.024 -0.402 RESID 11 (I): CB 37.340 37.340 37.984 -0.644 RESID 11 (I): H 7.592 7.592 7.452 0.140 RESID 12 (F): N 116.960 116.960 115.325 1.635 RESID 12 (F): HA 4.477 4.477 4.281 0.196 RESID 12 (F): C 176.714 176.714 176.424 0.290 RESID 12 (F): CA 58.669 58.669 58.557 0.112 RESID 12 (F): CB 39.165 39.165 39.122 0.043 RESID 12 (F): H 7.554 7.554 7.424 0.130 RESID 13 (D): N 119.667 119.667 119.862 -0.195 RESID 13 (D): HA 4.474 4.474 4.444 0.030 RESID 13 (D): C 176.772 176.772 176.041 0.731 RESID 13 (D): CA 52.106 52.106 52.985 -0.879 RESID 13 (D): CB 37.794 37.794 39.331 -1.537 RESID 13 (D): H 7.725 7.725 7.843 -0.118 RESID 14 (K): N 125.111 125.111 123.719 1.392 RESID 14 (K): HA 3.933 3.933 3.972 -0.039 RESID 14 (K): C 178.180 178.180 177.937 0.243 RESID 14 (K): CA 59.277 59.277 58.637 0.640 RESID 14 (K): CB 32.988 32.988 32.503 0.485 RESID 14 (K): H 7.577 7.577 7.970 -0.393 RESID 15 (D): N 114.010 114.010 117.460 -3.450 RESID 15 (D): HA 4.588 4.588 4.494 0.094 RESID 15 (D): C 177.680 177.680 177.245 0.435 RESID 15 (D): CA 52.565 52.565 55.294 -2.729 RESID 15 (D): CB 39.322 39.322 41.107 -1.785 RESID 15 (D): H 8.032 8.032 8.157 -0.125 RESID 16 (G): N 109.187 109.187 106.147 3.040 RESID 16 (G): C 175.043 175.043 175.021 0.022 RESID 16 (G): CA 47.001 47.001 45.323 1.678 RESID 16 (G): H 7.713 7.713 8.579 -0.866 RESID 17 (N): N 118.569 118.569 118.977 -0.408 RESID 17 (N): HA 4.600 4.600 4.845 -0.245 RESID 17 (N): C 176.026 176.026 176.333 -0.307 RESID 17 (N): CA 52.265 52.265 52.856 -0.591 RESID 17 (N): CB 37.340 37.340 39.240 -1.900 RESID 17 (N): H 8.118 8.118 8.203 -0.085 RESID 18 (G): N 112.477 112.477 107.666 4.811 RESID 18 (G): C 172.479 172.479 172.978 -0.499 RESID 18 (G): CA 45.110 45.110 45.431 -0.321 RESID 18 (G): H 10.596 10.596 8.854 1.742 RESID 19 (F): N 113.792 113.792 117.769 -3.977 RESID 19 (F): HA 5.291 5.291 5.324 -0.033 RESID 19 (F): C 173.646 173.646 174.796 -1.150 RESID 19 (F): CA 55.516 55.516 56.550 -1.034 RESID 19 (F): CB 43.196 43.196 42.964 0.232 RESID 19 (F): H 7.500 7.500 7.396 0.104 RESID 20 (I): N 126.629 126.629 123.919 2.710 RESID 20 (I): HA 5.051 5.051 4.335 0.716 RESID 20 (I): C 175.764 175.764 174.902 0.862 RESID 20 (I): CA 58.933 58.933 60.445 -1.512 RESID 20 (I): CB 37.846 37.846 39.400 -1.554 RESID 20 (I): H 9.988 9.988 9.102 0.886 RESID 21 (D): N 129.797 129.797 127.513 2.284 RESID 21 (D): HA 5.124 5.124 5.024 0.100 RESID 21 (D): C 175.686 175.686 176.941 -1.255 RESID 21 (D): CA 52.214 52.214 52.525 -0.311 RESID 21 (D): CB 41.907 41.907 42.053 -0.146 RESID 21 (D): H 9.322 9.322 8.657 0.665 RESID 22 (R): N 118.041 118.041 120.696 -2.655 RESID 22 (R): HA 3.359 3.359 3.111 0.248 RESID 22 (R): C 178.803 178.803 177.965 0.838 RESID 22 (R): CA 58.193 58.193 59.883 -1.690 RESID 22 (R): CB 28.264 28.264 29.627 -1.363 RESID 22 (R): H 8.564 8.564 8.637 -0.073 RESID 23 (E): N 122.771 122.771 117.523 5.248 RESID 23 (E): HA 4.108 4.108 3.996 0.112 RESID 23 (E): C 180.100 180.100 178.434 1.666 RESID 23 (E): CA 59.392 59.392 59.291 0.101 RESID 23 (E): CB 28.950 28.950 28.998 -0.049 RESID 23 (E): H 8.309 8.309 8.440 -0.131 RESID 24 (E): N 122.272 122.272 118.081 4.191 RESID 24 (E): HA 4.179 4.179 4.238 -0.059 RESID 24 (E): C 179.466 179.466 179.018 0.448 RESID 24 (E): CA 58.237 58.237 57.682 0.555 RESID 24 (E): CB 30.455 30.455 29.531 0.924 RESID 24 (E): H 9.062 9.062 8.733 0.329 RESID 25 (F): N 118.985 118.985 121.690 -2.705 RESID 25 (F): HA 4.050 4.050 4.145 -0.095 RESID 25 (F): C 176.876 176.876 176.956 -0.080 RESID 25 (F): CA 60.766 60.766 60.831 -0.065 RESID 25 (F): CB 40.514 40.514 39.138 1.376 RESID 25 (F): H 8.931 8.931 8.521 0.410 RESID 26 (G): N 103.509 103.509 106.506 -2.997 RESID 26 (G): C 175.475 175.475 175.674 -0.199 RESID 26 (G): CA 47.163 47.163 47.499 -0.337 RESID 26 (G): H 7.891 7.891 8.229 -0.338 RESID 27 (D): N 119.470 119.470 122.024 -2.554 RESID 27 (D): HA 4.545 4.545 4.492 0.053 RESID 27 (D): C 177.555 177.555 178.455 -0.900 RESID 27 (D): CA 56.657 56.657 56.736 -0.079 RESID 27 (D): CB 40.521 40.521 40.614 -0.093 RESID 27 (D): H 7.492 7.492 7.617 -0.125 RESID 28 (I): N 119.005 119.005 119.441 -0.436 RESID 28 (I): HA 3.222 3.222 3.174 0.048 RESID 28 (I): C 178.112 178.112 177.134 0.978 RESID 28 (I): CA 63.693 63.693 64.185 -0.492 RESID 28 (I): CB 36.967 36.967 37.396 -0.429 RESID 28 (I): H 7.290 7.290 7.395 -0.105 RESID 29 (I): N 118.036 118.036 116.569 1.467 RESID 29 (I): HA 3.792 3.792 3.956 -0.164 RESID 29 (I): C 178.396 178.396 178.478 -0.082 RESID 29 (I): CA 61.114 61.114 60.616 0.498 RESID 29 (I): CB 36.103 36.103 37.153 -1.050 RESID 29 (I): H 7.217 7.217 7.120 0.097 RESID 30 (R): N 120.280 120.280 122.092 -1.812 RESID 30 (R): HA 4.165 4.165 4.021 0.144 RESID 30 (R): C 178.243 178.243 178.845 -0.602 RESID 30 (R): CA 58.528 58.528 59.459 -0.931 RESID 30 (R): CB 29.873 29.873 29.879 -0.006 RESID 30 (R): H 7.748 7.748 8.179 -0.431 RESID 31 (L): N 119.077 119.077 118.418 0.659 RESID 31 (L): HA 4.211 4.211 4.205 0.006 RESID 31 (L): C 178.573 178.573 178.152 0.421 RESID 31 (L): CA 56.866 56.866 57.246 -0.380 RESID 31 (L): CB 41.900 41.900 42.300 -0.400 RESID 31 (L): H 7.614 7.614 7.719 -0.105 RESID 32 (T): N 108.038 108.038 105.486 2.552 RESID 32 (T): HA 4.346 4.346 4.513 -0.167 RESID 32 (T): C 175.796 175.796 175.497 0.299 RESID 32 (T): CA 62.532 62.532 61.560 0.972 RESID 32 (T): CB 70.251 70.251 69.997 0.254 RESID 32 (T): H 7.652 7.652 7.786 -0.134 RESID 33 (G): N 109.261 109.261 110.361 -1.100 RESID 33 (G): C 174.020 174.020 175.436 -1.416 RESID 33 (G): CA 45.617 45.617 44.285 1.332 RESID 33 (G): H 7.812 7.812 7.990 -0.178 RESID 34 (E): N 120.265 120.265 120.536 -0.271 RESID 34 (E): HA 4.264 4.264 4.060 0.204 RESID 34 (E): C 176.124 176.124 177.197 -1.073 RESID 34 (E): CA 56.198 56.198 58.655 -2.457 RESID 34 (E): CB 30.221 30.221 29.400 0.821 RESID 34 (E): H 7.857 7.857 8.613 -0.756 RESID 35 (Q): N 122.159 122.159 115.586 6.573 RESID 35 (Q): HA 4.319 4.319 4.405 -0.086 RESID 35 (Q): C 174.957 174.957 175.522 -0.565 RESID 35 (Q): CA 55.489 55.489 55.060 0.429 RESID 35 (Q): CB 27.772 27.772 29.109 -1.337 RESID 35 (Q): H 8.683 8.683 8.425 0.258 RESID 36 (L): N 124.703 124.703 120.636 4.067 RESID 36 (L): HA 4.764 4.764 4.683 0.081 RESID 36 (L): C 177.647 177.647 176.942 0.705 RESID 36 (L): CA 53.868 53.868 53.750 0.118 RESID 36 (L): CB 44.448 44.448 44.045 0.403 RESID 36 (L): H 7.790 7.790 7.449 0.341 RESID 37 (T): N 114.475 114.475 113.063 1.412 RESID 37 (T): HA 4.485 4.485 4.530 -0.045 RESID 37 (T): C 175.339 175.339 175.320 0.019 RESID 37 (T): CA 60.591 60.591 60.327 0.264 RESID 37 (T): CB 71.227 71.227 70.746 0.481 RESID 37 (T): H 9.146 9.146 9.068 0.078 RESID 38 (D): N 120.839 120.839 120.995 -0.156 RESID 38 (D): HA 4.255 4.255 4.380 -0.125 RESID 38 (D): C 177.870 177.870 178.647 -0.777 RESID 38 (D): CA 57.889 57.889 57.478 0.411 RESID 38 (D): CB 39.895 39.895 40.261 -0.367 RESID 38 (D): H 8.857 8.857 8.824 0.033 RESID 39 (E): N 118.596 118.596 119.656 -1.060 RESID 39 (E): HA 4.120 4.120 4.084 0.036 RESID 39 (E): C 179.052 179.052 178.584 0.468 RESID 39 (E): CA 59.662 59.662 59.191 0.471 RESID 39 (E): CB 28.823 28.823 29.649 -0.826 RESID 39 (E): H 8.389 8.389 8.465 -0.076 RESID 40 (D): N 121.412 121.412 120.515 0.897 RESID 40 (D): HA 4.460 4.460 4.450 0.010 RESID 40 (D): C 179.307 179.307 178.965 0.342 RESID 40 (D): CA 57.164 57.164 57.313 -0.149 RESID 40 (D): CB 41.229 41.229 40.508 0.721 RESID 40 (D): H 7.768 7.768 7.964 -0.196 RESID 41 (V): N 121.053 121.053 120.201 0.852 RESID 41 (V): HA 3.605 3.605 3.711 -0.106 RESID 41 (V): C 177.685 177.685 177.996 -0.311 RESID 41 (V): CA 67.286 67.286 66.672 0.614 RESID 41 (V): CB 31.498 31.498 31.778 -0.280 RESID 41 (V): H 8.215 8.215 8.037 0.178 RESID 42 (D): N 120.507 120.507 120.537 -0.030 RESID 42 (D): HA 4.213 4.213 4.463 -0.250 RESID 42 (D): C 179.444 179.444 179.046 0.398 RESID 42 (D): CA 57.744 57.744 57.708 0.036 RESID 42 (D): CB 40.082 40.082 40.176 -0.094 RESID 42 (D): H 8.527 8.527 8.068 0.459 RESID 43 (E): N 121.091 121.091 120.131 0.960 RESID 43 (E): HA 4.119 4.119 4.098 0.021 RESID 43 (E): C 178.328 178.328 179.219 -0.891 RESID 43 (E): CA 59.264 59.264 59.394 -0.130 RESID 43 (E): CB 29.277 29.277 29.777 -0.500 RESID 43 (E): H 7.758 7.758 8.098 -0.340 RESID 44 (I): N 120.248 120.248 120.839 -0.591 RESID 44 (I): HA 3.957 3.957 3.790 0.167 RESID 44 (I): C 179.412 179.412 177.973 1.439 RESID 44 (I): CA 64.747 64.747 65.234 -0.487 RESID 44 (I): CB 38.919 38.919 38.107 0.812 RESID 44 (I): H 7.934 7.934 8.098 -0.164 RESID 45 (F): N 124.028 124.028 121.475 2.553 RESID 45 (F): HA 3.126 3.126 3.433 -0.307 RESID 45 (F): C 176.732 176.732 177.642 -0.910 RESID 45 (F): CA 62.039 62.039 60.876 1.163 RESID 45 (F): CB 38.562 38.562 38.508 0.054 RESID 45 (F): H 9.019 9.019 8.717 0.302 RESID 46 (G): N 104.229 104.229 106.405 -2.176 RESID 46 (G): C 176.365 176.365 175.305 1.060 RESID 46 (G): CA 47.055 47.055 46.859 0.196 RESID 46 (G): H 8.219 8.219 8.114 0.105 RESID 47 (D): N 119.686 119.686 120.290 -0.604 RESID 47 (D): HA 4.343 4.343 4.473 -0.130 RESID 47 (D): C 178.101 178.101 177.438 0.663 RESID 47 (D): CA 56.235 56.235 56.055 0.180 RESID 47 (D): CB 40.558 40.558 41.059 -0.501 RESID 47 (D): H 8.106 8.106 7.800 0.306 RESID 48 (S): N 113.923 113.923 111.769 2.154 RESID 48 (S): HA 4.281 4.281 4.213 0.068 RESID 48 (S): C 173.432 173.432 175.137 -1.705 RESID 48 (S): CA 59.878 59.878 59.892 -0.014 RESID 48 (S): CB 63.709 63.709 63.593 0.116 RESID 48 (S): H 7.567 7.567 7.840 -0.273 RESID 49 (D): N 121.595 121.595 123.699 -2.104 RESID 49 (D): HA 4.424 4.424 4.679 -0.255 RESID 49 (D): C 177.055 177.055 176.589 0.466 RESID 49 (D): CA 51.836 51.836 52.678 -0.842 RESID 49 (D): CB 38.427 38.427 39.316 -0.889 RESID 49 (D): H 7.323 7.323 7.597 -0.274 RESID 50 (T): N 119.204 119.204 114.751 4.453 RESID 50 (T): HA 3.863 3.863 4.192 -0.329 RESID 50 (T): C 176.041 176.041 175.890 0.151 RESID 50 (T): CA 65.351 65.351 63.918 1.433 RESID 50 (T): CB 68.597 68.597 69.156 -0.559 RESID 50 (T): H 7.841 7.841 8.116 -0.275 RESID 51 (D): N 117.233 117.233 120.966 -3.733 RESID 51 (D): HA 4.607 4.607 4.685 -0.078 RESID 51 (D): C 175.994 175.994 175.229 0.765 RESID 51 (D): CA 52.795 52.795 54.602 -1.807 RESID 51 (D): CB 39.098 39.098 40.763 -1.665 RESID 51 (D): H 7.972 7.972 8.346 -0.374 RESID 52 (K): N 113.938 113.938 115.990 -2.052 RESID 52 (K): HA 3.961 3.961 4.057 -0.096 RESID 52 (K): C 176.126 176.126 175.620 0.506 RESID 52 (K): CA 56.238 56.238 57.197 -0.959 RESID 52 (K): CB 28.711 28.711 30.006 -1.295 RESID 52 (K): H 7.729 7.729 7.881 -0.152 RESID 53 (N): N 117.127 117.127 116.812 0.315 RESID 53 (N): HA 4.764 4.764 4.793 -0.029 RESID 53 (N): C 177.056 177.056 176.255 0.801 RESID 53 (N): CA 51.626 51.626 52.169 -0.542 RESID 53 (N): CB 37.742 37.742 39.000 -1.258 RESID 53 (N): H 8.193 8.193 8.410 -0.217 RESID 54 (G): N 113.327 113.327 109.962 3.365 RESID 54 (G): C 172.983 172.983 173.514 -0.531 RESID 54 (G): CA 45.671 45.671 45.812 -0.141 RESID 54 (G): H 10.782 10.782 9.085 1.697 RESID 55 (R): N 115.634 115.634 118.255 -2.621 RESID 55 (R): HA 4.826 4.826 4.985 -0.159 RESID 55 (R): C 173.745 173.745 175.063 -1.318 RESID 55 (R): CA 54.044 54.044 53.855 0.189 RESID 55 (R): CB 33.457 33.457 33.222 0.235 RESID 55 (R): H 7.501 7.501 8.473 -0.972 RESID 56 (I): N 127.446 127.446 125.586 1.860 RESID 56 (I): HA 5.127 5.127 4.927 0.200 RESID 56 (I): C 175.886 175.886 176.182 -0.296 RESID 56 (I): CA 58.892 58.892 58.424 0.468 RESID 56 (I): CB 36.907 36.907 37.731 -0.824 RESID 56 (I): H 9.592 9.592 9.099 0.493 RESID 57 (D): N 129.499 129.499 128.128 1.371 RESID 57 (D): HA 5.185 5.185 5.057 0.128 RESID 57 (D): C 175.630 175.630 177.373 -1.743 RESID 57 (D): CA 52.329 52.329 52.399 -0.070 RESID 57 (D): CB 42.175 42.175 42.017 0.158 RESID 57 (D): H 9.267 9.267 8.272 0.995 RESID 58 (F): N 118.391 118.391 118.260 0.131 RESID 58 (F): HA 3.761 3.761 3.773 -0.012 RESID 58 (F): C 176.306 176.306 177.330 -1.024 RESID 58 (F): CA 61.806 61.806 63.703 -1.897 RESID 58 (F): CB 38.539 38.539 38.842 -0.303 RESID 58 (F): H 8.799 8.799 8.729 0.070 RESID 59 (D): N 118.077 118.077 119.648 -1.571 RESID 59 (D): HA 4.167 4.167 4.426 -0.259 RESID 59 (D): C 179.808 179.808 178.844 0.964 RESID 59 (D): CA 57.781 57.781 57.733 0.048 RESID 59 (D): CB 41.399 41.399 40.227 1.171 RESID 59 (D): H 7.930 7.930 8.358 -0.428 RESID 60 (E): N 117.047 117.047 120.573 -3.526 RESID 60 (E): HA 3.967 3.967 4.127 -0.160 RESID 60 (E): C 180.287 180.287 179.176 1.111 RESID 60 (E): CA 58.326 58.326 59.131 -0.805 RESID 60 (E): CB 29.925 29.925 29.798 0.127 RESID 60 (E): H 7.331 7.331 8.898 -1.567 RESID 61 (F): N 124.075 124.075 121.953 2.122 RESID 61 (F): HA 4.155 4.155 4.306 -0.151 RESID 61 (F): C 176.012 176.012 177.167 -1.155 RESID 61 (F): CA 61.100 61.100 61.806 -0.706 RESID 61 (F): CB 39.493 39.493 39.500 -0.007 RESID 61 (F): H 9.079 9.079 8.716 0.363 RESID 62 (L): N 119.964 119.964 119.761 0.203 RESID 62 (L): HA 3.501 3.501 3.900 -0.399 RESID 62 (L): C 179.855 179.855 179.071 0.784 RESID 62 (L): CA 58.109 58.109 58.124 -0.015 RESID 62 (L): CB 40.495 40.495 41.401 -0.906 RESID 62 (L): H 8.416 8.416 8.576 -0.160 RESID 63 (K): N 121.221 121.221 118.320 2.901 RESID 63 (K): HA 4.060 4.060 3.981 0.079 RESID 63 (K): C 178.875 178.875 178.975 -0.100 RESID 63 (K): CA 58.288 58.288 59.147 -0.859 RESID 63 (K): CB 31.683 31.683 32.342 -0.659 RESID 63 (K): H 8.804 8.804 7.766 1.038 RESID 64 (M): N 119.896 119.896 119.512 0.384 RESID 64 (M): HA 4.108 4.108 4.159 -0.051 RESID 64 (M): C 178.427 178.427 178.165 0.262 RESID 64 (M): CA 58.374 58.374 57.691 0.683 RESID 64 (M): CB 32.200 32.200 32.528 -0.328 RESID 64 (M): H 7.895 7.895 7.988 -0.093 RESID 65 (M): N 116.299 116.299 116.590 -0.291 RESID 65 (M): HA 4.337 4.337 4.008 0.329 RESID 65 (M): C 178.184 178.184 178.495 -0.311 RESID 65 (M): CA 55.118 55.118 56.551 -1.433 RESID 65 (M): CB 30.790 30.790 30.703 0.087 RESID 65 (M): H 7.859 7.859 8.203 -0.344 RESID 66 (E): N 119.624 119.624 118.015 1.609 RESID 66 (E): HA 4.091 4.091 4.058 0.033 RESID 66 (E): C 177.017 177.017 177.269 -0.252 RESID 66 (E): CA 58.092 58.092 58.602 -0.510 RESID 66 (E): CB 29.619 29.619 29.270 0.349 RESID 66 (E): H 7.568 7.568 7.917 -0.349 RESID 67 (N): N 116.153 116.153 115.122 1.031 RESID 67 (N): HA 4.776 4.776 4.824 -0.048 RESID 67 (N): C 175.231 175.231 174.524 0.707 RESID 67 (N): CA 53.440 53.440 52.968 0.472 RESID 67 (N): CB 39.284 39.284 39.479 -0.195 RESID 67 (N): H 7.819 7.819 7.851 -0.032 RESID 68 (V): N 119.217 119.217 120.934 -1.717 RESID 68 (V): HA 4.147 4.147 4.010 0.137 RESID 68 (V): C 175.101 175.101 175.269 -0.168 RESID 68 (V): CA 62.576 62.576 61.924 0.652 RESID 68 (V): CB 32.250 32.250 32.550 -0.300 RESID 68 (V): H 7.641 7.641 7.362 0.279 N HA C CA CB H RESID 3 (E): 1.950 0.060 -0.001 -0.090 0.028 -0.269 RESID 4 (E): 1.142 -0.051 0.677 0.393 -0.201 0.301 RESID 5 (L): 0.305 0.017 0.267 0.195 -0.177 0.212 RESID 6 (S): -0.122 -0.207 -0.132 -0.345 -0.578 0.120 RESID 7 (E): 0.181 0.005 -0.776 -0.402 -0.649 0.030 RESID 8 (C): -0.782 -0.058 -1.231 -1.393 -0.508 -0.093 RESID 9 (F): -1.465 0.074 -1.149 0.263 0.899 -0.167 RESID 10 (R): -2.344 -0.044 0.498 -0.196 -0.279 0.049 RESID 11 (I): 0.195 -0.080 0.897 -0.402 -0.644 0.140 RESID 12 (F): 1.635 0.196 0.290 0.112 0.043 0.130 RESID 13 (D): -0.195 0.030 0.731 -0.879 -1.537 -0.118 RESID 14 (K): 1.392 -0.039 0.243 0.640 0.485 -0.393 RESID 15 (D): -3.450 0.094 0.435 -2.729 -1.785 -0.125 RESID 16 (G): 3.040 ----- 0.022 1.678 ----- -0.866 RESID 17 (N): -0.408 -0.245 -0.307 -0.591 -1.900 -0.085 RESID 18 (G): 4.811 ----- -0.499 -0.321 ----- 1.742 RESID 19 (F): -3.977 -0.033 -1.150 -1.034 0.232 0.104 RESID 20 (I): 2.710 0.716 0.862 -1.512 -1.554 0.886 RESID 21 (D): 2.284 0.100 -1.255 -0.311 -0.146 0.665 RESID 22 (R): -2.655 0.248 0.838 -1.690 -1.363 -0.073 RESID 23 (E): 5.248 0.112 1.666 0.101 -0.049 -0.131 RESID 24 (E): 4.191 -0.059 0.448 0.555 0.924 0.329 RESID 25 (F): -2.705 -0.095 -0.080 -0.065 1.376 0.410 RESID 26 (G): -2.997 ----- -0.199 -0.337 ----- -0.338 RESID 27 (D): -2.554 0.053 -0.900 -0.079 -0.093 -0.125 RESID 28 (I): -0.436 0.048 0.978 -0.492 -0.429 -0.105 RESID 29 (I): 1.467 -0.164 -0.082 0.498 -1.050 0.097 RESID 30 (R): -1.812 0.144 -0.602 -0.931 -0.006 -0.431 RESID 31 (L): 0.659 0.006 0.421 -0.380 -0.400 -0.105 RESID 32 (T): 2.552 -0.167 0.299 0.972 0.254 -0.134 RESID 33 (G): -1.100 ----- -1.416 1.332 ----- -0.178 RESID 34 (E): -0.271 0.204 -1.073 -2.457 0.821 -0.756 RESID 35 (Q): 6.573 -0.086 -0.565 0.429 -1.337 0.258 RESID 36 (L): 4.067 0.081 0.705 0.118 0.403 0.341 RESID 37 (T): 1.412 -0.045 0.019 0.264 0.481 0.078 RESID 38 (D): -0.156 -0.125 -0.777 0.411 -0.367 0.033 RESID 39 (E): -1.060 0.036 0.468 0.471 -0.826 -0.076 RESID 40 (D): 0.897 0.010 0.342 -0.149 0.721 -0.196 RESID 41 (V): 0.852 -0.106 -0.311 0.614 -0.280 0.178 RESID 42 (D): -0.030 -0.250 0.398 0.036 -0.094 0.459 RESID 43 (E): 0.960 0.021 -0.891 -0.130 -0.500 -0.340 RESID 44 (I): -0.591 0.167 1.439 -0.487 0.812 -0.164 RESID 45 (F): 2.553 -0.307 -0.910 1.163 0.054 0.302 RESID 46 (G): -2.176 ----- 1.060 0.196 ----- 0.105 RESID 47 (D): -0.604 -0.130 0.663 0.180 -0.501 0.306 RESID 48 (S): 2.154 0.068 -1.705 -0.014 0.116 -0.273 RESID 49 (D): -2.104 -0.255 0.466 -0.842 -0.889 -0.274 RESID 50 (T): 4.453 -0.329 0.151 1.433 -0.559 -0.275 RESID 51 (D): -3.733 -0.078 0.765 -1.807 -1.665 -0.374 RESID 52 (K): -2.052 -0.096 0.506 -0.959 -1.295 -0.152 RESID 53 (N): 0.315 -0.029 0.801 -0.542 -1.258 -0.217 RESID 54 (G): 3.365 ----- -0.531 -0.141 ----- 1.697 RESID 55 (R): -2.621 -0.159 -1.318 0.189 0.235 -0.972 RESID 56 (I): 1.860 0.200 -0.296 0.468 -0.824 0.493 RESID 57 (D): 1.371 0.128 -1.743 -0.070 0.158 0.995 RESID 58 (F): 0.131 -0.012 -1.024 -1.897 -0.303 0.070 RESID 59 (D): -1.571 -0.259 0.964 0.048 1.171 -0.428 RESID 60 (E): -3.526 -0.160 1.111 -0.805 0.127 -1.567 RESID 61 (F): 2.122 -0.151 -1.155 -0.706 -0.007 0.363 RESID 62 (L): 0.203 -0.399 0.784 -0.015 -0.906 -0.160 RESID 63 (K): 2.901 0.079 -0.100 -0.859 -0.659 1.038 RESID 64 (M): 0.384 -0.051 0.262 0.683 -0.328 -0.093 RESID 65 (M): -0.291 0.329 -0.311 -1.433 0.087 -0.344 RESID 66 (E): 1.609 0.033 -0.252 -0.510 0.349 -0.349 RESID 67 (N): 1.031 -0.048 0.707 0.472 -0.195 -0.032 RESID 68 (V): -1.717 0.137 -0.168 0.652 -0.300 0.279 DATA CS_STAT_INFO N RMS: 2.326 ppm Count: 67 Average Difference: -0.352 +/- 2.317 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 73 Average Difference: -0.026 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 67 Average Difference: 0.023 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 0.871 ppm Count: 67 Average Difference: 0.197 +/- 0.855 ppm DATA CS_STAT_INFO CB RMS: 0.778 ppm Count: 61 Average Difference: 0.276 +/- 0.733 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 67 Average Difference: -0.021 +/- 0.511 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.966 -0.662 RESID 2 (E): HA 4.059 4.059 4.004 0.055 RESID 2 (E): C 178.560 178.560 178.083 0.477 RESID 2 (E): CA 59.898 59.898 59.873 0.025 RESID 2 (E): CB 29.215 29.215 29.544 -0.329 RESID 2 (E): H 8.881 8.881 8.959 -0.078 RESID 3 (E): N 120.033 120.033 116.908 3.125 RESID 3 (E): HA 4.155 4.155 4.150 0.005 RESID 3 (E): C 179.048 179.048 179.115 -0.067 RESID 3 (E): CA 59.270 59.270 59.321 -0.051 RESID 3 (E): CB 29.343 29.343 29.362 -0.019 RESID 3 (E): H 8.528 8.528 8.721 -0.193 RESID 4 (E): N 120.958 120.958 119.554 1.404 RESID 4 (E): HA 4.176 4.176 4.253 -0.077 RESID 4 (E): C 179.840 179.840 179.232 0.608 RESID 4 (E): CA 58.953 58.953 58.562 0.391 RESID 4 (E): CB 29.586 29.586 29.961 -0.375 RESID 4 (E): H 8.101 8.101 7.826 0.275 RESID 5 (L): N 120.900 120.900 120.419 0.481 RESID 5 (L): HA 4.395 4.395 4.470 -0.075 RESID 5 (L): C 179.432 179.432 179.241 0.191 RESID 5 (L): CA 57.940 57.940 57.248 0.691 RESID 5 (L): CB 41.647 41.647 41.843 -0.196 RESID 5 (L): H 8.570 8.570 8.600 -0.030 RESID 6 (S): N 116.354 116.354 116.617 -0.263 RESID 6 (S): HA 4.261 4.261 4.195 0.066 RESID 6 (S): C 176.745 176.745 176.748 -0.003 RESID 6 (S): CA 61.992 61.992 62.292 -0.300 RESID 6 (S): CB 62.341 62.341 62.809 -0.468 RESID 6 (S): H 8.604 8.604 8.872 -0.268 RESID 7 (E): N 122.072 122.072 121.659 0.413 RESID 7 (E): HA 4.190 4.190 4.212 -0.022 RESID 7 (E): C 178.189 178.189 178.940 -0.751 RESID 7 (E): CA 58.831 58.831 59.020 -0.189 RESID 7 (E): CB 28.965 28.965 29.674 -0.709 RESID 7 (E): H 7.720 7.720 7.707 0.013 RESID 8 (C): N 117.904 117.904 119.011 -1.107 RESID 8 (C): HA 4.053 4.053 4.248 -0.195 RESID 8 (C): C 175.681 175.681 177.134 -1.453 RESID 8 (C): CA 62.437 62.437 64.039 -1.602 RESID 8 (C): CB 26.416 26.416 27.037 -0.621 RESID 8 (C): H 8.019 8.019 7.857 0.162 RESID 9 (F): N 119.590 119.590 121.234 -1.644 RESID 9 (F): HA 3.351 3.351 3.457 -0.106 RESID 9 (F): C 175.681 175.681 176.917 -1.236 RESID 9 (F): CA 62.181 62.181 62.103 0.078 RESID 9 (F): CB 39.277 39.277 38.699 0.578 RESID 9 (F): H 8.427 8.427 8.825 -0.398 RESID 10 (R): N 114.910 114.910 117.605 -2.695 RESID 10 (R): HA 3.953 3.953 3.896 0.057 RESID 10 (R): C 178.486 178.486 178.103 0.383 RESID 10 (R): CA 58.967 58.967 59.172 -0.205 RESID 10 (R): CB 29.948 29.948 30.161 -0.213 RESID 10 (R): H 7.558 7.558 7.462 0.096 RESID 11 (I): N 118.349 118.349 118.648 -0.299 RESID 11 (I): HA 3.582 3.582 3.662 -0.080 RESID 11 (I): C 178.112 178.112 177.470 0.642 RESID 11 (I): CA 63.622 63.622 64.317 -0.695 RESID 11 (I): CB 37.340 37.340 38.083 -0.743 RESID 11 (I): H 7.592 7.592 7.652 -0.060 RESID 12 (F): N 116.960 116.960 116.024 0.936 RESID 12 (F): HA 4.477 4.477 4.295 0.182 RESID 12 (F): C 176.714 176.714 176.609 0.105 RESID 12 (F): CA 58.669 58.669 59.032 -0.364 RESID 12 (F): CB 39.165 39.165 39.284 -0.119 RESID 12 (F): H 7.554 7.554 7.935 -0.381 RESID 13 (D): N 119.667 119.667 119.628 0.039 RESID 13 (D): HA 4.474 4.474 4.446 0.028 RESID 13 (D): C 176.772 176.772 175.903 0.869 RESID 13 (D): CA 52.106 52.106 52.558 -0.452 RESID 13 (D): CB 37.794 37.794 39.030 -1.236 RESID 13 (D): H 7.725 7.725 7.896 -0.171 RESID 14 (K): N 125.111 125.111 123.166 1.945 RESID 14 (K): HA 3.933 3.933 3.989 -0.056 RESID 14 (K): C 178.180 178.180 177.446 0.734 RESID 14 (K): CA 59.277 59.277 58.692 0.585 RESID 14 (K): CB 32.988 32.988 32.460 0.528 RESID 14 (K): H 7.577 7.577 7.805 -0.228 RESID 15 (D): N 114.010 114.010 115.134 -1.124 RESID 15 (D): HA 4.588 4.588 4.602 -0.014 RESID 15 (D): C 177.680 177.680 176.167 1.513 RESID 15 (D): CA 52.565 52.565 53.926 -1.361 RESID 15 (D): CB 39.322 39.322 40.976 -1.654 RESID 15 (D): H 8.032 8.032 8.308 -0.276 RESID 16 (G): N 109.187 109.187 107.818 1.369 RESID 16 (G): C 175.043 175.043 175.084 -0.041 RESID 16 (G): CA 47.001 47.001 45.590 1.411 RESID 16 (G): H 7.713 7.713 7.598 0.115 RESID 17 (N): N 118.569 118.569 118.905 -0.336 RESID 17 (N): HA 4.600 4.600 4.582 0.018 RESID 17 (N): C 176.026 176.026 176.479 -0.453 RESID 17 (N): CA 52.265 52.265 53.046 -0.781 RESID 17 (N): CB 37.340 37.340 38.756 -1.416 RESID 17 (N): H 8.118 8.118 8.582 -0.464 RESID 18 (G): N 112.477 112.477 108.233 4.244 RESID 18 (G): C 172.479 172.479 173.378 -0.899 RESID 18 (G): CA 45.110 45.110 45.652 -0.542 RESID 18 (G): H 10.596 10.596 8.866 1.730 RESID 19 (F): N 113.792 113.792 113.655 0.137 RESID 19 (F): HA 5.291 5.291 5.312 -0.021 RESID 19 (F): C 173.646 173.646 173.151 0.495 RESID 19 (F): CA 55.516 55.516 55.390 0.126 RESID 19 (F): CB 43.196 43.196 41.537 1.659 RESID 19 (F): H 7.500 7.500 6.800 0.700 RESID 20 (I): N 126.629 126.629 122.975 3.654 RESID 20 (I): HA 5.051 5.051 4.444 0.607 RESID 20 (I): C 175.764 175.764 175.432 0.332 RESID 20 (I): CA 58.933 58.933 59.578 -0.645 RESID 20 (I): CB 37.846 37.846 38.334 -0.488 RESID 20 (I): H 9.988 9.988 9.060 0.928 RESID 21 (D): N 129.797 129.797 127.448 2.349 RESID 21 (D): HA 5.124 5.124 5.260 -0.136 RESID 21 (D): C 175.686 175.686 177.280 -1.594 RESID 21 (D): CA 52.214 52.214 52.745 -0.531 RESID 21 (D): CB 41.907 41.907 42.244 -0.337 RESID 21 (D): H 9.322 9.322 8.692 0.630 RESID 22 (R): N 118.041 118.041 121.324 -3.283 RESID 22 (R): HA 3.359 3.359 3.646 -0.287 RESID 22 (R): C 178.803 178.803 177.788 1.015 RESID 22 (R): CA 58.193 58.193 60.083 -1.890 RESID 22 (R): CB 28.264 28.264 29.820 -1.556 RESID 22 (R): H 8.564 8.564 8.889 -0.325 RESID 23 (E): N 122.771 122.771 118.563 4.208 RESID 23 (E): HA 4.108 4.108 4.041 0.067 RESID 23 (E): C 180.100 180.100 178.462 1.638 RESID 23 (E): CA 59.392 59.392 59.703 -0.311 RESID 23 (E): CB 28.950 28.950 29.265 -0.315 RESID 23 (E): H 8.309 8.309 8.551 -0.242 RESID 24 (E): N 122.272 122.272 117.827 4.445 RESID 24 (E): HA 4.179 4.179 4.263 -0.084 RESID 24 (E): C 179.466 179.466 178.979 0.487 RESID 24 (E): CA 58.237 58.237 57.877 0.360 RESID 24 (E): CB 30.455 30.455 29.439 1.016 RESID 24 (E): H 9.062 9.062 8.860 0.202 RESID 25 (F): N 118.985 118.985 122.432 -3.447 RESID 25 (F): HA 4.050 4.050 4.204 -0.154 RESID 25 (F): C 176.876 176.876 177.147 -0.271 RESID 25 (F): CA 60.766 60.766 60.894 -0.128 RESID 25 (F): CB 40.514 40.514 38.920 1.594 RESID 25 (F): H 8.931 8.931 8.723 0.208 RESID 26 (G): N 103.509 103.509 106.602 -3.093 RESID 26 (G): C 175.475 175.475 175.704 -0.229 RESID 26 (G): CA 47.163 47.163 47.589 -0.426 RESID 26 (G): H 7.891 7.891 8.491 -0.600 RESID 27 (D): N 119.470 119.470 121.274 -1.804 RESID 27 (D): HA 4.545 4.545 4.527 0.018 RESID 27 (D): C 177.555 177.555 178.047 -0.492 RESID 27 (D): CA 56.657 56.657 56.651 0.006 RESID 27 (D): CB 40.521 40.521 40.581 -0.061 RESID 27 (D): H 7.492 7.492 7.562 -0.070 RESID 28 (I): N 119.005 119.005 119.332 -0.327 RESID 28 (I): HA 3.222 3.222 3.442 -0.220 RESID 28 (I): C 178.112 178.112 178.246 -0.134 RESID 28 (I): CA 63.693 63.693 64.350 -0.657 RESID 28 (I): CB 36.967 36.967 37.921 -0.954 RESID 28 (I): H 7.290 7.290 6.933 0.357 RESID 29 (I): N 118.036 118.036 120.259 -2.223 RESID 29 (I): HA 3.792 3.792 3.707 0.085 RESID 29 (I): C 178.396 178.396 177.559 0.837 RESID 29 (I): CA 61.114 61.114 61.896 -0.782 RESID 29 (I): CB 36.103 36.103 37.465 -1.361 RESID 29 (I): H 7.217 7.217 8.176 -0.959 RESID 30 (R): N 120.280 120.280 120.675 -0.395 RESID 30 (R): HA 4.165 4.165 4.004 0.161 RESID 30 (R): C 178.243 178.243 178.738 -0.495 RESID 30 (R): CA 58.528 58.528 59.109 -0.581 RESID 30 (R): CB 29.873 29.873 29.794 0.079 RESID 30 (R): H 7.748 7.748 7.573 0.175 RESID 31 (L): N 119.077 119.077 118.535 0.542 RESID 31 (L): HA 4.211 4.211 4.251 -0.040 RESID 31 (L): C 178.573 178.573 177.884 0.689 RESID 31 (L): CA 56.866 56.866 57.068 -0.202 RESID 31 (L): CB 41.900 41.900 42.300 -0.400 RESID 31 (L): H 7.614 7.614 7.615 -0.001 RESID 32 (T): N 108.038 108.038 106.356 1.682 RESID 32 (T): HA 4.346 4.346 4.545 -0.199 RESID 32 (T): C 175.796 175.796 174.946 0.850 RESID 32 (T): CA 62.532 62.532 61.059 1.473 RESID 32 (T): CB 70.251 70.251 69.618 0.633 RESID 32 (T): H 7.652 7.652 7.705 -0.053 RESID 33 (G): N 109.261 109.261 109.742 -0.481 RESID 33 (G): C 174.020 174.020 174.484 -0.464 RESID 33 (G): CA 45.617 45.617 44.847 0.770 RESID 33 (G): H 7.812 7.812 7.336 0.476 RESID 34 (E): N 120.265 120.265 118.792 1.473 RESID 34 (E): HA 4.264 4.264 4.103 0.161 RESID 34 (E): C 176.124 176.124 177.485 -1.361 RESID 34 (E): CA 56.198 56.198 58.323 -2.125 RESID 34 (E): CB 30.221 30.221 29.639 0.582 RESID 34 (E): H 7.857 7.857 8.468 -0.611 RESID 35 (Q): N 122.159 122.159 116.224 5.935 RESID 35 (Q): HA 4.319 4.319 4.301 0.018 RESID 35 (Q): C 174.957 174.957 174.971 -0.014 RESID 35 (Q): CA 55.489 55.489 55.471 0.018 RESID 35 (Q): CB 27.772 27.772 29.904 -2.132 RESID 35 (Q): H 8.683 8.683 8.120 0.563 RESID 36 (L): N 124.703 124.703 119.790 4.913 RESID 36 (L): HA 4.764 4.764 4.572 0.192 RESID 36 (L): C 177.647 177.647 177.106 0.541 RESID 36 (L): CA 53.868 53.868 53.904 -0.036 RESID 36 (L): CB 44.448 44.448 43.533 0.915 RESID 36 (L): H 7.790 7.790 7.342 0.448 RESID 37 (T): N 114.475 114.475 112.989 1.486 RESID 37 (T): HA 4.485 4.485 4.518 -0.033 RESID 37 (T): C 175.339 175.339 175.312 0.027 RESID 37 (T): CA 60.591 60.591 60.362 0.229 RESID 37 (T): CB 71.227 71.227 70.831 0.396 RESID 37 (T): H 9.146 9.146 9.003 0.143 RESID 38 (D): N 120.839 120.839 120.970 -0.131 RESID 38 (D): HA 4.255 4.255 4.375 -0.120 RESID 38 (D): C 177.870 177.870 178.660 -0.790 RESID 38 (D): CA 57.889 57.889 57.495 0.394 RESID 38 (D): CB 39.895 39.895 40.242 -0.347 RESID 38 (D): H 8.857 8.857 8.823 0.034 RESID 39 (E): N 118.596 118.596 119.604 -1.008 RESID 39 (E): HA 4.120 4.120 4.076 0.044 RESID 39 (E): C 179.052 179.052 178.526 0.526 RESID 39 (E): CA 59.662 59.662 59.235 0.427 RESID 39 (E): CB 28.823 28.823 29.622 -0.799 RESID 39 (E): H 8.389 8.389 8.497 -0.108 RESID 40 (D): N 121.412 121.412 120.559 0.853 RESID 40 (D): HA 4.460 4.460 4.616 -0.156 RESID 40 (D): C 179.307 179.307 178.971 0.336 RESID 40 (D): CA 57.164 57.164 57.280 -0.116 RESID 40 (D): CB 41.229 41.229 40.474 0.755 RESID 40 (D): H 7.768 7.768 7.951 -0.183 RESID 41 (V): N 121.053 121.053 120.025 1.028 RESID 41 (V): HA 3.605 3.605 3.652 -0.047 RESID 41 (V): C 177.685 177.685 177.842 -0.157 RESID 41 (V): CA 67.286 67.286 67.076 0.210 RESID 41 (V): CB 31.498 31.498 31.746 -0.248 RESID 41 (V): H 8.215 8.215 8.095 0.120 RESID 42 (D): N 120.507 120.507 119.910 0.597 RESID 42 (D): HA 4.213 4.213 4.493 -0.280 RESID 42 (D): C 179.444 179.444 179.071 0.373 RESID 42 (D): CA 57.744 57.744 57.587 0.158 RESID 42 (D): CB 40.082 40.082 40.251 -0.169 RESID 42 (D): H 8.527 8.527 7.884 0.643 RESID 43 (E): N 121.091 121.091 120.372 0.719 RESID 43 (E): HA 4.119 4.119 4.095 0.024 RESID 43 (E): C 178.328 178.328 179.238 -0.910 RESID 43 (E): CA 59.264 59.264 59.520 -0.256 RESID 43 (E): CB 29.277 29.277 29.803 -0.526 RESID 43 (E): H 7.758 7.758 8.067 -0.309 RESID 44 (I): N 120.248 120.248 120.677 -0.429 RESID 44 (I): HA 3.957 3.957 3.771 0.186 RESID 44 (I): C 179.412 179.412 177.910 1.502 RESID 44 (I): CA 64.747 64.747 65.343 -0.596 RESID 44 (I): CB 38.919 38.919 38.124 0.795 RESID 44 (I): H 7.934 7.934 8.309 -0.375 RESID 45 (F): N 124.028 124.028 121.231 2.797 RESID 45 (F): HA 3.126 3.126 3.599 -0.473 RESID 45 (F): C 176.732 176.732 177.196 -0.464 RESID 45 (F): CA 62.039 62.039 61.545 0.494 RESID 45 (F): CB 38.562 38.562 38.618 -0.056 RESID 45 (F): H 9.019 9.019 8.454 0.565 RESID 46 (G): N 104.229 104.229 106.499 -2.270 RESID 46 (G): C 176.365 176.365 175.263 1.102 RESID 46 (G): CA 47.055 47.055 46.820 0.235 RESID 46 (G): H 8.219 8.219 8.145 0.074 RESID 47 (D): N 119.686 119.686 120.077 -0.391 RESID 47 (D): HA 4.343 4.343 4.431 -0.088 RESID 47 (D): C 178.101 178.101 177.533 0.568 RESID 47 (D): CA 56.235 56.235 56.311 -0.076 RESID 47 (D): CB 40.558 40.558 40.758 -0.200 RESID 47 (D): H 8.106 8.106 7.988 0.118 RESID 48 (S): N 113.923 113.923 113.225 0.698 RESID 48 (S): HA 4.281 4.281 4.264 0.017 RESID 48 (S): C 173.432 173.432 175.035 -1.603 RESID 48 (S): CA 59.878 59.878 59.940 -0.062 RESID 48 (S): CB 63.709 63.709 63.786 -0.077 RESID 48 (S): H 7.567 7.567 7.867 -0.300 RESID 49 (D): N 121.595 121.595 121.635 -0.040 RESID 49 (D): HA 4.424 4.424 4.461 -0.037 RESID 49 (D): C 177.055 177.055 177.509 -0.454 RESID 49 (D): CA 51.836 51.836 53.374 -1.538 RESID 49 (D): CB 38.427 38.427 39.155 -0.728 RESID 49 (D): H 7.323 7.323 7.651 -0.328 RESID 50 (T): N 119.204 119.204 119.280 -0.076 RESID 50 (T): HA 3.863 3.863 4.050 -0.187 RESID 50 (T): C 176.041 176.041 175.484 0.557 RESID 50 (T): CA 65.351 65.351 65.324 0.027 RESID 50 (T): CB 68.597 68.597 69.004 -0.407 RESID 50 (T): H 7.841 7.841 8.326 -0.485 RESID 51 (D): N 117.233 117.233 118.899 -1.666 RESID 51 (D): HA 4.607 4.607 4.658 -0.051 RESID 51 (D): C 175.994 175.994 174.987 1.007 RESID 51 (D): CA 52.795 52.795 54.352 -1.557 RESID 51 (D): CB 39.098 39.098 40.702 -1.604 RESID 51 (D): H 7.972 7.972 8.297 -0.325 RESID 52 (K): N 113.938 113.938 115.688 -1.750 RESID 52 (K): HA 3.961 3.961 4.084 -0.123 RESID 52 (K): C 176.126 176.126 175.622 0.504 RESID 52 (K): CA 56.238 56.238 57.112 -0.874 RESID 52 (K): CB 28.711 28.711 29.778 -1.067 RESID 52 (K): H 7.729 7.729 7.716 0.013 RESID 53 (N): N 117.127 117.127 116.437 0.690 RESID 53 (N): HA 4.764 4.764 4.754 0.010 RESID 53 (N): C 177.056 177.056 175.667 1.389 RESID 53 (N): CA 51.626 51.626 52.596 -0.970 RESID 53 (N): CB 37.742 37.742 39.219 -1.477 RESID 53 (N): H 8.193 8.193 8.377 -0.184 RESID 54 (G): N 113.327 113.327 108.313 5.014 RESID 54 (G): C 172.983 172.983 173.107 -0.124 RESID 54 (G): CA 45.671 45.671 45.531 0.140 RESID 54 (G): H 10.782 10.782 8.977 1.805 RESID 55 (R): N 115.634 115.634 118.307 -2.673 RESID 55 (R): HA 4.826 4.826 4.825 0.001 RESID 55 (R): C 173.745 173.745 174.773 -1.028 RESID 55 (R): CA 54.044 54.044 54.721 -0.677 RESID 55 (R): CB 33.457 33.457 33.488 -0.031 RESID 55 (R): H 7.501 7.501 7.354 0.147 RESID 56 (I): N 127.446 127.446 124.645 2.801 RESID 56 (I): HA 5.127 5.127 4.377 0.750 RESID 56 (I): C 175.886 175.886 175.178 0.708 RESID 56 (I): CA 58.892 58.892 58.194 0.698 RESID 56 (I): CB 36.907 36.907 38.217 -1.310 RESID 56 (I): H 9.592 9.592 9.097 0.495 RESID 57 (D): N 129.499 129.499 128.004 1.495 RESID 57 (D): HA 5.185 5.185 4.952 0.233 RESID 57 (D): C 175.630 175.630 176.865 -1.235 RESID 57 (D): CA 52.329 52.329 52.996 -0.667 RESID 57 (D): CB 42.175 42.175 41.943 0.232 RESID 57 (D): H 9.267 9.267 8.597 0.670 RESID 58 (F): N 118.391 118.391 119.111 -0.720 RESID 58 (F): HA 3.761 3.761 4.127 -0.366 RESID 58 (F): C 176.306 176.306 176.446 -0.140 RESID 58 (F): CA 61.806 61.806 61.262 0.544 RESID 58 (F): CB 38.539 38.539 39.166 -0.627 RESID 58 (F): H 8.799 8.799 8.911 -0.112 RESID 59 (D): N 118.077 118.077 118.816 -0.739 RESID 59 (D): HA 4.167 4.167 4.254 -0.087 RESID 59 (D): C 179.808 179.808 179.237 0.571 RESID 59 (D): CA 57.781 57.781 57.819 -0.038 RESID 59 (D): CB 41.399 41.399 39.929 1.470 RESID 59 (D): H 7.930 7.930 8.595 -0.665 RESID 60 (E): N 117.047 117.047 119.350 -2.303 RESID 60 (E): HA 3.967 3.967 4.143 -0.176 RESID 60 (E): C 180.287 180.287 178.802 1.485 RESID 60 (E): CA 58.326 58.326 58.321 0.005 RESID 60 (E): CB 29.925 29.925 29.467 0.458 RESID 60 (E): H 7.331 7.331 8.805 -1.474 RESID 61 (F): N 124.075 124.075 122.421 1.654 RESID 61 (F): HA 4.155 4.155 4.253 -0.098 RESID 61 (F): C 176.012 176.012 177.144 -1.132 RESID 61 (F): CA 61.100 61.100 61.506 -0.406 RESID 61 (F): CB 39.493 39.493 39.164 0.329 RESID 61 (F): H 9.079 9.079 8.298 0.781 RESID 62 (L): N 119.964 119.964 118.604 1.360 RESID 62 (L): HA 3.501 3.501 3.577 -0.076 RESID 62 (L): C 179.855 179.855 178.909 0.946 RESID 62 (L): CA 58.109 58.109 57.995 0.114 RESID 62 (L): CB 40.495 40.495 41.258 -0.763 RESID 62 (L): H 8.416 8.416 8.433 -0.017 RESID 63 (K): N 121.221 121.221 118.843 2.378 RESID 63 (K): HA 4.060 4.060 4.159 -0.099 RESID 63 (K): C 178.875 178.875 179.405 -0.530 RESID 63 (K): CA 58.288 58.288 59.154 -0.866 RESID 63 (K): CB 31.683 31.683 32.325 -0.642 RESID 63 (K): H 8.804 8.804 7.287 1.517 RESID 64 (M): N 119.896 119.896 119.314 0.582 RESID 64 (M): HA 4.108 4.108 4.054 0.054 RESID 64 (M): C 178.427 178.427 178.609 -0.182 RESID 64 (M): CA 58.374 58.374 59.136 -0.762 RESID 64 (M): CB 32.200 32.200 32.733 -0.533 RESID 64 (M): H 7.895 7.895 7.937 -0.042 RESID 65 (M): N 116.299 116.299 116.216 0.083 RESID 65 (M): HA 4.337 4.337 4.146 0.191 RESID 65 (M): C 178.184 178.184 178.278 -0.094 RESID 65 (M): CA 55.118 55.118 55.606 -0.488 RESID 65 (M): CB 30.790 30.790 30.550 0.240 RESID 65 (M): H 7.859 7.859 8.126 -0.267 RESID 66 (E): N 119.624 119.624 121.641 -2.017 RESID 66 (E): HA 4.091 4.091 3.999 0.092 RESID 66 (E): C 177.017 177.017 178.532 -1.515 RESID 66 (E): CA 58.092 58.092 58.890 -0.798 RESID 66 (E): CB 29.619 29.619 29.535 0.084 RESID 66 (E): H 7.568 7.568 8.267 -0.699 RESID 67 (N): N 116.153 116.153 116.190 -0.037 RESID 67 (N): HA 4.776 4.776 4.499 0.277 RESID 67 (N): C 175.231 175.231 177.229 -1.998 RESID 67 (N): CA 53.440 53.440 55.014 -1.574 RESID 67 (N): CB 39.284 39.284 38.726 0.558 RESID 67 (N): H 7.819 7.819 7.854 -0.035 RESID 68 (V): N 119.217 119.217 118.324 0.893 RESID 68 (V): HA 4.147 4.147 3.766 0.381 RESID 68 (V): C 175.101 175.101 176.321 -1.220 RESID 68 (V): CA 62.576 62.576 64.246 -1.670 RESID 68 (V): CB 32.250 32.250 32.001 0.249 RESID 68 (V): H 7.641 7.641 7.565 0.076 N HA C CA CB H RESID 3 (E): 3.125 0.005 -0.067 -0.051 -0.019 -0.193 RESID 4 (E): 1.404 -0.077 0.608 0.391 -0.375 0.275 RESID 5 (L): 0.481 -0.075 0.191 0.691 -0.196 -0.030 RESID 6 (S): -0.263 0.066 -0.003 -0.300 -0.468 -0.268 RESID 7 (E): 0.413 -0.022 -0.751 -0.189 -0.709 0.013 RESID 8 (C): -1.107 -0.195 -1.453 -1.602 -0.621 0.162 RESID 9 (F): -1.644 -0.106 -1.236 0.078 0.578 -0.398 RESID 10 (R): -2.695 0.057 0.383 -0.205 -0.213 0.096 RESID 11 (I): -0.299 -0.080 0.642 -0.695 -0.743 -0.060 RESID 12 (F): 0.936 0.182 0.105 -0.364 -0.119 -0.381 RESID 13 (D): 0.039 0.028 0.869 -0.452 -1.236 -0.171 RESID 14 (K): 1.945 -0.056 0.734 0.585 0.528 -0.228 RESID 15 (D): -1.124 -0.014 1.513 -1.361 -1.654 -0.276 RESID 16 (G): 1.369 ----- -0.041 1.411 ----- 0.115 RESID 17 (N): -0.336 0.018 -0.453 -0.781 -1.416 -0.464 RESID 18 (G): 4.244 ----- -0.899 -0.542 ----- 1.730 RESID 19 (F): 0.137 -0.021 0.495 0.126 1.659 0.700 RESID 20 (I): 3.654 0.607 0.332 -0.645 -0.488 0.928 RESID 21 (D): 2.349 -0.136 -1.594 -0.531 -0.337 0.630 RESID 22 (R): -3.283 -0.287 1.015 -1.890 -1.556 -0.325 RESID 23 (E): 4.208 0.067 1.638 -0.311 -0.315 -0.242 RESID 24 (E): 4.445 -0.084 0.487 0.360 1.016 0.202 RESID 25 (F): -3.447 -0.154 -0.271 -0.128 1.594 0.208 RESID 26 (G): -3.093 ----- -0.229 -0.426 ----- -0.600 RESID 27 (D): -1.804 0.018 -0.492 0.006 -0.061 -0.070 RESID 28 (I): -0.327 -0.220 -0.134 -0.657 -0.954 0.357 RESID 29 (I): -2.223 0.085 0.837 -0.782 -1.361 -0.959 RESID 30 (R): -0.395 0.161 -0.495 -0.581 0.079 0.175 RESID 31 (L): 0.542 -0.040 0.689 -0.202 -0.400 -0.001 RESID 32 (T): 1.682 -0.199 0.850 1.473 0.633 -0.053 RESID 33 (G): -0.481 ----- -0.464 0.770 ----- 0.476 RESID 34 (E): 1.473 0.161 -1.361 -2.125 0.582 -0.611 RESID 35 (Q): 5.935 0.018 -0.014 0.018 -2.132 0.563 RESID 36 (L): 4.913 0.192 0.541 -0.036 0.915 0.448 RESID 37 (T): 1.486 -0.033 0.027 0.229 0.396 0.143 RESID 38 (D): -0.131 -0.120 -0.790 0.394 -0.347 0.034 RESID 39 (E): -1.008 0.044 0.526 0.427 -0.799 -0.108 RESID 40 (D): 0.853 -0.156 0.336 -0.116 0.755 -0.183 RESID 41 (V): 1.028 -0.047 -0.157 0.210 -0.248 0.120 RESID 42 (D): 0.597 -0.280 0.373 0.158 -0.169 0.643 RESID 43 (E): 0.719 0.024 -0.910 -0.256 -0.526 -0.309 RESID 44 (I): -0.429 0.186 1.502 -0.596 0.795 -0.375 RESID 45 (F): 2.797 -0.473 -0.464 0.494 -0.056 0.565 RESID 46 (G): -2.270 ----- 1.102 0.235 ----- 0.074 RESID 47 (D): -0.391 -0.088 0.568 -0.076 -0.200 0.118 RESID 48 (S): 0.698 0.017 -1.603 -0.062 -0.077 -0.300 RESID 49 (D): -0.040 -0.037 -0.454 -1.538 -0.728 -0.328 RESID 50 (T): -0.076 -0.187 0.557 0.027 -0.407 -0.485 RESID 51 (D): -1.666 -0.051 1.007 -1.557 -1.604 -0.325 RESID 52 (K): -1.750 -0.123 0.504 -0.874 -1.067 0.013 RESID 53 (N): 0.690 0.010 1.389 -0.970 -1.477 -0.184 RESID 54 (G): 5.014 ----- -0.124 0.140 ----- 1.805 RESID 55 (R): -2.673 0.001 -1.028 -0.677 -0.031 0.147 RESID 56 (I): 2.801 0.750 0.708 0.698 -1.310 0.495 RESID 57 (D): 1.495 0.233 -1.235 -0.667 0.232 0.670 RESID 58 (F): -0.720 -0.366 -0.140 0.544 -0.627 -0.112 RESID 59 (D): -0.739 -0.087 0.571 -0.038 1.470 -0.665 RESID 60 (E): -2.303 -0.176 1.485 0.005 0.458 -1.474 RESID 61 (F): 1.654 -0.098 -1.132 -0.406 0.329 0.781 RESID 62 (L): 1.360 -0.076 0.946 0.114 -0.763 -0.017 RESID 63 (K): 2.378 -0.099 -0.530 -0.866 -0.642 1.517 RESID 64 (M): 0.582 0.054 -0.182 -0.762 -0.533 -0.042 RESID 65 (M): 0.083 0.191 -0.094 -0.488 0.240 -0.267 RESID 66 (E): -2.017 0.092 -1.515 -0.798 0.084 -0.699 RESID 67 (N): -0.037 0.277 -1.998 -1.574 0.558 -0.035 RESID 68 (V): 0.893 0.381 -1.220 -1.670 0.249 0.076 DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 67 Average Difference: -0.433 +/- 2.094 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 73 Average Difference: -0.030 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 67 Average Difference: -0.007 +/- 0.870 ppm DATA CS_STAT_INFO CA RMS: 0.770 ppm Count: 67 Average Difference: 0.287 +/- 0.720 ppm DATA CS_STAT_INFO CB RMS: 0.836 ppm Count: 61 Average Difference: 0.232 +/- 0.810 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 67 Average Difference: -0.044 +/- 0.551 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.756 -0.452 RESID 2 (E): HA 4.059 4.059 4.194 -0.135 RESID 2 (E): C 178.560 178.560 178.367 0.193 RESID 2 (E): CA 59.898 59.898 59.214 0.684 RESID 2 (E): CB 29.215 29.215 29.642 -0.427 RESID 2 (E): H 8.881 8.881 8.797 0.084 RESID 3 (E): N 120.033 120.033 119.709 0.324 RESID 3 (E): HA 4.155 4.155 4.122 0.033 RESID 3 (E): C 179.048 179.048 179.067 -0.019 RESID 3 (E): CA 59.270 59.270 59.830 -0.560 RESID 3 (E): CB 29.343 29.343 29.198 0.145 RESID 3 (E): H 8.528 8.528 8.778 -0.250 RESID 4 (E): N 120.958 120.958 119.366 1.592 RESID 4 (E): HA 4.176 4.176 4.145 0.031 RESID 4 (E): C 179.840 179.840 179.097 0.743 RESID 4 (E): CA 58.953 58.953 59.225 -0.272 RESID 4 (E): CB 29.586 29.586 29.511 0.075 RESID 4 (E): H 8.101 8.101 8.451 -0.350 RESID 5 (L): N 120.900 120.900 120.341 0.559 RESID 5 (L): HA 4.395 4.395 4.274 0.121 RESID 5 (L): C 179.432 179.432 179.259 0.173 RESID 5 (L): CA 57.940 57.940 57.882 0.058 RESID 5 (L): CB 41.647 41.647 41.854 -0.207 RESID 5 (L): H 8.570 8.570 8.305 0.265 RESID 6 (S): N 116.354 116.354 116.553 -0.199 RESID 6 (S): HA 4.261 4.261 4.428 -0.167 RESID 6 (S): C 176.745 176.745 176.837 -0.092 RESID 6 (S): CA 61.992 61.992 62.327 -0.335 RESID 6 (S): CB 62.341 62.341 62.964 -0.623 RESID 6 (S): H 8.604 8.604 8.520 0.084 RESID 7 (E): N 122.072 122.072 122.204 -0.132 RESID 7 (E): HA 4.190 4.190 4.063 0.127 RESID 7 (E): C 178.189 178.189 178.976 -0.787 RESID 7 (E): CA 58.831 58.831 59.374 -0.543 RESID 7 (E): CB 28.965 28.965 29.620 -0.655 RESID 7 (E): H 7.720 7.720 7.784 -0.064 RESID 8 (C): N 117.904 117.904 117.997 -0.093 RESID 8 (C): HA 4.053 4.053 3.688 0.365 RESID 8 (C): C 175.681 175.681 176.577 -0.896 RESID 8 (C): CA 62.437 62.437 63.441 -1.004 RESID 8 (C): CB 26.416 26.416 26.567 -0.151 RESID 8 (C): H 8.019 8.019 8.168 -0.149 RESID 9 (F): N 119.590 119.590 121.600 -2.010 RESID 9 (F): HA 3.351 3.351 3.338 0.013 RESID 9 (F): C 175.681 175.681 176.850 -1.169 RESID 9 (F): CA 62.181 62.181 61.941 0.240 RESID 9 (F): CB 39.277 39.277 38.568 0.709 RESID 9 (F): H 8.427 8.427 8.561 -0.134 RESID 10 (R): N 114.910 114.910 117.471 -2.561 RESID 10 (R): HA 3.953 3.953 3.793 0.160 RESID 10 (R): C 178.486 178.486 178.207 0.279 RESID 10 (R): CA 58.967 58.967 59.158 -0.191 RESID 10 (R): CB 29.948 29.948 30.268 -0.320 RESID 10 (R): H 7.558 7.558 7.774 -0.216 RESID 11 (I): N 118.349 118.349 118.498 -0.149 RESID 11 (I): HA 3.582 3.582 3.711 -0.129 RESID 11 (I): C 178.112 178.112 177.500 0.612 RESID 11 (I): CA 63.622 63.622 64.335 -0.713 RESID 11 (I): CB 37.340 37.340 38.175 -0.835 RESID 11 (I): H 7.592 7.592 7.589 0.003 RESID 12 (F): N 116.960 116.960 115.700 1.260 RESID 12 (F): HA 4.477 4.477 4.284 0.193 RESID 12 (F): C 176.714 176.714 176.744 -0.030 RESID 12 (F): CA 58.669 58.669 56.741 1.928 RESID 12 (F): CB 39.165 39.165 38.708 0.457 RESID 12 (F): H 7.554 7.554 7.797 -0.243 RESID 13 (D): N 119.667 119.667 119.276 0.391 RESID 13 (D): HA 4.474 4.474 4.749 -0.275 RESID 13 (D): C 176.772 176.772 176.310 0.462 RESID 13 (D): CA 52.106 52.106 52.782 -0.676 RESID 13 (D): CB 37.794 37.794 38.821 -1.027 RESID 13 (D): H 7.725 7.725 7.804 -0.079 RESID 14 (K): N 125.111 125.111 122.580 2.531 RESID 14 (K): HA 3.933 3.933 4.031 -0.098 RESID 14 (K): C 178.180 178.180 177.970 0.210 RESID 14 (K): CA 59.277 59.277 58.334 0.943 RESID 14 (K): CB 32.988 32.988 32.531 0.457 RESID 14 (K): H 7.577 7.577 7.985 -0.408 RESID 15 (D): N 114.010 114.010 117.680 -3.670 RESID 15 (D): HA 4.588 4.588 4.468 0.120 RESID 15 (D): C 177.680 177.680 177.238 0.442 RESID 15 (D): CA 52.565 52.565 55.447 -2.882 RESID 15 (D): CB 39.322 39.322 41.248 -1.926 RESID 15 (D): H 8.032 8.032 8.539 -0.507 RESID 16 (G): N 109.187 109.187 106.270 2.917 RESID 16 (G): C 175.043 175.043 174.785 0.258 RESID 16 (G): CA 47.001 47.001 45.173 1.828 RESID 16 (G): H 7.713 7.713 8.274 -0.561 RESID 17 (N): N 118.569 118.569 118.748 -0.179 RESID 17 (N): HA 4.600 4.600 4.603 -0.003 RESID 17 (N): C 176.026 176.026 175.912 0.114 RESID 17 (N): CA 52.265 52.265 52.671 -0.406 RESID 17 (N): CB 37.340 37.340 38.587 -1.247 RESID 17 (N): H 8.118 8.118 8.104 0.014 RESID 18 (G): N 112.477 112.477 107.981 4.496 RESID 18 (G): C 172.479 172.479 173.342 -0.863 RESID 18 (G): CA 45.110 45.110 45.284 -0.174 RESID 18 (G): H 10.596 10.596 8.594 2.002 RESID 19 (F): N 113.792 113.792 112.551 1.241 RESID 19 (F): HA 5.291 5.291 5.214 0.077 RESID 19 (F): C 173.646 173.646 172.978 0.668 RESID 19 (F): CA 55.516 55.516 56.543 -1.027 RESID 19 (F): CB 43.196 43.196 40.465 2.731 RESID 19 (F): H 7.500 7.500 7.806 -0.306 RESID 20 (I): N 126.629 126.629 121.798 4.831 RESID 20 (I): HA 5.051 5.051 4.810 0.241 RESID 20 (I): C 175.764 175.764 176.090 -0.326 RESID 20 (I): CA 58.933 58.933 59.685 -0.752 RESID 20 (I): CB 37.846 37.846 37.330 0.516 RESID 20 (I): H 9.988 9.988 9.069 0.919 RESID 21 (D): N 129.797 129.797 128.311 1.486 RESID 21 (D): HA 5.124 5.124 5.183 -0.059 RESID 21 (D): C 175.686 175.686 177.313 -1.627 RESID 21 (D): CA 52.214 52.214 53.313 -1.099 RESID 21 (D): CB 41.907 41.907 43.716 -1.809 RESID 21 (D): H 9.322 9.322 9.084 0.238 RESID 22 (R): N 118.041 118.041 122.853 -4.812 RESID 22 (R): HA 3.359 3.359 3.034 0.325 RESID 22 (R): C 178.803 178.803 178.030 0.773 RESID 22 (R): CA 58.193 58.193 60.017 -1.824 RESID 22 (R): CB 28.264 28.264 29.770 -1.506 RESID 22 (R): H 8.564 8.564 8.829 -0.265 RESID 23 (E): N 122.771 122.771 118.439 4.332 RESID 23 (E): HA 4.108 4.108 3.976 0.132 RESID 23 (E): C 180.100 180.100 178.561 1.539 RESID 23 (E): CA 59.392 59.392 59.777 -0.385 RESID 23 (E): CB 28.950 28.950 28.755 0.195 RESID 23 (E): H 8.309 8.309 8.662 -0.353 RESID 24 (E): N 122.272 122.272 119.724 2.548 RESID 24 (E): HA 4.179 4.179 4.061 0.118 RESID 24 (E): C 179.466 179.466 178.802 0.664 RESID 24 (E): CA 58.237 58.237 58.985 -0.748 RESID 24 (E): CB 30.455 30.455 29.500 0.955 RESID 24 (E): H 9.062 9.062 8.313 0.749 RESID 25 (F): N 118.985 118.985 121.149 -2.164 RESID 25 (F): HA 4.050 4.050 4.271 -0.221 RESID 25 (F): C 176.876 176.876 177.125 -0.249 RESID 25 (F): CA 60.766 60.766 60.696 0.070 RESID 25 (F): CB 40.514 40.514 39.082 1.432 RESID 25 (F): H 8.931 8.931 8.605 0.326 RESID 26 (G): N 103.509 103.509 107.312 -3.803 RESID 26 (G): C 175.475 175.475 175.747 -0.272 RESID 26 (G): CA 47.163 47.163 47.441 -0.278 RESID 26 (G): H 7.891 7.891 8.443 -0.552 RESID 27 (D): N 119.470 119.470 122.510 -3.040 RESID 27 (D): HA 4.545 4.545 4.399 0.146 RESID 27 (D): C 177.555 177.555 178.595 -1.040 RESID 27 (D): CA 56.657 56.657 56.829 -0.172 RESID 27 (D): CB 40.521 40.521 40.392 0.129 RESID 27 (D): H 7.492 7.492 7.635 -0.143 RESID 28 (I): N 119.005 119.005 120.709 -1.704 RESID 28 (I): HA 3.222 3.222 3.146 0.076 RESID 28 (I): C 178.112 178.112 177.583 0.529 RESID 28 (I): CA 63.693 63.693 65.101 -1.408 RESID 28 (I): CB 36.967 36.967 37.609 -0.642 RESID 28 (I): H 7.290 7.290 7.537 -0.247 RESID 29 (I): N 118.036 118.036 119.626 -1.590 RESID 29 (I): HA 3.792 3.792 3.576 0.216 RESID 29 (I): C 178.396 178.396 178.596 -0.200 RESID 29 (I): CA 61.114 61.114 64.829 -3.715 RESID 29 (I): CB 36.103 36.103 37.480 -1.377 RESID 29 (I): H 7.217 7.217 7.629 -0.412 RESID 30 (R): N 120.280 120.280 118.301 1.979 RESID 30 (R): HA 4.165 4.165 3.974 0.191 RESID 30 (R): C 178.243 178.243 177.887 0.356 RESID 30 (R): CA 58.528 58.528 58.842 -0.314 RESID 30 (R): CB 29.873 29.873 30.093 -0.220 RESID 30 (R): H 7.748 7.748 7.979 -0.231 RESID 31 (L): N 119.077 119.077 118.733 0.344 RESID 31 (L): HA 4.211 4.211 4.253 -0.042 RESID 31 (L): C 178.573 178.573 177.943 0.630 RESID 31 (L): CA 56.866 56.866 57.316 -0.450 RESID 31 (L): CB 41.900 41.900 43.029 -1.129 RESID 31 (L): H 7.614 7.614 7.671 -0.057 RESID 32 (T): N 108.038 108.038 105.577 2.461 RESID 32 (T): HA 4.346 4.346 4.498 -0.152 RESID 32 (T): C 175.796 175.796 175.838 -0.042 RESID 32 (T): CA 62.532 62.532 62.111 0.421 RESID 32 (T): CB 70.251 70.251 70.550 -0.299 RESID 32 (T): H 7.652 7.652 8.009 -0.357 RESID 33 (G): N 109.261 109.261 110.892 -1.631 RESID 33 (G): C 174.020 174.020 174.466 -0.446 RESID 33 (G): CA 45.617 45.617 44.320 1.297 RESID 33 (G): H 7.812 7.812 7.952 -0.140 RESID 34 (E): N 120.265 120.265 121.477 -1.212 RESID 34 (E): HA 4.264 4.264 4.002 0.262 RESID 34 (E): C 176.124 176.124 177.589 -1.465 RESID 34 (E): CA 56.198 56.198 58.850 -2.652 RESID 34 (E): CB 30.221 30.221 29.461 0.760 RESID 34 (E): H 7.857 7.857 7.712 0.145 RESID 35 (Q): N 122.159 122.159 115.852 6.307 RESID 35 (Q): HA 4.319 4.319 4.154 0.165 RESID 35 (Q): C 174.957 174.957 176.656 -1.699 RESID 35 (Q): CA 55.489 55.489 56.414 -0.925 RESID 35 (Q): CB 27.772 27.772 29.338 -1.566 RESID 35 (Q): H 8.683 8.683 8.145 0.538 RESID 36 (L): N 124.703 124.703 119.394 5.309 RESID 36 (L): HA 4.764 4.764 4.530 0.234 RESID 36 (L): C 177.647 177.647 176.833 0.814 RESID 36 (L): CA 53.868 53.868 53.944 -0.076 RESID 36 (L): CB 44.448 44.448 43.562 0.886 RESID 36 (L): H 7.790 7.790 7.372 0.418 RESID 37 (T): N 114.475 114.475 111.608 2.867 RESID 37 (T): HA 4.485 4.485 4.515 -0.030 RESID 37 (T): C 175.339 175.339 175.166 0.173 RESID 37 (T): CA 60.591 60.591 60.076 0.515 RESID 37 (T): CB 71.227 71.227 70.761 0.466 RESID 37 (T): H 9.146 9.146 8.901 0.245 RESID 38 (D): N 120.839 120.839 119.483 1.356 RESID 38 (D): HA 4.255 4.255 4.426 -0.171 RESID 38 (D): C 177.870 177.870 178.253 -0.383 RESID 38 (D): CA 57.889 57.889 56.823 1.066 RESID 38 (D): CB 39.895 39.895 40.484 -0.589 RESID 38 (D): H 8.857 8.857 8.716 0.141 RESID 39 (E): N 118.596 118.596 119.186 -0.590 RESID 39 (E): HA 4.120 4.120 4.119 0.001 RESID 39 (E): C 179.052 179.052 178.047 1.005 RESID 39 (E): CA 59.662 59.662 58.743 0.919 RESID 39 (E): CB 28.823 28.823 29.604 -0.781 RESID 39 (E): H 8.389 8.389 7.942 0.447 RESID 40 (D): N 121.412 121.412 119.855 1.557 RESID 40 (D): HA 4.460 4.460 4.510 -0.050 RESID 40 (D): C 179.307 179.307 178.584 0.723 RESID 40 (D): CA 57.164 57.164 56.927 0.237 RESID 40 (D): CB 41.229 41.229 40.417 0.812 RESID 40 (D): H 7.768 7.768 7.929 -0.161 RESID 41 (V): N 121.053 121.053 119.937 1.116 RESID 41 (V): HA 3.605 3.605 3.752 -0.147 RESID 41 (V): C 177.685 177.685 177.678 0.007 RESID 41 (V): CA 67.286 67.286 67.168 0.118 RESID 41 (V): CB 31.498 31.498 31.696 -0.198 RESID 41 (V): H 8.215 8.215 7.316 0.898 RESID 42 (D): N 120.507 120.507 119.112 1.395 RESID 42 (D): HA 4.213 4.213 4.560 -0.347 RESID 42 (D): C 179.444 179.444 179.072 0.372 RESID 42 (D): CA 57.744 57.744 57.492 0.252 RESID 42 (D): CB 40.082 40.082 40.247 -0.165 RESID 42 (D): H 8.527 8.527 8.140 0.387 RESID 43 (E): N 121.091 121.091 120.307 0.784 RESID 43 (E): HA 4.119 4.119 4.134 -0.015 RESID 43 (E): C 178.328 178.328 179.331 -1.003 RESID 43 (E): CA 59.264 59.264 59.505 -0.241 RESID 43 (E): CB 29.277 29.277 29.913 -0.636 RESID 43 (E): H 7.758 7.758 7.554 0.204 RESID 44 (I): N 120.248 120.248 120.355 -0.107 RESID 44 (I): HA 3.957 3.957 3.839 0.118 RESID 44 (I): C 179.412 179.412 177.848 1.564 RESID 44 (I): CA 64.747 64.747 64.922 -0.175 RESID 44 (I): CB 38.919 38.919 38.267 0.652 RESID 44 (I): H 7.934 7.934 8.428 -0.494 RESID 45 (F): N 124.028 124.028 120.915 3.113 RESID 45 (F): HA 3.126 3.126 3.497 -0.371 RESID 45 (F): C 176.732 176.732 177.381 -0.649 RESID 45 (F): CA 62.039 62.039 61.836 0.203 RESID 45 (F): CB 38.562 38.562 38.690 -0.128 RESID 45 (F): H 9.019 9.019 8.582 0.437 RESID 46 (G): N 104.229 104.229 105.972 -1.743 RESID 46 (G): C 176.365 176.365 175.231 1.134 RESID 46 (G): CA 47.055 47.055 46.799 0.256 RESID 46 (G): H 8.219 8.219 8.016 0.203 RESID 47 (D): N 119.686 119.686 119.966 -0.280 RESID 47 (D): HA 4.343 4.343 4.481 -0.138 RESID 47 (D): C 178.101 178.101 177.516 0.585 RESID 47 (D): CA 56.235 56.235 56.031 0.204 RESID 47 (D): CB 40.558 40.558 40.771 -0.213 RESID 47 (D): H 8.106 8.106 7.612 0.494 RESID 48 (S): N 113.923 113.923 112.628 1.295 RESID 48 (S): HA 4.281 4.281 4.258 0.023 RESID 48 (S): C 173.432 173.432 174.300 -0.868 RESID 48 (S): CA 59.878 59.878 60.374 -0.496 RESID 48 (S): CB 63.709 63.709 63.650 0.059 RESID 48 (S): H 7.567 7.567 7.845 -0.278 RESID 49 (D): N 121.595 121.595 121.760 -0.165 RESID 49 (D): HA 4.424 4.424 4.636 -0.212 RESID 49 (D): C 177.055 177.055 176.738 0.317 RESID 49 (D): CA 51.836 51.836 53.185 -1.349 RESID 49 (D): CB 38.427 38.427 39.397 -0.970 RESID 49 (D): H 7.323 7.323 7.551 -0.228 RESID 50 (T): N 119.204 119.204 115.525 3.679 RESID 50 (T): HA 3.863 3.863 4.196 -0.333 RESID 50 (T): C 176.041 176.041 175.802 0.239 RESID 50 (T): CA 65.351 65.351 63.801 1.550 RESID 50 (T): CB 68.597 68.597 69.148 -0.551 RESID 50 (T): H 7.841 7.841 8.100 -0.259 RESID 51 (D): N 117.233 117.233 120.975 -3.742 RESID 51 (D): HA 4.607 4.607 4.677 -0.070 RESID 51 (D): C 175.994 175.994 175.184 0.810 RESID 51 (D): CA 52.795 52.795 54.516 -1.721 RESID 51 (D): CB 39.098 39.098 40.711 -1.613 RESID 51 (D): H 7.972 7.972 8.252 -0.280 RESID 52 (K): N 113.938 113.938 115.499 -1.561 RESID 52 (K): HA 3.961 3.961 4.009 -0.048 RESID 52 (K): C 176.126 176.126 175.626 0.500 RESID 52 (K): CA 56.238 56.238 57.152 -0.914 RESID 52 (K): CB 28.711 28.711 29.480 -0.769 RESID 52 (K): H 7.729 7.729 7.813 -0.084 RESID 53 (N): N 117.127 117.127 116.588 0.539 RESID 53 (N): HA 4.764 4.764 4.737 0.027 RESID 53 (N): C 177.056 177.056 175.813 1.243 RESID 53 (N): CA 51.626 51.626 52.467 -0.841 RESID 53 (N): CB 37.742 37.742 39.057 -1.315 RESID 53 (N): H 8.193 8.193 8.380 -0.187 RESID 54 (G): N 113.327 113.327 109.287 4.040 RESID 54 (G): C 172.983 172.983 172.911 0.072 RESID 54 (G): CA 45.671 45.671 45.670 0.001 RESID 54 (G): H 10.782 10.782 8.826 1.956 RESID 55 (R): N 115.634 115.634 115.433 0.201 RESID 55 (R): HA 4.826 4.826 4.902 -0.076 RESID 55 (R): C 173.745 173.745 173.991 -0.246 RESID 55 (R): CA 54.044 54.044 54.842 -0.798 RESID 55 (R): CB 33.457 33.457 32.581 0.876 RESID 55 (R): H 7.501 7.501 8.147 -0.646 RESID 56 (I): N 127.446 127.446 122.331 5.115 RESID 56 (I): HA 5.127 5.127 4.776 0.351 RESID 56 (I): C 175.886 175.886 175.176 0.710 RESID 56 (I): CA 58.892 58.892 60.498 -1.606 RESID 56 (I): CB 36.907 36.907 39.359 -2.452 RESID 56 (I): H 9.592 9.592 8.957 0.635 RESID 57 (D): N 129.499 129.499 128.150 1.349 RESID 57 (D): HA 5.185 5.185 4.983 0.202 RESID 57 (D): C 175.630 175.630 177.059 -1.429 RESID 57 (D): CA 52.329 52.329 53.219 -0.890 RESID 57 (D): CB 42.175 42.175 43.169 -0.994 RESID 57 (D): H 9.267 9.267 8.958 0.309 RESID 58 (F): N 118.391 118.391 121.436 -3.045 RESID 58 (F): HA 3.761 3.761 3.712 0.049 RESID 58 (F): C 176.306 176.306 176.541 -0.235 RESID 58 (F): CA 61.806 61.806 62.107 -0.301 RESID 58 (F): CB 38.539 38.539 38.883 -0.344 RESID 58 (F): H 8.799 8.799 9.058 -0.259 RESID 59 (D): N 118.077 118.077 116.767 1.310 RESID 59 (D): HA 4.167 4.167 4.270 -0.103 RESID 59 (D): C 179.808 179.808 178.888 0.920 RESID 59 (D): CA 57.781 57.781 57.914 -0.133 RESID 59 (D): CB 41.399 41.399 39.786 1.613 RESID 59 (D): H 7.930 7.930 8.733 -0.803 RESID 60 (E): N 117.047 117.047 119.889 -2.842 RESID 60 (E): HA 3.967 3.967 4.079 -0.112 RESID 60 (E): C 180.287 180.287 178.640 1.647 RESID 60 (E): CA 58.326 58.326 58.825 -0.499 RESID 60 (E): CB 29.925 29.925 29.537 0.388 RESID 60 (E): H 7.331 7.331 8.206 -0.875 RESID 61 (F): N 124.075 124.075 121.956 2.119 RESID 61 (F): HA 4.155 4.155 4.247 -0.092 RESID 61 (F): C 176.012 176.012 176.931 -0.919 RESID 61 (F): CA 61.100 61.100 61.553 -0.454 RESID 61 (F): CB 39.493 39.493 39.321 0.172 RESID 61 (F): H 9.079 9.079 8.470 0.609 RESID 62 (L): N 119.964 119.964 119.172 0.792 RESID 62 (L): HA 3.501 3.501 3.771 -0.270 RESID 62 (L): C 179.855 179.855 178.744 1.111 RESID 62 (L): CA 58.109 58.109 57.918 0.191 RESID 62 (L): CB 40.495 40.495 41.165 -0.670 RESID 62 (L): H 8.416 8.416 8.161 0.255 RESID 63 (K): N 121.221 121.221 117.035 4.186 RESID 63 (K): HA 4.060 4.060 4.065 -0.005 RESID 63 (K): C 178.875 178.875 178.952 -0.077 RESID 63 (K): CA 58.288 58.288 58.585 -0.297 RESID 63 (K): CB 31.683 31.683 32.409 -0.726 RESID 63 (K): H 8.804 8.804 7.287 1.517 RESID 64 (M): N 119.896 119.896 121.102 -1.206 RESID 64 (M): HA 4.108 4.108 4.147 -0.039 RESID 64 (M): C 178.427 178.427 177.323 1.104 RESID 64 (M): CA 58.374 58.374 58.004 0.370 RESID 64 (M): CB 32.200 32.200 32.553 -0.353 RESID 64 (M): H 7.895 7.895 8.052 -0.157 RESID 65 (M): N 116.299 116.299 115.596 0.703 RESID 65 (M): HA 4.337 4.337 4.348 -0.011 RESID 65 (M): C 178.184 178.184 177.296 0.888 RESID 65 (M): CA 55.118 55.118 56.021 -0.903 RESID 65 (M): CB 30.790 30.790 31.367 -0.577 RESID 65 (M): H 7.859 7.859 7.732 0.127 RESID 66 (E): N 119.624 119.624 117.412 2.212 RESID 66 (E): HA 4.091 4.091 4.085 0.006 RESID 66 (E): C 177.017 177.017 177.548 -0.531 RESID 66 (E): CA 58.092 58.092 58.227 -0.135 RESID 66 (E): CB 29.619 29.619 29.502 0.117 RESID 66 (E): H 7.568 7.568 7.733 -0.165 RESID 67 (N): N 116.153 116.153 115.504 0.649 RESID 67 (N): HA 4.776 4.776 4.785 -0.009 RESID 67 (N): C 175.231 175.231 175.080 0.151 RESID 67 (N): CA 53.440 53.440 53.933 -0.493 RESID 67 (N): CB 39.284 39.284 40.074 -0.790 RESID 67 (N): H 7.819 7.819 7.719 0.100 RESID 68 (V): N 119.217 119.217 120.374 -1.157 RESID 68 (V): HA 4.147 4.147 4.229 -0.082 RESID 68 (V): C 175.101 175.101 174.500 0.601 RESID 68 (V): CA 62.576 62.576 60.990 1.586 RESID 68 (V): CB 32.250 32.250 33.041 -0.791 RESID 68 (V): H 7.641 7.641 8.059 -0.418 N HA C CA CB H RESID 3 (E): 0.324 0.033 -0.019 -0.560 0.145 -0.250 RESID 4 (E): 1.592 0.031 0.743 -0.272 0.075 -0.350 RESID 5 (L): 0.559 0.121 0.173 0.058 -0.207 0.265 RESID 6 (S): -0.199 -0.167 -0.092 -0.335 -0.623 0.084 RESID 7 (E): -0.132 0.127 -0.787 -0.543 -0.655 -0.064 RESID 8 (C): -0.093 0.365 -0.896 -1.004 -0.151 -0.149 RESID 9 (F): -2.010 0.013 -1.169 0.240 0.709 -0.134 RESID 10 (R): -2.561 0.160 0.279 -0.191 -0.320 -0.216 RESID 11 (I): -0.149 -0.129 0.612 -0.713 -0.835 0.003 RESID 12 (F): 1.260 0.193 -0.030 1.928 0.457 -0.243 RESID 13 (D): 0.391 -0.275 0.462 -0.676 -1.027 -0.079 RESID 14 (K): 2.531 -0.098 0.210 0.943 0.457 -0.408 RESID 15 (D): -3.670 0.120 0.442 -2.882 -1.926 -0.507 RESID 16 (G): 2.917 ----- 0.258 1.828 ----- -0.561 RESID 17 (N): -0.179 -0.003 0.114 -0.406 -1.247 0.014 RESID 18 (G): 4.496 ----- -0.863 -0.174 ----- 2.002 RESID 19 (F): 1.241 0.077 0.668 -1.027 2.731 -0.306 RESID 20 (I): 4.831 0.241 -0.326 -0.752 0.516 0.919 RESID 21 (D): 1.486 -0.059 -1.627 -1.099 -1.809 0.238 RESID 22 (R): -4.812 0.325 0.773 -1.824 -1.506 -0.265 RESID 23 (E): 4.332 0.132 1.539 -0.385 0.195 -0.353 RESID 24 (E): 2.548 0.118 0.664 -0.748 0.955 0.749 RESID 25 (F): -2.164 -0.221 -0.249 0.070 1.432 0.326 RESID 26 (G): -3.803 ----- -0.272 -0.278 ----- -0.552 RESID 27 (D): -3.040 0.146 -1.040 -0.172 0.129 -0.143 RESID 28 (I): -1.704 0.076 0.529 -1.408 -0.642 -0.247 RESID 29 (I): -1.590 0.216 -0.200 -3.715 -1.377 -0.412 RESID 30 (R): 1.979 0.191 0.356 -0.314 -0.220 -0.231 RESID 31 (L): 0.344 -0.042 0.630 -0.450 -1.129 -0.057 RESID 32 (T): 2.461 -0.152 -0.042 0.421 -0.299 -0.357 RESID 33 (G): -1.631 ----- -0.446 1.297 ----- -0.140 RESID 34 (E): -1.212 0.262 -1.465 -2.652 0.760 0.145 RESID 35 (Q): 6.307 0.165 -1.699 -0.925 -1.566 0.538 RESID 36 (L): 5.309 0.234 0.814 -0.076 0.886 0.418 RESID 37 (T): 2.867 -0.030 0.173 0.515 0.466 0.245 RESID 38 (D): 1.356 -0.171 -0.383 1.066 -0.589 0.141 RESID 39 (E): -0.590 0.001 1.005 0.919 -0.781 0.447 RESID 40 (D): 1.557 -0.050 0.723 0.237 0.812 -0.161 RESID 41 (V): 1.116 -0.147 0.007 0.118 -0.198 0.898 RESID 42 (D): 1.395 -0.347 0.372 0.252 -0.165 0.387 RESID 43 (E): 0.784 -0.015 -1.003 -0.241 -0.636 0.204 RESID 44 (I): -0.107 0.118 1.564 -0.175 0.652 -0.494 RESID 45 (F): 3.113 -0.371 -0.649 0.203 -0.128 0.437 RESID 46 (G): -1.743 ----- 1.134 0.256 ----- 0.203 RESID 47 (D): -0.280 -0.138 0.585 0.204 -0.213 0.494 RESID 48 (S): 1.295 0.023 -0.868 -0.496 0.059 -0.278 RESID 49 (D): -0.165 -0.212 0.317 -1.349 -0.970 -0.228 RESID 50 (T): 3.679 -0.333 0.239 1.550 -0.551 -0.259 RESID 51 (D): -3.742 -0.070 0.810 -1.721 -1.613 -0.280 RESID 52 (K): -1.561 -0.048 0.500 -0.914 -0.769 -0.084 RESID 53 (N): 0.539 0.027 1.243 -0.841 -1.315 -0.187 RESID 54 (G): 4.040 ----- 0.072 0.001 ----- 1.956 RESID 55 (R): 0.201 -0.076 -0.246 -0.798 0.876 -0.646 RESID 56 (I): 5.115 0.351 0.710 -1.606 -2.452 0.635 RESID 57 (D): 1.349 0.202 -1.429 -0.890 -0.994 0.309 RESID 58 (F): -3.045 0.049 -0.235 -0.301 -0.344 -0.259 RESID 59 (D): 1.310 -0.103 0.920 -0.133 1.613 -0.803 RESID 60 (E): -2.842 -0.112 1.647 -0.499 0.388 -0.875 RESID 61 (F): 2.119 -0.092 -0.919 -0.454 0.172 0.609 RESID 62 (L): 0.792 -0.270 1.111 0.191 -0.670 0.255 RESID 63 (K): 4.186 -0.005 -0.077 -0.297 -0.726 1.517 RESID 64 (M): -1.206 -0.039 1.104 0.370 -0.353 -0.157 RESID 65 (M): 0.703 -0.011 0.888 -0.903 -0.577 0.127 RESID 66 (E): 2.212 0.006 -0.531 -0.135 0.117 -0.165 RESID 67 (N): 0.649 -0.009 0.151 -0.493 -0.790 0.100 RESID 68 (V): -1.157 -0.082 0.601 1.586 -0.791 -0.418 DATA CS_STAT_INFO N RMS: 2.479 ppm Count: 67 Average Difference: -0.589 +/- 2.426 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 73 Average Difference: -0.039 +/- 0.216 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 67 Average Difference: -0.116 +/- 0.783 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 67 Average Difference: 0.312 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 0.952 ppm Count: 61 Average Difference: 0.279 +/- 0.918 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 67 Average Difference: -0.051 +/- 0.546 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 123.488 -1.184 RESID 2 (E): HA 4.059 4.059 4.033 0.026 RESID 2 (E): C 178.560 178.560 178.443 0.117 RESID 2 (E): CA 59.898 59.898 59.737 0.161 RESID 2 (E): CB 29.215 29.215 29.202 0.013 RESID 2 (E): H 8.881 8.881 8.932 -0.051 RESID 3 (E): N 120.033 120.033 119.621 0.412 RESID 3 (E): HA 4.155 4.155 4.061 0.094 RESID 3 (E): C 179.048 179.048 178.951 0.097 RESID 3 (E): CA 59.270 59.270 59.669 -0.399 RESID 3 (E): CB 29.343 29.343 29.479 -0.136 RESID 3 (E): H 8.528 8.528 8.757 -0.229 RESID 4 (E): N 120.958 120.958 118.670 2.288 RESID 4 (E): HA 4.176 4.176 4.246 -0.070 RESID 4 (E): C 179.840 179.840 179.110 0.730 RESID 4 (E): CA 58.953 58.953 58.366 0.587 RESID 4 (E): CB 29.586 29.586 29.876 -0.290 RESID 4 (E): H 8.101 8.101 7.740 0.361 RESID 5 (L): N 120.900 120.900 120.562 0.338 RESID 5 (L): HA 4.395 4.395 4.363 0.032 RESID 5 (L): C 179.432 179.432 178.742 0.690 RESID 5 (L): CA 57.940 57.940 57.189 0.751 RESID 5 (L): CB 41.647 41.647 41.580 0.067 RESID 5 (L): H 8.570 8.570 8.322 0.248 RESID 6 (S): N 116.354 116.354 115.389 0.965 RESID 6 (S): HA 4.261 4.261 4.512 -0.251 RESID 6 (S): C 176.745 176.745 177.086 -0.341 RESID 6 (S): CA 61.992 61.992 61.637 0.355 RESID 6 (S): CB 62.341 62.341 63.158 -0.817 RESID 6 (S): H 8.604 8.604 8.694 -0.090 RESID 7 (E): N 122.072 122.072 122.935 -0.863 RESID 7 (E): HA 4.190 4.190 4.259 -0.069 RESID 7 (E): C 178.189 178.189 178.829 -0.640 RESID 7 (E): CA 58.831 58.831 58.995 -0.164 RESID 7 (E): CB 28.965 28.965 29.663 -0.698 RESID 7 (E): H 7.720 7.720 7.751 -0.031 RESID 8 (C): N 117.904 117.904 118.919 -1.015 RESID 8 (C): HA 4.053 4.053 4.098 -0.045 RESID 8 (C): C 175.681 175.681 177.015 -1.334 RESID 8 (C): CA 62.437 62.437 64.126 -1.689 RESID 8 (C): CB 26.416 26.416 26.938 -0.522 RESID 8 (C): H 8.019 8.019 8.325 -0.306 RESID 9 (F): N 119.590 119.590 120.944 -1.354 RESID 9 (F): HA 3.351 3.351 3.624 -0.273 RESID 9 (F): C 175.681 175.681 176.918 -1.237 RESID 9 (F): CA 62.181 62.181 62.221 -0.040 RESID 9 (F): CB 39.277 39.277 38.921 0.356 RESID 9 (F): H 8.427 8.427 8.538 -0.111 RESID 10 (R): N 114.910 114.910 118.318 -3.408 RESID 10 (R): HA 3.953 3.953 3.932 0.021 RESID 10 (R): C 178.486 178.486 178.452 0.034 RESID 10 (R): CA 58.967 58.967 59.165 -0.198 RESID 10 (R): CB 29.948 29.948 30.189 -0.241 RESID 10 (R): H 7.558 7.558 7.586 -0.028 RESID 11 (I): N 118.349 118.349 118.969 -0.620 RESID 11 (I): HA 3.582 3.582 3.609 -0.027 RESID 11 (I): C 178.112 178.112 177.497 0.615 RESID 11 (I): CA 63.622 63.622 64.442 -0.820 RESID 11 (I): CB 37.340 37.340 37.818 -0.478 RESID 11 (I): H 7.592 7.592 7.694 -0.102 RESID 12 (F): N 116.960 116.960 115.962 0.998 RESID 12 (F): HA 4.477 4.477 4.323 0.154 RESID 12 (F): C 176.714 176.714 176.624 0.090 RESID 12 (F): CA 58.669 58.669 59.244 -0.575 RESID 12 (F): CB 39.165 39.165 39.352 -0.187 RESID 12 (F): H 7.554 7.554 7.543 0.011 RESID 13 (D): N 119.667 119.667 118.725 0.942 RESID 13 (D): HA 4.474 4.474 4.489 -0.015 RESID 13 (D): C 176.772 176.772 175.936 0.836 RESID 13 (D): CA 52.106 52.106 52.549 -0.443 RESID 13 (D): CB 37.794 37.794 38.511 -0.717 RESID 13 (D): H 7.725 7.725 7.989 -0.264 RESID 14 (K): N 125.111 125.111 121.219 3.892 RESID 14 (K): HA 3.933 3.933 4.106 -0.173 RESID 14 (K): C 178.180 178.180 177.534 0.646 RESID 14 (K): CA 59.277 59.277 57.751 1.526 RESID 14 (K): CB 32.988 32.988 32.463 0.525 RESID 14 (K): H 7.577 7.577 7.753 -0.176 RESID 15 (D): N 114.010 114.010 117.723 -3.713 RESID 15 (D): HA 4.588 4.588 4.533 0.055 RESID 15 (D): C 177.680 177.680 177.036 0.644 RESID 15 (D): CA 52.565 52.565 54.601 -2.036 RESID 15 (D): CB 39.322 39.322 40.751 -1.429 RESID 15 (D): H 8.032 8.032 8.140 -0.108 RESID 16 (G): N 109.187 109.187 106.822 2.365 RESID 16 (G): C 175.043 175.043 175.073 -0.030 RESID 16 (G): CA 47.001 47.001 45.103 1.898 RESID 16 (G): H 7.713 7.713 7.820 -0.107 RESID 17 (N): N 118.569 118.569 119.210 -0.641 RESID 17 (N): HA 4.600 4.600 4.497 0.103 RESID 17 (N): C 176.026 176.026 176.610 -0.584 RESID 17 (N): CA 52.265 52.265 53.711 -1.446 RESID 17 (N): CB 37.340 37.340 38.508 -1.168 RESID 17 (N): H 8.118 8.118 8.738 -0.620 RESID 18 (G): N 112.477 112.477 106.957 5.520 RESID 18 (G): C 172.479 172.479 173.360 -0.881 RESID 18 (G): CA 45.110 45.110 45.505 -0.395 RESID 18 (G): H 10.596 10.596 8.883 1.713 RESID 19 (F): N 113.792 113.792 113.307 0.485 RESID 19 (F): HA 5.291 5.291 5.397 -0.106 RESID 19 (F): C 173.646 173.646 173.291 0.355 RESID 19 (F): CA 55.516 55.516 56.153 -0.637 RESID 19 (F): CB 43.196 43.196 41.029 2.167 RESID 19 (F): H 7.500 7.500 7.157 0.343 RESID 20 (I): N 126.629 126.629 121.690 4.939 RESID 20 (I): HA 5.051 5.051 4.868 0.183 RESID 20 (I): C 175.764 175.764 175.735 0.029 RESID 20 (I): CA 58.933 58.933 59.287 -0.354 RESID 20 (I): CB 37.846 37.846 38.420 -0.574 RESID 20 (I): H 9.988 9.988 9.212 0.776 RESID 21 (D): N 129.797 129.797 127.701 2.096 RESID 21 (D): HA 5.124 5.124 5.188 -0.064 RESID 21 (D): C 175.686 175.686 177.248 -1.562 RESID 21 (D): CA 52.214 52.214 53.033 -0.819 RESID 21 (D): CB 41.907 41.907 43.932 -2.026 RESID 21 (D): H 9.322 9.322 9.129 0.193 RESID 22 (R): N 118.041 118.041 121.898 -3.857 RESID 22 (R): HA 3.359 3.359 3.023 0.336 RESID 22 (R): C 178.803 178.803 177.986 0.817 RESID 22 (R): CA 58.193 58.193 60.322 -2.130 RESID 22 (R): CB 28.264 28.264 29.800 -1.536 RESID 22 (R): H 8.564 8.564 8.802 -0.238 RESID 23 (E): N 122.771 122.771 118.080 4.691 RESID 23 (E): HA 4.108 4.108 4.007 0.101 RESID 23 (E): C 180.100 180.100 178.897 1.203 RESID 23 (E): CA 59.392 59.392 59.576 -0.184 RESID 23 (E): CB 28.950 28.950 29.200 -0.250 RESID 23 (E): H 8.309 8.309 8.761 -0.452 RESID 24 (E): N 122.272 122.272 119.717 2.555 RESID 24 (E): HA 4.179 4.179 4.092 0.087 RESID 24 (E): C 179.466 179.466 178.687 0.779 RESID 24 (E): CA 58.237 58.237 59.150 -0.913 RESID 24 (E): CB 30.455 30.455 29.507 0.948 RESID 24 (E): H 9.062 9.062 8.390 0.672 RESID 25 (F): N 118.985 118.985 121.172 -2.187 RESID 25 (F): HA 4.050 4.050 4.217 -0.167 RESID 25 (F): C 176.876 176.876 177.171 -0.295 RESID 25 (F): CA 60.766 60.766 60.898 -0.132 RESID 25 (F): CB 40.514 40.514 39.035 1.479 RESID 25 (F): H 8.931 8.931 8.544 0.387 RESID 26 (G): N 103.509 103.509 105.944 -2.435 RESID 26 (G): C 175.475 175.475 175.421 0.054 RESID 26 (G): CA 47.163 47.163 47.434 -0.271 RESID 26 (G): H 7.891 7.891 8.237 -0.346 RESID 27 (D): N 119.470 119.470 122.146 -2.676 RESID 27 (D): HA 4.545 4.545 4.622 -0.077 RESID 27 (D): C 177.555 177.555 178.394 -0.839 RESID 27 (D): CA 56.657 56.657 56.437 0.221 RESID 27 (D): CB 40.521 40.521 41.281 -0.760 RESID 27 (D): H 7.492 7.492 7.648 -0.156 RESID 28 (I): N 119.005 119.005 121.112 -2.107 RESID 28 (I): HA 3.222 3.222 3.325 -0.103 RESID 28 (I): C 178.112 178.112 177.793 0.319 RESID 28 (I): CA 63.693 63.693 64.979 -1.286 RESID 28 (I): CB 36.967 36.967 37.814 -0.847 RESID 28 (I): H 7.290 7.290 8.057 -0.767 RESID 29 (I): N 118.036 118.036 119.633 -1.597 RESID 29 (I): HA 3.792 3.792 3.580 0.212 RESID 29 (I): C 178.396 178.396 177.029 1.367 RESID 29 (I): CA 61.114 61.114 62.804 -1.690 RESID 29 (I): CB 36.103 36.103 37.425 -1.322 RESID 29 (I): H 7.217 7.217 7.918 -0.701 RESID 30 (R): N 120.280 120.280 117.097 3.183 RESID 30 (R): HA 4.165 4.165 4.038 0.127 RESID 30 (R): C 178.243 178.243 178.189 0.054 RESID 30 (R): CA 58.528 58.528 58.699 -0.171 RESID 30 (R): CB 29.873 29.873 30.072 -0.199 RESID 30 (R): H 7.748 7.748 8.027 -0.280 RESID 31 (L): N 119.077 119.077 118.859 0.218 RESID 31 (L): HA 4.211 4.211 4.315 -0.104 RESID 31 (L): C 178.573 178.573 178.434 0.139 RESID 31 (L): CA 56.866 56.866 56.598 0.268 RESID 31 (L): CB 41.900 41.900 42.314 -0.414 RESID 31 (L): H 7.614 7.614 7.813 -0.199 RESID 32 (T): N 108.038 108.038 108.663 -0.625 RESID 32 (T): HA 4.346 4.346 4.446 -0.100 RESID 32 (T): C 175.796 175.796 175.830 -0.034 RESID 32 (T): CA 62.532 62.532 62.891 -0.359 RESID 32 (T): CB 70.251 70.251 69.647 0.604 RESID 32 (T): H 7.652 7.652 7.862 -0.210 RESID 33 (G): N 109.261 109.261 111.259 -1.998 RESID 33 (G): C 174.020 174.020 173.196 0.824 RESID 33 (G): CA 45.617 45.617 44.569 1.048 RESID 33 (G): H 7.812 7.812 7.540 0.272 RESID 34 (E): N 120.265 120.265 120.417 -0.152 RESID 34 (E): HA 4.264 4.264 4.484 -0.220 RESID 34 (E): C 176.124 176.124 174.735 1.389 RESID 34 (E): CA 56.198 56.198 54.922 1.276 RESID 34 (E): CB 30.221 30.221 31.285 -1.064 RESID 34 (E): H 7.857 7.857 8.149 -0.292 RESID 35 (Q): N 122.159 122.159 125.900 -3.741 RESID 35 (Q): HA 4.319 4.319 4.147 0.172 RESID 35 (Q): C 174.957 174.957 174.942 0.015 RESID 35 (Q): CA 55.489 55.489 56.186 -0.697 RESID 35 (Q): CB 27.772 27.772 28.767 -0.995 RESID 35 (Q): H 8.683 8.683 8.396 0.287 RESID 36 (L): N 124.703 124.703 127.121 -2.418 RESID 36 (L): HA 4.764 4.764 4.614 0.150 RESID 36 (L): C 177.647 177.647 177.294 0.353 RESID 36 (L): CA 53.868 53.868 53.195 0.673 RESID 36 (L): CB 44.448 44.448 44.312 0.136 RESID 36 (L): H 7.790 7.790 8.347 -0.557 RESID 37 (T): N 114.475 114.475 112.682 1.793 RESID 37 (T): HA 4.485 4.485 4.412 0.073 RESID 37 (T): C 175.339 175.339 175.342 -0.003 RESID 37 (T): CA 60.591 60.591 60.638 -0.047 RESID 37 (T): CB 71.227 71.227 70.596 0.631 RESID 37 (T): H 9.146 9.146 8.430 0.716 RESID 38 (D): N 120.839 120.839 119.846 0.993 RESID 38 (D): HA 4.255 4.255 4.359 -0.104 RESID 38 (D): C 177.870 177.870 178.431 -0.561 RESID 38 (D): CA 57.889 57.889 57.452 0.437 RESID 38 (D): CB 39.895 39.895 40.390 -0.495 RESID 38 (D): H 8.857 8.857 8.829 0.028 RESID 39 (E): N 118.596 118.596 119.046 -0.450 RESID 39 (E): HA 4.120 4.120 4.189 -0.069 RESID 39 (E): C 179.052 179.052 178.350 0.702 RESID 39 (E): CA 59.662 59.662 58.698 0.964 RESID 39 (E): CB 28.823 28.823 29.946 -1.123 RESID 39 (E): H 8.389 8.389 7.738 0.651 RESID 40 (D): N 121.412 121.412 120.965 0.447 RESID 40 (D): HA 4.460 4.460 4.516 -0.056 RESID 40 (D): C 179.307 179.307 178.981 0.326 RESID 40 (D): CA 57.164 57.164 57.148 0.016 RESID 40 (D): CB 41.229 41.229 40.607 0.622 RESID 40 (D): H 7.768 7.768 7.929 -0.161 RESID 41 (V): N 121.053 121.053 119.933 1.120 RESID 41 (V): HA 3.605 3.605 3.768 -0.163 RESID 41 (V): C 177.685 177.685 177.834 -0.149 RESID 41 (V): CA 67.286 67.286 67.131 0.155 RESID 41 (V): CB 31.498 31.498 31.775 -0.277 RESID 41 (V): H 8.215 8.215 8.619 -0.404 RESID 42 (D): N 120.507 120.507 119.862 0.645 RESID 42 (D): HA 4.213 4.213 4.527 -0.314 RESID 42 (D): C 179.444 179.444 179.079 0.365 RESID 42 (D): CA 57.744 57.744 57.489 0.255 RESID 42 (D): CB 40.082 40.082 40.298 -0.216 RESID 42 (D): H 8.527 8.527 7.772 0.755 RESID 43 (E): N 121.091 121.091 120.327 0.764 RESID 43 (E): HA 4.119 4.119 4.105 0.014 RESID 43 (E): C 178.328 178.328 179.160 -0.832 RESID 43 (E): CA 59.264 59.264 59.492 -0.228 RESID 43 (E): CB 29.277 29.277 29.935 -0.658 RESID 43 (E): H 7.758 7.758 8.145 -0.387 RESID 44 (I): N 120.248 120.248 119.945 0.303 RESID 44 (I): HA 3.957 3.957 4.109 -0.152 RESID 44 (I): C 179.412 179.412 178.239 1.173 RESID 44 (I): CA 64.747 64.747 62.563 2.183 RESID 44 (I): CB 38.919 38.919 37.046 1.873 RESID 44 (I): H 7.934 7.934 8.469 -0.535 RESID 45 (F): N 124.028 124.028 121.465 2.563 RESID 45 (F): HA 3.126 3.126 3.431 -0.305 RESID 45 (F): C 176.732 176.732 177.333 -0.601 RESID 45 (F): CA 62.039 62.039 61.927 0.112 RESID 45 (F): CB 38.562 38.562 38.627 -0.065 RESID 45 (F): H 9.019 9.019 8.724 0.295 RESID 46 (G): N 104.229 104.229 106.168 -1.939 RESID 46 (G): C 176.365 176.365 175.204 1.161 RESID 46 (G): CA 47.055 47.055 46.784 0.271 RESID 46 (G): H 8.219 8.219 8.157 0.062 RESID 47 (D): N 119.686 119.686 120.675 -0.989 RESID 47 (D): HA 4.343 4.343 4.421 -0.078 RESID 47 (D): C 178.101 178.101 177.553 0.548 RESID 47 (D): CA 56.235 56.235 56.150 0.085 RESID 47 (D): CB 40.558 40.558 40.726 -0.168 RESID 47 (D): H 8.106 8.106 7.831 0.275 RESID 48 (S): N 113.923 113.923 113.006 0.917 RESID 48 (S): HA 4.281 4.281 4.169 0.112 RESID 48 (S): C 173.432 173.432 174.474 -1.042 RESID 48 (S): CA 59.878 59.878 60.902 -1.024 RESID 48 (S): CB 63.709 63.709 63.433 0.276 RESID 48 (S): H 7.567 7.567 7.811 -0.244 RESID 49 (D): N 121.595 121.595 121.022 0.573 RESID 49 (D): HA 4.424 4.424 4.699 -0.275 RESID 49 (D): C 177.055 177.055 176.742 0.313 RESID 49 (D): CA 51.836 51.836 52.985 -1.149 RESID 49 (D): CB 38.427 38.427 39.342 -0.915 RESID 49 (D): H 7.323 7.323 7.496 -0.173 RESID 50 (T): N 119.204 119.204 114.995 4.209 RESID 50 (T): HA 3.863 3.863 4.181 -0.318 RESID 50 (T): C 176.041 176.041 175.890 0.151 RESID 50 (T): CA 65.351 65.351 63.906 1.445 RESID 50 (T): CB 68.597 68.597 69.130 -0.533 RESID 50 (T): H 7.841 7.841 8.217 -0.376 RESID 51 (D): N 117.233 117.233 121.031 -3.798 RESID 51 (D): HA 4.607 4.607 4.654 -0.047 RESID 51 (D): C 175.994 175.994 175.258 0.736 RESID 51 (D): CA 52.795 52.795 54.687 -1.892 RESID 51 (D): CB 39.098 39.098 40.701 -1.603 RESID 51 (D): H 7.972 7.972 8.319 -0.347 RESID 52 (K): N 113.938 113.938 115.935 -1.997 RESID 52 (K): HA 3.961 3.961 4.061 -0.100 RESID 52 (K): C 176.126 176.126 175.759 0.367 RESID 52 (K): CA 56.238 56.238 57.203 -0.965 RESID 52 (K): CB 28.711 28.711 29.996 -1.285 RESID 52 (K): H 7.729 7.729 7.866 -0.137 RESID 53 (N): N 117.127 117.127 117.180 -0.053 RESID 53 (N): HA 4.764 4.764 4.729 0.035 RESID 53 (N): C 177.056 177.056 176.297 0.759 RESID 53 (N): CA 51.626 51.626 52.305 -0.679 RESID 53 (N): CB 37.742 37.742 38.963 -1.221 RESID 53 (N): H 8.193 8.193 8.348 -0.155 RESID 54 (G): N 113.327 113.327 109.564 3.763 RESID 54 (G): C 172.983 172.983 173.759 -0.776 RESID 54 (G): CA 45.671 45.671 45.301 0.370 RESID 54 (G): H 10.782 10.782 8.926 1.856 RESID 55 (R): N 115.634 115.634 118.439 -2.805 RESID 55 (R): HA 4.826 4.826 5.052 -0.226 RESID 55 (R): C 173.745 173.745 174.860 -1.115 RESID 55 (R): CA 54.044 54.044 53.403 0.641 RESID 55 (R): CB 33.457 33.457 33.733 -0.276 RESID 55 (R): H 7.501 7.501 8.376 -0.875 RESID 56 (I): N 127.446 127.446 122.917 4.529 RESID 56 (I): HA 5.127 5.127 4.399 0.728 RESID 56 (I): C 175.886 175.886 175.594 0.292 RESID 56 (I): CA 58.892 58.892 61.187 -2.295 RESID 56 (I): CB 36.907 36.907 38.801 -1.894 RESID 56 (I): H 9.592 9.592 8.620 0.972 RESID 57 (D): N 129.499 129.499 128.084 1.415 RESID 57 (D): HA 5.185 5.185 4.895 0.290 RESID 57 (D): C 175.630 175.630 177.144 -1.514 RESID 57 (D): CA 52.329 52.329 53.212 -0.883 RESID 57 (D): CB 42.175 42.175 43.142 -0.967 RESID 57 (D): H 9.267 9.267 8.925 0.342 RESID 58 (F): N 118.391 118.391 122.484 -4.093 RESID 58 (F): HA 3.761 3.761 3.771 -0.010 RESID 58 (F): C 176.306 176.306 176.528 -0.222 RESID 58 (F): CA 61.806 61.806 62.680 -0.874 RESID 58 (F): CB 38.539 38.539 39.074 -0.535 RESID 58 (F): H 8.799 8.799 9.108 -0.309 RESID 59 (D): N 118.077 118.077 118.535 -0.458 RESID 59 (D): HA 4.167 4.167 4.193 -0.026 RESID 59 (D): C 179.808 179.808 178.564 1.244 RESID 59 (D): CA 57.781 57.781 57.702 0.079 RESID 59 (D): CB 41.399 41.399 39.632 1.767 RESID 59 (D): H 7.930 7.930 8.847 -0.917 RESID 60 (E): N 117.047 117.047 120.275 -3.228 RESID 60 (E): HA 3.967 3.967 4.046 -0.079 RESID 60 (E): C 180.287 180.287 178.731 1.556 RESID 60 (E): CA 58.326 58.326 58.985 -0.659 RESID 60 (E): CB 29.925 29.925 29.491 0.434 RESID 60 (E): H 7.331 7.331 8.082 -0.751 RESID 61 (F): N 124.075 124.075 121.925 2.150 RESID 61 (F): HA 4.155 4.155 4.191 -0.036 RESID 61 (F): C 176.012 176.012 176.981 -0.969 RESID 61 (F): CA 61.100 61.100 61.608 -0.508 RESID 61 (F): CB 39.493 39.493 39.306 0.187 RESID 61 (F): H 9.079 9.079 8.536 0.543 RESID 62 (L): N 119.964 119.964 119.930 0.034 RESID 62 (L): HA 3.501 3.501 3.715 -0.214 RESID 62 (L): C 179.855 179.855 178.738 1.117 RESID 62 (L): CA 58.109 58.109 58.254 -0.145 RESID 62 (L): CB 40.495 40.495 40.895 -0.400 RESID 62 (L): H 8.416 8.416 8.247 0.169 RESID 63 (K): N 121.221 121.221 117.984 3.237 RESID 63 (K): HA 4.060 4.060 3.923 0.137 RESID 63 (K): C 178.875 178.875 179.181 -0.306 RESID 63 (K): CA 58.288 58.288 59.161 -0.873 RESID 63 (K): CB 31.683 31.683 32.253 -0.570 RESID 63 (K): H 8.804 8.804 7.781 1.023 RESID 64 (M): N 119.896 119.896 119.977 -0.081 RESID 64 (M): HA 4.108 4.108 4.109 -0.001 RESID 64 (M): C 178.427 178.427 178.404 0.023 RESID 64 (M): CA 58.374 58.374 57.955 0.420 RESID 64 (M): CB 32.200 32.200 32.170 0.030 RESID 64 (M): H 7.895 7.895 8.005 -0.110 RESID 65 (M): N 116.299 116.299 117.340 -1.041 RESID 65 (M): HA 4.337 4.337 4.050 0.287 RESID 65 (M): C 178.184 178.184 178.959 -0.775 RESID 65 (M): CA 55.118 55.118 57.710 -2.592 RESID 65 (M): CB 30.790 30.790 30.813 -0.023 RESID 65 (M): H 7.859 7.859 8.315 -0.456 RESID 66 (E): N 119.624 119.624 116.949 2.675 RESID 66 (E): HA 4.091 4.091 4.110 -0.019 RESID 66 (E): C 177.017 177.017 177.181 -0.164 RESID 66 (E): CA 58.092 58.092 58.304 -0.212 RESID 66 (E): CB 29.619 29.619 29.574 0.045 RESID 66 (E): H 7.568 7.568 7.608 -0.040 RESID 67 (N): N 116.153 116.153 115.580 0.573 RESID 67 (N): HA 4.776 4.776 4.793 -0.017 RESID 67 (N): C 175.231 175.231 174.812 0.419 RESID 67 (N): CA 53.440 53.440 52.843 0.597 RESID 67 (N): CB 39.284 39.284 39.230 0.054 RESID 67 (N): H 7.819 7.819 7.756 0.063 RESID 68 (V): N 119.217 119.217 121.464 -2.247 RESID 68 (V): HA 4.147 4.147 4.090 0.057 RESID 68 (V): C 175.101 175.101 176.089 -0.988 RESID 68 (V): CA 62.576 62.576 63.332 -0.756 RESID 68 (V): CB 32.250 32.250 31.823 0.427 RESID 68 (V): H 7.641 7.641 7.155 0.486 N HA C CA CB H RESID 3 (E): 0.412 0.094 0.097 -0.399 -0.136 -0.229 RESID 4 (E): 2.288 -0.070 0.730 0.587 -0.290 0.361 RESID 5 (L): 0.338 0.032 0.690 0.751 0.067 0.248 RESID 6 (S): 0.965 -0.251 -0.341 0.355 -0.817 -0.090 RESID 7 (E): -0.863 -0.069 -0.640 -0.164 -0.698 -0.031 RESID 8 (C): -1.015 -0.045 -1.334 -1.689 -0.522 -0.306 RESID 9 (F): -1.354 -0.273 -1.237 -0.040 0.356 -0.111 RESID 10 (R): -3.408 0.021 0.034 -0.198 -0.241 -0.028 RESID 11 (I): -0.620 -0.027 0.615 -0.820 -0.478 -0.102 RESID 12 (F): 0.998 0.154 0.090 -0.575 -0.187 0.011 RESID 13 (D): 0.942 -0.015 0.836 -0.443 -0.717 -0.264 RESID 14 (K): 3.892 -0.173 0.646 1.526 0.525 -0.176 RESID 15 (D): -3.713 0.055 0.644 -2.036 -1.429 -0.108 RESID 16 (G): 2.365 ----- -0.030 1.898 ----- -0.107 RESID 17 (N): -0.641 0.103 -0.584 -1.446 -1.168 -0.620 RESID 18 (G): 5.520 ----- -0.881 -0.395 ----- 1.713 RESID 19 (F): 0.485 -0.106 0.355 -0.637 2.167 0.343 RESID 20 (I): 4.939 0.183 0.029 -0.354 -0.574 0.776 RESID 21 (D): 2.096 -0.064 -1.562 -0.819 -2.026 0.193 RESID 22 (R): -3.857 0.336 0.817 -2.130 -1.536 -0.238 RESID 23 (E): 4.691 0.101 1.203 -0.184 -0.250 -0.452 RESID 24 (E): 2.555 0.087 0.779 -0.913 0.948 0.672 RESID 25 (F): -2.187 -0.167 -0.295 -0.132 1.479 0.387 RESID 26 (G): -2.435 ----- 0.054 -0.271 ----- -0.346 RESID 27 (D): -2.676 -0.077 -0.839 0.221 -0.760 -0.156 RESID 28 (I): -2.107 -0.103 0.319 -1.286 -0.847 -0.767 RESID 29 (I): -1.597 0.212 1.367 -1.690 -1.322 -0.701 RESID 30 (R): 3.183 0.127 0.054 -0.171 -0.199 -0.280 RESID 31 (L): 0.218 -0.104 0.139 0.268 -0.414 -0.199 RESID 32 (T): -0.625 -0.100 -0.034 -0.359 0.604 -0.210 RESID 33 (G): -1.998 ----- 0.824 1.048 ----- 0.272 RESID 34 (E): -0.152 -0.220 1.389 1.276 -1.064 -0.292 RESID 35 (Q): -3.741 0.172 0.015 -0.697 -0.995 0.287 RESID 36 (L): -2.418 0.150 0.353 0.673 0.136 -0.557 RESID 37 (T): 1.793 0.073 -0.003 -0.047 0.631 0.716 RESID 38 (D): 0.993 -0.104 -0.561 0.437 -0.495 0.028 RESID 39 (E): -0.450 -0.069 0.702 0.964 -1.123 0.651 RESID 40 (D): 0.447 -0.056 0.326 0.016 0.622 -0.161 RESID 41 (V): 1.120 -0.163 -0.149 0.155 -0.277 -0.404 RESID 42 (D): 0.645 -0.314 0.365 0.255 -0.216 0.755 RESID 43 (E): 0.764 0.014 -0.832 -0.228 -0.658 -0.387 RESID 44 (I): 0.303 -0.152 1.173 2.183 1.873 -0.535 RESID 45 (F): 2.563 -0.305 -0.601 0.112 -0.065 0.295 RESID 46 (G): -1.939 ----- 1.161 0.271 ----- 0.062 RESID 47 (D): -0.989 -0.078 0.548 0.085 -0.168 0.275 RESID 48 (S): 0.917 0.112 -1.042 -1.024 0.276 -0.244 RESID 49 (D): 0.573 -0.275 0.313 -1.149 -0.915 -0.173 RESID 50 (T): 4.209 -0.318 0.151 1.445 -0.533 -0.376 RESID 51 (D): -3.798 -0.047 0.736 -1.892 -1.603 -0.347 RESID 52 (K): -1.997 -0.100 0.367 -0.965 -1.285 -0.137 RESID 53 (N): -0.053 0.035 0.759 -0.679 -1.221 -0.155 RESID 54 (G): 3.763 ----- -0.776 0.370 ----- 1.856 RESID 55 (R): -2.805 -0.226 -1.115 0.641 -0.276 -0.875 RESID 56 (I): 4.529 0.728 0.292 -2.295 -1.894 0.972 RESID 57 (D): 1.415 0.290 -1.514 -0.883 -0.967 0.342 RESID 58 (F): -4.093 -0.010 -0.222 -0.874 -0.535 -0.309 RESID 59 (D): -0.458 -0.026 1.244 0.079 1.767 -0.917 RESID 60 (E): -3.228 -0.079 1.556 -0.659 0.434 -0.751 RESID 61 (F): 2.150 -0.036 -0.969 -0.508 0.187 0.543 RESID 62 (L): 0.034 -0.214 1.117 -0.145 -0.400 0.169 RESID 63 (K): 3.237 0.137 -0.306 -0.873 -0.570 1.023 RESID 64 (M): -0.081 -0.001 0.023 0.420 0.030 -0.110 RESID 65 (M): -1.041 0.287 -0.775 -2.592 -0.023 -0.456 RESID 66 (E): 2.675 -0.019 -0.164 -0.212 0.045 -0.040 RESID 67 (N): 0.573 -0.017 0.419 0.597 0.054 0.063 RESID 68 (V): -2.247 0.057 -0.988 -0.756 0.427 0.486 DATA CS_STAT_INFO N RMS: 2.377 ppm Count: 67 Average Difference: -0.132 +/- 2.392 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 73 Average Difference: -0.037 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 67 Average Difference: -0.084 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 0.985 ppm Count: 67 Average Difference: 0.251 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 61 Average Difference: 0.283 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 67 Average Difference: -0.010 +/- 0.532 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.827 -0.523 RESID 2 (E): HA 4.059 4.059 4.126 -0.067 RESID 2 (E): C 178.560 178.560 178.383 0.177 RESID 2 (E): CA 59.898 59.898 59.418 0.480 RESID 2 (E): CB 29.215 29.215 29.554 -0.339 RESID 2 (E): H 8.881 8.881 8.782 0.099 RESID 3 (E): N 120.033 120.033 118.208 1.825 RESID 3 (E): HA 4.155 4.155 4.109 0.046 RESID 3 (E): C 179.048 179.048 179.146 -0.098 RESID 3 (E): CA 59.270 59.270 59.547 -0.277 RESID 3 (E): CB 29.343 29.343 29.292 0.051 RESID 3 (E): H 8.528 8.528 8.793 -0.265 RESID 4 (E): N 120.958 120.958 119.743 1.215 RESID 4 (E): HA 4.176 4.176 4.182 -0.006 RESID 4 (E): C 179.840 179.840 179.060 0.780 RESID 4 (E): CA 58.953 58.953 58.776 0.177 RESID 4 (E): CB 29.586 29.586 29.758 -0.172 RESID 4 (E): H 8.101 8.101 7.602 0.499 RESID 5 (L): N 120.900 120.900 120.299 0.601 RESID 5 (L): HA 4.395 4.395 4.269 0.126 RESID 5 (L): C 179.432 179.432 179.223 0.209 RESID 5 (L): CA 57.940 57.940 57.547 0.393 RESID 5 (L): CB 41.647 41.647 41.776 -0.129 RESID 5 (L): H 8.570 8.570 8.515 0.055 RESID 6 (S): N 116.354 116.354 116.778 -0.424 RESID 6 (S): HA 4.261 4.261 4.392 -0.131 RESID 6 (S): C 176.745 176.745 176.741 0.004 RESID 6 (S): CA 61.992 61.992 62.440 -0.448 RESID 6 (S): CB 62.341 62.341 62.925 -0.584 RESID 6 (S): H 8.604 8.604 8.728 -0.124 RESID 7 (E): N 122.072 122.072 122.141 -0.069 RESID 7 (E): HA 4.190 4.190 4.091 0.099 RESID 7 (E): C 178.189 178.189 178.900 -0.711 RESID 7 (E): CA 58.831 58.831 59.289 -0.458 RESID 7 (E): CB 28.965 28.965 29.573 -0.608 RESID 7 (E): H 7.720 7.720 7.605 0.115 RESID 8 (C): N 117.904 117.904 118.514 -0.610 RESID 8 (C): HA 4.053 4.053 3.615 0.438 RESID 8 (C): C 175.681 175.681 176.443 -0.762 RESID 8 (C): CA 62.437 62.437 63.517 -1.079 RESID 8 (C): CB 26.416 26.416 27.512 -1.096 RESID 8 (C): H 8.019 8.019 8.009 0.010 RESID 9 (F): N 119.590 119.590 120.875 -1.285 RESID 9 (F): HA 3.351 3.351 3.531 -0.180 RESID 9 (F): C 175.681 175.681 176.693 -1.012 RESID 9 (F): CA 62.181 62.181 61.765 0.416 RESID 9 (F): CB 39.277 39.277 38.694 0.583 RESID 9 (F): H 8.427 8.427 8.519 -0.092 RESID 10 (R): N 114.910 114.910 117.387 -2.477 RESID 10 (R): HA 3.953 3.953 3.820 0.133 RESID 10 (R): C 178.486 178.486 177.997 0.489 RESID 10 (R): CA 58.967 58.967 59.228 -0.261 RESID 10 (R): CB 29.948 29.948 30.144 -0.196 RESID 10 (R): H 7.558 7.558 7.743 -0.185 RESID 11 (I): N 118.349 118.349 118.142 0.207 RESID 11 (I): HA 3.582 3.582 3.767 -0.185 RESID 11 (I): C 178.112 178.112 177.430 0.682 RESID 11 (I): CA 63.622 63.622 64.061 -0.439 RESID 11 (I): CB 37.340 37.340 38.326 -0.986 RESID 11 (I): H 7.592 7.592 7.301 0.291 RESID 12 (F): N 116.960 116.960 115.590 1.370 RESID 12 (F): HA 4.477 4.477 4.310 0.167 RESID 12 (F): C 176.714 176.714 176.652 0.062 RESID 12 (F): CA 58.669 58.669 56.464 2.205 RESID 12 (F): CB 39.165 39.165 38.761 0.404 RESID 12 (F): H 7.554 7.554 7.625 -0.071 RESID 13 (D): N 119.667 119.667 119.938 -0.271 RESID 13 (D): HA 4.474 4.474 4.588 -0.114 RESID 13 (D): C 176.772 176.772 176.527 0.245 RESID 13 (D): CA 52.106 52.106 53.210 -1.104 RESID 13 (D): CB 37.794 37.794 39.259 -1.465 RESID 13 (D): H 7.725 7.725 7.875 -0.150 RESID 14 (K): N 125.111 125.111 123.675 1.436 RESID 14 (K): HA 3.933 3.933 4.010 -0.077 RESID 14 (K): C 178.180 178.180 178.143 0.037 RESID 14 (K): CA 59.277 59.277 58.655 0.622 RESID 14 (K): CB 32.988 32.988 32.568 0.420 RESID 14 (K): H 7.577 7.577 8.267 -0.690 RESID 15 (D): N 114.010 114.010 117.631 -3.621 RESID 15 (D): HA 4.588 4.588 4.498 0.090 RESID 15 (D): C 177.680 177.680 177.464 0.216 RESID 15 (D): CA 52.565 52.565 55.821 -3.256 RESID 15 (D): CB 39.322 39.322 41.239 -1.917 RESID 15 (D): H 8.032 8.032 8.610 -0.578 RESID 16 (G): N 109.187 109.187 107.401 1.786 RESID 16 (G): C 175.043 175.043 174.900 0.143 RESID 16 (G): CA 47.001 47.001 45.419 1.582 RESID 16 (G): H 7.713 7.713 8.609 -0.896 RESID 17 (N): N 118.569 118.569 119.093 -0.524 RESID 17 (N): HA 4.600 4.600 4.818 -0.218 RESID 17 (N): C 176.026 176.026 176.620 -0.594 RESID 17 (N): CA 52.265 52.265 51.980 0.285 RESID 17 (N): CB 37.340 37.340 38.924 -1.584 RESID 17 (N): H 8.118 8.118 8.101 0.017 RESID 18 (G): N 112.477 112.477 107.715 4.762 RESID 18 (G): C 172.479 172.479 172.894 -0.415 RESID 18 (G): CA 45.110 45.110 45.499 -0.389 RESID 18 (G): H 10.596 10.596 8.667 1.929 RESID 19 (F): N 113.792 113.792 117.123 -3.331 RESID 19 (F): HA 5.291 5.291 5.471 -0.180 RESID 19 (F): C 173.646 173.646 174.970 -1.324 RESID 19 (F): CA 55.516 55.516 56.679 -1.163 RESID 19 (F): CB 43.196 43.196 43.057 0.139 RESID 19 (F): H 7.500 7.500 8.482 -0.982 RESID 20 (I): N 126.629 126.629 122.938 3.691 RESID 20 (I): HA 5.051 5.051 4.724 0.327 RESID 20 (I): C 175.764 175.764 175.798 -0.034 RESID 20 (I): CA 58.933 58.933 59.473 -0.540 RESID 20 (I): CB 37.846 37.846 37.891 -0.045 RESID 20 (I): H 9.988 9.988 9.302 0.686 RESID 21 (D): N 129.797 129.797 127.724 2.073 RESID 21 (D): HA 5.124 5.124 5.111 0.013 RESID 21 (D): C 175.686 175.686 177.226 -1.540 RESID 21 (D): CA 52.214 52.214 52.972 -0.758 RESID 21 (D): CB 41.907 41.907 43.728 -1.821 RESID 21 (D): H 9.322 9.322 9.151 0.171 RESID 22 (R): N 118.041 118.041 121.761 -3.720 RESID 22 (R): HA 3.359 3.359 3.167 0.192 RESID 22 (R): C 178.803 178.803 178.072 0.731 RESID 22 (R): CA 58.193 58.193 60.290 -2.097 RESID 22 (R): CB 28.264 28.264 29.815 -1.551 RESID 22 (R): H 8.564 8.564 8.598 -0.034 RESID 23 (E): N 122.771 122.771 117.533 5.238 RESID 23 (E): HA 4.108 4.108 3.985 0.123 RESID 23 (E): C 180.100 180.100 178.782 1.318 RESID 23 (E): CA 59.392 59.392 59.824 -0.432 RESID 23 (E): CB 28.950 28.950 29.247 -0.297 RESID 23 (E): H 8.309 8.309 8.522 -0.213 RESID 24 (E): N 122.272 122.272 119.765 2.507 RESID 24 (E): HA 4.179 4.179 4.072 0.107 RESID 24 (E): C 179.466 179.466 178.820 0.646 RESID 24 (E): CA 58.237 58.237 58.947 -0.710 RESID 24 (E): CB 30.455 30.455 29.495 0.960 RESID 24 (E): H 9.062 9.062 8.190 0.872 RESID 25 (F): N 118.985 118.985 121.616 -2.631 RESID 25 (F): HA 4.050 4.050 4.262 -0.212 RESID 25 (F): C 176.876 176.876 177.363 -0.487 RESID 25 (F): CA 60.766 60.766 60.919 -0.153 RESID 25 (F): CB 40.514 40.514 38.965 1.549 RESID 25 (F): H 8.931 8.931 8.657 0.274 RESID 26 (G): N 103.509 103.509 107.071 -3.562 RESID 26 (G): C 175.475 175.475 175.821 -0.346 RESID 26 (G): CA 47.163 47.163 47.343 -0.180 RESID 26 (G): H 7.891 7.891 8.350 -0.459 RESID 27 (D): N 119.470 119.470 122.622 -3.152 RESID 27 (D): HA 4.545 4.545 4.394 0.151 RESID 27 (D): C 177.555 177.555 178.596 -1.041 RESID 27 (D): CA 56.657 56.657 56.797 -0.140 RESID 27 (D): CB 40.521 40.521 40.425 0.096 RESID 27 (D): H 7.492 7.492 7.661 -0.169 RESID 28 (I): N 119.005 119.005 120.648 -1.643 RESID 28 (I): HA 3.222 3.222 3.062 0.160 RESID 28 (I): C 178.112 178.112 177.722 0.390 RESID 28 (I): CA 63.693 63.693 64.894 -1.201 RESID 28 (I): CB 36.967 36.967 37.561 -0.594 RESID 28 (I): H 7.290 7.290 7.886 -0.596 RESID 29 (I): N 118.036 118.036 120.048 -2.012 RESID 29 (I): HA 3.792 3.792 3.464 0.328 RESID 29 (I): C 178.396 178.396 178.267 0.129 RESID 29 (I): CA 61.114 61.114 65.372 -4.258 RESID 29 (I): CB 36.103 36.103 37.345 -1.242 RESID 29 (I): H 7.217 7.217 7.774 -0.557 RESID 30 (R): N 120.280 120.280 118.709 1.571 RESID 30 (R): HA 4.165 4.165 4.024 0.141 RESID 30 (R): C 178.243 178.243 179.106 -0.863 RESID 30 (R): CA 58.528 58.528 59.046 -0.518 RESID 30 (R): CB 29.873 29.873 30.195 -0.322 RESID 30 (R): H 7.748 7.748 7.258 0.490 RESID 31 (L): N 119.077 119.077 119.186 -0.109 RESID 31 (L): HA 4.211 4.211 4.146 0.065 RESID 31 (L): C 178.573 178.573 178.577 -0.004 RESID 31 (L): CA 56.866 56.866 57.136 -0.270 RESID 31 (L): CB 41.900 41.900 41.980 -0.080 RESID 31 (L): H 7.614 7.614 8.044 -0.430 RESID 32 (T): N 108.038 108.038 107.610 0.428 RESID 32 (T): HA 4.346 4.346 4.370 -0.024 RESID 32 (T): C 175.796 175.796 175.789 0.007 RESID 32 (T): CA 62.532 62.532 62.136 0.397 RESID 32 (T): CB 70.251 70.251 69.898 0.353 RESID 32 (T): H 7.652 7.652 7.953 -0.301 RESID 33 (G): N 109.261 109.261 111.112 -1.851 RESID 33 (G): C 174.020 174.020 174.043 -0.023 RESID 33 (G): CA 45.617 45.617 45.169 0.448 RESID 33 (G): H 7.812 7.812 7.675 0.137 RESID 34 (E): N 120.265 120.265 119.966 0.299 RESID 34 (E): HA 4.264 4.264 4.564 -0.300 RESID 34 (E): C 176.124 176.124 176.165 -0.041 RESID 34 (E): CA 56.198 56.198 54.612 1.586 RESID 34 (E): CB 30.221 30.221 31.068 -0.847 RESID 34 (E): H 7.857 7.857 8.279 -0.422 RESID 35 (Q): N 122.159 122.159 120.982 1.177 RESID 35 (Q): HA 4.319 4.319 4.524 -0.205 RESID 35 (Q): C 174.957 174.957 175.120 -0.163 RESID 35 (Q): CA 55.489 55.489 55.106 0.383 RESID 35 (Q): CB 27.772 27.772 28.313 -0.541 RESID 35 (Q): H 8.683 8.683 8.469 0.214 RESID 36 (L): N 124.703 124.703 125.184 -0.481 RESID 36 (L): HA 4.764 4.764 4.769 -0.005 RESID 36 (L): C 177.647 177.647 177.044 0.603 RESID 36 (L): CA 53.868 53.868 53.530 0.338 RESID 36 (L): CB 44.448 44.448 45.334 -0.886 RESID 36 (L): H 7.790 7.790 8.231 -0.441 RESID 37 (T): N 114.475 114.475 113.061 1.414 RESID 37 (T): HA 4.485 4.485 4.514 -0.029 RESID 37 (T): C 175.339 175.339 175.154 0.185 RESID 37 (T): CA 60.591 60.591 60.574 0.017 RESID 37 (T): CB 71.227 71.227 70.915 0.312 RESID 37 (T): H 9.146 9.146 9.172 -0.026 RESID 38 (D): N 120.839 120.839 121.125 -0.286 RESID 38 (D): HA 4.255 4.255 4.370 -0.115 RESID 38 (D): C 177.870 177.870 178.672 -0.802 RESID 38 (D): CA 57.889 57.889 57.462 0.427 RESID 38 (D): CB 39.895 39.895 40.309 -0.414 RESID 38 (D): H 8.857 8.857 8.814 0.043 RESID 39 (E): N 118.596 118.596 119.359 -0.763 RESID 39 (E): HA 4.120 4.120 4.115 0.005 RESID 39 (E): C 179.052 179.052 178.839 0.213 RESID 39 (E): CA 59.662 59.662 59.135 0.527 RESID 39 (E): CB 28.823 28.823 29.532 -0.709 RESID 39 (E): H 8.389 8.389 8.617 -0.228 RESID 40 (D): N 121.412 121.412 120.739 0.673 RESID 40 (D): HA 4.460 4.460 4.496 -0.036 RESID 40 (D): C 179.307 179.307 178.991 0.316 RESID 40 (D): CA 57.164 57.164 57.300 -0.136 RESID 40 (D): CB 41.229 41.229 40.485 0.744 RESID 40 (D): H 7.768 7.768 7.927 -0.159 RESID 41 (V): N 121.053 121.053 120.273 0.780 RESID 41 (V): HA 3.605 3.605 3.857 -0.252 RESID 41 (V): C 177.685 177.685 177.910 -0.225 RESID 41 (V): CA 67.286 67.286 67.048 0.238 RESID 41 (V): CB 31.498 31.498 31.865 -0.367 RESID 41 (V): H 8.215 8.215 8.080 0.135 RESID 42 (D): N 120.507 120.507 118.805 1.702 RESID 42 (D): HA 4.213 4.213 4.453 -0.240 RESID 42 (D): C 179.444 179.444 178.378 1.066 RESID 42 (D): CA 57.744 57.744 57.603 0.141 RESID 42 (D): CB 40.082 40.082 41.008 -0.926 RESID 42 (D): H 8.527 8.527 7.747 0.780 RESID 43 (E): N 121.091 121.091 120.298 0.793 RESID 43 (E): HA 4.119 4.119 4.085 0.034 RESID 43 (E): C 178.328 178.328 179.089 -0.761 RESID 43 (E): CA 59.264 59.264 59.521 -0.257 RESID 43 (E): CB 29.277 29.277 29.819 -0.542 RESID 43 (E): H 7.758 7.758 8.116 -0.358 RESID 44 (I): N 120.248 120.248 119.822 0.426 RESID 44 (I): HA 3.957 3.957 3.766 0.191 RESID 44 (I): C 179.412 179.412 177.974 1.438 RESID 44 (I): CA 64.747 64.747 64.971 -0.224 RESID 44 (I): CB 38.919 38.919 38.136 0.783 RESID 44 (I): H 7.934 7.934 8.250 -0.316 RESID 45 (F): N 124.028 124.028 121.363 2.665 RESID 45 (F): HA 3.126 3.126 3.680 -0.554 RESID 45 (F): C 176.732 176.732 177.369 -0.637 RESID 45 (F): CA 62.039 62.039 61.301 0.738 RESID 45 (F): CB 38.562 38.562 38.681 -0.119 RESID 45 (F): H 9.019 9.019 8.333 0.686 RESID 46 (G): N 104.229 104.229 105.860 -1.631 RESID 46 (G): C 176.365 176.365 176.145 0.220 RESID 46 (G): CA 47.055 47.055 47.124 -0.069 RESID 46 (G): H 8.219 8.219 8.583 -0.364 RESID 47 (D): N 119.686 119.686 121.788 -2.102 RESID 47 (D): HA 4.343 4.343 4.446 -0.103 RESID 47 (D): C 178.101 178.101 177.741 0.360 RESID 47 (D): CA 56.235 56.235 56.487 -0.252 RESID 47 (D): CB 40.558 40.558 40.390 0.168 RESID 47 (D): H 8.106 8.106 8.007 0.099 RESID 48 (S): N 113.923 113.923 112.713 1.210 RESID 48 (S): HA 4.281 4.281 4.229 0.052 RESID 48 (S): C 173.432 173.432 174.287 -0.855 RESID 48 (S): CA 59.878 59.878 60.405 -0.527 RESID 48 (S): CB 63.709 63.709 63.566 0.143 RESID 48 (S): H 7.567 7.567 7.792 -0.225 RESID 49 (D): N 121.595 121.595 121.885 -0.290 RESID 49 (D): HA 4.424 4.424 4.678 -0.254 RESID 49 (D): C 177.055 177.055 177.355 -0.300 RESID 49 (D): CA 51.836 51.836 52.862 -1.026 RESID 49 (D): CB 38.427 38.427 39.182 -0.756 RESID 49 (D): H 7.323 7.323 7.591 -0.268 RESID 50 (T): N 119.204 119.204 120.275 -1.071 RESID 50 (T): HA 3.863 3.863 4.018 -0.155 RESID 50 (T): C 176.041 176.041 175.560 0.481 RESID 50 (T): CA 65.351 65.351 65.414 -0.063 RESID 50 (T): CB 68.597 68.597 68.990 -0.393 RESID 50 (T): H 7.841 7.841 8.184 -0.343 RESID 51 (D): N 117.233 117.233 118.885 -1.652 RESID 51 (D): HA 4.607 4.607 4.620 -0.013 RESID 51 (D): C 175.994 175.994 175.379 0.615 RESID 51 (D): CA 52.795 52.795 54.978 -2.183 RESID 51 (D): CB 39.098 39.098 40.821 -1.723 RESID 51 (D): H 7.972 7.972 8.386 -0.414 RESID 52 (K): N 113.938 113.938 115.719 -1.781 RESID 52 (K): HA 3.961 3.961 4.074 -0.113 RESID 52 (K): C 176.126 176.126 175.745 0.381 RESID 52 (K): CA 56.238 56.238 57.117 -0.879 RESID 52 (K): CB 28.711 28.711 29.661 -0.950 RESID 52 (K): H 7.729 7.729 7.896 -0.167 RESID 53 (N): N 117.127 117.127 117.177 -0.050 RESID 53 (N): HA 4.764 4.764 4.753 0.011 RESID 53 (N): C 177.056 177.056 176.384 0.672 RESID 53 (N): CA 51.626 51.626 52.324 -0.698 RESID 53 (N): CB 37.742 37.742 38.998 -1.256 RESID 53 (N): H 8.193 8.193 8.268 -0.075 RESID 54 (G): N 113.327 113.327 109.911 3.416 RESID 54 (G): C 172.983 172.983 173.544 -0.561 RESID 54 (G): CA 45.671 45.671 45.447 0.225 RESID 54 (G): H 10.782 10.782 9.025 1.757 RESID 55 (R): N 115.634 115.634 118.433 -2.799 RESID 55 (R): HA 4.826 4.826 5.145 -0.319 RESID 55 (R): C 173.745 173.745 174.962 -1.217 RESID 55 (R): CA 54.044 54.044 53.662 0.382 RESID 55 (R): CB 33.457 33.457 33.723 -0.266 RESID 55 (R): H 7.501 7.501 8.440 -0.939 RESID 56 (I): N 127.446 127.446 123.339 4.107 RESID 56 (I): HA 5.127 5.127 4.674 0.453 RESID 56 (I): C 175.886 175.886 175.692 0.194 RESID 56 (I): CA 58.892 58.892 60.785 -1.893 RESID 56 (I): CB 36.907 36.907 39.406 -2.499 RESID 56 (I): H 9.592 9.592 8.895 0.697 RESID 57 (D): N 129.499 129.499 127.900 1.599 RESID 57 (D): HA 5.185 5.185 4.977 0.208 RESID 57 (D): C 175.630 175.630 177.239 -1.609 RESID 57 (D): CA 52.329 52.329 53.283 -0.954 RESID 57 (D): CB 42.175 42.175 43.279 -1.103 RESID 57 (D): H 9.267 9.267 9.069 0.198 RESID 58 (F): N 118.391 118.391 121.509 -3.118 RESID 58 (F): HA 3.761 3.761 3.765 -0.004 RESID 58 (F): C 176.306 176.306 176.435 -0.129 RESID 58 (F): CA 61.806 61.806 61.902 -0.096 RESID 58 (F): CB 38.539 38.539 38.816 -0.276 RESID 58 (F): H 8.799 8.799 8.942 -0.143 RESID 59 (D): N 118.077 118.077 116.729 1.348 RESID 59 (D): HA 4.167 4.167 4.240 -0.073 RESID 59 (D): C 179.808 179.808 178.768 1.040 RESID 59 (D): CA 57.781 57.781 57.896 -0.115 RESID 59 (D): CB 41.399 41.399 39.786 1.613 RESID 59 (D): H 7.930 7.930 8.680 -0.750 RESID 60 (E): N 117.047 117.047 119.527 -2.480 RESID 60 (E): HA 3.967 3.967 4.031 -0.064 RESID 60 (E): C 180.287 180.287 178.272 2.015 RESID 60 (E): CA 58.326 58.326 59.053 -0.728 RESID 60 (E): CB 29.925 29.925 29.471 0.454 RESID 60 (E): H 7.331 7.331 8.314 -0.983 RESID 61 (F): N 124.075 124.075 122.095 1.980 RESID 61 (F): HA 4.155 4.155 4.261 -0.106 RESID 61 (F): C 176.012 176.012 176.611 -0.599 RESID 61 (F): CA 61.100 61.100 61.598 -0.498 RESID 61 (F): CB 39.493 39.493 39.181 0.312 RESID 61 (F): H 9.079 9.079 8.423 0.656 RESID 62 (L): N 119.964 119.964 118.871 1.093 RESID 62 (L): HA 3.501 3.501 3.601 -0.100 RESID 62 (L): C 179.855 179.855 179.002 0.853 RESID 62 (L): CA 58.109 58.109 58.017 0.093 RESID 62 (L): CB 40.495 40.495 41.267 -0.772 RESID 62 (L): H 8.416 8.416 8.313 0.103 RESID 63 (K): N 121.221 121.221 118.539 2.682 RESID 63 (K): HA 4.060 4.060 4.191 -0.131 RESID 63 (K): C 178.875 178.875 179.182 -0.307 RESID 63 (K): CA 58.288 58.288 58.959 -0.671 RESID 63 (K): CB 31.683 31.683 32.373 -0.690 RESID 63 (K): H 8.804 8.804 7.336 1.468 RESID 64 (M): N 119.896 119.896 121.017 -1.121 RESID 64 (M): HA 4.108 4.108 3.993 0.115 RESID 64 (M): C 178.427 178.427 177.371 1.056 RESID 64 (M): CA 58.374 58.374 58.813 -0.439 RESID 64 (M): CB 32.200 32.200 32.896 -0.696 RESID 64 (M): H 7.895 7.895 8.092 -0.197 RESID 65 (M): N 116.299 116.299 114.500 1.799 RESID 65 (M): HA 4.337 4.337 4.193 0.144 RESID 65 (M): C 178.184 178.184 179.255 -1.071 RESID 65 (M): CA 55.118 55.118 56.205 -1.087 RESID 65 (M): CB 30.790 30.790 30.875 -0.084 RESID 65 (M): H 7.859 7.859 8.068 -0.209 RESID 66 (E): N 119.624 119.624 121.850 -2.226 RESID 66 (E): HA 4.091 4.091 4.028 0.063 RESID 66 (E): C 177.017 177.017 177.498 -0.481 RESID 66 (E): CA 58.092 58.092 58.883 -0.791 RESID 66 (E): CB 29.619 29.619 29.743 -0.124 RESID 66 (E): H 7.568 7.568 7.973 -0.405 RESID 67 (N): N 116.153 116.153 116.385 -0.232 RESID 67 (N): HA 4.776 4.776 4.897 -0.121 RESID 67 (N): C 175.231 175.231 174.324 0.907 RESID 67 (N): CA 53.440 53.440 52.629 0.811 RESID 67 (N): CB 39.284 39.284 38.797 0.487 RESID 67 (N): H 7.819 7.819 7.783 0.036 RESID 68 (V): N 119.217 119.217 120.019 -0.802 RESID 68 (V): HA 4.147 4.147 3.939 0.208 RESID 68 (V): C 175.101 175.101 176.288 -1.187 RESID 68 (V): CA 62.576 62.576 63.258 -0.682 RESID 68 (V): CB 32.250 32.250 32.826 -0.576 RESID 68 (V): H 7.641 7.641 7.163 0.478 N HA C CA CB H RESID 3 (E): 1.825 0.046 -0.098 -0.277 0.051 -0.265 RESID 4 (E): 1.215 -0.006 0.780 0.177 -0.172 0.499 RESID 5 (L): 0.601 0.126 0.209 0.393 -0.129 0.055 RESID 6 (S): -0.424 -0.131 0.004 -0.448 -0.584 -0.124 RESID 7 (E): -0.069 0.099 -0.711 -0.458 -0.608 0.115 RESID 8 (C): -0.610 0.438 -0.762 -1.079 -1.096 0.010 RESID 9 (F): -1.285 -0.180 -1.012 0.416 0.583 -0.092 RESID 10 (R): -2.477 0.133 0.489 -0.261 -0.196 -0.185 RESID 11 (I): 0.207 -0.185 0.682 -0.439 -0.986 0.291 RESID 12 (F): 1.370 0.167 0.062 2.205 0.404 -0.071 RESID 13 (D): -0.271 -0.114 0.245 -1.104 -1.465 -0.150 RESID 14 (K): 1.436 -0.077 0.037 0.622 0.420 -0.690 RESID 15 (D): -3.621 0.090 0.216 -3.256 -1.917 -0.578 RESID 16 (G): 1.786 ----- 0.143 1.582 ----- -0.896 RESID 17 (N): -0.524 -0.218 -0.594 0.285 -1.584 0.017 RESID 18 (G): 4.762 ----- -0.415 -0.389 ----- 1.929 RESID 19 (F): -3.331 -0.180 -1.324 -1.163 0.139 -0.982 RESID 20 (I): 3.691 0.327 -0.034 -0.540 -0.045 0.686 RESID 21 (D): 2.073 0.013 -1.540 -0.758 -1.821 0.171 RESID 22 (R): -3.720 0.192 0.731 -2.097 -1.551 -0.034 RESID 23 (E): 5.238 0.123 1.318 -0.432 -0.297 -0.213 RESID 24 (E): 2.507 0.107 0.646 -0.710 0.960 0.872 RESID 25 (F): -2.631 -0.212 -0.487 -0.153 1.549 0.274 RESID 26 (G): -3.562 ----- -0.346 -0.180 ----- -0.459 RESID 27 (D): -3.152 0.151 -1.041 -0.140 0.096 -0.169 RESID 28 (I): -1.643 0.160 0.390 -1.201 -0.594 -0.596 RESID 29 (I): -2.012 0.328 0.129 -4.258 -1.242 -0.557 RESID 30 (R): 1.571 0.141 -0.863 -0.518 -0.322 0.490 RESID 31 (L): -0.109 0.065 -0.004 -0.270 -0.080 -0.430 RESID 32 (T): 0.428 -0.024 0.007 0.397 0.353 -0.301 RESID 33 (G): -1.851 ----- -0.023 0.448 ----- 0.137 RESID 34 (E): 0.299 -0.300 -0.041 1.586 -0.847 -0.422 RESID 35 (Q): 1.177 -0.205 -0.163 0.383 -0.541 0.214 RESID 36 (L): -0.481 -0.005 0.603 0.338 -0.886 -0.441 RESID 37 (T): 1.414 -0.029 0.185 0.017 0.312 -0.026 RESID 38 (D): -0.286 -0.115 -0.802 0.427 -0.414 0.043 RESID 39 (E): -0.763 0.005 0.213 0.527 -0.709 -0.228 RESID 40 (D): 0.673 -0.036 0.316 -0.136 0.744 -0.159 RESID 41 (V): 0.780 -0.252 -0.225 0.238 -0.367 0.135 RESID 42 (D): 1.702 -0.240 1.066 0.141 -0.926 0.780 RESID 43 (E): 0.793 0.034 -0.761 -0.257 -0.542 -0.358 RESID 44 (I): 0.426 0.191 1.438 -0.224 0.783 -0.316 RESID 45 (F): 2.665 -0.554 -0.637 0.738 -0.119 0.686 RESID 46 (G): -1.631 ----- 0.220 -0.069 ----- -0.364 RESID 47 (D): -2.102 -0.103 0.360 -0.252 0.168 0.099 RESID 48 (S): 1.210 0.052 -0.855 -0.527 0.143 -0.225 RESID 49 (D): -0.290 -0.254 -0.300 -1.026 -0.756 -0.268 RESID 50 (T): -1.071 -0.155 0.481 -0.063 -0.393 -0.343 RESID 51 (D): -1.652 -0.013 0.615 -2.183 -1.723 -0.414 RESID 52 (K): -1.781 -0.113 0.381 -0.879 -0.950 -0.167 RESID 53 (N): -0.050 0.011 0.672 -0.698 -1.256 -0.075 RESID 54 (G): 3.416 ----- -0.561 0.225 ----- 1.757 RESID 55 (R): -2.799 -0.319 -1.217 0.382 -0.266 -0.939 RESID 56 (I): 4.107 0.453 0.194 -1.893 -2.499 0.697 RESID 57 (D): 1.599 0.208 -1.609 -0.954 -1.103 0.198 RESID 58 (F): -3.118 -0.004 -0.129 -0.096 -0.276 -0.143 RESID 59 (D): 1.348 -0.073 1.040 -0.115 1.613 -0.750 RESID 60 (E): -2.480 -0.064 2.015 -0.728 0.454 -0.983 RESID 61 (F): 1.980 -0.106 -0.599 -0.498 0.312 0.656 RESID 62 (L): 1.093 -0.100 0.853 0.093 -0.772 0.103 RESID 63 (K): 2.682 -0.131 -0.307 -0.671 -0.690 1.468 RESID 64 (M): -1.121 0.115 1.056 -0.439 -0.696 -0.197 RESID 65 (M): 1.799 0.144 -1.071 -1.087 -0.084 -0.209 RESID 66 (E): -2.226 0.063 -0.481 -0.791 -0.124 -0.405 RESID 67 (N): -0.232 -0.121 0.907 0.811 0.487 0.036 RESID 68 (V): -0.802 0.208 -1.187 -0.682 -0.576 0.478 DATA CS_STAT_INFO N RMS: 2.070 ppm Count: 67 Average Difference: -0.047 +/- 2.085 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 73 Average Difference: -0.051 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.738 ppm Count: 67 Average Difference: 0.020 +/- 0.743 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 67 Average Difference: 0.321 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 61 Average Difference: 0.377 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 67 Average Difference: 0.018 +/- 0.566 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.256 0.048 RESID 2 (E): HA 4.059 4.059 3.986 0.073 RESID 2 (E): C 178.560 178.560 178.467 0.093 RESID 2 (E): CA 59.898 59.898 59.629 0.269 RESID 2 (E): CB 29.215 29.215 29.435 -0.220 RESID 2 (E): H 8.881 8.881 8.911 -0.030 RESID 3 (E): N 120.033 120.033 119.662 0.371 RESID 3 (E): HA 4.155 4.155 4.202 -0.047 RESID 3 (E): C 179.048 179.048 179.026 0.022 RESID 3 (E): CA 59.270 59.270 59.438 -0.168 RESID 3 (E): CB 29.343 29.343 29.290 0.053 RESID 3 (E): H 8.528 8.528 8.729 -0.201 RESID 4 (E): N 120.958 120.958 119.660 1.298 RESID 4 (E): HA 4.176 4.176 4.131 0.045 RESID 4 (E): C 179.840 179.840 179.040 0.800 RESID 4 (E): CA 58.953 58.953 59.321 -0.368 RESID 4 (E): CB 29.586 29.586 29.567 0.019 RESID 4 (E): H 8.101 8.101 8.406 -0.305 RESID 5 (L): N 120.900 120.900 119.697 1.203 RESID 5 (L): HA 4.395 4.395 4.282 0.113 RESID 5 (L): C 179.432 179.432 178.986 0.446 RESID 5 (L): CA 57.940 57.940 57.292 0.648 RESID 5 (L): CB 41.647 41.647 41.792 -0.145 RESID 5 (L): H 8.570 8.570 8.589 -0.019 RESID 6 (S): N 116.354 116.354 116.253 0.101 RESID 6 (S): HA 4.261 4.261 4.482 -0.221 RESID 6 (S): C 176.745 176.745 176.797 -0.052 RESID 6 (S): CA 61.992 61.992 62.191 -0.199 RESID 6 (S): CB 62.341 62.341 62.946 -0.605 RESID 6 (S): H 8.604 8.604 8.446 0.158 RESID 7 (E): N 122.072 122.072 121.875 0.197 RESID 7 (E): HA 4.190 4.190 4.093 0.097 RESID 7 (E): C 178.189 178.189 178.983 -0.794 RESID 7 (E): CA 58.831 58.831 59.329 -0.498 RESID 7 (E): CB 28.965 28.965 29.595 -0.630 RESID 7 (E): H 7.720 7.720 7.772 -0.052 RESID 8 (C): N 117.904 117.904 118.616 -0.712 RESID 8 (C): HA 4.053 4.053 3.656 0.397 RESID 8 (C): C 175.681 175.681 176.376 -0.695 RESID 8 (C): CA 62.437 62.437 63.466 -1.029 RESID 8 (C): CB 26.416 26.416 27.429 -1.013 RESID 8 (C): H 8.019 8.019 7.994 0.025 RESID 9 (F): N 119.590 119.590 120.955 -1.365 RESID 9 (F): HA 3.351 3.351 3.521 -0.170 RESID 9 (F): C 175.681 175.681 176.716 -1.035 RESID 9 (F): CA 62.181 62.181 61.727 0.454 RESID 9 (F): CB 39.277 39.277 38.779 0.498 RESID 9 (F): H 8.427 8.427 8.554 -0.127 RESID 10 (R): N 114.910 114.910 119.280 -4.370 RESID 10 (R): HA 3.953 3.953 3.806 0.147 RESID 10 (R): C 178.486 178.486 178.079 0.407 RESID 10 (R): CA 58.967 58.967 59.499 -0.532 RESID 10 (R): CB 29.948 29.948 30.106 -0.158 RESID 10 (R): H 7.558 7.558 7.711 -0.153 RESID 11 (I): N 118.349 118.349 118.220 0.129 RESID 11 (I): HA 3.582 3.582 3.745 -0.163 RESID 11 (I): C 178.112 178.112 177.824 0.288 RESID 11 (I): CA 63.622 63.622 64.418 -0.796 RESID 11 (I): CB 37.340 37.340 38.204 -0.864 RESID 11 (I): H 7.592 7.592 7.387 0.205 RESID 12 (F): N 116.960 116.960 115.710 1.250 RESID 12 (F): HA 4.477 4.477 4.279 0.198 RESID 12 (F): C 176.714 176.714 176.723 -0.009 RESID 12 (F): CA 58.669 58.669 56.422 2.247 RESID 12 (F): CB 39.165 39.165 38.642 0.523 RESID 12 (F): H 7.554 7.554 7.783 -0.229 RESID 13 (D): N 119.667 119.667 119.842 -0.175 RESID 13 (D): HA 4.474 4.474 4.398 0.076 RESID 13 (D): C 176.772 176.772 176.119 0.653 RESID 13 (D): CA 52.106 52.106 53.000 -0.894 RESID 13 (D): CB 37.794 37.794 38.891 -1.097 RESID 13 (D): H 7.725 7.725 7.944 -0.219 RESID 14 (K): N 125.111 125.111 122.221 2.890 RESID 14 (K): HA 3.933 3.933 4.068 -0.135 RESID 14 (K): C 178.180 178.180 177.573 0.607 RESID 14 (K): CA 59.277 59.277 58.251 1.026 RESID 14 (K): CB 32.988 32.988 32.516 0.472 RESID 14 (K): H 7.577 7.577 7.917 -0.340 RESID 15 (D): N 114.010 114.010 115.644 -1.634 RESID 15 (D): HA 4.588 4.588 4.618 -0.030 RESID 15 (D): C 177.680 177.680 176.583 1.097 RESID 15 (D): CA 52.565 52.565 53.889 -1.324 RESID 15 (D): CB 39.322 39.322 41.019 -1.697 RESID 15 (D): H 8.032 8.032 8.086 -0.054 RESID 16 (G): N 109.187 109.187 107.993 1.194 RESID 16 (G): C 175.043 175.043 175.040 0.003 RESID 16 (G): CA 47.001 47.001 45.528 1.473 RESID 16 (G): H 7.713 7.713 7.703 0.010 RESID 17 (N): N 118.569 118.569 118.987 -0.418 RESID 17 (N): HA 4.600 4.600 4.496 0.104 RESID 17 (N): C 176.026 176.026 176.396 -0.370 RESID 17 (N): CA 52.265 52.265 53.059 -0.794 RESID 17 (N): CB 37.340 37.340 38.580 -1.240 RESID 17 (N): H 8.118 8.118 8.524 -0.406 RESID 18 (G): N 112.477 112.477 107.938 4.539 RESID 18 (G): C 172.479 172.479 173.407 -0.928 RESID 18 (G): CA 45.110 45.110 45.410 -0.300 RESID 18 (G): H 10.596 10.596 8.819 1.777 RESID 19 (F): N 113.792 113.792 113.226 0.566 RESID 19 (F): HA 5.291 5.291 5.342 -0.051 RESID 19 (F): C 173.646 173.646 173.128 0.518 RESID 19 (F): CA 55.516 55.516 56.105 -0.589 RESID 19 (F): CB 43.196 43.196 40.864 2.332 RESID 19 (F): H 7.500 7.500 7.117 0.383 RESID 20 (I): N 126.629 126.629 120.962 5.667 RESID 20 (I): HA 5.051 5.051 4.397 0.654 RESID 20 (I): C 175.764 175.764 174.960 0.804 RESID 20 (I): CA 58.933 58.933 60.021 -1.088 RESID 20 (I): CB 37.846 37.846 38.428 -0.582 RESID 20 (I): H 9.988 9.988 8.935 1.053 RESID 21 (D): N 129.797 129.797 127.496 2.301 RESID 21 (D): HA 5.124 5.124 5.354 -0.230 RESID 21 (D): C 175.686 175.686 177.420 -1.734 RESID 21 (D): CA 52.214 52.214 52.264 -0.050 RESID 21 (D): CB 41.907 41.907 44.203 -2.296 RESID 21 (D): H 9.322 9.322 9.065 0.257 RESID 22 (R): N 118.041 118.041 119.990 -1.949 RESID 22 (R): HA 3.359 3.359 3.993 -0.634 RESID 22 (R): C 178.803 178.803 178.490 0.313 RESID 22 (R): CA 58.193 58.193 60.550 -2.357 RESID 22 (R): CB 28.264 28.264 29.971 -1.707 RESID 22 (R): H 8.564 8.564 8.553 0.011 RESID 23 (E): N 122.771 122.771 119.319 3.452 RESID 23 (E): HA 4.108 4.108 4.064 0.044 RESID 23 (E): C 180.100 180.100 178.814 1.286 RESID 23 (E): CA 59.392 59.392 59.685 -0.293 RESID 23 (E): CB 28.950 28.950 29.162 -0.212 RESID 23 (E): H 8.309 8.309 8.732 -0.423 RESID 24 (E): N 122.272 122.272 119.741 2.531 RESID 24 (E): HA 4.179 4.179 4.133 0.046 RESID 24 (E): C 179.466 179.466 178.717 0.749 RESID 24 (E): CA 58.237 58.237 59.503 -1.266 RESID 24 (E): CB 30.455 30.455 29.138 1.317 RESID 24 (E): H 9.062 9.062 8.543 0.519 RESID 25 (F): N 118.985 118.985 121.058 -2.073 RESID 25 (F): HA 4.050 4.050 4.233 -0.183 RESID 25 (F): C 176.876 176.876 177.260 -0.384 RESID 25 (F): CA 60.766 60.766 60.977 -0.211 RESID 25 (F): CB 40.514 40.514 39.074 1.440 RESID 25 (F): H 8.931 8.931 8.601 0.330 RESID 26 (G): N 103.509 103.509 106.958 -3.449 RESID 26 (G): C 175.475 175.475 175.837 -0.362 RESID 26 (G): CA 47.163 47.163 47.454 -0.291 RESID 26 (G): H 7.891 7.891 8.234 -0.343 RESID 27 (D): N 119.470 119.470 122.395 -2.925 RESID 27 (D): HA 4.545 4.545 4.413 0.132 RESID 27 (D): C 177.555 177.555 178.520 -0.965 RESID 27 (D): CA 56.657 56.657 56.675 -0.018 RESID 27 (D): CB 40.521 40.521 40.468 0.053 RESID 27 (D): H 7.492 7.492 7.384 0.108 RESID 28 (I): N 119.005 119.005 120.768 -1.763 RESID 28 (I): HA 3.222 3.222 3.070 0.152 RESID 28 (I): C 178.112 178.112 177.665 0.447 RESID 28 (I): CA 63.693 63.693 64.903 -1.210 RESID 28 (I): CB 36.967 36.967 37.492 -0.525 RESID 28 (I): H 7.290 7.290 7.838 -0.548 RESID 29 (I): N 118.036 118.036 119.769 -1.733 RESID 29 (I): HA 3.792 3.792 3.428 0.364 RESID 29 (I): C 178.396 178.396 178.230 0.166 RESID 29 (I): CA 61.114 61.114 65.722 -4.609 RESID 29 (I): CB 36.103 36.103 37.404 -1.300 RESID 29 (I): H 7.217 7.217 7.980 -0.763 RESID 30 (R): N 120.280 120.280 118.641 1.639 RESID 30 (R): HA 4.165 4.165 4.038 0.127 RESID 30 (R): C 178.243 178.243 178.985 -0.742 RESID 30 (R): CA 58.528 58.528 58.834 -0.306 RESID 30 (R): CB 29.873 29.873 30.134 -0.261 RESID 30 (R): H 7.748 7.748 7.323 0.425 RESID 31 (L): N 119.077 119.077 119.418 -0.341 RESID 31 (L): HA 4.211 4.211 4.116 0.095 RESID 31 (L): C 178.573 178.573 178.659 -0.086 RESID 31 (L): CA 56.866 56.866 57.208 -0.342 RESID 31 (L): CB 41.900 41.900 41.964 -0.064 RESID 31 (L): H 7.614 7.614 8.011 -0.397 RESID 32 (T): N 108.038 108.038 107.747 0.291 RESID 32 (T): HA 4.346 4.346 4.310 0.036 RESID 32 (T): C 175.796 175.796 175.822 -0.026 RESID 32 (T): CA 62.532 62.532 62.322 0.210 RESID 32 (T): CB 70.251 70.251 69.724 0.527 RESID 32 (T): H 7.652 7.652 8.064 -0.412 RESID 33 (G): N 109.261 109.261 110.694 -1.433 RESID 33 (G): C 174.020 174.020 174.116 -0.096 RESID 33 (G): CA 45.617 45.617 45.120 0.497 RESID 33 (G): H 7.812 7.812 7.596 0.216 RESID 34 (E): N 120.265 120.265 120.079 0.186 RESID 34 (E): HA 4.264 4.264 4.562 -0.298 RESID 34 (E): C 176.124 176.124 176.359 -0.235 RESID 34 (E): CA 56.198 56.198 54.564 1.634 RESID 34 (E): CB 30.221 30.221 30.981 -0.760 RESID 34 (E): H 7.857 7.857 8.355 -0.498 RESID 35 (Q): N 122.159 122.159 120.480 1.679 RESID 35 (Q): HA 4.319 4.319 4.524 -0.205 RESID 35 (Q): C 174.957 174.957 174.845 0.112 RESID 35 (Q): CA 55.489 55.489 54.949 0.540 RESID 35 (Q): CB 27.772 27.772 27.719 0.053 RESID 35 (Q): H 8.683 8.683 8.473 0.210 RESID 36 (L): N 124.703 124.703 123.031 1.672 RESID 36 (L): HA 4.764 4.764 4.618 0.146 RESID 36 (L): C 177.647 177.647 176.719 0.928 RESID 36 (L): CA 53.868 53.868 53.715 0.153 RESID 36 (L): CB 44.448 44.448 44.353 0.095 RESID 36 (L): H 7.790 7.790 7.931 -0.141 RESID 37 (T): N 114.475 114.475 112.030 2.445 RESID 37 (T): HA 4.485 4.485 4.659 -0.174 RESID 37 (T): C 175.339 175.339 175.005 0.334 RESID 37 (T): CA 60.591 60.591 59.875 0.716 RESID 37 (T): CB 71.227 71.227 71.520 -0.293 RESID 37 (T): H 9.146 9.146 9.133 0.013 RESID 38 (D): N 120.839 120.839 119.948 0.891 RESID 38 (D): HA 4.255 4.255 4.403 -0.148 RESID 38 (D): C 177.870 177.870 178.408 -0.538 RESID 38 (D): CA 57.889 57.889 57.283 0.606 RESID 38 (D): CB 39.895 39.895 40.353 -0.458 RESID 38 (D): H 8.857 8.857 8.822 0.035 RESID 39 (E): N 118.596 118.596 118.561 0.035 RESID 39 (E): HA 4.120 4.120 4.100 0.020 RESID 39 (E): C 179.052 179.052 178.247 0.805 RESID 39 (E): CA 59.662 59.662 58.983 0.679 RESID 39 (E): CB 28.823 28.823 29.605 -0.782 RESID 39 (E): H 8.389 8.389 8.030 0.359 RESID 40 (D): N 121.412 121.412 120.000 1.412 RESID 40 (D): HA 4.460 4.460 4.606 -0.146 RESID 40 (D): C 179.307 179.307 178.723 0.584 RESID 40 (D): CA 57.164 57.164 56.908 0.256 RESID 40 (D): CB 41.229 41.229 41.069 0.160 RESID 40 (D): H 7.768 7.768 7.490 0.278 RESID 41 (V): N 121.053 121.053 121.586 -0.533 RESID 41 (V): HA 3.605 3.605 3.852 -0.247 RESID 41 (V): C 177.685 177.685 177.934 -0.249 RESID 41 (V): CA 67.286 67.286 67.026 0.260 RESID 41 (V): CB 31.498 31.498 31.900 -0.402 RESID 41 (V): H 8.215 8.215 8.376 -0.161 RESID 42 (D): N 120.507 120.507 119.259 1.248 RESID 42 (D): HA 4.213 4.213 4.425 -0.212 RESID 42 (D): C 179.444 179.444 178.769 0.675 RESID 42 (D): CA 57.744 57.744 57.621 0.123 RESID 42 (D): CB 40.082 40.082 40.236 -0.154 RESID 42 (D): H 8.527 8.527 8.168 0.359 RESID 43 (E): N 121.091 121.091 120.910 0.181 RESID 43 (E): HA 4.119 4.119 4.084 0.035 RESID 43 (E): C 178.328 178.328 178.977 -0.649 RESID 43 (E): CA 59.264 59.264 59.459 -0.195 RESID 43 (E): CB 29.277 29.277 29.740 -0.463 RESID 43 (E): H 7.758 7.758 7.724 0.034 RESID 44 (I): N 120.248 120.248 119.918 0.330 RESID 44 (I): HA 3.957 3.957 3.689 0.268 RESID 44 (I): C 179.412 179.412 177.847 1.565 RESID 44 (I): CA 64.747 64.747 65.222 -0.475 RESID 44 (I): CB 38.919 38.919 38.055 0.864 RESID 44 (I): H 7.934 7.934 8.105 -0.171 RESID 45 (F): N 124.028 124.028 121.062 2.966 RESID 45 (F): HA 3.126 3.126 3.969 -0.843 RESID 45 (F): C 176.732 176.732 177.519 -0.787 RESID 45 (F): CA 62.039 62.039 61.553 0.485 RESID 45 (F): CB 38.562 38.562 38.747 -0.185 RESID 45 (F): H 9.019 9.019 8.483 0.536 RESID 46 (G): N 104.229 104.229 106.487 -2.258 RESID 46 (G): C 176.365 176.365 175.344 1.021 RESID 46 (G): CA 47.055 47.055 46.901 0.154 RESID 46 (G): H 8.219 8.219 8.259 -0.040 RESID 47 (D): N 119.686 119.686 120.008 -0.322 RESID 47 (D): HA 4.343 4.343 4.488 -0.145 RESID 47 (D): C 178.101 178.101 177.629 0.472 RESID 47 (D): CA 56.235 56.235 56.080 0.155 RESID 47 (D): CB 40.558 40.558 40.846 -0.288 RESID 47 (D): H 8.106 8.106 7.918 0.188 RESID 48 (S): N 113.923 113.923 112.677 1.246 RESID 48 (S): HA 4.281 4.281 4.288 -0.007 RESID 48 (S): C 173.432 173.432 174.396 -0.964 RESID 48 (S): CA 59.878 59.878 60.409 -0.531 RESID 48 (S): CB 63.709 63.709 63.723 -0.014 RESID 48 (S): H 7.567 7.567 7.906 -0.339 RESID 49 (D): N 121.595 121.595 121.628 -0.033 RESID 49 (D): HA 4.424 4.424 4.810 -0.386 RESID 49 (D): C 177.055 177.055 176.720 0.335 RESID 49 (D): CA 51.836 51.836 53.336 -1.500 RESID 49 (D): CB 38.427 38.427 39.471 -1.044 RESID 49 (D): H 7.323 7.323 7.694 -0.371 RESID 50 (T): N 119.204 119.204 114.793 4.411 RESID 50 (T): HA 3.863 3.863 4.178 -0.315 RESID 50 (T): C 176.041 176.041 175.691 0.350 RESID 50 (T): CA 65.351 65.351 63.714 1.637 RESID 50 (T): CB 68.597 68.597 69.201 -0.604 RESID 50 (T): H 7.841 7.841 7.684 0.157 RESID 51 (D): N 117.233 117.233 121.017 -3.784 RESID 51 (D): HA 4.607 4.607 4.672 -0.065 RESID 51 (D): C 175.994 175.994 175.243 0.751 RESID 51 (D): CA 52.795 52.795 54.605 -1.810 RESID 51 (D): CB 39.098 39.098 40.702 -1.603 RESID 51 (D): H 7.972 7.972 8.345 -0.373 RESID 52 (K): N 113.938 113.938 115.386 -1.448 RESID 52 (K): HA 3.961 3.961 3.933 0.028 RESID 52 (K): C 176.126 176.126 175.655 0.471 RESID 52 (K): CA 56.238 56.238 57.166 -0.928 RESID 52 (K): CB 28.711 28.711 29.484 -0.773 RESID 52 (K): H 7.729 7.729 7.802 -0.073 RESID 53 (N): N 117.127 117.127 116.547 0.580 RESID 53 (N): HA 4.764 4.764 4.737 0.027 RESID 53 (N): C 177.056 177.056 175.870 1.186 RESID 53 (N): CA 51.626 51.626 52.534 -0.908 RESID 53 (N): CB 37.742 37.742 39.094 -1.352 RESID 53 (N): H 8.193 8.193 8.366 -0.173 RESID 54 (G): N 113.327 113.327 109.096 4.231 RESID 54 (G): C 172.983 172.983 173.104 -0.121 RESID 54 (G): CA 45.671 45.671 45.611 0.060 RESID 54 (G): H 10.782 10.782 8.740 2.042 RESID 55 (R): N 115.634 115.634 114.793 0.841 RESID 55 (R): HA 4.826 4.826 4.773 0.053 RESID 55 (R): C 173.745 173.745 173.932 -0.187 RESID 55 (R): CA 54.044 54.044 54.632 -0.588 RESID 55 (R): CB 33.457 33.457 32.543 0.914 RESID 55 (R): H 7.501 7.501 8.195 -0.694 RESID 56 (I): N 127.446 127.446 121.882 5.564 RESID 56 (I): HA 5.127 5.127 4.739 0.388 RESID 56 (I): C 175.886 175.886 175.630 0.256 RESID 56 (I): CA 58.892 58.892 58.600 0.292 RESID 56 (I): CB 36.907 36.907 36.892 0.014 RESID 56 (I): H 9.592 9.592 8.885 0.707 RESID 57 (D): N 129.499 129.499 128.558 0.941 RESID 57 (D): HA 5.185 5.185 4.883 0.302 RESID 57 (D): C 175.630 175.630 177.117 -1.487 RESID 57 (D): CA 52.329 52.329 53.551 -1.222 RESID 57 (D): CB 42.175 42.175 43.156 -0.981 RESID 57 (D): H 9.267 9.267 8.901 0.366 RESID 58 (F): N 118.391 118.391 121.985 -3.594 RESID 58 (F): HA 3.761 3.761 3.855 -0.094 RESID 58 (F): C 176.306 176.306 176.639 -0.333 RESID 58 (F): CA 61.806 61.806 62.565 -0.759 RESID 58 (F): CB 38.539 38.539 39.225 -0.686 RESID 58 (F): H 8.799 8.799 9.044 -0.245 RESID 59 (D): N 118.077 118.077 118.567 -0.490 RESID 59 (D): HA 4.167 4.167 4.257 -0.090 RESID 59 (D): C 179.808 179.808 178.538 1.270 RESID 59 (D): CA 57.781 57.781 57.734 0.047 RESID 59 (D): CB 41.399 41.399 39.666 1.733 RESID 59 (D): H 7.930 7.930 8.824 -0.894 RESID 60 (E): N 117.047 117.047 119.726 -2.679 RESID 60 (E): HA 3.967 3.967 4.047 -0.080 RESID 60 (E): C 180.287 180.287 178.539 1.748 RESID 60 (E): CA 58.326 58.326 59.134 -0.808 RESID 60 (E): CB 29.925 29.925 29.571 0.354 RESID 60 (E): H 7.331 7.331 8.372 -1.041 RESID 61 (F): N 124.075 124.075 122.068 2.007 RESID 61 (F): HA 4.155 4.155 4.308 -0.153 RESID 61 (F): C 176.012 176.012 176.586 -0.574 RESID 61 (F): CA 61.100 61.100 61.563 -0.463 RESID 61 (F): CB 39.493 39.493 39.214 0.279 RESID 61 (F): H 9.079 9.079 8.557 0.522 RESID 62 (L): N 119.964 119.964 119.547 0.417 RESID 62 (L): HA 3.501 3.501 3.573 -0.072 RESID 62 (L): C 179.855 179.855 178.942 0.913 RESID 62 (L): CA 58.109 58.109 58.089 0.020 RESID 62 (L): CB 40.495 40.495 41.248 -0.753 RESID 62 (L): H 8.416 8.416 8.399 0.017 RESID 63 (K): N 121.221 121.221 118.311 2.910 RESID 63 (K): HA 4.060 4.060 4.035 0.025 RESID 63 (K): C 178.875 178.875 179.193 -0.318 RESID 63 (K): CA 58.288 58.288 59.010 -0.722 RESID 63 (K): CB 31.683 31.683 32.395 -0.712 RESID 63 (K): H 8.804 8.804 7.650 1.154 RESID 64 (M): N 119.896 119.896 120.839 -0.943 RESID 64 (M): HA 4.108 4.108 4.035 0.073 RESID 64 (M): C 178.427 178.427 177.193 1.234 RESID 64 (M): CA 58.374 58.374 58.746 -0.372 RESID 64 (M): CB 32.200 32.200 32.973 -0.773 RESID 64 (M): H 7.895 7.895 8.027 -0.132 RESID 65 (M): N 116.299 116.299 114.323 1.976 RESID 65 (M): HA 4.337 4.337 4.205 0.132 RESID 65 (M): C 178.184 178.184 179.332 -1.148 RESID 65 (M): CA 55.118 55.118 56.318 -1.200 RESID 65 (M): CB 30.790 30.790 31.027 -0.237 RESID 65 (M): H 7.859 7.859 7.999 -0.140 RESID 66 (E): N 119.624 119.624 121.683 -2.059 RESID 66 (E): HA 4.091 4.091 4.033 0.058 RESID 66 (E): C 177.017 177.017 177.535 -0.518 RESID 66 (E): CA 58.092 58.092 58.882 -0.790 RESID 66 (E): CB 29.619 29.619 29.766 -0.147 RESID 66 (E): H 7.568 7.568 7.983 -0.415 RESID 67 (N): N 116.153 116.153 116.237 -0.084 RESID 67 (N): HA 4.776 4.776 4.896 -0.120 RESID 67 (N): C 175.231 175.231 174.327 0.904 RESID 67 (N): CA 53.440 53.440 52.674 0.766 RESID 67 (N): CB 39.284 39.284 38.970 0.314 RESID 67 (N): H 7.819 7.819 7.908 -0.089 RESID 68 (V): N 119.217 119.217 121.609 -2.392 RESID 68 (V): HA 4.147 4.147 4.008 0.139 RESID 68 (V): C 175.101 175.101 176.825 -1.724 RESID 68 (V): CA 62.576 62.576 62.722 -0.146 RESID 68 (V): CB 32.250 32.250 33.036 -0.786 RESID 68 (V): H 7.641 7.641 7.170 0.471 N HA C CA CB H RESID 3 (E): 0.371 -0.047 0.022 -0.168 0.053 -0.201 RESID 4 (E): 1.298 0.045 0.800 -0.368 0.019 -0.305 RESID 5 (L): 1.203 0.113 0.446 0.648 -0.145 -0.019 RESID 6 (S): 0.101 -0.221 -0.052 -0.199 -0.605 0.158 RESID 7 (E): 0.197 0.097 -0.794 -0.498 -0.630 -0.052 RESID 8 (C): -0.712 0.397 -0.695 -1.029 -1.013 0.025 RESID 9 (F): -1.365 -0.170 -1.035 0.454 0.498 -0.127 RESID 10 (R): -4.370 0.147 0.407 -0.532 -0.158 -0.153 RESID 11 (I): 0.129 -0.163 0.288 -0.796 -0.864 0.205 RESID 12 (F): 1.250 0.198 -0.009 2.247 0.523 -0.229 RESID 13 (D): -0.175 0.076 0.653 -0.894 -1.097 -0.219 RESID 14 (K): 2.890 -0.135 0.607 1.026 0.472 -0.340 RESID 15 (D): -1.634 -0.030 1.097 -1.324 -1.697 -0.054 RESID 16 (G): 1.194 ----- 0.003 1.473 ----- 0.010 RESID 17 (N): -0.418 0.104 -0.370 -0.794 -1.240 -0.406 RESID 18 (G): 4.539 ----- -0.928 -0.300 ----- 1.777 RESID 19 (F): 0.566 -0.051 0.518 -0.589 2.332 0.383 RESID 20 (I): 5.667 0.654 0.804 -1.088 -0.582 1.053 RESID 21 (D): 2.301 -0.230 -1.734 -0.050 -2.296 0.257 RESID 22 (R): -1.949 -0.634 0.313 -2.357 -1.707 0.011 RESID 23 (E): 3.452 0.044 1.286 -0.293 -0.212 -0.423 RESID 24 (E): 2.531 0.046 0.749 -1.266 1.317 0.519 RESID 25 (F): -2.073 -0.183 -0.384 -0.211 1.440 0.330 RESID 26 (G): -3.449 ----- -0.362 -0.291 ----- -0.343 RESID 27 (D): -2.925 0.132 -0.965 -0.018 0.053 0.108 RESID 28 (I): -1.763 0.152 0.447 -1.210 -0.525 -0.548 RESID 29 (I): -1.733 0.364 0.166 -4.609 -1.300 -0.763 RESID 30 (R): 1.639 0.127 -0.742 -0.306 -0.261 0.425 RESID 31 (L): -0.341 0.095 -0.086 -0.342 -0.064 -0.397 RESID 32 (T): 0.291 0.036 -0.026 0.210 0.527 -0.412 RESID 33 (G): -1.433 ----- -0.096 0.497 ----- 0.216 RESID 34 (E): 0.186 -0.298 -0.235 1.634 -0.760 -0.498 RESID 35 (Q): 1.679 -0.205 0.112 0.540 0.053 0.210 RESID 36 (L): 1.672 0.146 0.928 0.153 0.095 -0.141 RESID 37 (T): 2.445 -0.174 0.334 0.716 -0.293 0.013 RESID 38 (D): 0.891 -0.148 -0.538 0.606 -0.458 0.035 RESID 39 (E): 0.035 0.020 0.805 0.679 -0.782 0.359 RESID 40 (D): 1.412 -0.146 0.584 0.256 0.160 0.278 RESID 41 (V): -0.533 -0.247 -0.249 0.260 -0.402 -0.161 RESID 42 (D): 1.248 -0.212 0.675 0.123 -0.154 0.359 RESID 43 (E): 0.181 0.035 -0.649 -0.195 -0.463 0.034 RESID 44 (I): 0.330 0.268 1.565 -0.475 0.864 -0.171 RESID 45 (F): 2.966 -0.843 -0.787 0.485 -0.185 0.536 RESID 46 (G): -2.258 ----- 1.021 0.154 ----- -0.040 RESID 47 (D): -0.322 -0.145 0.472 0.155 -0.288 0.188 RESID 48 (S): 1.246 -0.007 -0.964 -0.531 -0.014 -0.339 RESID 49 (D): -0.033 -0.386 0.335 -1.500 -1.044 -0.371 RESID 50 (T): 4.411 -0.315 0.350 1.637 -0.604 0.157 RESID 51 (D): -3.784 -0.065 0.751 -1.810 -1.603 -0.373 RESID 52 (K): -1.448 0.028 0.471 -0.928 -0.773 -0.073 RESID 53 (N): 0.580 0.027 1.186 -0.908 -1.352 -0.173 RESID 54 (G): 4.231 ----- -0.121 0.060 ----- 2.042 RESID 55 (R): 0.841 0.053 -0.187 -0.588 0.914 -0.694 RESID 56 (I): 5.564 0.388 0.256 0.292 0.014 0.707 RESID 57 (D): 0.941 0.302 -1.487 -1.222 -0.981 0.366 RESID 58 (F): -3.594 -0.094 -0.333 -0.759 -0.686 -0.245 RESID 59 (D): -0.490 -0.090 1.270 0.047 1.733 -0.894 RESID 60 (E): -2.679 -0.080 1.748 -0.808 0.354 -1.041 RESID 61 (F): 2.007 -0.153 -0.574 -0.463 0.279 0.522 RESID 62 (L): 0.417 -0.072 0.913 0.020 -0.753 0.017 RESID 63 (K): 2.910 0.025 -0.318 -0.722 -0.712 1.154 RESID 64 (M): -0.943 0.073 1.234 -0.372 -0.773 -0.132 RESID 65 (M): 1.976 0.132 -1.148 -1.200 -0.237 -0.140 RESID 66 (E): -2.059 0.058 -0.518 -0.790 -0.147 -0.415 RESID 67 (N): -0.084 -0.120 0.904 0.766 0.314 -0.089 RESID 68 (V): -2.392 0.139 -1.724 -0.146 -0.786 0.471 DATA CS_STAT_INFO N RMS: 2.191 ppm Count: 67 Average Difference: -0.341 +/- 2.181 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 73 Average Difference: -0.033 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.780 ppm Count: 67 Average Difference: -0.097 +/- 0.780 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 67 Average Difference: 0.262 +/- 0.985 ppm DATA CS_STAT_INFO CB RMS: 0.871 ppm Count: 61 Average Difference: 0.276 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 67 Average Difference: -0.029 +/- 0.521 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.995 -0.691 RESID 2 (E): HA 4.059 4.059 4.107 -0.048 RESID 2 (E): C 178.560 178.560 178.323 0.237 RESID 2 (E): CA 59.898 59.898 59.044 0.854 RESID 2 (E): CB 29.215 29.215 29.383 -0.168 RESID 2 (E): H 8.881 8.881 8.873 0.008 RESID 3 (E): N 120.033 120.033 119.662 0.371 RESID 3 (E): HA 4.155 4.155 4.071 0.084 RESID 3 (E): C 179.048 179.048 178.920 0.128 RESID 3 (E): CA 59.270 59.270 59.639 -0.368 RESID 3 (E): CB 29.343 29.343 29.463 -0.120 RESID 3 (E): H 8.528 8.528 8.768 -0.240 RESID 4 (E): N 120.958 120.958 119.130 1.828 RESID 4 (E): HA 4.176 4.176 4.199 -0.023 RESID 4 (E): C 179.840 179.840 179.147 0.693 RESID 4 (E): CA 58.953 58.953 58.502 0.451 RESID 4 (E): CB 29.586 29.586 29.873 -0.287 RESID 4 (E): H 8.101 8.101 7.657 0.444 RESID 5 (L): N 120.900 120.900 120.274 0.626 RESID 5 (L): HA 4.395 4.395 4.257 0.138 RESID 5 (L): C 179.432 179.432 179.000 0.432 RESID 5 (L): CA 57.940 57.940 57.759 0.181 RESID 5 (L): CB 41.647 41.647 41.809 -0.162 RESID 5 (L): H 8.570 8.570 8.228 0.342 RESID 6 (S): N 116.354 116.354 114.707 1.647 RESID 6 (S): HA 4.261 4.261 4.522 -0.261 RESID 6 (S): C 176.745 176.745 176.980 -0.235 RESID 6 (S): CA 61.992 61.992 61.537 0.455 RESID 6 (S): CB 62.341 62.341 63.109 -0.768 RESID 6 (S): H 8.604 8.604 8.690 -0.086 RESID 7 (E): N 122.072 122.072 123.143 -1.071 RESID 7 (E): HA 4.190 4.190 4.272 -0.082 RESID 7 (E): C 178.189 178.189 178.732 -0.543 RESID 7 (E): CA 58.831 58.831 58.968 -0.137 RESID 7 (E): CB 28.965 28.965 29.648 -0.682 RESID 7 (E): H 7.720 7.720 7.534 0.186 RESID 8 (C): N 117.904 117.904 119.442 -1.538 RESID 8 (C): HA 4.053 4.053 4.114 -0.061 RESID 8 (C): C 175.681 175.681 177.037 -1.356 RESID 8 (C): CA 62.437 62.437 64.214 -1.777 RESID 8 (C): CB 26.416 26.416 27.994 -1.578 RESID 8 (C): H 8.019 8.019 8.124 -0.105 RESID 9 (F): N 119.590 119.590 120.520 -0.930 RESID 9 (F): HA 3.351 3.351 3.325 0.026 RESID 9 (F): C 175.681 175.681 176.766 -1.085 RESID 9 (F): CA 62.181 62.181 62.024 0.157 RESID 9 (F): CB 39.277 39.277 38.913 0.364 RESID 9 (F): H 8.427 8.427 8.861 -0.434 RESID 10 (R): N 114.910 114.910 117.773 -2.863 RESID 10 (R): HA 3.953 3.953 3.886 0.067 RESID 10 (R): C 178.486 178.486 178.406 0.080 RESID 10 (R): CA 58.967 58.967 59.209 -0.242 RESID 10 (R): CB 29.948 29.948 30.154 -0.206 RESID 10 (R): H 7.558 7.558 7.593 -0.035 RESID 11 (I): N 118.349 118.349 118.713 -0.364 RESID 11 (I): HA 3.582 3.582 3.609 -0.027 RESID 11 (I): C 178.112 178.112 177.243 0.869 RESID 11 (I): CA 63.622 63.622 64.393 -0.771 RESID 11 (I): CB 37.340 37.340 37.861 -0.521 RESID 11 (I): H 7.592 7.592 7.380 0.212 RESID 12 (F): N 116.960 116.960 114.842 2.118 RESID 12 (F): HA 4.477 4.477 4.300 0.177 RESID 12 (F): C 176.714 176.714 176.419 0.295 RESID 12 (F): CA 58.669 58.669 58.871 -0.202 RESID 12 (F): CB 39.165 39.165 39.314 -0.149 RESID 12 (F): H 7.554 7.554 7.435 0.119 RESID 13 (D): N 119.667 119.667 119.830 -0.163 RESID 13 (D): HA 4.474 4.474 4.650 -0.176 RESID 13 (D): C 176.772 176.772 176.012 0.760 RESID 13 (D): CA 52.106 52.106 52.436 -0.330 RESID 13 (D): CB 37.794 37.794 38.452 -0.658 RESID 13 (D): H 7.725 7.725 8.043 -0.318 RESID 14 (K): N 125.111 125.111 121.496 3.615 RESID 14 (K): HA 3.933 3.933 4.059 -0.126 RESID 14 (K): C 178.180 178.180 177.720 0.460 RESID 14 (K): CA 59.277 59.277 58.266 1.011 RESID 14 (K): CB 32.988 32.988 32.554 0.434 RESID 14 (K): H 7.577 7.577 7.942 -0.365 RESID 15 (D): N 114.010 114.010 115.979 -1.969 RESID 15 (D): HA 4.588 4.588 4.612 -0.024 RESID 15 (D): C 177.680 177.680 176.697 0.983 RESID 15 (D): CA 52.565 52.565 54.251 -1.686 RESID 15 (D): CB 39.322 39.322 41.006 -1.684 RESID 15 (D): H 8.032 8.032 7.730 0.302 RESID 16 (G): N 109.187 109.187 107.765 1.422 RESID 16 (G): C 175.043 175.043 175.051 -0.008 RESID 16 (G): CA 47.001 47.001 45.605 1.396 RESID 16 (G): H 7.713 7.713 7.592 0.121 RESID 17 (N): N 118.569 118.569 118.860 -0.291 RESID 17 (N): HA 4.600 4.600 4.558 0.042 RESID 17 (N): C 176.026 176.026 176.340 -0.314 RESID 17 (N): CA 52.265 52.265 53.024 -0.759 RESID 17 (N): CB 37.340 37.340 38.670 -1.330 RESID 17 (N): H 8.118 8.118 8.627 -0.509 RESID 18 (G): N 112.477 112.477 108.064 4.413 RESID 18 (G): C 172.479 172.479 173.270 -0.791 RESID 18 (G): CA 45.110 45.110 45.594 -0.484 RESID 18 (G): H 10.596 10.596 8.853 1.743 RESID 19 (F): N 113.792 113.792 112.790 1.002 RESID 19 (F): HA 5.291 5.291 5.334 -0.043 RESID 19 (F): C 173.646 173.646 173.125 0.521 RESID 19 (F): CA 55.516 55.516 55.649 -0.133 RESID 19 (F): CB 43.196 43.196 41.289 1.907 RESID 19 (F): H 7.500 7.500 6.940 0.560 RESID 20 (I): N 126.629 126.629 121.635 4.994 RESID 20 (I): HA 5.051 5.051 4.802 0.249 RESID 20 (I): C 175.764 175.764 175.864 -0.100 RESID 20 (I): CA 58.933 58.933 59.557 -0.624 RESID 20 (I): CB 37.846 37.846 37.775 0.071 RESID 20 (I): H 9.988 9.988 9.053 0.935 RESID 21 (D): N 129.797 129.797 127.865 1.932 RESID 21 (D): HA 5.124 5.124 5.213 -0.089 RESID 21 (D): C 175.686 175.686 177.723 -2.037 RESID 21 (D): CA 52.214 52.214 52.816 -0.602 RESID 21 (D): CB 41.907 41.907 43.806 -1.899 RESID 21 (D): H 9.322 9.322 9.128 0.194 RESID 22 (R): N 118.041 118.041 120.735 -2.694 RESID 22 (R): HA 3.359 3.359 3.645 -0.286 RESID 22 (R): C 178.803 178.803 178.549 0.254 RESID 22 (R): CA 58.193 58.193 60.730 -2.537 RESID 22 (R): CB 28.264 28.264 29.890 -1.626 RESID 22 (R): H 8.564 8.564 8.786 -0.222 RESID 23 (E): N 122.771 122.771 119.076 3.695 RESID 23 (E): HA 4.108 4.108 4.087 0.021 RESID 23 (E): C 180.100 180.100 178.940 1.160 RESID 23 (E): CA 59.392 59.392 59.550 -0.158 RESID 23 (E): CB 28.950 28.950 29.174 -0.224 RESID 23 (E): H 8.309 8.309 8.843 -0.534 RESID 24 (E): N 122.272 122.272 119.175 3.097 RESID 24 (E): HA 4.179 4.179 4.226 -0.047 RESID 24 (E): C 179.466 179.466 178.740 0.726 RESID 24 (E): CA 58.237 58.237 58.587 -0.350 RESID 24 (E): CB 30.455 30.455 29.496 0.959 RESID 24 (E): H 9.062 9.062 8.453 0.609 RESID 25 (F): N 118.985 118.985 122.010 -3.025 RESID 25 (F): HA 4.050 4.050 4.263 -0.213 RESID 25 (F): C 176.876 176.876 177.160 -0.284 RESID 25 (F): CA 60.766 60.766 60.703 0.063 RESID 25 (F): CB 40.514 40.514 39.181 1.333 RESID 25 (F): H 8.931 8.931 8.681 0.250 RESID 26 (G): N 103.509 103.509 107.428 -3.919 RESID 26 (G): C 175.475 175.475 175.858 -0.383 RESID 26 (G): CA 47.163 47.163 47.452 -0.289 RESID 26 (G): H 7.891 7.891 8.318 -0.427 RESID 27 (D): N 119.470 119.470 122.180 -2.710 RESID 27 (D): HA 4.545 4.545 4.513 0.032 RESID 27 (D): C 177.555 177.555 178.606 -1.051 RESID 27 (D): CA 56.657 56.657 56.886 -0.229 RESID 27 (D): CB 40.521 40.521 40.516 0.005 RESID 27 (D): H 7.492 7.492 7.532 -0.040 RESID 28 (I): N 119.005 119.005 119.806 -0.801 RESID 28 (I): HA 3.222 3.222 3.298 -0.076 RESID 28 (I): C 178.112 178.112 177.807 0.305 RESID 28 (I): CA 63.693 63.693 64.803 -1.110 RESID 28 (I): CB 36.967 36.967 37.748 -0.781 RESID 28 (I): H 7.290 7.290 7.266 0.024 RESID 29 (I): N 118.036 118.036 115.749 2.287 RESID 29 (I): HA 3.792 3.792 3.980 -0.188 RESID 29 (I): C 178.396 178.396 177.433 0.963 RESID 29 (I): CA 61.114 61.114 63.487 -2.373 RESID 29 (I): CB 36.103 36.103 37.401 -1.298 RESID 29 (I): H 7.217 7.217 7.874 -0.657 RESID 30 (R): N 120.280 120.280 121.241 -0.961 RESID 30 (R): HA 4.165 4.165 4.098 0.067 RESID 30 (R): C 178.243 178.243 178.558 -0.315 RESID 30 (R): CA 58.528 58.528 59.560 -1.032 RESID 30 (R): CB 29.873 29.873 30.472 -0.599 RESID 30 (R): H 7.748 7.748 7.555 0.193 RESID 31 (L): N 119.077 119.077 117.760 1.317 RESID 31 (L): HA 4.211 4.211 4.349 -0.138 RESID 31 (L): C 178.573 178.573 178.529 0.044 RESID 31 (L): CA 56.866 56.866 56.580 0.286 RESID 31 (L): CB 41.900 41.900 42.654 -0.754 RESID 31 (L): H 7.614 7.614 7.806 -0.192 RESID 32 (T): N 108.038 108.038 109.801 -1.763 RESID 32 (T): HA 4.346 4.346 4.381 -0.035 RESID 32 (T): C 175.796 175.796 175.715 0.081 RESID 32 (T): CA 62.532 62.532 61.937 0.596 RESID 32 (T): CB 70.251 70.251 69.475 0.776 RESID 32 (T): H 7.652 7.652 7.679 -0.027 RESID 33 (G): N 109.261 109.261 110.227 -0.966 RESID 33 (G): C 174.020 174.020 174.376 -0.356 RESID 33 (G): CA 45.617 45.617 45.298 0.319 RESID 33 (G): H 7.812 7.812 7.839 -0.027 RESID 34 (E): N 120.265 120.265 120.359 -0.094 RESID 34 (E): HA 4.264 4.264 4.525 -0.261 RESID 34 (E): C 176.124 176.124 175.699 0.425 RESID 34 (E): CA 56.198 56.198 54.537 1.661 RESID 34 (E): CB 30.221 30.221 30.541 -0.320 RESID 34 (E): H 7.857 7.857 8.406 -0.549 RESID 35 (Q): N 122.159 122.159 123.361 -1.202 RESID 35 (Q): HA 4.319 4.319 4.456 -0.137 RESID 35 (Q): C 174.957 174.957 175.320 -0.363 RESID 35 (Q): CA 55.489 55.489 55.044 0.445 RESID 35 (Q): CB 27.772 27.772 28.110 -0.338 RESID 35 (Q): H 8.683 8.683 8.580 0.103 RESID 36 (L): N 124.703 124.703 125.672 -0.969 RESID 36 (L): HA 4.764 4.764 4.665 0.099 RESID 36 (L): C 177.647 177.647 177.442 0.205 RESID 36 (L): CA 53.868 53.868 53.582 0.286 RESID 36 (L): CB 44.448 44.448 44.110 0.338 RESID 36 (L): H 7.790 7.790 8.193 -0.403 RESID 37 (T): N 114.475 114.475 113.054 1.421 RESID 37 (T): HA 4.485 4.485 4.493 -0.008 RESID 37 (T): C 175.339 175.339 175.234 0.105 RESID 37 (T): CA 60.591 60.591 60.580 0.011 RESID 37 (T): CB 71.227 71.227 70.882 0.345 RESID 37 (T): H 9.146 9.146 8.480 0.666 RESID 38 (D): N 120.839 120.839 120.114 0.725 RESID 38 (D): HA 4.255 4.255 4.363 -0.108 RESID 38 (D): C 177.870 177.870 178.501 -0.631 RESID 38 (D): CA 57.889 57.889 57.436 0.453 RESID 38 (D): CB 39.895 39.895 40.431 -0.536 RESID 38 (D): H 8.857 8.857 8.823 0.034 RESID 39 (E): N 118.596 118.596 119.292 -0.696 RESID 39 (E): HA 4.120 4.120 4.129 -0.009 RESID 39 (E): C 179.052 179.052 178.412 0.640 RESID 39 (E): CA 59.662 59.662 58.943 0.719 RESID 39 (E): CB 28.823 28.823 29.790 -0.967 RESID 39 (E): H 8.389 8.389 7.917 0.472 RESID 40 (D): N 121.412 121.412 120.703 0.709 RESID 40 (D): HA 4.460 4.460 4.490 -0.030 RESID 40 (D): C 179.307 179.307 178.999 0.308 RESID 40 (D): CA 57.164 57.164 57.225 -0.061 RESID 40 (D): CB 41.229 41.229 40.579 0.650 RESID 40 (D): H 7.768 7.768 7.869 -0.101 RESID 41 (V): N 121.053 121.053 120.212 0.841 RESID 41 (V): HA 3.605 3.605 3.854 -0.249 RESID 41 (V): C 177.685 177.685 177.921 -0.236 RESID 41 (V): CA 67.286 67.286 66.893 0.393 RESID 41 (V): CB 31.498 31.498 31.880 -0.382 RESID 41 (V): H 8.215 8.215 8.404 -0.189 RESID 42 (D): N 120.507 120.507 120.134 0.373 RESID 42 (D): HA 4.213 4.213 4.410 -0.197 RESID 42 (D): C 179.444 179.444 179.049 0.395 RESID 42 (D): CA 57.744 57.744 57.532 0.212 RESID 42 (D): CB 40.082 40.082 40.266 -0.184 RESID 42 (D): H 8.527 8.527 7.737 0.790 RESID 43 (E): N 121.091 121.091 120.298 0.793 RESID 43 (E): HA 4.119 4.119 4.085 0.034 RESID 43 (E): C 178.328 178.328 179.206 -0.878 RESID 43 (E): CA 59.264 59.264 59.504 -0.240 RESID 43 (E): CB 29.277 29.277 29.894 -0.617 RESID 43 (E): H 7.758 7.758 8.220 -0.462 RESID 44 (I): N 120.248 120.248 120.355 -0.107 RESID 44 (I): HA 3.957 3.957 3.917 0.040 RESID 44 (I): C 179.412 179.412 177.972 1.440 RESID 44 (I): CA 64.747 64.747 65.027 -0.280 RESID 44 (I): CB 38.919 38.919 38.173 0.746 RESID 44 (I): H 7.934 7.934 8.072 -0.138 RESID 45 (F): N 124.028 124.028 121.152 2.876 RESID 45 (F): HA 3.126 3.126 3.666 -0.540 RESID 45 (F): C 176.732 176.732 177.713 -0.981 RESID 45 (F): CA 62.039 62.039 61.116 0.923 RESID 45 (F): CB 38.562 38.562 38.661 -0.099 RESID 45 (F): H 9.019 9.019 8.340 0.679 RESID 46 (G): N 104.229 104.229 105.709 -1.480 RESID 46 (G): C 176.365 176.365 176.073 0.292 RESID 46 (G): CA 47.055 47.055 46.982 0.073 RESID 46 (G): H 8.219 8.219 8.347 -0.128 RESID 47 (D): N 119.686 119.686 121.431 -1.745 RESID 47 (D): HA 4.343 4.343 4.463 -0.120 RESID 47 (D): C 178.101 178.101 177.711 0.390 RESID 47 (D): CA 56.235 56.235 56.620 -0.385 RESID 47 (D): CB 40.558 40.558 40.550 0.007 RESID 47 (D): H 8.106 8.106 8.158 -0.052 RESID 48 (S): N 113.923 113.923 111.824 2.099 RESID 48 (S): HA 4.281 4.281 4.176 0.105 RESID 48 (S): C 173.432 173.432 174.955 -1.523 RESID 48 (S): CA 59.878 59.878 59.912 -0.034 RESID 48 (S): CB 63.709 63.709 63.415 0.294 RESID 48 (S): H 7.567 7.567 7.848 -0.281 RESID 49 (D): N 121.595 121.595 123.992 -2.397 RESID 49 (D): HA 4.424 4.424 4.860 -0.436 RESID 49 (D): C 177.055 177.055 177.179 -0.124 RESID 49 (D): CA 51.836 51.836 52.861 -1.025 RESID 49 (D): CB 38.427 38.427 39.410 -0.983 RESID 49 (D): H 7.323 7.323 7.502 -0.179 RESID 50 (T): N 119.204 119.204 119.922 -0.718 RESID 50 (T): HA 3.863 3.863 4.024 -0.161 RESID 50 (T): C 176.041 176.041 175.540 0.501 RESID 50 (T): CA 65.351 65.351 65.400 -0.049 RESID 50 (T): CB 68.597 68.597 68.984 -0.387 RESID 50 (T): H 7.841 7.841 8.096 -0.255 RESID 51 (D): N 117.233 117.233 118.529 -1.296 RESID 51 (D): HA 4.607 4.607 4.660 -0.053 RESID 51 (D): C 175.994 175.994 175.183 0.811 RESID 51 (D): CA 52.795 52.795 54.739 -1.944 RESID 51 (D): CB 39.098 39.098 40.836 -1.738 RESID 51 (D): H 7.972 7.972 8.371 -0.399 RESID 52 (K): N 113.938 113.938 116.038 -2.100 RESID 52 (K): HA 3.961 3.961 4.124 -0.163 RESID 52 (K): C 176.126 176.126 175.853 0.273 RESID 52 (K): CA 56.238 56.238 57.076 -0.838 RESID 52 (K): CB 28.711 28.711 29.614 -0.903 RESID 52 (K): H 7.729 7.729 7.888 -0.159 RESID 53 (N): N 117.127 117.127 117.220 -0.093 RESID 53 (N): HA 4.764 4.764 4.730 0.034 RESID 53 (N): C 177.056 177.056 176.388 0.668 RESID 53 (N): CA 51.626 51.626 52.363 -0.737 RESID 53 (N): CB 37.742 37.742 38.976 -1.234 RESID 53 (N): H 8.193 8.193 8.426 -0.233 RESID 54 (G): N 113.327 113.327 108.975 4.352 RESID 54 (G): C 172.983 172.983 173.552 -0.569 RESID 54 (G): CA 45.671 45.671 45.419 0.253 RESID 54 (G): H 10.782 10.782 9.002 1.780 RESID 55 (R): N 115.634 115.634 118.215 -2.581 RESID 55 (R): HA 4.826 4.826 5.005 -0.179 RESID 55 (R): C 173.745 173.745 174.719 -0.974 RESID 55 (R): CA 54.044 54.044 53.501 0.543 RESID 55 (R): CB 33.457 33.457 33.761 -0.304 RESID 55 (R): H 7.501 7.501 8.357 -0.856 RESID 56 (I): N 127.446 127.446 122.468 4.978 RESID 56 (I): HA 5.127 5.127 4.449 0.678 RESID 56 (I): C 175.886 175.886 175.429 0.457 RESID 56 (I): CA 58.892 58.892 60.800 -1.908 RESID 56 (I): CB 36.907 36.907 38.957 -2.050 RESID 56 (I): H 9.592 9.592 8.399 1.193 RESID 57 (D): N 129.499 129.499 128.129 1.370 RESID 57 (D): HA 5.185 5.185 4.916 0.269 RESID 57 (D): C 175.630 175.630 177.130 -1.500 RESID 57 (D): CA 52.329 52.329 53.273 -0.944 RESID 57 (D): CB 42.175 42.175 43.114 -0.939 RESID 57 (D): H 9.267 9.267 8.908 0.359 RESID 58 (F): N 118.391 118.391 121.970 -3.579 RESID 58 (F): HA 3.761 3.761 3.677 0.084 RESID 58 (F): C 176.306 176.306 176.554 -0.248 RESID 58 (F): CA 61.806 61.806 62.242 -0.436 RESID 58 (F): CB 38.539 38.539 38.930 -0.391 RESID 58 (F): H 8.799 8.799 9.108 -0.309 RESID 59 (D): N 118.077 118.077 116.659 1.418 RESID 59 (D): HA 4.167 4.167 4.282 -0.115 RESID 59 (D): C 179.808 179.808 178.795 1.013 RESID 59 (D): CA 57.781 57.781 57.870 -0.089 RESID 59 (D): CB 41.399 41.399 39.820 1.579 RESID 59 (D): H 7.930 7.930 8.798 -0.868 RESID 60 (E): N 117.047 117.047 120.042 -2.995 RESID 60 (E): HA 3.967 3.967 4.009 -0.042 RESID 60 (E): C 180.287 180.287 178.395 1.892 RESID 60 (E): CA 58.326 58.326 59.276 -0.950 RESID 60 (E): CB 29.925 29.925 29.438 0.487 RESID 60 (E): H 7.331 7.331 8.180 -0.849 RESID 61 (F): N 124.075 124.075 121.972 2.103 RESID 61 (F): HA 4.155 4.155 4.228 -0.072 RESID 61 (F): C 176.012 176.012 176.790 -0.778 RESID 61 (F): CA 61.100 61.100 61.660 -0.560 RESID 61 (F): CB 39.493 39.493 39.292 0.201 RESID 61 (F): H 9.079 9.079 8.542 0.537 RESID 62 (L): N 119.964 119.964 120.186 -0.222 RESID 62 (L): HA 3.501 3.501 3.707 -0.206 RESID 62 (L): C 179.855 179.855 178.854 1.001 RESID 62 (L): CA 58.109 58.109 58.441 -0.332 RESID 62 (L): CB 40.495 40.495 40.970 -0.475 RESID 62 (L): H 8.416 8.416 8.130 0.286 RESID 63 (K): N 121.221 121.221 119.019 2.202 RESID 63 (K): HA 4.060 4.060 3.985 0.075 RESID 63 (K): C 178.875 178.875 179.224 -0.349 RESID 63 (K): CA 58.288 58.288 59.269 -0.981 RESID 63 (K): CB 31.683 31.683 32.373 -0.690 RESID 63 (K): H 8.804 8.804 7.824 0.980 RESID 64 (M): N 119.896 119.896 120.142 -0.246 RESID 64 (M): HA 4.108 4.108 3.973 0.135 RESID 64 (M): C 178.427 178.427 177.297 1.130 RESID 64 (M): CA 58.374 58.374 58.887 -0.513 RESID 64 (M): CB 32.200 32.200 32.823 -0.623 RESID 64 (M): H 7.895 7.895 7.899 -0.004 RESID 65 (M): N 116.299 116.299 114.700 1.599 RESID 65 (M): HA 4.337 4.337 4.095 0.242 RESID 65 (M): C 178.184 178.184 179.233 -1.049 RESID 65 (M): CA 55.118 55.118 56.469 -1.351 RESID 65 (M): CB 30.790 30.790 30.920 -0.130 RESID 65 (M): H 7.859 7.859 8.040 -0.181 RESID 66 (E): N 119.624 119.624 121.581 -1.957 RESID 66 (E): HA 4.091 4.091 4.006 0.085 RESID 66 (E): C 177.017 177.017 177.624 -0.607 RESID 66 (E): CA 58.092 58.092 58.908 -0.816 RESID 66 (E): CB 29.619 29.619 29.721 -0.102 RESID 66 (E): H 7.568 7.568 8.123 -0.555 RESID 67 (N): N 116.153 116.153 116.122 0.031 RESID 67 (N): HA 4.776 4.776 4.878 -0.102 RESID 67 (N): C 175.231 175.231 174.471 0.760 RESID 67 (N): CA 53.440 53.440 52.688 0.752 RESID 67 (N): CB 39.284 39.284 38.916 0.368 RESID 67 (N): H 7.819 7.819 7.843 -0.024 RESID 68 (V): N 119.217 119.217 120.163 -0.946 RESID 68 (V): HA 4.147 4.147 3.913 0.234 RESID 68 (V): C 175.101 175.101 176.034 -0.933 RESID 68 (V): CA 62.576 62.576 63.007 -0.431 RESID 68 (V): CB 32.250 32.250 32.587 -0.337 RESID 68 (V): H 7.641 7.641 7.199 0.442 N HA C CA CB H RESID 3 (E): 0.371 0.084 0.128 -0.368 -0.120 -0.240 RESID 4 (E): 1.828 -0.023 0.693 0.451 -0.287 0.444 RESID 5 (L): 0.626 0.138 0.432 0.181 -0.162 0.342 RESID 6 (S): 1.647 -0.261 -0.235 0.455 -0.768 -0.086 RESID 7 (E): -1.071 -0.082 -0.543 -0.137 -0.682 0.186 RESID 8 (C): -1.538 -0.061 -1.356 -1.777 -1.578 -0.105 RESID 9 (F): -0.930 0.026 -1.085 0.157 0.364 -0.434 RESID 10 (R): -2.863 0.067 0.080 -0.242 -0.206 -0.035 RESID 11 (I): -0.364 -0.027 0.869 -0.771 -0.521 0.212 RESID 12 (F): 2.118 0.177 0.295 -0.202 -0.149 0.119 RESID 13 (D): -0.163 -0.176 0.760 -0.330 -0.658 -0.318 RESID 14 (K): 3.615 -0.126 0.460 1.011 0.434 -0.365 RESID 15 (D): -1.969 -0.024 0.983 -1.686 -1.684 0.302 RESID 16 (G): 1.422 ----- -0.008 1.396 ----- 0.121 RESID 17 (N): -0.291 0.042 -0.314 -0.759 -1.330 -0.509 RESID 18 (G): 4.413 ----- -0.791 -0.484 ----- 1.743 RESID 19 (F): 1.002 -0.043 0.521 -0.133 1.907 0.560 RESID 20 (I): 4.994 0.249 -0.100 -0.624 0.071 0.935 RESID 21 (D): 1.932 -0.089 -2.037 -0.602 -1.899 0.194 RESID 22 (R): -2.694 -0.286 0.254 -2.537 -1.626 -0.222 RESID 23 (E): 3.695 0.021 1.160 -0.158 -0.224 -0.534 RESID 24 (E): 3.097 -0.047 0.726 -0.350 0.959 0.609 RESID 25 (F): -3.025 -0.213 -0.284 0.063 1.333 0.250 RESID 26 (G): -3.919 ----- -0.383 -0.289 ----- -0.427 RESID 27 (D): -2.710 0.032 -1.051 -0.229 0.005 -0.040 RESID 28 (I): -0.801 -0.076 0.305 -1.110 -0.781 0.024 RESID 29 (I): 2.287 -0.188 0.963 -2.373 -1.298 -0.657 RESID 30 (R): -0.961 0.067 -0.315 -1.032 -0.599 0.193 RESID 31 (L): 1.317 -0.138 0.044 0.286 -0.754 -0.192 RESID 32 (T): -1.763 -0.035 0.081 0.596 0.776 -0.027 RESID 33 (G): -0.966 ----- -0.356 0.319 ----- -0.027 RESID 34 (E): -0.094 -0.261 0.425 1.661 -0.320 -0.549 RESID 35 (Q): -1.202 -0.137 -0.363 0.445 -0.338 0.103 RESID 36 (L): -0.969 0.099 0.205 0.286 0.338 -0.403 RESID 37 (T): 1.421 -0.008 0.105 0.011 0.345 0.666 RESID 38 (D): 0.725 -0.108 -0.631 0.453 -0.536 0.034 RESID 39 (E): -0.696 -0.009 0.640 0.719 -0.967 0.472 RESID 40 (D): 0.709 -0.030 0.308 -0.061 0.650 -0.101 RESID 41 (V): 0.841 -0.249 -0.236 0.393 -0.382 -0.189 RESID 42 (D): 0.373 -0.197 0.395 0.212 -0.184 0.790 RESID 43 (E): 0.793 0.034 -0.878 -0.240 -0.617 -0.462 RESID 44 (I): -0.107 0.040 1.440 -0.280 0.746 -0.138 RESID 45 (F): 2.876 -0.540 -0.981 0.923 -0.099 0.679 RESID 46 (G): -1.480 ----- 0.292 0.073 ----- -0.128 RESID 47 (D): -1.745 -0.120 0.390 -0.385 0.007 -0.052 RESID 48 (S): 2.099 0.105 -1.523 -0.034 0.294 -0.281 RESID 49 (D): -2.397 -0.436 -0.124 -1.025 -0.983 -0.179 RESID 50 (T): -0.718 -0.161 0.501 -0.049 -0.387 -0.255 RESID 51 (D): -1.296 -0.053 0.811 -1.944 -1.738 -0.399 RESID 52 (K): -2.100 -0.163 0.273 -0.838 -0.903 -0.159 RESID 53 (N): -0.093 0.034 0.668 -0.737 -1.234 -0.233 RESID 54 (G): 4.352 ----- -0.569 0.253 ----- 1.780 RESID 55 (R): -2.581 -0.179 -0.974 0.543 -0.304 -0.856 RESID 56 (I): 4.978 0.678 0.457 -1.908 -2.050 1.193 RESID 57 (D): 1.370 0.269 -1.500 -0.944 -0.939 0.359 RESID 58 (F): -3.579 0.084 -0.248 -0.436 -0.391 -0.309 RESID 59 (D): 1.418 -0.115 1.013 -0.089 1.579 -0.868 RESID 60 (E): -2.995 -0.042 1.892 -0.950 0.487 -0.849 RESID 61 (F): 2.103 -0.072 -0.778 -0.560 0.201 0.537 RESID 62 (L): -0.222 -0.206 1.001 -0.332 -0.475 0.286 RESID 63 (K): 2.202 0.075 -0.349 -0.981 -0.690 0.980 RESID 64 (M): -0.246 0.135 1.130 -0.513 -0.623 -0.004 RESID 65 (M): 1.599 0.242 -1.049 -1.351 -0.130 -0.181 RESID 66 (E): -1.957 0.085 -0.607 -0.816 -0.102 -0.555 RESID 67 (N): 0.031 -0.102 0.760 0.752 0.368 -0.024 RESID 68 (V): -0.946 0.234 -0.933 -0.431 -0.337 0.442 DATA CS_STAT_INFO N RMS: 2.108 ppm Count: 67 Average Difference: -0.151 +/- 2.119 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 73 Average Difference: -0.017 +/- 0.226 ppm DATA CS_STAT_INFO C RMS: 0.773 ppm Count: 67 Average Difference: -0.016 +/- 0.778 ppm DATA CS_STAT_INFO CA RMS: 0.864 ppm Count: 67 Average Difference: 0.278 +/- 0.824 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 61 Average Difference: 0.317 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 67 Average Difference: -0.047 +/- 0.532 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.811 -0.507 RESID 2 (E): HA 4.059 4.059 4.187 -0.128 RESID 2 (E): C 178.560 178.560 178.349 0.211 RESID 2 (E): CA 59.898 59.898 59.277 0.621 RESID 2 (E): CB 29.215 29.215 29.594 -0.379 RESID 2 (E): H 8.881 8.881 8.793 0.088 RESID 3 (E): N 120.033 120.033 117.984 2.049 RESID 3 (E): HA 4.155 4.155 4.158 -0.003 RESID 3 (E): C 179.048 179.048 179.041 0.007 RESID 3 (E): CA 59.270 59.270 59.389 -0.119 RESID 3 (E): CB 29.343 29.343 29.400 -0.057 RESID 3 (E): H 8.528 8.528 8.766 -0.238 RESID 4 (E): N 120.958 120.958 119.842 1.116 RESID 4 (E): HA 4.176 4.176 4.231 -0.055 RESID 4 (E): C 179.840 179.840 179.179 0.661 RESID 4 (E): CA 58.953 58.953 58.580 0.374 RESID 4 (E): CB 29.586 29.586 29.797 -0.211 RESID 4 (E): H 8.101 8.101 7.621 0.480 RESID 5 (L): N 120.900 120.900 120.678 0.222 RESID 5 (L): HA 4.395 4.395 4.342 0.053 RESID 5 (L): C 179.432 179.432 179.153 0.279 RESID 5 (L): CA 57.940 57.940 57.797 0.142 RESID 5 (L): CB 41.647 41.647 41.759 -0.112 RESID 5 (L): H 8.570 8.570 8.370 0.200 RESID 6 (S): N 116.354 116.354 115.948 0.406 RESID 6 (S): HA 4.261 4.261 4.419 -0.158 RESID 6 (S): C 176.745 176.745 176.832 -0.087 RESID 6 (S): CA 61.992 61.992 62.205 -0.213 RESID 6 (S): CB 62.341 62.341 62.903 -0.562 RESID 6 (S): H 8.604 8.604 8.615 -0.011 RESID 7 (E): N 122.072 122.072 121.547 0.525 RESID 7 (E): HA 4.190 4.190 4.212 -0.022 RESID 7 (E): C 178.189 178.189 178.917 -0.728 RESID 7 (E): CA 58.831 58.831 58.972 -0.141 RESID 7 (E): CB 28.965 28.965 29.699 -0.734 RESID 7 (E): H 7.720 7.720 7.694 0.026 RESID 8 (C): N 117.904 117.904 119.063 -1.159 RESID 8 (C): HA 4.053 4.053 4.099 -0.046 RESID 8 (C): C 175.681 175.681 177.026 -1.345 RESID 8 (C): CA 62.437 62.437 63.973 -1.536 RESID 8 (C): CB 26.416 26.416 26.977 -0.561 RESID 8 (C): H 8.019 8.019 8.040 -0.021 RESID 9 (F): N 119.590 119.590 121.047 -1.457 RESID 9 (F): HA 3.351 3.351 3.513 -0.162 RESID 9 (F): C 175.681 175.681 176.924 -1.243 RESID 9 (F): CA 62.181 62.181 62.147 0.034 RESID 9 (F): CB 39.277 39.277 38.660 0.617 RESID 9 (F): H 8.427 8.427 8.904 -0.477 RESID 10 (R): N 114.910 114.910 117.706 -2.796 RESID 10 (R): HA 3.953 3.953 3.831 0.122 RESID 10 (R): C 178.486 178.486 178.239 0.247 RESID 10 (R): CA 58.967 58.967 59.170 -0.203 RESID 10 (R): CB 29.948 29.948 30.157 -0.209 RESID 10 (R): H 7.558 7.558 7.469 0.089 RESID 11 (I): N 118.349 118.349 118.660 -0.311 RESID 11 (I): HA 3.582 3.582 3.643 -0.061 RESID 11 (I): C 178.112 178.112 177.276 0.836 RESID 11 (I): CA 63.622 63.622 64.245 -0.623 RESID 11 (I): CB 37.340 37.340 37.967 -0.627 RESID 11 (I): H 7.592 7.592 7.562 0.030 RESID 12 (F): N 116.960 116.960 115.220 1.740 RESID 12 (F): HA 4.477 4.477 4.323 0.154 RESID 12 (F): C 176.714 176.714 176.552 0.162 RESID 12 (F): CA 58.669 58.669 58.658 0.011 RESID 12 (F): CB 39.165 39.165 39.183 -0.018 RESID 12 (F): H 7.554 7.554 7.807 -0.253 RESID 13 (D): N 119.667 119.667 119.956 -0.289 RESID 13 (D): HA 4.474 4.474 4.723 -0.249 RESID 13 (D): C 176.772 176.772 176.206 0.566 RESID 13 (D): CA 52.106 52.106 52.640 -0.534 RESID 13 (D): CB 37.794 37.794 38.740 -0.946 RESID 13 (D): H 7.725 7.725 7.978 -0.253 RESID 14 (K): N 125.111 125.111 121.914 3.197 RESID 14 (K): HA 3.933 3.933 4.093 -0.160 RESID 14 (K): C 178.180 178.180 177.526 0.654 RESID 14 (K): CA 59.277 59.277 58.001 1.276 RESID 14 (K): CB 32.988 32.988 32.595 0.393 RESID 14 (K): H 7.577 7.577 7.977 -0.400 RESID 15 (D): N 114.010 114.010 115.900 -1.890 RESID 15 (D): HA 4.588 4.588 4.650 -0.062 RESID 15 (D): C 177.680 177.680 176.691 0.989 RESID 15 (D): CA 52.565 52.565 54.426 -1.861 RESID 15 (D): CB 39.322 39.322 41.346 -2.024 RESID 15 (D): H 8.032 8.032 7.702 0.330 RESID 16 (G): N 109.187 109.187 108.284 0.903 RESID 16 (G): C 175.043 175.043 175.002 0.041 RESID 16 (G): CA 47.001 47.001 45.549 1.452 RESID 16 (G): H 7.713 7.713 7.688 0.025 RESID 17 (N): N 118.569 118.569 118.207 0.362 RESID 17 (N): HA 4.600 4.600 4.530 0.070 RESID 17 (N): C 176.026 176.026 175.771 0.255 RESID 17 (N): CA 52.265 52.265 53.055 -0.790 RESID 17 (N): CB 37.340 37.340 38.651 -1.312 RESID 17 (N): H 8.118 8.118 8.680 -0.562 RESID 18 (G): N 112.477 112.477 106.752 5.725 RESID 18 (G): C 172.479 172.479 172.934 -0.455 RESID 18 (G): CA 45.110 45.110 45.606 -0.496 RESID 18 (G): H 10.596 10.596 8.822 1.774 RESID 19 (F): N 113.792 113.792 112.870 0.922 RESID 19 (F): HA 5.291 5.291 5.290 0.001 RESID 19 (F): C 173.646 173.646 173.061 0.585 RESID 19 (F): CA 55.516 55.516 55.860 -0.344 RESID 19 (F): CB 43.196 43.196 41.150 2.046 RESID 19 (F): H 7.500 7.500 6.956 0.544 RESID 20 (I): N 126.629 126.629 122.747 3.882 RESID 20 (I): HA 5.051 5.051 4.910 0.141 RESID 20 (I): C 175.764 175.764 176.236 -0.472 RESID 20 (I): CA 58.933 58.933 59.346 -0.413 RESID 20 (I): CB 37.846 37.846 37.803 0.043 RESID 20 (I): H 9.988 9.988 9.201 0.787 RESID 21 (D): N 129.797 129.797 128.436 1.361 RESID 21 (D): HA 5.124 5.124 5.371 -0.247 RESID 21 (D): C 175.686 175.686 176.976 -1.290 RESID 21 (D): CA 52.214 52.214 52.460 -0.246 RESID 21 (D): CB 41.907 41.907 42.361 -0.454 RESID 21 (D): H 9.322 9.322 9.327 -0.005 RESID 22 (R): N 118.041 118.041 119.568 -1.527 RESID 22 (R): HA 3.359 3.359 2.869 0.490 RESID 22 (R): C 178.803 178.803 178.242 0.561 RESID 22 (R): CA 58.193 58.193 60.207 -2.014 RESID 22 (R): CB 28.264 28.264 29.862 -1.598 RESID 22 (R): H 8.564 8.564 8.754 -0.190 RESID 23 (E): N 122.771 122.771 118.353 4.418 RESID 23 (E): HA 4.108 4.108 4.031 0.077 RESID 23 (E): C 180.100 180.100 178.960 1.140 RESID 23 (E): CA 59.392 59.392 59.354 0.038 RESID 23 (E): CB 28.950 28.950 29.280 -0.330 RESID 23 (E): H 8.309 8.309 8.024 0.285 RESID 24 (E): N 122.272 122.272 119.768 2.504 RESID 24 (E): HA 4.179 4.179 4.137 0.042 RESID 24 (E): C 179.466 179.466 178.961 0.505 RESID 24 (E): CA 58.237 58.237 58.879 -0.642 RESID 24 (E): CB 30.455 30.455 29.665 0.791 RESID 24 (E): H 9.062 9.062 9.003 0.059 RESID 25 (F): N 118.985 118.985 121.313 -2.328 RESID 25 (F): HA 4.050 4.050 4.242 -0.192 RESID 25 (F): C 176.876 176.876 177.072 -0.196 RESID 25 (F): CA 60.766 60.766 60.277 0.489 RESID 25 (F): CB 40.514 40.514 39.033 1.481 RESID 25 (F): H 8.931 8.931 8.499 0.432 RESID 26 (G): N 103.509 103.509 107.426 -3.917 RESID 26 (G): C 175.475 175.475 175.811 -0.336 RESID 26 (G): CA 47.163 47.163 47.446 -0.283 RESID 26 (G): H 7.891 7.891 8.175 -0.284 RESID 27 (D): N 119.470 119.470 122.420 -2.950 RESID 27 (D): HA 4.545 4.545 4.483 0.062 RESID 27 (D): C 177.555 177.555 178.584 -1.029 RESID 27 (D): CA 56.657 56.657 56.952 -0.295 RESID 27 (D): CB 40.521 40.521 40.473 0.048 RESID 27 (D): H 7.492 7.492 7.567 -0.075 RESID 28 (I): N 119.005 119.005 120.692 -1.687 RESID 28 (I): HA 3.222 3.222 3.115 0.107 RESID 28 (I): C 178.112 178.112 177.634 0.478 RESID 28 (I): CA 63.693 63.693 65.027 -1.334 RESID 28 (I): CB 36.967 36.967 37.549 -0.582 RESID 28 (I): H 7.290 7.290 7.125 0.165 RESID 29 (I): N 118.036 118.036 119.101 -1.065 RESID 29 (I): HA 3.792 3.792 3.642 0.150 RESID 29 (I): C 178.396 178.396 178.667 -0.271 RESID 29 (I): CA 61.114 61.114 64.584 -3.470 RESID 29 (I): CB 36.103 36.103 37.553 -1.450 RESID 29 (I): H 7.217 7.217 7.695 -0.478 RESID 30 (R): N 120.280 120.280 120.282 -0.002 RESID 30 (R): HA 4.165 4.165 3.942 0.223 RESID 30 (R): C 178.243 178.243 177.932 0.311 RESID 30 (R): CA 58.528 58.528 59.184 -0.656 RESID 30 (R): CB 29.873 29.873 30.200 -0.327 RESID 30 (R): H 7.748 7.748 7.845 -0.097 RESID 31 (L): N 119.077 119.077 117.261 1.816 RESID 31 (L): HA 4.211 4.211 4.325 -0.114 RESID 31 (L): C 178.573 178.573 178.083 0.490 RESID 31 (L): CA 56.866 56.866 57.450 -0.584 RESID 31 (L): CB 41.900 41.900 42.904 -1.004 RESID 31 (L): H 7.614 7.614 7.777 -0.163 RESID 32 (T): N 108.038 108.038 106.574 1.464 RESID 32 (T): HA 4.346 4.346 4.463 -0.117 RESID 32 (T): C 175.796 175.796 176.143 -0.347 RESID 32 (T): CA 62.532 62.532 62.555 -0.023 RESID 32 (T): CB 70.251 70.251 70.370 -0.119 RESID 32 (T): H 7.652 7.652 8.063 -0.411 RESID 33 (G): N 109.261 109.261 110.811 -1.550 RESID 33 (G): C 174.020 174.020 174.457 -0.437 RESID 33 (G): CA 45.617 45.617 44.283 1.333 RESID 33 (G): H 7.812 7.812 7.946 -0.134 RESID 34 (E): N 120.265 120.265 121.674 -1.409 RESID 34 (E): HA 4.264 4.264 4.083 0.181 RESID 34 (E): C 176.124 176.124 177.243 -1.119 RESID 34 (E): CA 56.198 56.198 58.817 -2.619 RESID 34 (E): CB 30.221 30.221 29.556 0.665 RESID 34 (E): H 7.857 7.857 7.738 0.119 RESID 35 (Q): N 122.159 122.159 115.260 6.899 RESID 35 (Q): HA 4.319 4.319 4.299 0.020 RESID 35 (Q): C 174.957 174.957 176.090 -1.133 RESID 35 (Q): CA 55.489 55.489 55.388 0.101 RESID 35 (Q): CB 27.772 27.772 29.153 -1.381 RESID 35 (Q): H 8.683 8.683 8.383 0.300 RESID 36 (L): N 124.703 124.703 120.468 4.235 RESID 36 (L): HA 4.764 4.764 4.593 0.171 RESID 36 (L): C 177.647 177.647 176.944 0.703 RESID 36 (L): CA 53.868 53.868 53.928 -0.060 RESID 36 (L): CB 44.448 44.448 43.679 0.769 RESID 36 (L): H 7.790 7.790 7.519 0.271 RESID 37 (T): N 114.475 114.475 112.142 2.333 RESID 37 (T): HA 4.485 4.485 4.507 -0.022 RESID 37 (T): C 175.339 175.339 175.173 0.166 RESID 37 (T): CA 60.591 60.591 60.199 0.392 RESID 37 (T): CB 71.227 71.227 70.621 0.606 RESID 37 (T): H 9.146 9.146 8.968 0.178 RESID 38 (D): N 120.839 120.839 119.928 0.911 RESID 38 (D): HA 4.255 4.255 4.421 -0.166 RESID 38 (D): C 177.870 177.870 178.506 -0.636 RESID 38 (D): CA 57.889 57.889 57.102 0.787 RESID 38 (D): CB 39.895 39.895 40.368 -0.473 RESID 38 (D): H 8.857 8.857 8.721 0.136 RESID 39 (E): N 118.596 118.596 119.094 -0.498 RESID 39 (E): HA 4.120 4.120 4.105 0.015 RESID 39 (E): C 179.052 179.052 178.172 0.880 RESID 39 (E): CA 59.662 59.662 58.810 0.852 RESID 39 (E): CB 28.823 28.823 29.590 -0.767 RESID 39 (E): H 8.389 8.389 8.434 -0.045 RESID 40 (D): N 121.412 121.412 119.865 1.547 RESID 40 (D): HA 4.460 4.460 4.501 -0.041 RESID 40 (D): C 179.307 179.307 178.591 0.716 RESID 40 (D): CA 57.164 57.164 57.010 0.154 RESID 40 (D): CB 41.229 41.229 40.413 0.816 RESID 40 (D): H 7.768 7.768 7.954 -0.186 RESID 41 (V): N 121.053 121.053 119.817 1.236 RESID 41 (V): HA 3.605 3.605 3.733 -0.128 RESID 41 (V): C 177.685 177.685 177.675 0.010 RESID 41 (V): CA 67.286 67.286 67.136 0.150 RESID 41 (V): CB 31.498 31.498 31.675 -0.177 RESID 41 (V): H 8.215 8.215 7.315 0.900 RESID 42 (D): N 120.507 120.507 119.109 1.398 RESID 42 (D): HA 4.213 4.213 4.554 -0.341 RESID 42 (D): C 179.444 179.444 179.077 0.367 RESID 42 (D): CA 57.744 57.744 57.457 0.287 RESID 42 (D): CB 40.082 40.082 40.250 -0.168 RESID 42 (D): H 8.527 8.527 8.072 0.455 RESID 43 (E): N 121.091 121.091 120.386 0.705 RESID 43 (E): HA 4.119 4.119 4.157 -0.038 RESID 43 (E): C 178.328 178.328 179.230 -0.902 RESID 43 (E): CA 59.264 59.264 59.459 -0.195 RESID 43 (E): CB 29.277 29.277 29.973 -0.696 RESID 43 (E): H 7.758 7.758 7.569 0.189 RESID 44 (I): N 120.248 120.248 120.562 -0.314 RESID 44 (I): HA 3.957 3.957 3.804 0.153 RESID 44 (I): C 179.412 179.412 177.867 1.545 RESID 44 (I): CA 64.747 64.747 65.118 -0.371 RESID 44 (I): CB 38.919 38.919 38.158 0.761 RESID 44 (I): H 7.934 7.934 8.516 -0.582 RESID 45 (F): N 124.028 124.028 121.429 2.599 RESID 45 (F): HA 3.126 3.126 3.683 -0.557 RESID 45 (F): C 176.732 176.732 177.745 -1.013 RESID 45 (F): CA 62.039 62.039 61.316 0.723 RESID 45 (F): CB 38.562 38.562 38.717 -0.155 RESID 45 (F): H 9.019 9.019 8.445 0.574 RESID 46 (G): N 104.229 104.229 106.151 -1.922 RESID 46 (G): C 176.365 176.365 175.323 1.042 RESID 46 (G): CA 47.055 47.055 46.743 0.312 RESID 46 (G): H 8.219 8.219 7.881 0.338 RESID 47 (D): N 119.686 119.686 120.387 -0.701 RESID 47 (D): HA 4.343 4.343 4.475 -0.132 RESID 47 (D): C 178.101 178.101 177.426 0.675 RESID 47 (D): CA 56.235 56.235 56.091 0.144 RESID 47 (D): CB 40.558 40.558 41.072 -0.514 RESID 47 (D): H 8.106 8.106 7.799 0.307 RESID 48 (S): N 113.923 113.923 111.223 2.700 RESID 48 (S): HA 4.281 4.281 4.158 0.123 RESID 48 (S): C 173.432 173.432 174.973 -1.541 RESID 48 (S): CA 59.878 59.878 59.551 0.327 RESID 48 (S): CB 63.709 63.709 63.621 0.088 RESID 48 (S): H 7.567 7.567 7.819 -0.252 RESID 49 (D): N 121.595 121.595 123.776 -2.181 RESID 49 (D): HA 4.424 4.424 4.539 -0.115 RESID 49 (D): C 177.055 177.055 177.011 0.044 RESID 49 (D): CA 51.836 51.836 52.831 -0.995 RESID 49 (D): CB 38.427 38.427 39.199 -0.772 RESID 49 (D): H 7.323 7.323 7.541 -0.218 RESID 50 (T): N 119.204 119.204 118.907 0.297 RESID 50 (T): HA 3.863 3.863 4.045 -0.182 RESID 50 (T): C 176.041 176.041 175.453 0.588 RESID 50 (T): CA 65.351 65.351 65.324 0.027 RESID 50 (T): CB 68.597 68.597 68.999 -0.402 RESID 50 (T): H 7.841 7.841 8.023 -0.182 RESID 51 (D): N 117.233 117.233 118.928 -1.695 RESID 51 (D): HA 4.607 4.607 4.650 -0.043 RESID 51 (D): C 175.994 175.994 174.998 0.996 RESID 51 (D): CA 52.795 52.795 54.379 -1.584 RESID 51 (D): CB 39.098 39.098 40.679 -1.581 RESID 51 (D): H 7.972 7.972 8.289 -0.317 RESID 52 (K): N 113.938 113.938 115.869 -1.931 RESID 52 (K): HA 3.961 3.961 4.061 -0.100 RESID 52 (K): C 176.126 176.126 175.712 0.414 RESID 52 (K): CA 56.238 56.238 57.126 -0.888 RESID 52 (K): CB 28.711 28.711 29.908 -1.197 RESID 52 (K): H 7.729 7.729 7.692 0.037 RESID 53 (N): N 117.127 117.127 117.371 -0.244 RESID 53 (N): HA 4.764 4.764 4.714 0.050 RESID 53 (N): C 177.056 177.056 176.454 0.602 RESID 53 (N): CA 51.626 51.626 53.047 -1.421 RESID 53 (N): CB 37.742 37.742 39.160 -1.418 RESID 53 (N): H 8.193 8.193 8.416 -0.223 RESID 54 (G): N 113.327 113.327 109.476 3.851 RESID 54 (G): C 172.983 172.983 172.903 0.080 RESID 54 (G): CA 45.671 45.671 45.607 0.064 RESID 54 (G): H 10.782 10.782 9.058 1.724 RESID 55 (R): N 115.634 115.634 116.124 -0.490 RESID 55 (R): HA 4.826 4.826 4.945 -0.119 RESID 55 (R): C 173.745 173.745 174.000 -0.255 RESID 55 (R): CA 54.044 54.044 54.261 -0.217 RESID 55 (R): CB 33.457 33.457 33.184 0.273 RESID 55 (R): H 7.501 7.501 7.152 0.349 RESID 56 (I): N 127.446 127.446 121.549 5.897 RESID 56 (I): HA 5.127 5.127 4.383 0.744 RESID 56 (I): C 175.886 175.886 174.919 0.967 RESID 56 (I): CA 58.892 58.892 58.452 0.440 RESID 56 (I): CB 36.907 36.907 38.510 -1.603 RESID 56 (I): H 9.592 9.592 8.958 0.634 RESID 57 (D): N 129.499 129.499 128.393 1.106 RESID 57 (D): HA 5.185 5.185 4.907 0.278 RESID 57 (D): C 175.630 175.630 177.028 -1.398 RESID 57 (D): CA 52.329 52.329 53.373 -1.044 RESID 57 (D): CB 42.175 42.175 42.881 -0.706 RESID 57 (D): H 9.267 9.267 8.735 0.532 RESID 58 (F): N 118.391 118.391 121.881 -3.490 RESID 58 (F): HA 3.761 3.761 3.944 -0.183 RESID 58 (F): C 176.306 176.306 176.444 -0.138 RESID 58 (F): CA 61.806 61.806 61.679 0.127 RESID 58 (F): CB 38.539 38.539 38.887 -0.348 RESID 58 (F): H 8.799 8.799 9.058 -0.259 RESID 59 (D): N 118.077 118.077 118.102 -0.025 RESID 59 (D): HA 4.167 4.167 4.281 -0.114 RESID 59 (D): C 179.808 179.808 178.796 1.012 RESID 59 (D): CA 57.781 57.781 57.727 0.054 RESID 59 (D): CB 41.399 41.399 39.509 1.890 RESID 59 (D): H 7.930 7.930 8.714 -0.784 RESID 60 (E): N 117.047 117.047 118.875 -1.828 RESID 60 (E): HA 3.967 3.967 4.171 -0.204 RESID 60 (E): C 180.287 180.287 178.586 1.701 RESID 60 (E): CA 58.326 58.326 57.815 0.511 RESID 60 (E): CB 29.925 29.925 29.095 0.830 RESID 60 (E): H 7.331 7.331 8.468 -1.137 RESID 61 (F): N 124.075 124.075 122.835 1.240 RESID 61 (F): HA 4.155 4.155 4.247 -0.092 RESID 61 (F): C 176.012 176.012 176.819 -0.807 RESID 61 (F): CA 61.100 61.100 61.941 -0.841 RESID 61 (F): CB 39.493 39.493 39.091 0.402 RESID 61 (F): H 9.079 9.079 8.441 0.638 RESID 62 (L): N 119.964 119.964 117.520 2.444 RESID 62 (L): HA 3.501 3.501 3.741 -0.240 RESID 62 (L): C 179.855 179.855 179.065 0.790 RESID 62 (L): CA 58.109 58.109 57.830 0.279 RESID 62 (L): CB 40.495 40.495 41.329 -0.834 RESID 62 (L): H 8.416 8.416 7.864 0.552 RESID 63 (K): N 121.221 121.221 117.489 3.732 RESID 63 (K): HA 4.060 4.060 4.048 0.012 RESID 63 (K): C 178.875 178.875 178.809 0.066 RESID 63 (K): CA 58.288 58.288 58.696 -0.408 RESID 63 (K): CB 31.683 31.683 32.383 -0.700 RESID 63 (K): H 8.804 8.804 7.433 1.371 RESID 64 (M): N 119.896 119.896 120.904 -1.008 RESID 64 (M): HA 4.108 4.108 4.033 0.075 RESID 64 (M): C 178.427 178.427 178.028 0.399 RESID 64 (M): CA 58.374 58.374 58.862 -0.488 RESID 64 (M): CB 32.200 32.200 32.804 -0.604 RESID 64 (M): H 7.895 7.895 8.207 -0.312 RESID 65 (M): N 116.299 116.299 115.708 0.591 RESID 65 (M): HA 4.337 4.337 4.016 0.321 RESID 65 (M): C 178.184 178.184 178.658 -0.474 RESID 65 (M): CA 55.118 55.118 57.116 -1.998 RESID 65 (M): CB 30.790 30.790 30.858 -0.068 RESID 65 (M): H 7.859 7.859 8.218 -0.359 RESID 66 (E): N 119.624 119.624 118.979 0.645 RESID 66 (E): HA 4.091 4.091 4.082 0.009 RESID 66 (E): C 177.017 177.017 178.226 -1.209 RESID 66 (E): CA 58.092 58.092 58.727 -0.635 RESID 66 (E): CB 29.619 29.619 29.256 0.363 RESID 66 (E): H 7.568 7.568 8.096 -0.528 RESID 67 (N): N 116.153 116.153 116.778 -0.625 RESID 67 (N): HA 4.776 4.776 4.577 0.199 RESID 67 (N): C 175.231 175.231 176.790 -1.559 RESID 67 (N): CA 53.440 53.440 55.027 -1.587 RESID 67 (N): CB 39.284 39.284 38.683 0.601 RESID 67 (N): H 7.819 7.819 7.593 0.226 RESID 68 (V): N 119.217 119.217 120.042 -0.825 RESID 68 (V): HA 4.147 4.147 3.830 0.317 RESID 68 (V): C 175.101 175.101 176.116 -1.015 RESID 68 (V): CA 62.576 62.576 65.177 -2.601 RESID 68 (V): CB 32.250 32.250 32.390 -0.140 RESID 68 (V): H 7.641 7.641 7.948 -0.307 N HA C CA CB H RESID 3 (E): 2.049 -0.003 0.007 -0.119 -0.057 -0.238 RESID 4 (E): 1.116 -0.055 0.661 0.374 -0.211 0.480 RESID 5 (L): 0.222 0.053 0.279 0.142 -0.112 0.200 RESID 6 (S): 0.406 -0.158 -0.087 -0.213 -0.562 -0.011 RESID 7 (E): 0.525 -0.022 -0.728 -0.141 -0.734 0.026 RESID 8 (C): -1.159 -0.046 -1.345 -1.536 -0.561 -0.021 RESID 9 (F): -1.457 -0.162 -1.243 0.034 0.617 -0.477 RESID 10 (R): -2.796 0.122 0.247 -0.203 -0.209 0.089 RESID 11 (I): -0.311 -0.061 0.836 -0.623 -0.627 0.030 RESID 12 (F): 1.740 0.154 0.162 0.011 -0.018 -0.253 RESID 13 (D): -0.289 -0.249 0.566 -0.534 -0.946 -0.253 RESID 14 (K): 3.197 -0.160 0.654 1.276 0.393 -0.400 RESID 15 (D): -1.890 -0.062 0.989 -1.861 -2.024 0.330 RESID 16 (G): 0.903 ----- 0.041 1.452 ----- 0.025 RESID 17 (N): 0.362 0.070 0.255 -0.790 -1.312 -0.562 RESID 18 (G): 5.725 ----- -0.455 -0.496 ----- 1.774 RESID 19 (F): 0.922 0.001 0.585 -0.344 2.046 0.544 RESID 20 (I): 3.882 0.141 -0.472 -0.413 0.043 0.787 RESID 21 (D): 1.361 -0.247 -1.290 -0.246 -0.454 -0.005 RESID 22 (R): -1.527 0.490 0.561 -2.014 -1.598 -0.190 RESID 23 (E): 4.418 0.077 1.140 0.038 -0.330 0.285 RESID 24 (E): 2.504 0.042 0.505 -0.642 0.791 0.059 RESID 25 (F): -2.328 -0.192 -0.196 0.489 1.481 0.432 RESID 26 (G): -3.917 ----- -0.336 -0.283 ----- -0.284 RESID 27 (D): -2.950 0.062 -1.029 -0.295 0.048 -0.075 RESID 28 (I): -1.687 0.107 0.478 -1.334 -0.582 0.165 RESID 29 (I): -1.065 0.150 -0.271 -3.470 -1.450 -0.478 RESID 30 (R): -0.002 0.223 0.311 -0.656 -0.327 -0.097 RESID 31 (L): 1.816 -0.114 0.490 -0.584 -1.004 -0.163 RESID 32 (T): 1.464 -0.117 -0.347 -0.023 -0.119 -0.411 RESID 33 (G): -1.550 ----- -0.437 1.333 ----- -0.134 RESID 34 (E): -1.409 0.181 -1.119 -2.619 0.665 0.119 RESID 35 (Q): 6.899 0.020 -1.133 0.101 -1.381 0.300 RESID 36 (L): 4.235 0.171 0.703 -0.060 0.769 0.271 RESID 37 (T): 2.333 -0.022 0.166 0.392 0.606 0.178 RESID 38 (D): 0.911 -0.166 -0.636 0.787 -0.473 0.136 RESID 39 (E): -0.498 0.015 0.880 0.852 -0.767 -0.045 RESID 40 (D): 1.547 -0.041 0.716 0.154 0.816 -0.186 RESID 41 (V): 1.236 -0.128 0.010 0.150 -0.177 0.900 RESID 42 (D): 1.398 -0.341 0.367 0.287 -0.168 0.455 RESID 43 (E): 0.705 -0.038 -0.902 -0.195 -0.696 0.189 RESID 44 (I): -0.314 0.153 1.545 -0.371 0.761 -0.582 RESID 45 (F): 2.599 -0.557 -1.013 0.723 -0.155 0.574 RESID 46 (G): -1.922 ----- 1.042 0.312 ----- 0.338 RESID 47 (D): -0.701 -0.132 0.675 0.144 -0.514 0.307 RESID 48 (S): 2.700 0.123 -1.541 0.327 0.088 -0.252 RESID 49 (D): -2.181 -0.115 0.044 -0.995 -0.772 -0.218 RESID 50 (T): 0.297 -0.182 0.588 0.027 -0.402 -0.182 RESID 51 (D): -1.695 -0.043 0.996 -1.584 -1.581 -0.317 RESID 52 (K): -1.931 -0.100 0.414 -0.888 -1.197 0.037 RESID 53 (N): -0.244 0.050 0.602 -1.421 -1.418 -0.223 RESID 54 (G): 3.851 ----- 0.080 0.064 ----- 1.724 RESID 55 (R): -0.490 -0.119 -0.255 -0.217 0.273 0.349 RESID 56 (I): 5.897 0.744 0.967 0.440 -1.603 0.634 RESID 57 (D): 1.106 0.278 -1.398 -1.044 -0.706 0.532 RESID 58 (F): -3.490 -0.183 -0.138 0.127 -0.348 -0.259 RESID 59 (D): -0.025 -0.114 1.012 0.054 1.890 -0.784 RESID 60 (E): -1.828 -0.204 1.701 0.511 0.830 -1.137 RESID 61 (F): 1.240 -0.092 -0.807 -0.841 0.402 0.638 RESID 62 (L): 2.444 -0.240 0.790 0.279 -0.834 0.552 RESID 63 (K): 3.732 0.012 0.066 -0.408 -0.700 1.371 RESID 64 (M): -1.008 0.075 0.399 -0.488 -0.604 -0.312 RESID 65 (M): 0.591 0.321 -0.474 -1.998 -0.068 -0.359 RESID 66 (E): 0.645 0.009 -1.209 -0.635 0.363 -0.528 RESID 67 (N): -0.625 0.199 -1.559 -1.587 0.601 0.226 RESID 68 (V): -0.825 0.317 -1.015 -2.601 -0.140 -0.307 DATA CS_STAT_INFO N RMS: 2.307 ppm Count: 67 Average Difference: -0.513 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 73 Average Difference: -0.029 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.791 ppm Count: 67 Average Difference: -0.019 +/- 0.796 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 67 Average Difference: 0.347 +/- 0.933 ppm DATA CS_STAT_INFO CB RMS: 0.860 ppm Count: 61 Average Difference: 0.243 +/- 0.832 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 67 Average Difference: -0.081 +/- 0.511 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.813 -0.509 RESID 2 (E): HA 4.059 4.059 4.276 -0.217 RESID 2 (E): C 178.560 178.560 178.443 0.117 RESID 2 (E): CA 59.898 59.898 59.382 0.516 RESID 2 (E): CB 29.215 29.215 29.622 -0.407 RESID 2 (E): H 8.881 8.881 8.822 0.059 RESID 3 (E): N 120.033 120.033 119.827 0.206 RESID 3 (E): HA 4.155 4.155 4.141 0.014 RESID 3 (E): C 179.048 179.048 179.012 0.036 RESID 3 (E): CA 59.270 59.270 59.558 -0.288 RESID 3 (E): CB 29.343 29.343 29.263 0.080 RESID 3 (E): H 8.528 8.528 8.762 -0.234 RESID 4 (E): N 120.958 120.958 119.695 1.263 RESID 4 (E): HA 4.176 4.176 4.183 -0.007 RESID 4 (E): C 179.840 179.840 179.246 0.594 RESID 4 (E): CA 58.953 58.953 59.288 -0.335 RESID 4 (E): CB 29.586 29.586 29.531 0.055 RESID 4 (E): H 8.101 8.101 8.492 -0.391 RESID 5 (L): N 120.900 120.900 120.652 0.248 RESID 5 (L): HA 4.395 4.395 4.255 0.140 RESID 5 (L): C 179.432 179.432 179.287 0.145 RESID 5 (L): CA 57.940 57.940 58.159 -0.219 RESID 5 (L): CB 41.647 41.647 41.979 -0.332 RESID 5 (L): H 8.570 8.570 8.572 -0.002 RESID 6 (S): N 116.354 116.354 116.435 -0.081 RESID 6 (S): HA 4.261 4.261 4.279 -0.018 RESID 6 (S): C 176.745 176.745 176.973 -0.228 RESID 6 (S): CA 61.992 61.992 62.215 -0.223 RESID 6 (S): CB 62.341 62.341 62.867 -0.526 RESID 6 (S): H 8.604 8.604 8.518 0.086 RESID 7 (E): N 122.072 122.072 122.183 -0.111 RESID 7 (E): HA 4.190 4.190 4.120 0.070 RESID 7 (E): C 178.189 178.189 178.698 -0.509 RESID 7 (E): CA 58.831 58.831 59.353 -0.522 RESID 7 (E): CB 28.965 28.965 29.621 -0.656 RESID 7 (E): H 7.720 7.720 8.069 -0.349 RESID 8 (C): N 117.904 117.904 119.205 -1.301 RESID 8 (C): HA 4.053 4.053 4.157 -0.104 RESID 8 (C): C 175.681 175.681 176.873 -1.192 RESID 8 (C): CA 62.437 62.437 63.603 -1.166 RESID 8 (C): CB 26.416 26.416 27.868 -1.452 RESID 8 (C): H 8.019 8.019 8.303 -0.284 RESID 9 (F): N 119.590 119.590 120.906 -1.316 RESID 9 (F): HA 3.351 3.351 3.471 -0.120 RESID 9 (F): C 175.681 175.681 177.012 -1.331 RESID 9 (F): CA 62.181 62.181 62.026 0.155 RESID 9 (F): CB 39.277 39.277 38.990 0.287 RESID 9 (F): H 8.427 8.427 8.645 -0.218 RESID 10 (R): N 114.910 114.910 117.550 -2.640 RESID 10 (R): HA 3.953 3.953 3.935 0.018 RESID 10 (R): C 178.486 178.486 178.085 0.401 RESID 10 (R): CA 58.967 58.967 59.219 -0.252 RESID 10 (R): CB 29.948 29.948 30.200 -0.252 RESID 10 (R): H 7.558 7.558 7.861 -0.303 RESID 11 (I): N 118.349 118.349 118.251 0.098 RESID 11 (I): HA 3.582 3.582 3.676 -0.094 RESID 11 (I): C 178.112 178.112 177.280 0.832 RESID 11 (I): CA 63.622 63.622 64.189 -0.567 RESID 11 (I): CB 37.340 37.340 38.063 -0.723 RESID 11 (I): H 7.592 7.592 7.645 -0.053 RESID 12 (F): N 116.960 116.960 115.178 1.782 RESID 12 (F): HA 4.477 4.477 4.308 0.169 RESID 12 (F): C 176.714 176.714 176.394 0.320 RESID 12 (F): CA 58.669 58.669 59.139 -0.470 RESID 12 (F): CB 39.165 39.165 39.271 -0.106 RESID 12 (F): H 7.554 7.554 7.500 0.054 RESID 13 (D): N 119.667 119.667 120.304 -0.637 RESID 13 (D): HA 4.474 4.474 4.576 -0.102 RESID 13 (D): C 176.772 176.772 176.418 0.354 RESID 13 (D): CA 52.106 52.106 53.167 -1.061 RESID 13 (D): CB 37.794 37.794 39.043 -1.249 RESID 13 (D): H 7.725 7.725 7.858 -0.133 RESID 14 (K): N 125.111 125.111 123.221 1.890 RESID 14 (K): HA 3.933 3.933 3.999 -0.066 RESID 14 (K): C 178.180 178.180 178.110 0.070 RESID 14 (K): CA 59.277 59.277 58.671 0.606 RESID 14 (K): CB 32.988 32.988 32.556 0.432 RESID 14 (K): H 7.577 7.577 8.388 -0.811 RESID 15 (D): N 114.010 114.010 117.606 -3.596 RESID 15 (D): HA 4.588 4.588 4.511 0.077 RESID 15 (D): C 177.680 177.680 177.491 0.189 RESID 15 (D): CA 52.565 52.565 55.794 -3.228 RESID 15 (D): CB 39.322 39.322 41.291 -1.969 RESID 15 (D): H 8.032 8.032 8.600 -0.568 RESID 16 (G): N 109.187 109.187 107.315 1.872 RESID 16 (G): C 175.043 175.043 174.967 0.076 RESID 16 (G): CA 47.001 47.001 45.428 1.573 RESID 16 (G): H 7.713 7.713 8.639 -0.926 RESID 17 (N): N 118.569 118.569 119.141 -0.572 RESID 17 (N): HA 4.600 4.600 4.832 -0.232 RESID 17 (N): C 176.026 176.026 176.616 -0.590 RESID 17 (N): CA 52.265 52.265 51.991 0.274 RESID 17 (N): CB 37.340 37.340 38.910 -1.569 RESID 17 (N): H 8.118 8.118 8.144 -0.026 RESID 18 (G): N 112.477 112.477 107.880 4.597 RESID 18 (G): C 172.479 172.479 173.028 -0.549 RESID 18 (G): CA 45.110 45.110 45.575 -0.465 RESID 18 (G): H 10.596 10.596 8.661 1.935 RESID 19 (F): N 113.792 113.792 116.941 -3.149 RESID 19 (F): HA 5.291 5.291 5.212 0.079 RESID 19 (F): C 173.646 173.646 174.736 -1.090 RESID 19 (F): CA 55.516 55.516 56.723 -1.207 RESID 19 (F): CB 43.196 43.196 42.940 0.256 RESID 19 (F): H 7.500 7.500 8.452 -0.952 RESID 20 (I): N 126.629 126.629 122.864 3.765 RESID 20 (I): HA 5.051 5.051 4.633 0.418 RESID 20 (I): C 175.764 175.764 175.715 0.049 RESID 20 (I): CA 58.933 58.933 59.324 -0.391 RESID 20 (I): CB 37.846 37.846 37.557 0.289 RESID 20 (I): H 9.988 9.988 9.263 0.725 RESID 21 (D): N 129.797 129.797 128.022 1.775 RESID 21 (D): HA 5.124 5.124 5.089 0.035 RESID 21 (D): C 175.686 175.686 177.492 -1.806 RESID 21 (D): CA 52.214 52.214 53.289 -1.075 RESID 21 (D): CB 41.907 41.907 43.564 -1.657 RESID 21 (D): H 9.322 9.322 9.177 0.145 RESID 22 (R): N 118.041 118.041 122.912 -4.871 RESID 22 (R): HA 3.359 3.359 3.369 -0.010 RESID 22 (R): C 178.803 178.803 178.053 0.750 RESID 22 (R): CA 58.193 58.193 60.182 -1.989 RESID 22 (R): CB 28.264 28.264 29.822 -1.558 RESID 22 (R): H 8.564 8.564 8.888 -0.324 RESID 23 (E): N 122.771 122.771 118.376 4.395 RESID 23 (E): HA 4.108 4.108 3.994 0.114 RESID 23 (E): C 180.100 180.100 178.609 1.491 RESID 23 (E): CA 59.392 59.392 59.819 -0.427 RESID 23 (E): CB 28.950 28.950 28.775 0.175 RESID 23 (E): H 8.309 8.309 8.707 -0.398 RESID 24 (E): N 122.272 122.272 119.380 2.892 RESID 24 (E): HA 4.179 4.179 4.301 -0.122 RESID 24 (E): C 179.466 179.466 178.884 0.582 RESID 24 (E): CA 58.237 58.237 58.782 -0.545 RESID 24 (E): CB 30.455 30.455 29.511 0.944 RESID 24 (E): H 9.062 9.062 8.253 0.809 RESID 25 (F): N 118.985 118.985 121.295 -2.310 RESID 25 (F): HA 4.050 4.050 4.296 -0.246 RESID 25 (F): C 176.876 176.876 177.293 -0.417 RESID 25 (F): CA 60.766 60.766 60.903 -0.137 RESID 25 (F): CB 40.514 40.514 39.133 1.381 RESID 25 (F): H 8.931 8.931 8.711 0.220 RESID 26 (G): N 103.509 103.509 107.216 -3.707 RESID 26 (G): C 175.475 175.475 175.734 -0.259 RESID 26 (G): CA 47.163 47.163 47.294 -0.131 RESID 26 (G): H 7.891 7.891 8.474 -0.583 RESID 27 (D): N 119.470 119.470 122.878 -3.408 RESID 27 (D): HA 4.545 4.545 4.467 0.078 RESID 27 (D): C 177.555 177.555 178.742 -1.187 RESID 27 (D): CA 56.657 56.657 57.089 -0.432 RESID 27 (D): CB 40.521 40.521 40.489 0.032 RESID 27 (D): H 7.492 7.492 7.836 -0.344 RESID 28 (I): N 119.005 119.005 120.935 -1.930 RESID 28 (I): HA 3.222 3.222 3.404 -0.182 RESID 28 (I): C 178.112 178.112 177.836 0.276 RESID 28 (I): CA 63.693 63.693 65.580 -1.887 RESID 28 (I): CB 36.967 36.967 37.653 -0.686 RESID 28 (I): H 7.290 7.290 7.718 -0.428 RESID 29 (I): N 118.036 118.036 120.139 -2.103 RESID 29 (I): HA 3.792 3.792 3.571 0.221 RESID 29 (I): C 178.396 178.396 178.422 -0.026 RESID 29 (I): CA 61.114 61.114 65.203 -4.089 RESID 29 (I): CB 36.103 36.103 37.543 -1.440 RESID 29 (I): H 7.217 7.217 7.440 -0.223 RESID 30 (R): N 120.280 120.280 119.181 1.099 RESID 30 (R): HA 4.165 4.165 4.008 0.157 RESID 30 (R): C 178.243 178.243 179.254 -1.011 RESID 30 (R): CA 58.528 58.528 59.536 -1.008 RESID 30 (R): CB 29.873 29.873 30.349 -0.477 RESID 30 (R): H 7.748 7.748 7.881 -0.133 RESID 31 (L): N 119.077 119.077 119.050 0.027 RESID 31 (L): HA 4.211 4.211 4.207 0.004 RESID 31 (L): C 178.573 178.573 178.826 -0.253 RESID 31 (L): CA 56.866 56.866 57.291 -0.425 RESID 31 (L): CB 41.900 41.900 42.290 -0.390 RESID 31 (L): H 7.614 7.614 8.414 -0.800 RESID 32 (T): N 108.038 108.038 108.762 -0.724 RESID 32 (T): HA 4.346 4.346 4.293 0.053 RESID 32 (T): C 175.796 175.796 176.129 -0.333 RESID 32 (T): CA 62.532 62.532 62.654 -0.122 RESID 32 (T): CB 70.251 70.251 69.714 0.537 RESID 32 (T): H 7.652 7.652 7.920 -0.268 RESID 33 (G): N 109.261 109.261 110.907 -1.646 RESID 33 (G): C 174.020 174.020 173.947 0.073 RESID 33 (G): CA 45.617 45.617 45.335 0.282 RESID 33 (G): H 7.812 7.812 7.814 -0.002 RESID 34 (E): N 120.265 120.265 120.211 0.054 RESID 34 (E): HA 4.264 4.264 4.370 -0.106 RESID 34 (E): C 176.124 176.124 176.521 -0.397 RESID 34 (E): CA 56.198 56.198 54.905 1.293 RESID 34 (E): CB 30.221 30.221 30.584 -0.363 RESID 34 (E): H 7.857 7.857 7.924 -0.067 RESID 35 (Q): N 122.159 122.159 125.076 -2.917 RESID 35 (Q): HA 4.319 4.319 4.339 -0.020 RESID 35 (Q): C 174.957 174.957 175.558 -0.601 RESID 35 (Q): CA 55.489 55.489 55.139 0.349 RESID 35 (Q): CB 27.772 27.772 26.774 0.998 RESID 35 (Q): H 8.683 8.683 8.625 0.058 RESID 36 (L): N 124.703 124.703 124.003 0.700 RESID 36 (L): HA 4.764 4.764 4.744 0.020 RESID 36 (L): C 177.647 177.647 177.276 0.371 RESID 36 (L): CA 53.868 53.868 53.507 0.361 RESID 36 (L): CB 44.448 44.448 44.605 -0.157 RESID 36 (L): H 7.790 7.790 7.881 -0.091 RESID 37 (T): N 114.475 114.475 112.969 1.506 RESID 37 (T): HA 4.485 4.485 4.524 -0.039 RESID 37 (T): C 175.339 175.339 175.178 0.161 RESID 37 (T): CA 60.591 60.591 60.492 0.099 RESID 37 (T): CB 71.227 71.227 70.926 0.301 RESID 37 (T): H 9.146 9.146 9.136 0.010 RESID 38 (D): N 120.839 120.839 121.239 -0.400 RESID 38 (D): HA 4.255 4.255 4.363 -0.108 RESID 38 (D): C 177.870 177.870 178.663 -0.793 RESID 38 (D): CA 57.889 57.889 57.570 0.319 RESID 38 (D): CB 39.895 39.895 40.256 -0.361 RESID 38 (D): H 8.857 8.857 8.829 0.028 RESID 39 (E): N 118.596 118.596 119.450 -0.854 RESID 39 (E): HA 4.120 4.120 4.079 0.041 RESID 39 (E): C 179.052 179.052 178.563 0.489 RESID 39 (E): CA 59.662 59.662 59.269 0.393 RESID 39 (E): CB 28.823 28.823 29.557 -0.734 RESID 39 (E): H 8.389 8.389 8.574 -0.185 RESID 40 (D): N 121.412 121.412 120.814 0.598 RESID 40 (D): HA 4.460 4.460 4.482 -0.022 RESID 40 (D): C 179.307 179.307 178.973 0.334 RESID 40 (D): CA 57.164 57.164 57.376 -0.212 RESID 40 (D): CB 41.229 41.229 40.496 0.733 RESID 40 (D): H 7.768 7.768 8.037 -0.269 RESID 41 (V): N 121.053 121.053 120.585 0.468 RESID 41 (V): HA 3.605 3.605 3.833 -0.228 RESID 41 (V): C 177.685 177.685 178.195 -0.510 RESID 41 (V): CA 67.286 67.286 66.863 0.423 RESID 41 (V): CB 31.498 31.498 31.846 -0.349 RESID 41 (V): H 8.215 8.215 8.274 -0.059 RESID 42 (D): N 120.507 120.507 119.638 0.869 RESID 42 (D): HA 4.213 4.213 4.471 -0.258 RESID 42 (D): C 179.444 179.444 178.799 0.645 RESID 42 (D): CA 57.744 57.744 57.624 0.120 RESID 42 (D): CB 40.082 40.082 40.329 -0.247 RESID 42 (D): H 8.527 8.527 8.073 0.454 RESID 43 (E): N 121.091 121.091 120.946 0.145 RESID 43 (E): HA 4.119 4.119 4.102 0.017 RESID 43 (E): C 178.328 178.328 179.073 -0.745 RESID 43 (E): CA 59.264 59.264 59.465 -0.202 RESID 43 (E): CB 29.277 29.277 29.822 -0.545 RESID 43 (E): H 7.758 7.758 8.209 -0.451 RESID 44 (I): N 120.248 120.248 119.947 0.301 RESID 44 (I): HA 3.957 3.957 3.761 0.196 RESID 44 (I): C 179.412 179.412 178.010 1.402 RESID 44 (I): CA 64.747 64.747 65.207 -0.460 RESID 44 (I): CB 38.919 38.919 38.139 0.779 RESID 44 (I): H 7.934 7.934 8.281 -0.347 RESID 45 (F): N 124.028 124.028 121.269 2.759 RESID 45 (F): HA 3.126 3.126 3.720 -0.594 RESID 45 (F): C 176.732 176.732 177.737 -1.005 RESID 45 (F): CA 62.039 62.039 61.154 0.885 RESID 45 (F): CB 38.562 38.562 38.714 -0.152 RESID 45 (F): H 9.019 9.019 8.448 0.571 RESID 46 (G): N 104.229 104.229 105.840 -1.611 RESID 46 (G): C 176.365 176.365 176.212 0.153 RESID 46 (G): CA 47.055 47.055 47.092 -0.037 RESID 46 (G): H 8.219 8.219 8.395 -0.176 RESID 47 (D): N 119.686 119.686 121.690 -2.004 RESID 47 (D): HA 4.343 4.343 4.448 -0.105 RESID 47 (D): C 178.101 178.101 177.840 0.261 RESID 47 (D): CA 56.235 56.235 56.605 -0.370 RESID 47 (D): CB 40.558 40.558 40.600 -0.042 RESID 47 (D): H 8.106 8.106 8.198 -0.092 RESID 48 (S): N 113.923 113.923 111.838 2.085 RESID 48 (S): HA 4.281 4.281 4.200 0.081 RESID 48 (S): C 173.432 173.432 175.071 -1.639 RESID 48 (S): CA 59.878 59.878 59.491 0.387 RESID 48 (S): CB 63.709 63.709 63.663 0.047 RESID 48 (S): H 7.567 7.567 7.792 -0.225 RESID 49 (D): N 121.595 121.595 123.324 -1.729 RESID 49 (D): HA 4.424 4.424 4.604 -0.180 RESID 49 (D): C 177.055 177.055 177.065 -0.010 RESID 49 (D): CA 51.836 51.836 52.454 -0.618 RESID 49 (D): CB 38.427 38.427 39.221 -0.794 RESID 49 (D): H 7.323 7.323 7.570 -0.247 RESID 50 (T): N 119.204 119.204 119.048 0.156 RESID 50 (T): HA 3.863 3.863 3.995 -0.132 RESID 50 (T): C 176.041 176.041 175.301 0.740 RESID 50 (T): CA 65.351 65.351 65.421 -0.070 RESID 50 (T): CB 68.597 68.597 69.056 -0.459 RESID 50 (T): H 7.841 7.841 7.839 0.002 RESID 51 (D): N 117.233 117.233 117.362 -0.129 RESID 51 (D): HA 4.607 4.607 4.641 -0.034 RESID 51 (D): C 175.994 175.994 175.335 0.659 RESID 51 (D): CA 52.795 52.795 53.267 -0.472 RESID 51 (D): CB 39.098 39.098 40.291 -1.193 RESID 51 (D): H 7.972 7.972 8.256 -0.284 RESID 52 (K): N 113.938 113.938 116.765 -2.827 RESID 52 (K): HA 3.961 3.961 4.100 -0.139 RESID 52 (K): C 176.126 176.126 176.082 0.044 RESID 52 (K): CA 56.238 56.238 57.114 -0.876 RESID 52 (K): CB 28.711 28.711 29.533 -0.822 RESID 52 (K): H 7.729 7.729 7.844 -0.115 RESID 53 (N): N 117.127 117.127 117.239 -0.112 RESID 53 (N): HA 4.764 4.764 4.702 0.062 RESID 53 (N): C 177.056 177.056 176.481 0.575 RESID 53 (N): CA 51.626 51.626 52.422 -0.796 RESID 53 (N): CB 37.742 37.742 38.833 -1.091 RESID 53 (N): H 8.193 8.193 8.647 -0.454 RESID 54 (G): N 113.327 113.327 109.739 3.588 RESID 54 (G): C 172.983 172.983 173.427 -0.444 RESID 54 (G): CA 45.671 45.671 45.636 0.035 RESID 54 (G): H 10.782 10.782 9.132 1.650 RESID 55 (R): N 115.634 115.634 118.318 -2.684 RESID 55 (R): HA 4.826 4.826 5.128 -0.302 RESID 55 (R): C 173.745 173.745 175.049 -1.304 RESID 55 (R): CA 54.044 54.044 53.840 0.204 RESID 55 (R): CB 33.457 33.457 33.523 -0.066 RESID 55 (R): H 7.501 7.501 8.360 -0.859 RESID 56 (I): N 127.446 127.446 123.954 3.492 RESID 56 (I): HA 5.127 5.127 4.310 0.817 RESID 56 (I): C 175.886 175.886 175.113 0.773 RESID 56 (I): CA 58.892 58.892 60.583 -1.691 RESID 56 (I): CB 36.907 36.907 39.579 -2.672 RESID 56 (I): H 9.592 9.592 9.109 0.483 RESID 57 (D): N 129.499 129.499 128.453 1.046 RESID 57 (D): HA 5.185 5.185 5.012 0.173 RESID 57 (D): C 175.630 175.630 176.932 -1.302 RESID 57 (D): CA 52.329 52.329 52.967 -0.638 RESID 57 (D): CB 42.175 42.175 41.728 0.447 RESID 57 (D): H 9.267 9.267 8.561 0.706 RESID 58 (F): N 118.391 118.391 119.042 -0.651 RESID 58 (F): HA 3.761 3.761 4.011 -0.250 RESID 58 (F): C 176.306 176.306 176.563 -0.257 RESID 58 (F): CA 61.806 61.806 61.956 -0.150 RESID 58 (F): CB 38.539 38.539 39.136 -0.597 RESID 58 (F): H 8.799 8.799 8.878 -0.079 RESID 59 (D): N 118.077 118.077 118.554 -0.477 RESID 59 (D): HA 4.167 4.167 4.338 -0.171 RESID 59 (D): C 179.808 179.808 179.242 0.566 RESID 59 (D): CA 57.781 57.781 57.748 0.033 RESID 59 (D): CB 41.399 41.399 39.990 1.409 RESID 59 (D): H 7.930 7.930 8.575 -0.645 RESID 60 (E): N 117.047 117.047 119.470 -2.423 RESID 60 (E): HA 3.967 3.967 4.161 -0.194 RESID 60 (E): C 180.287 180.287 178.853 1.434 RESID 60 (E): CA 58.326 58.326 58.164 0.162 RESID 60 (E): CB 29.925 29.925 29.472 0.453 RESID 60 (E): H 7.331 7.331 8.831 -1.500 RESID 61 (F): N 124.075 124.075 122.605 1.470 RESID 61 (F): HA 4.155 4.155 4.173 -0.018 RESID 61 (F): C 176.012 176.012 177.217 -1.205 RESID 61 (F): CA 61.100 61.100 61.565 -0.465 RESID 61 (F): CB 39.493 39.493 39.180 0.313 RESID 61 (F): H 9.079 9.079 8.562 0.517 RESID 62 (L): N 119.964 119.964 118.957 1.007 RESID 62 (L): HA 3.501 3.501 3.601 -0.100 RESID 62 (L): C 179.855 179.855 178.878 0.977 RESID 62 (L): CA 58.109 58.109 57.889 0.220 RESID 62 (L): CB 40.495 40.495 41.006 -0.511 RESID 62 (L): H 8.416 8.416 8.105 0.311 RESID 63 (K): N 121.221 121.221 118.651 2.570 RESID 63 (K): HA 4.060 4.060 3.968 0.092 RESID 63 (K): C 178.875 178.875 179.064 -0.189 RESID 63 (K): CA 58.288 58.288 59.294 -1.006 RESID 63 (K): CB 31.683 31.683 32.274 -0.591 RESID 63 (K): H 8.804 8.804 7.269 1.535 RESID 64 (M): N 119.896 119.896 119.016 0.880 RESID 64 (M): HA 4.108 4.108 4.298 -0.190 RESID 64 (M): C 178.427 178.427 178.553 -0.126 RESID 64 (M): CA 58.374 58.374 57.342 1.032 RESID 64 (M): CB 32.200 32.200 32.098 0.102 RESID 64 (M): H 7.895 7.895 8.022 -0.127 RESID 65 (M): N 116.299 116.299 117.385 -1.086 RESID 65 (M): HA 4.337 4.337 4.048 0.289 RESID 65 (M): C 178.184 178.184 178.147 0.037 RESID 65 (M): CA 55.118 55.118 56.702 -1.584 RESID 65 (M): CB 30.790 30.790 30.993 -0.203 RESID 65 (M): H 7.859 7.859 7.992 -0.133 RESID 66 (E): N 119.624 119.624 118.167 1.457 RESID 66 (E): HA 4.091 4.091 4.058 0.033 RESID 66 (E): C 177.017 177.017 178.254 -1.237 RESID 66 (E): CA 58.092 58.092 58.284 -0.192 RESID 66 (E): CB 29.619 29.619 29.872 -0.253 RESID 66 (E): H 7.568 7.568 7.400 0.168 RESID 67 (N): N 116.153 116.153 116.008 0.145 RESID 67 (N): HA 4.776 4.776 4.646 0.130 RESID 67 (N): C 175.231 175.231 176.076 -0.845 RESID 67 (N): CA 53.440 53.440 54.712 -1.272 RESID 67 (N): CB 39.284 39.284 39.500 -0.216 RESID 67 (N): H 7.819 7.819 8.027 -0.208 RESID 68 (V): N 119.217 119.217 121.511 -2.294 RESID 68 (V): HA 4.147 4.147 4.072 0.075 RESID 68 (V): C 175.101 175.101 174.680 0.421 RESID 68 (V): CA 62.576 62.576 62.350 0.226 RESID 68 (V): CB 32.250 32.250 30.964 1.286 RESID 68 (V): H 7.641 7.641 8.060 -0.419 N HA C CA CB H RESID 3 (E): 0.206 0.014 0.036 -0.288 0.080 -0.234 RESID 4 (E): 1.263 -0.007 0.594 -0.335 0.055 -0.391 RESID 5 (L): 0.248 0.140 0.145 -0.219 -0.332 -0.002 RESID 6 (S): -0.081 -0.018 -0.228 -0.223 -0.526 0.086 RESID 7 (E): -0.111 0.070 -0.509 -0.522 -0.656 -0.349 RESID 8 (C): -1.301 -0.104 -1.192 -1.166 -1.452 -0.284 RESID 9 (F): -1.316 -0.120 -1.331 0.155 0.287 -0.218 RESID 10 (R): -2.640 0.018 0.401 -0.252 -0.252 -0.303 RESID 11 (I): 0.098 -0.094 0.832 -0.567 -0.723 -0.053 RESID 12 (F): 1.782 0.169 0.320 -0.470 -0.106 0.054 RESID 13 (D): -0.637 -0.102 0.354 -1.061 -1.249 -0.133 RESID 14 (K): 1.890 -0.066 0.070 0.606 0.432 -0.811 RESID 15 (D): -3.596 0.077 0.189 -3.228 -1.969 -0.568 RESID 16 (G): 1.872 ----- 0.076 1.573 ----- -0.926 RESID 17 (N): -0.572 -0.232 -0.590 0.274 -1.569 -0.026 RESID 18 (G): 4.597 ----- -0.549 -0.465 ----- 1.935 RESID 19 (F): -3.149 0.079 -1.090 -1.207 0.256 -0.952 RESID 20 (I): 3.765 0.418 0.049 -0.391 0.289 0.725 RESID 21 (D): 1.775 0.035 -1.806 -1.075 -1.657 0.145 RESID 22 (R): -4.871 -0.010 0.750 -1.989 -1.558 -0.324 RESID 23 (E): 4.395 0.114 1.491 -0.427 0.175 -0.398 RESID 24 (E): 2.892 -0.122 0.582 -0.545 0.944 0.809 RESID 25 (F): -2.310 -0.246 -0.417 -0.137 1.381 0.220 RESID 26 (G): -3.707 ----- -0.259 -0.131 ----- -0.583 RESID 27 (D): -3.408 0.078 -1.187 -0.432 0.032 -0.344 RESID 28 (I): -1.930 -0.182 0.276 -1.887 -0.686 -0.428 RESID 29 (I): -2.103 0.221 -0.026 -4.089 -1.440 -0.223 RESID 30 (R): 1.099 0.157 -1.011 -1.008 -0.477 -0.133 RESID 31 (L): 0.027 0.004 -0.253 -0.425 -0.390 -0.800 RESID 32 (T): -0.724 0.053 -0.333 -0.122 0.537 -0.268 RESID 33 (G): -1.646 ----- 0.073 0.282 ----- -0.002 RESID 34 (E): 0.054 -0.106 -0.397 1.293 -0.363 -0.067 RESID 35 (Q): -2.917 -0.020 -0.601 0.349 0.998 0.058 RESID 36 (L): 0.700 0.020 0.371 0.361 -0.157 -0.091 RESID 37 (T): 1.506 -0.039 0.161 0.099 0.301 0.010 RESID 38 (D): -0.400 -0.108 -0.793 0.319 -0.361 0.028 RESID 39 (E): -0.854 0.041 0.489 0.393 -0.734 -0.185 RESID 40 (D): 0.598 -0.022 0.334 -0.212 0.733 -0.269 RESID 41 (V): 0.468 -0.228 -0.510 0.423 -0.349 -0.059 RESID 42 (D): 0.869 -0.258 0.645 0.120 -0.247 0.454 RESID 43 (E): 0.145 0.017 -0.745 -0.202 -0.545 -0.451 RESID 44 (I): 0.301 0.196 1.402 -0.460 0.779 -0.347 RESID 45 (F): 2.759 -0.594 -1.005 0.885 -0.152 0.571 RESID 46 (G): -1.611 ----- 0.153 -0.037 ----- -0.176 RESID 47 (D): -2.004 -0.105 0.261 -0.370 -0.042 -0.092 RESID 48 (S): 2.085 0.081 -1.639 0.387 0.047 -0.225 RESID 49 (D): -1.729 -0.180 -0.010 -0.618 -0.794 -0.247 RESID 50 (T): 0.156 -0.132 0.740 -0.070 -0.459 0.002 RESID 51 (D): -0.129 -0.034 0.659 -0.472 -1.193 -0.284 RESID 52 (K): -2.827 -0.139 0.044 -0.876 -0.822 -0.115 RESID 53 (N): -0.112 0.062 0.575 -0.796 -1.091 -0.454 RESID 54 (G): 3.588 ----- -0.444 0.035 ----- 1.650 RESID 55 (R): -2.684 -0.302 -1.304 0.204 -0.066 -0.859 RESID 56 (I): 3.492 0.817 0.773 -1.691 -2.672 0.483 RESID 57 (D): 1.046 0.173 -1.302 -0.638 0.447 0.706 RESID 58 (F): -0.651 -0.250 -0.257 -0.150 -0.597 -0.079 RESID 59 (D): -0.477 -0.171 0.566 0.033 1.409 -0.645 RESID 60 (E): -2.423 -0.194 1.434 0.162 0.453 -1.500 RESID 61 (F): 1.470 -0.018 -1.205 -0.465 0.313 0.517 RESID 62 (L): 1.007 -0.100 0.977 0.220 -0.511 0.311 RESID 63 (K): 2.570 0.092 -0.189 -1.006 -0.591 1.535 RESID 64 (M): 0.880 -0.190 -0.126 1.032 0.102 -0.127 RESID 65 (M): -1.086 0.289 0.037 -1.584 -0.203 -0.133 RESID 66 (E): 1.457 0.033 -1.237 -0.192 -0.253 0.168 RESID 67 (N): 0.145 0.130 -0.845 -1.272 -0.216 -0.208 RESID 68 (V): -2.294 0.075 0.421 0.226 1.286 -0.419 DATA CS_STAT_INFO N RMS: 2.050 ppm Count: 67 Average Difference: 0.084 +/- 2.064 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 73 Average Difference: -0.033 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.750 ppm Count: 67 Average Difference: 0.104 +/- 0.748 ppm DATA CS_STAT_INFO CA RMS: 0.963 ppm Count: 67 Average Difference: 0.356 +/- 0.902 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 61 Average Difference: 0.271 +/- 0.805 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 67 Average Difference: 0.078 +/- 0.563 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 121.265 1.039 RESID 2 (E): HA 4.059 4.059 4.125 -0.066 RESID 2 (E): C 178.560 178.560 178.358 0.202 RESID 2 (E): CA 59.898 59.898 59.214 0.684 RESID 2 (E): CB 29.215 29.215 29.689 -0.473 RESID 2 (E): H 8.881 8.881 8.907 -0.026 RESID 3 (E): N 120.033 120.033 118.976 1.057 RESID 3 (E): HA 4.155 4.155 4.200 -0.045 RESID 3 (E): C 179.048 179.048 179.067 -0.019 RESID 3 (E): CA 59.270 59.270 59.389 -0.119 RESID 3 (E): CB 29.343 29.343 29.503 -0.160 RESID 3 (E): H 8.528 8.528 8.584 -0.056 RESID 4 (E): N 120.958 120.958 120.007 0.951 RESID 4 (E): HA 4.176 4.176 4.196 -0.020 RESID 4 (E): C 179.840 179.840 179.319 0.521 RESID 4 (E): CA 58.953 58.953 59.047 -0.094 RESID 4 (E): CB 29.586 29.586 29.815 -0.229 RESID 4 (E): H 8.101 8.101 7.902 0.199 RESID 5 (L): N 120.900 120.900 119.309 1.591 RESID 5 (L): HA 4.395 4.395 4.568 -0.173 RESID 5 (L): C 179.432 179.432 179.113 0.319 RESID 5 (L): CA 57.940 57.940 56.568 1.373 RESID 5 (L): CB 41.647 41.647 41.958 -0.311 RESID 5 (L): H 8.570 8.570 8.119 0.451 RESID 6 (S): N 116.354 116.354 117.547 -1.193 RESID 6 (S): HA 4.261 4.261 4.206 0.055 RESID 6 (S): C 176.745 176.745 176.682 0.063 RESID 6 (S): CA 61.992 61.992 62.448 -0.456 RESID 6 (S): CB 62.341 62.341 62.916 -0.575 RESID 6 (S): H 8.604 8.604 8.510 0.094 RESID 7 (E): N 122.072 122.072 121.793 0.279 RESID 7 (E): HA 4.190 4.190 4.124 0.066 RESID 7 (E): C 178.189 178.189 179.029 -0.840 RESID 7 (E): CA 58.831 58.831 59.271 -0.440 RESID 7 (E): CB 28.965 28.965 29.587 -0.622 RESID 7 (E): H 7.720 7.720 7.782 -0.062 RESID 8 (C): N 117.904 117.904 118.015 -0.111 RESID 8 (C): HA 4.053 4.053 4.187 -0.134 RESID 8 (C): C 175.681 175.681 176.909 -1.228 RESID 8 (C): CA 62.437 62.437 63.459 -1.022 RESID 8 (C): CB 26.416 26.416 26.655 -0.239 RESID 8 (C): H 8.019 8.019 7.702 0.317 RESID 9 (F): N 119.590 119.590 121.538 -1.948 RESID 9 (F): HA 3.351 3.351 3.530 -0.179 RESID 9 (F): C 175.681 175.681 176.954 -1.273 RESID 9 (F): CA 62.181 62.181 61.994 0.187 RESID 9 (F): CB 39.277 39.277 38.428 0.849 RESID 9 (F): H 8.427 8.427 8.862 -0.435 RESID 10 (R): N 114.910 114.910 117.729 -2.819 RESID 10 (R): HA 3.953 3.953 3.773 0.180 RESID 10 (R): C 178.486 178.486 178.266 0.220 RESID 10 (R): CA 58.967 58.967 59.219 -0.252 RESID 10 (R): CB 29.948 29.948 30.107 -0.159 RESID 10 (R): H 7.558 7.558 7.673 -0.115 RESID 11 (I): N 118.349 118.349 118.607 -0.258 RESID 11 (I): HA 3.582 3.582 3.648 -0.066 RESID 11 (I): C 178.112 178.112 177.159 0.953 RESID 11 (I): CA 63.622 63.622 64.157 -0.535 RESID 11 (I): CB 37.340 37.340 37.997 -0.657 RESID 11 (I): H 7.592 7.592 7.404 0.188 RESID 12 (F): N 116.960 116.960 115.149 1.811 RESID 12 (F): HA 4.477 4.477 4.296 0.181 RESID 12 (F): C 176.714 176.714 176.605 0.109 RESID 12 (F): CA 58.669 58.669 59.208 -0.539 RESID 12 (F): CB 39.165 39.165 39.342 -0.177 RESID 12 (F): H 7.554 7.554 7.906 -0.352 RESID 13 (D): N 119.667 119.667 119.057 0.610 RESID 13 (D): HA 4.474 4.474 4.712 -0.238 RESID 13 (D): C 176.772 176.772 176.086 0.686 RESID 13 (D): CA 52.106 52.106 52.550 -0.444 RESID 13 (D): CB 37.794 37.794 38.395 -0.601 RESID 13 (D): H 7.725 7.725 7.950 -0.225 RESID 14 (K): N 125.111 125.111 122.002 3.109 RESID 14 (K): HA 3.933 3.933 4.046 -0.113 RESID 14 (K): C 178.180 178.180 177.695 0.485 RESID 14 (K): CA 59.277 59.277 58.155 1.122 RESID 14 (K): CB 32.988 32.988 32.554 0.434 RESID 14 (K): H 7.577 7.577 7.953 -0.376 RESID 15 (D): N 114.010 114.010 117.731 -3.721 RESID 15 (D): HA 4.588 4.588 4.515 0.073 RESID 15 (D): C 177.680 177.680 177.252 0.428 RESID 15 (D): CA 52.565 52.565 55.057 -2.492 RESID 15 (D): CB 39.322 39.322 41.061 -1.739 RESID 15 (D): H 8.032 8.032 8.503 -0.471 RESID 16 (G): N 109.187 109.187 106.357 2.830 RESID 16 (G): C 175.043 175.043 174.782 0.261 RESID 16 (G): CA 47.001 47.001 45.159 1.842 RESID 16 (G): H 7.713 7.713 8.128 -0.415 RESID 17 (N): N 118.569 118.569 118.564 0.005 RESID 17 (N): HA 4.600 4.600 4.640 -0.040 RESID 17 (N): C 176.026 176.026 175.933 0.093 RESID 17 (N): CA 52.265 52.265 52.613 -0.348 RESID 17 (N): CB 37.340 37.340 38.681 -1.341 RESID 17 (N): H 8.118 8.118 8.351 -0.233 RESID 18 (G): N 112.477 112.477 108.596 3.881 RESID 18 (G): C 172.479 172.479 173.336 -0.857 RESID 18 (G): CA 45.110 45.110 45.597 -0.487 RESID 18 (G): H 10.596 10.596 8.829 1.767 RESID 19 (F): N 113.792 113.792 113.006 0.786 RESID 19 (F): HA 5.291 5.291 5.105 0.186 RESID 19 (F): C 173.646 173.646 173.053 0.593 RESID 19 (F): CA 55.516 55.516 55.491 0.025 RESID 19 (F): CB 43.196 43.196 40.719 2.477 RESID 19 (F): H 7.500 7.500 6.835 0.665 RESID 20 (I): N 126.629 126.629 121.847 4.782 RESID 20 (I): HA 5.051 5.051 4.817 0.234 RESID 20 (I): C 175.764 175.764 175.897 -0.133 RESID 20 (I): CA 58.933 58.933 59.622 -0.689 RESID 20 (I): CB 37.846 37.846 37.355 0.491 RESID 20 (I): H 9.988 9.988 9.183 0.805 RESID 21 (D): N 129.797 129.797 128.577 1.220 RESID 21 (D): HA 5.124 5.124 5.047 0.077 RESID 21 (D): C 175.686 175.686 177.146 -1.460 RESID 21 (D): CA 52.214 52.214 53.157 -0.943 RESID 21 (D): CB 41.907 41.907 44.206 -2.300 RESID 21 (D): H 9.322 9.322 9.163 0.159 RESID 22 (R): N 118.041 118.041 121.545 -3.504 RESID 22 (R): HA 3.359 3.359 2.986 0.373 RESID 22 (R): C 178.803 178.803 178.096 0.707 RESID 22 (R): CA 58.193 58.193 59.266 -1.073 RESID 22 (R): CB 28.264 28.264 29.861 -1.597 RESID 22 (R): H 8.564 8.564 8.352 0.212 RESID 23 (E): N 122.771 122.771 118.105 4.666 RESID 23 (E): HA 4.108 4.108 4.006 0.102 RESID 23 (E): C 180.100 180.100 178.410 1.690 RESID 23 (E): CA 59.392 59.392 59.512 -0.120 RESID 23 (E): CB 28.950 28.950 28.907 0.044 RESID 23 (E): H 8.309 8.309 8.687 -0.378 RESID 24 (E): N 122.272 122.272 119.280 2.992 RESID 24 (E): HA 4.179 4.179 4.169 0.010 RESID 24 (E): C 179.466 179.466 178.670 0.796 RESID 24 (E): CA 58.237 58.237 58.723 -0.486 RESID 24 (E): CB 30.455 30.455 29.552 0.903 RESID 24 (E): H 9.062 9.062 8.202 0.860 RESID 25 (F): N 118.985 118.985 120.944 -1.959 RESID 25 (F): HA 4.050 4.050 4.322 -0.272 RESID 25 (F): C 176.876 176.876 177.148 -0.272 RESID 25 (F): CA 60.766 60.766 60.719 0.047 RESID 25 (F): CB 40.514 40.514 39.279 1.235 RESID 25 (F): H 8.931 8.931 8.541 0.390 RESID 26 (G): N 103.509 103.509 106.694 -3.185 RESID 26 (G): C 175.475 175.475 175.706 -0.231 RESID 26 (G): CA 47.163 47.163 47.546 -0.383 RESID 26 (G): H 7.891 7.891 8.054 -0.163 RESID 27 (D): N 119.470 119.470 121.604 -2.134 RESID 27 (D): HA 4.545 4.545 4.565 -0.020 RESID 27 (D): C 177.555 177.555 178.476 -0.921 RESID 27 (D): CA 56.657 56.657 56.858 -0.201 RESID 27 (D): CB 40.521 40.521 40.622 -0.101 RESID 27 (D): H 7.492 7.492 7.569 -0.077 RESID 28 (I): N 119.005 119.005 119.561 -0.556 RESID 28 (I): HA 3.222 3.222 3.342 -0.120 RESID 28 (I): C 178.112 178.112 177.785 0.327 RESID 28 (I): CA 63.693 63.693 64.542 -0.849 RESID 28 (I): CB 36.967 36.967 37.820 -0.853 RESID 28 (I): H 7.290 7.290 7.004 0.286 RESID 29 (I): N 118.036 118.036 115.024 3.012 RESID 29 (I): HA 3.792 3.792 3.754 0.038 RESID 29 (I): C 178.396 178.396 177.115 1.281 RESID 29 (I): CA 61.114 61.114 63.666 -2.551 RESID 29 (I): CB 36.103 36.103 37.181 -1.078 RESID 29 (I): H 7.217 7.217 7.660 -0.443 RESID 30 (R): N 120.280 120.280 121.377 -1.097 RESID 30 (R): HA 4.165 4.165 4.039 0.126 RESID 30 (R): C 178.243 178.243 178.340 -0.097 RESID 30 (R): CA 58.528 58.528 59.684 -1.156 RESID 30 (R): CB 29.873 29.873 30.341 -0.468 RESID 30 (R): H 7.748 7.748 7.553 0.195 RESID 31 (L): N 119.077 119.077 116.332 2.745 RESID 31 (L): HA 4.211 4.211 4.513 -0.302 RESID 31 (L): C 178.573 178.573 177.899 0.674 RESID 31 (L): CA 56.866 56.866 55.643 1.223 RESID 31 (L): CB 41.900 41.900 41.891 0.009 RESID 31 (L): H 7.614 7.614 7.508 0.106 RESID 32 (T): N 108.038 108.038 114.515 -6.477 RESID 32 (T): HA 4.346 4.346 4.381 -0.035 RESID 32 (T): C 175.796 175.796 175.639 0.157 RESID 32 (T): CA 62.532 62.532 65.008 -2.476 RESID 32 (T): CB 70.251 70.251 69.616 0.635 RESID 32 (T): H 7.652 7.652 7.622 0.030 RESID 33 (G): N 109.261 109.261 108.457 0.804 RESID 33 (G): C 174.020 174.020 174.118 -0.098 RESID 33 (G): CA 45.617 45.617 44.915 0.702 RESID 33 (G): H 7.812 7.812 7.923 -0.111 RESID 34 (E): N 120.265 120.265 120.794 -0.529 RESID 34 (E): HA 4.264 4.264 4.496 -0.232 RESID 34 (E): C 176.124 176.124 175.087 1.037 RESID 34 (E): CA 56.198 56.198 54.729 1.469 RESID 34 (E): CB 30.221 30.221 30.019 0.202 RESID 34 (E): H 7.857 7.857 8.285 -0.428 RESID 35 (Q): N 122.159 122.159 125.461 -3.302 RESID 35 (Q): HA 4.319 4.319 4.293 0.026 RESID 35 (Q): C 174.957 174.957 175.257 -0.300 RESID 35 (Q): CA 55.489 55.489 55.634 -0.145 RESID 35 (Q): CB 27.772 27.772 28.000 -0.228 RESID 35 (Q): H 8.683 8.683 8.527 0.156 RESID 36 (L): N 124.703 124.703 127.061 -2.358 RESID 36 (L): HA 4.764 4.764 4.658 0.106 RESID 36 (L): C 177.647 177.647 177.412 0.235 RESID 36 (L): CA 53.868 53.868 53.404 0.465 RESID 36 (L): CB 44.448 44.448 44.090 0.358 RESID 36 (L): H 7.790 7.790 8.102 -0.312 RESID 37 (T): N 114.475 114.475 112.831 1.644 RESID 37 (T): HA 4.485 4.485 4.434 0.051 RESID 37 (T): C 175.339 175.339 175.321 0.018 RESID 37 (T): CA 60.591 60.591 60.657 -0.066 RESID 37 (T): CB 71.227 71.227 70.687 0.540 RESID 37 (T): H 9.146 9.146 8.459 0.687 RESID 38 (D): N 120.839 120.839 119.979 0.860 RESID 38 (D): HA 4.255 4.255 4.363 -0.108 RESID 38 (D): C 177.870 177.870 178.502 -0.632 RESID 38 (D): CA 57.889 57.889 57.413 0.476 RESID 38 (D): CB 39.895 39.895 40.429 -0.534 RESID 38 (D): H 8.857 8.857 8.841 0.016 RESID 39 (E): N 118.596 118.596 119.151 -0.555 RESID 39 (E): HA 4.120 4.120 4.217 -0.097 RESID 39 (E): C 179.052 179.052 178.680 0.372 RESID 39 (E): CA 59.662 59.662 58.772 0.890 RESID 39 (E): CB 28.823 28.823 29.804 -0.981 RESID 39 (E): H 8.389 8.389 7.826 0.563 RESID 40 (D): N 121.412 121.412 120.822 0.590 RESID 40 (D): HA 4.460 4.460 4.513 -0.053 RESID 40 (D): C 179.307 179.307 178.911 0.396 RESID 40 (D): CA 57.164 57.164 57.108 0.056 RESID 40 (D): CB 41.229 41.229 40.649 0.580 RESID 40 (D): H 7.768 7.768 7.819 -0.051 RESID 41 (V): N 121.053 121.053 119.770 1.283 RESID 41 (V): HA 3.605 3.605 3.745 -0.140 RESID 41 (V): C 177.685 177.685 177.632 0.053 RESID 41 (V): CA 67.286 67.286 66.983 0.303 RESID 41 (V): CB 31.498 31.498 31.851 -0.353 RESID 41 (V): H 8.215 8.215 8.465 -0.250 RESID 42 (D): N 120.507 120.507 119.805 0.702 RESID 42 (D): HA 4.213 4.213 4.409 -0.196 RESID 42 (D): C 179.444 179.444 178.499 0.945 RESID 42 (D): CA 57.744 57.744 57.714 0.030 RESID 42 (D): CB 40.082 40.082 40.874 -0.792 RESID 42 (D): H 8.527 8.527 7.756 0.771 RESID 43 (E): N 121.091 121.091 119.794 1.297 RESID 43 (E): HA 4.119 4.119 4.056 0.063 RESID 43 (E): C 178.328 178.328 179.176 -0.848 RESID 43 (E): CA 59.264 59.264 59.553 -0.289 RESID 43 (E): CB 29.277 29.277 29.880 -0.603 RESID 43 (E): H 7.758 7.758 7.891 -0.133 RESID 44 (I): N 120.248 120.248 119.671 0.577 RESID 44 (I): HA 3.957 3.957 3.948 0.009 RESID 44 (I): C 179.412 179.412 178.283 1.129 RESID 44 (I): CA 64.747 64.747 62.434 2.313 RESID 44 (I): CB 38.919 38.919 36.977 1.942 RESID 44 (I): H 7.934 7.934 8.273 -0.339 RESID 45 (F): N 124.028 124.028 121.701 2.327 RESID 45 (F): HA 3.126 3.126 3.444 -0.318 RESID 45 (F): C 176.732 176.732 177.376 -0.644 RESID 45 (F): CA 62.039 62.039 61.887 0.152 RESID 45 (F): CB 38.562 38.562 38.680 -0.118 RESID 45 (F): H 9.019 9.019 8.759 0.260 RESID 46 (G): N 104.229 104.229 106.281 -2.052 RESID 46 (G): C 176.365 176.365 175.394 0.971 RESID 46 (G): CA 47.055 47.055 46.783 0.272 RESID 46 (G): H 8.219 8.219 8.145 0.074 RESID 47 (D): N 119.686 119.686 120.402 -0.716 RESID 47 (D): HA 4.343 4.343 4.445 -0.102 RESID 47 (D): C 178.101 178.101 177.489 0.612 RESID 47 (D): CA 56.235 56.235 56.193 0.042 RESID 47 (D): CB 40.558 40.558 40.894 -0.336 RESID 47 (D): H 8.106 8.106 7.848 0.258 RESID 48 (S): N 113.923 113.923 112.770 1.153 RESID 48 (S): HA 4.281 4.281 4.221 0.060 RESID 48 (S): C 173.432 173.432 174.387 -0.955 RESID 48 (S): CA 59.878 59.878 60.386 -0.508 RESID 48 (S): CB 63.709 63.709 63.416 0.293 RESID 48 (S): H 7.567 7.567 7.686 -0.119 RESID 49 (D): N 121.595 121.595 122.064 -0.469 RESID 49 (D): HA 4.424 4.424 4.432 -0.008 RESID 49 (D): C 177.055 177.055 177.154 -0.099 RESID 49 (D): CA 51.836 51.836 53.155 -1.319 RESID 49 (D): CB 38.427 38.427 39.200 -0.773 RESID 49 (D): H 7.323 7.323 7.509 -0.186 RESID 50 (T): N 119.204 119.204 119.354 -0.150 RESID 50 (T): HA 3.863 3.863 4.035 -0.172 RESID 50 (T): C 176.041 176.041 175.453 0.588 RESID 50 (T): CA 65.351 65.351 65.275 0.076 RESID 50 (T): CB 68.597 68.597 68.986 -0.389 RESID 50 (T): H 7.841 7.841 8.179 -0.338 RESID 51 (D): N 117.233 117.233 118.833 -1.600 RESID 51 (D): HA 4.607 4.607 4.686 -0.079 RESID 51 (D): C 175.994 175.994 174.868 1.126 RESID 51 (D): CA 52.795 52.795 54.320 -1.525 RESID 51 (D): CB 39.098 39.098 40.759 -1.661 RESID 51 (D): H 7.972 7.972 8.250 -0.278 RESID 52 (K): N 113.938 113.938 116.259 -2.321 RESID 52 (K): HA 3.961 3.961 4.026 -0.065 RESID 52 (K): C 176.126 176.126 175.853 0.273 RESID 52 (K): CA 56.238 56.238 57.153 -0.915 RESID 52 (K): CB 28.711 28.711 29.979 -1.268 RESID 52 (K): H 7.729 7.729 7.654 0.075 RESID 53 (N): N 117.127 117.127 117.075 0.052 RESID 53 (N): HA 4.764 4.764 4.682 0.082 RESID 53 (N): C 177.056 177.056 176.366 0.690 RESID 53 (N): CA 51.626 51.626 53.107 -1.481 RESID 53 (N): CB 37.742 37.742 39.262 -1.520 RESID 53 (N): H 8.193 8.193 8.401 -0.208 RESID 54 (G): N 113.327 113.327 108.385 4.942 RESID 54 (G): C 172.983 172.983 173.668 -0.685 RESID 54 (G): CA 45.671 45.671 45.191 0.480 RESID 54 (G): H 10.782 10.782 8.970 1.812 RESID 55 (R): N 115.634 115.634 119.749 -4.115 RESID 55 (R): HA 4.826 4.826 4.784 0.042 RESID 55 (R): C 173.745 173.745 174.474 -0.729 RESID 55 (R): CA 54.044 54.044 54.013 0.031 RESID 55 (R): CB 33.457 33.457 33.352 0.105 RESID 55 (R): H 7.501 7.501 7.710 -0.209 RESID 56 (I): N 127.446 127.446 122.614 4.832 RESID 56 (I): HA 5.127 5.127 4.174 0.953 RESID 56 (I): C 175.886 175.886 175.068 0.818 RESID 56 (I): CA 58.892 58.892 60.936 -2.044 RESID 56 (I): CB 36.907 36.907 38.893 -1.986 RESID 56 (I): H 9.592 9.592 8.248 1.344 RESID 57 (D): N 129.499 129.499 128.579 0.920 RESID 57 (D): HA 5.185 5.185 4.941 0.244 RESID 57 (D): C 175.630 175.630 176.866 -1.236 RESID 57 (D): CA 52.329 52.329 53.059 -0.730 RESID 57 (D): CB 42.175 42.175 41.628 0.547 RESID 57 (D): H 9.267 9.267 8.538 0.729 RESID 58 (F): N 118.391 118.391 120.070 -1.679 RESID 58 (F): HA 3.761 3.761 4.083 -0.322 RESID 58 (F): C 176.306 176.306 176.641 -0.335 RESID 58 (F): CA 61.806 61.806 61.090 0.716 RESID 58 (F): CB 38.539 38.539 39.055 -0.516 RESID 58 (F): H 8.799 8.799 8.956 -0.157 RESID 59 (D): N 118.077 118.077 119.364 -1.287 RESID 59 (D): HA 4.167 4.167 4.182 -0.015 RESID 59 (D): C 179.808 179.808 178.612 1.196 RESID 59 (D): CA 57.781 57.781 57.543 0.238 RESID 59 (D): CB 41.399 41.399 40.095 1.304 RESID 59 (D): H 7.930 7.930 8.396 -0.466 RESID 60 (E): N 117.047 117.047 119.011 -1.964 RESID 60 (E): HA 3.967 3.967 4.162 -0.195 RESID 60 (E): C 180.287 180.287 178.679 1.608 RESID 60 (E): CA 58.326 58.326 57.879 0.447 RESID 60 (E): CB 29.925 29.925 29.430 0.495 RESID 60 (E): H 7.331 7.331 8.839 -1.508 RESID 61 (F): N 124.075 124.075 122.574 1.501 RESID 61 (F): HA 4.155 4.155 4.245 -0.090 RESID 61 (F): C 176.012 176.012 177.219 -1.207 RESID 61 (F): CA 61.100 61.100 61.732 -0.632 RESID 61 (F): CB 39.493 39.493 39.374 0.119 RESID 61 (F): H 9.079 9.079 8.296 0.783 RESID 62 (L): N 119.964 119.964 117.632 2.332 RESID 62 (L): HA 3.501 3.501 3.770 -0.269 RESID 62 (L): C 179.855 179.855 178.465 1.390 RESID 62 (L): CA 58.109 58.109 57.513 0.596 RESID 62 (L): CB 40.495 40.495 41.365 -0.870 RESID 62 (L): H 8.416 8.416 8.335 0.081 RESID 63 (K): N 121.221 121.221 117.160 4.061 RESID 63 (K): HA 4.060 4.060 4.185 -0.125 RESID 63 (K): C 178.875 178.875 179.297 -0.422 RESID 63 (K): CA 58.288 58.288 58.771 -0.483 RESID 63 (K): CB 31.683 31.683 32.367 -0.684 RESID 63 (K): H 8.804 8.804 7.359 1.445 RESID 64 (M): N 119.896 119.896 118.823 1.073 RESID 64 (M): HA 4.108 4.108 4.249 -0.141 RESID 64 (M): C 178.427 178.427 177.784 0.643 RESID 64 (M): CA 58.374 58.374 56.808 1.566 RESID 64 (M): CB 32.200 32.200 31.819 0.381 RESID 64 (M): H 7.895 7.895 7.955 -0.060 RESID 65 (M): N 116.299 116.299 115.931 0.368 RESID 65 (M): HA 4.337 4.337 4.227 0.110 RESID 65 (M): C 178.184 178.184 178.240 -0.056 RESID 65 (M): CA 55.118 55.118 55.005 0.113 RESID 65 (M): CB 30.790 30.790 30.351 0.439 RESID 65 (M): H 7.859 7.859 7.835 0.024 RESID 66 (E): N 119.624 119.624 119.595 0.029 RESID 66 (E): HA 4.091 4.091 4.071 0.020 RESID 66 (E): C 177.017 177.017 177.356 -0.339 RESID 66 (E): CA 58.092 58.092 58.678 -0.586 RESID 66 (E): CB 29.619 29.619 29.413 0.205 RESID 66 (E): H 7.568 7.568 7.473 0.095 RESID 67 (N): N 116.153 116.153 115.654 0.499 RESID 67 (N): HA 4.776 4.776 4.795 -0.019 RESID 67 (N): C 175.231 175.231 174.407 0.824 RESID 67 (N): CA 53.440 53.440 53.023 0.417 RESID 67 (N): CB 39.284 39.284 39.913 -0.629 RESID 67 (N): H 7.819 7.819 7.627 0.192 RESID 68 (V): N 119.217 119.217 120.986 -1.769 RESID 68 (V): HA 4.147 4.147 4.167 -0.020 RESID 68 (V): C 175.101 175.101 175.564 -0.463 RESID 68 (V): CA 62.576 62.576 62.413 0.163 RESID 68 (V): CB 32.250 32.250 32.450 -0.200 RESID 68 (V): H 7.641 7.641 7.439 0.202 N HA C CA CB H RESID 3 (E): 1.057 -0.045 -0.019 -0.119 -0.160 -0.056 RESID 4 (E): 0.951 -0.020 0.521 -0.094 -0.229 0.199 RESID 5 (L): 1.591 -0.173 0.319 1.373 -0.311 0.451 RESID 6 (S): -1.193 0.055 0.063 -0.456 -0.575 0.094 RESID 7 (E): 0.279 0.066 -0.840 -0.440 -0.622 -0.062 RESID 8 (C): -0.111 -0.134 -1.228 -1.022 -0.239 0.317 RESID 9 (F): -1.948 -0.179 -1.273 0.187 0.849 -0.435 RESID 10 (R): -2.819 0.180 0.220 -0.252 -0.159 -0.115 RESID 11 (I): -0.258 -0.066 0.953 -0.535 -0.657 0.188 RESID 12 (F): 1.811 0.181 0.109 -0.539 -0.177 -0.352 RESID 13 (D): 0.610 -0.238 0.686 -0.444 -0.601 -0.225 RESID 14 (K): 3.109 -0.113 0.485 1.122 0.434 -0.376 RESID 15 (D): -3.721 0.073 0.428 -2.492 -1.739 -0.471 RESID 16 (G): 2.830 ----- 0.261 1.842 ----- -0.415 RESID 17 (N): 0.005 -0.040 0.093 -0.348 -1.341 -0.233 RESID 18 (G): 3.881 ----- -0.857 -0.487 ----- 1.767 RESID 19 (F): 0.786 0.186 0.593 0.025 2.477 0.665 RESID 20 (I): 4.782 0.234 -0.133 -0.689 0.491 0.805 RESID 21 (D): 1.220 0.077 -1.460 -0.943 -2.300 0.159 RESID 22 (R): -3.504 0.373 0.707 -1.073 -1.597 0.212 RESID 23 (E): 4.666 0.102 1.690 -0.120 0.044 -0.378 RESID 24 (E): 2.992 0.010 0.796 -0.486 0.903 0.860 RESID 25 (F): -1.959 -0.272 -0.272 0.047 1.235 0.390 RESID 26 (G): -3.185 ----- -0.231 -0.383 ----- -0.163 RESID 27 (D): -2.134 -0.020 -0.921 -0.201 -0.101 -0.077 RESID 28 (I): -0.556 -0.120 0.327 -0.849 -0.853 0.286 RESID 29 (I): 3.012 0.038 1.281 -2.551 -1.078 -0.443 RESID 30 (R): -1.097 0.126 -0.097 -1.156 -0.468 0.195 RESID 31 (L): 2.745 -0.302 0.674 1.223 0.009 0.106 RESID 32 (T): -6.477 -0.035 0.157 -2.476 0.635 0.030 RESID 33 (G): 0.804 ----- -0.098 0.702 ----- -0.111 RESID 34 (E): -0.529 -0.232 1.037 1.469 0.202 -0.428 RESID 35 (Q): -3.302 0.026 -0.300 -0.145 -0.228 0.156 RESID 36 (L): -2.358 0.106 0.235 0.465 0.358 -0.312 RESID 37 (T): 1.644 0.051 0.018 -0.066 0.540 0.687 RESID 38 (D): 0.860 -0.108 -0.632 0.476 -0.534 0.016 RESID 39 (E): -0.555 -0.097 0.372 0.890 -0.981 0.563 RESID 40 (D): 0.590 -0.053 0.396 0.056 0.580 -0.051 RESID 41 (V): 1.283 -0.140 0.053 0.303 -0.353 -0.250 RESID 42 (D): 0.702 -0.196 0.945 0.030 -0.792 0.771 RESID 43 (E): 1.297 0.063 -0.848 -0.289 -0.603 -0.133 RESID 44 (I): 0.577 0.009 1.129 2.313 1.942 -0.339 RESID 45 (F): 2.327 -0.318 -0.644 0.152 -0.118 0.260 RESID 46 (G): -2.052 ----- 0.971 0.272 ----- 0.074 RESID 47 (D): -0.716 -0.102 0.612 0.042 -0.336 0.258 RESID 48 (S): 1.153 0.060 -0.955 -0.508 0.293 -0.119 RESID 49 (D): -0.469 -0.008 -0.099 -1.319 -0.773 -0.186 RESID 50 (T): -0.150 -0.172 0.588 0.076 -0.389 -0.338 RESID 51 (D): -1.600 -0.079 1.126 -1.525 -1.661 -0.278 RESID 52 (K): -2.321 -0.065 0.273 -0.915 -1.268 0.075 RESID 53 (N): 0.052 0.082 0.690 -1.481 -1.520 -0.208 RESID 54 (G): 4.942 ----- -0.685 0.480 ----- 1.812 RESID 55 (R): -4.115 0.042 -0.729 0.031 0.105 -0.209 RESID 56 (I): 4.832 0.953 0.818 -2.044 -1.986 1.344 RESID 57 (D): 0.920 0.244 -1.236 -0.730 0.547 0.729 RESID 58 (F): -1.679 -0.322 -0.335 0.716 -0.516 -0.157 RESID 59 (D): -1.287 -0.015 1.196 0.238 1.304 -0.466 RESID 60 (E): -1.964 -0.195 1.608 0.447 0.495 -1.508 RESID 61 (F): 1.501 -0.090 -1.207 -0.632 0.119 0.783 RESID 62 (L): 2.332 -0.269 1.390 0.596 -0.870 0.081 RESID 63 (K): 4.061 -0.125 -0.422 -0.483 -0.684 1.445 RESID 64 (M): 1.073 -0.141 0.643 1.566 0.381 -0.060 RESID 65 (M): 0.368 0.110 -0.056 0.113 0.439 0.024 RESID 66 (E): 0.029 0.020 -0.339 -0.586 0.205 0.095 RESID 67 (N): 0.499 -0.019 0.824 0.417 -0.629 0.192 RESID 68 (V): -1.769 -0.020 -0.463 0.163 -0.200 0.202 DATA CS_STAT_INFO N RMS: 2.330 ppm Count: 67 Average Difference: -0.230 +/- 2.336 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 73 Average Difference: -0.032 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 67 Average Difference: -0.136 +/- 0.752 ppm DATA CS_STAT_INFO CA RMS: 0.959 ppm Count: 67 Average Difference: 0.155 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 0.905 ppm Count: 61 Average Difference: 0.222 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 67 Average Difference: -0.109 +/- 0.544 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.841 -0.537 RESID 2 (E): HA 4.059 4.059 4.116 -0.057 RESID 2 (E): C 178.560 178.560 178.165 0.395 RESID 2 (E): CA 59.898 59.898 59.493 0.405 RESID 2 (E): CB 29.215 29.215 29.652 -0.437 RESID 2 (E): H 8.881 8.881 8.776 0.105 RESID 3 (E): N 120.033 120.033 117.312 2.721 RESID 3 (E): HA 4.155 4.155 4.128 0.027 RESID 3 (E): C 179.048 179.048 179.233 -0.185 RESID 3 (E): CA 59.270 59.270 59.476 -0.206 RESID 3 (E): CB 29.343 29.343 29.323 0.020 RESID 3 (E): H 8.528 8.528 8.755 -0.227 RESID 4 (E): N 120.958 120.958 119.913 1.045 RESID 4 (E): HA 4.176 4.176 4.180 -0.004 RESID 4 (E): C 179.840 179.840 179.138 0.702 RESID 4 (E): CA 58.953 58.953 58.850 0.103 RESID 4 (E): CB 29.586 29.586 29.753 -0.167 RESID 4 (E): H 8.101 8.101 7.660 0.441 RESID 5 (L): N 120.900 120.900 120.332 0.568 RESID 5 (L): HA 4.395 4.395 4.321 0.074 RESID 5 (L): C 179.432 179.432 179.292 0.140 RESID 5 (L): CA 57.940 57.940 57.632 0.308 RESID 5 (L): CB 41.647 41.647 41.835 -0.188 RESID 5 (L): H 8.570 8.570 8.610 -0.040 RESID 6 (S): N 116.354 116.354 116.896 -0.542 RESID 6 (S): HA 4.261 4.261 4.343 -0.082 RESID 6 (S): C 176.745 176.745 176.802 -0.057 RESID 6 (S): CA 61.992 61.992 62.440 -0.447 RESID 6 (S): CB 62.341 62.341 62.898 -0.557 RESID 6 (S): H 8.604 8.604 8.697 -0.093 RESID 7 (E): N 122.072 122.072 122.141 -0.069 RESID 7 (E): HA 4.190 4.190 4.088 0.102 RESID 7 (E): C 178.189 178.189 178.892 -0.703 RESID 7 (E): CA 58.831 58.831 59.339 -0.508 RESID 7 (E): CB 28.965 28.965 29.598 -0.633 RESID 7 (E): H 7.720 7.720 7.614 0.106 RESID 8 (C): N 117.904 117.904 118.557 -0.653 RESID 8 (C): HA 4.053 4.053 3.690 0.363 RESID 8 (C): C 175.681 175.681 176.524 -0.843 RESID 8 (C): CA 62.437 62.437 63.569 -1.132 RESID 8 (C): CB 26.416 26.416 27.541 -1.125 RESID 8 (C): H 8.019 8.019 8.016 0.003 RESID 9 (F): N 119.590 119.590 121.029 -1.439 RESID 9 (F): HA 3.351 3.351 3.566 -0.215 RESID 9 (F): C 175.681 175.681 176.679 -0.998 RESID 9 (F): CA 62.181 62.181 61.847 0.334 RESID 9 (F): CB 39.277 39.277 38.721 0.556 RESID 9 (F): H 8.427 8.427 8.625 -0.198 RESID 10 (R): N 114.910 114.910 117.946 -3.036 RESID 10 (R): HA 3.953 3.953 3.777 0.176 RESID 10 (R): C 178.486 178.486 178.428 0.058 RESID 10 (R): CA 58.967 58.967 59.227 -0.260 RESID 10 (R): CB 29.948 29.948 30.147 -0.199 RESID 10 (R): H 7.558 7.558 7.671 -0.113 RESID 11 (I): N 118.349 118.349 118.820 -0.471 RESID 11 (I): HA 3.582 3.582 3.714 -0.132 RESID 11 (I): C 178.112 178.112 177.268 0.844 RESID 11 (I): CA 63.622 63.622 64.223 -0.601 RESID 11 (I): CB 37.340 37.340 38.076 -0.736 RESID 11 (I): H 7.592 7.592 7.509 0.083 RESID 12 (F): N 116.960 116.960 115.147 1.813 RESID 12 (F): HA 4.477 4.477 4.289 0.188 RESID 12 (F): C 176.714 176.714 176.825 -0.111 RESID 12 (F): CA 58.669 58.669 57.182 1.487 RESID 12 (F): CB 39.165 39.165 38.801 0.364 RESID 12 (F): H 7.554 7.554 7.598 -0.044 RESID 13 (D): N 119.667 119.667 118.893 0.774 RESID 13 (D): HA 4.474 4.474 4.699 -0.225 RESID 13 (D): C 176.772 176.772 176.073 0.699 RESID 13 (D): CA 52.106 52.106 52.433 -0.327 RESID 13 (D): CB 37.794 37.794 38.960 -1.166 RESID 13 (D): H 7.725 7.725 7.806 -0.081 RESID 14 (K): N 125.111 125.111 122.073 3.038 RESID 14 (K): HA 3.933 3.933 4.025 -0.092 RESID 14 (K): C 178.180 178.180 177.914 0.266 RESID 14 (K): CA 59.277 59.277 58.332 0.945 RESID 14 (K): CB 32.988 32.988 32.543 0.445 RESID 14 (K): H 7.577 7.577 7.777 -0.200 RESID 15 (D): N 114.010 114.010 116.478 -2.468 RESID 15 (D): HA 4.588 4.588 4.494 0.094 RESID 15 (D): C 177.680 177.680 176.995 0.685 RESID 15 (D): CA 52.565 52.565 54.863 -2.298 RESID 15 (D): CB 39.322 39.322 41.086 -1.764 RESID 15 (D): H 8.032 8.032 7.742 0.290 RESID 16 (G): N 109.187 109.187 107.442 1.745 RESID 16 (G): C 175.043 175.043 175.011 0.032 RESID 16 (G): CA 47.001 47.001 45.512 1.489 RESID 16 (G): H 7.713 7.713 7.754 -0.041 RESID 17 (N): N 118.569 118.569 119.060 -0.491 RESID 17 (N): HA 4.600 4.600 4.425 0.175 RESID 17 (N): C 176.026 176.026 176.259 -0.233 RESID 17 (N): CA 52.265 52.265 53.128 -0.863 RESID 17 (N): CB 37.340 37.340 38.450 -1.110 RESID 17 (N): H 8.118 8.118 8.424 -0.306 RESID 18 (G): N 112.477 112.477 107.171 5.306 RESID 18 (G): C 172.479 172.479 173.299 -0.820 RESID 18 (G): CA 45.110 45.110 45.255 -0.145 RESID 18 (G): H 10.596 10.596 8.623 1.973 RESID 19 (F): N 113.792 113.792 112.410 1.382 RESID 19 (F): HA 5.291 5.291 5.256 0.035 RESID 19 (F): C 173.646 173.646 173.044 0.602 RESID 19 (F): CA 55.516 55.516 56.754 -1.238 RESID 19 (F): CB 43.196 43.196 40.317 2.879 RESID 19 (F): H 7.500 7.500 7.885 -0.385 RESID 20 (I): N 126.629 126.629 121.956 4.673 RESID 20 (I): HA 5.051 5.051 4.794 0.257 RESID 20 (I): C 175.764 175.764 176.124 -0.360 RESID 20 (I): CA 58.933 58.933 59.785 -0.852 RESID 20 (I): CB 37.846 37.846 37.231 0.615 RESID 20 (I): H 9.988 9.988 9.207 0.781 RESID 21 (D): N 129.797 129.797 128.376 1.421 RESID 21 (D): HA 5.124 5.124 5.185 -0.061 RESID 21 (D): C 175.686 175.686 177.323 -1.637 RESID 21 (D): CA 52.214 52.214 53.356 -1.142 RESID 21 (D): CB 41.907 41.907 43.712 -1.805 RESID 21 (D): H 9.322 9.322 9.089 0.233 RESID 22 (R): N 118.041 118.041 121.712 -3.671 RESID 22 (R): HA 3.359 3.359 3.047 0.312 RESID 22 (R): C 178.803 178.803 178.036 0.767 RESID 22 (R): CA 58.193 58.193 60.236 -2.043 RESID 22 (R): CB 28.264 28.264 29.826 -1.562 RESID 22 (R): H 8.564 8.564 8.831 -0.267 RESID 23 (E): N 122.771 122.771 118.446 4.325 RESID 23 (E): HA 4.108 4.108 4.033 0.075 RESID 23 (E): C 180.100 180.100 178.810 1.290 RESID 23 (E): CA 59.392 59.392 59.648 -0.256 RESID 23 (E): CB 28.950 28.950 29.103 -0.153 RESID 23 (E): H 8.309 8.309 8.727 -0.418 RESID 24 (E): N 122.272 122.272 119.863 2.409 RESID 24 (E): HA 4.179 4.179 4.101 0.078 RESID 24 (E): C 179.466 179.466 178.867 0.599 RESID 24 (E): CA 58.237 58.237 59.148 -0.911 RESID 24 (E): CB 30.455 30.455 29.378 1.077 RESID 24 (E): H 9.062 9.062 8.576 0.486 RESID 25 (F): N 118.985 118.985 121.055 -2.070 RESID 25 (F): HA 4.050 4.050 4.278 -0.228 RESID 25 (F): C 176.876 176.876 177.125 -0.249 RESID 25 (F): CA 60.766 60.766 60.702 0.064 RESID 25 (F): CB 40.514 40.514 39.114 1.399 RESID 25 (F): H 8.931 8.931 8.489 0.442 RESID 26 (G): N 103.509 103.509 107.410 -3.901 RESID 26 (G): C 175.475 175.475 175.820 -0.345 RESID 26 (G): CA 47.163 47.163 47.372 -0.209 RESID 26 (G): H 7.891 7.891 8.246 -0.355 RESID 27 (D): N 119.470 119.470 122.659 -3.189 RESID 27 (D): HA 4.545 4.545 4.375 0.170 RESID 27 (D): C 177.555 177.555 178.561 -1.006 RESID 27 (D): CA 56.657 56.657 56.949 -0.292 RESID 27 (D): CB 40.521 40.521 40.346 0.175 RESID 27 (D): H 7.492 7.492 7.624 -0.132 RESID 28 (I): N 119.005 119.005 120.271 -1.266 RESID 28 (I): HA 3.222 3.222 3.162 0.060 RESID 28 (I): C 178.112 178.112 177.741 0.371 RESID 28 (I): CA 63.693 63.693 64.827 -1.134 RESID 28 (I): CB 36.967 36.967 37.513 -0.546 RESID 28 (I): H 7.290 7.290 7.556 -0.266 RESID 29 (I): N 118.036 118.036 119.424 -1.388 RESID 29 (I): HA 3.792 3.792 3.710 0.082 RESID 29 (I): C 178.396 178.396 178.410 -0.014 RESID 29 (I): CA 61.114 61.114 63.375 -2.261 RESID 29 (I): CB 36.103 36.103 37.383 -1.280 RESID 29 (I): H 7.217 7.217 7.817 -0.600 RESID 30 (R): N 120.280 120.280 120.380 -0.100 RESID 30 (R): HA 4.165 4.165 4.001 0.164 RESID 30 (R): C 178.243 178.243 177.646 0.597 RESID 30 (R): CA 58.528 58.528 59.011 -0.483 RESID 30 (R): CB 29.873 29.873 30.103 -0.230 RESID 30 (R): H 7.748 7.748 7.730 0.018 RESID 31 (L): N 119.077 119.077 115.668 3.409 RESID 31 (L): HA 4.211 4.211 4.272 -0.061 RESID 31 (L): C 178.573 178.573 178.299 0.274 RESID 31 (L): CA 56.866 56.866 56.718 0.148 RESID 31 (L): CB 41.900 41.900 42.739 -0.839 RESID 31 (L): H 7.614 7.614 7.498 0.116 RESID 32 (T): N 108.038 108.038 105.889 2.149 RESID 32 (T): HA 4.346 4.346 4.513 -0.167 RESID 32 (T): C 175.796 175.796 175.867 -0.071 RESID 32 (T): CA 62.532 62.532 62.121 0.411 RESID 32 (T): CB 70.251 70.251 71.010 -0.759 RESID 32 (T): H 7.652 7.652 8.101 -0.449 RESID 33 (G): N 109.261 109.261 110.849 -1.588 RESID 33 (G): C 174.020 174.020 174.631 -0.611 RESID 33 (G): CA 45.617 45.617 44.306 1.311 RESID 33 (G): H 7.812 7.812 7.849 -0.037 RESID 34 (E): N 120.265 120.265 121.826 -1.561 RESID 34 (E): HA 4.264 4.264 4.071 0.193 RESID 34 (E): C 176.124 176.124 177.338 -1.214 RESID 34 (E): CA 56.198 56.198 58.808 -2.610 RESID 34 (E): CB 30.221 30.221 29.621 0.600 RESID 34 (E): H 7.857 7.857 7.725 0.132 RESID 35 (Q): N 122.159 122.159 115.195 6.964 RESID 35 (Q): HA 4.319 4.319 4.335 -0.016 RESID 35 (Q): C 174.957 174.957 175.862 -0.905 RESID 35 (Q): CA 55.489 55.489 55.253 0.236 RESID 35 (Q): CB 27.772 27.772 29.203 -1.431 RESID 35 (Q): H 8.683 8.683 8.402 0.281 RESID 36 (L): N 124.703 124.703 120.710 3.993 RESID 36 (L): HA 4.764 4.764 4.618 0.146 RESID 36 (L): C 177.647 177.647 177.036 0.611 RESID 36 (L): CA 53.868 53.868 53.918 -0.050 RESID 36 (L): CB 44.448 44.448 43.651 0.797 RESID 36 (L): H 7.790 7.790 7.388 0.402 RESID 37 (T): N 114.475 114.475 112.635 1.840 RESID 37 (T): HA 4.485 4.485 4.506 -0.021 RESID 37 (T): C 175.339 175.339 175.206 0.133 RESID 37 (T): CA 60.591 60.591 60.221 0.370 RESID 37 (T): CB 71.227 71.227 70.607 0.620 RESID 37 (T): H 9.146 9.146 9.002 0.144 RESID 38 (D): N 120.839 120.839 120.299 0.540 RESID 38 (D): HA 4.255 4.255 4.459 -0.204 RESID 38 (D): C 177.870 177.870 178.355 -0.485 RESID 38 (D): CA 57.889 57.889 56.915 0.974 RESID 38 (D): CB 39.895 39.895 40.421 -0.526 RESID 38 (D): H 8.857 8.857 8.781 0.076 RESID 39 (E): N 118.596 118.596 119.474 -0.878 RESID 39 (E): HA 4.120 4.120 4.122 -0.002 RESID 39 (E): C 179.052 179.052 178.105 0.947 RESID 39 (E): CA 59.662 59.662 58.879 0.783 RESID 39 (E): CB 28.823 28.823 29.635 -0.812 RESID 39 (E): H 8.389 8.389 7.944 0.445 RESID 40 (D): N 121.412 121.412 120.176 1.236 RESID 40 (D): HA 4.460 4.460 4.507 -0.047 RESID 40 (D): C 179.307 179.307 178.816 0.491 RESID 40 (D): CA 57.164 57.164 57.078 0.086 RESID 40 (D): CB 41.229 41.229 40.379 0.850 RESID 40 (D): H 7.768 7.768 7.998 -0.230 RESID 41 (V): N 121.053 121.053 119.998 1.055 RESID 41 (V): HA 3.605 3.605 3.825 -0.220 RESID 41 (V): C 177.685 177.685 177.730 -0.045 RESID 41 (V): CA 67.286 67.286 67.201 0.085 RESID 41 (V): CB 31.498 31.498 31.729 -0.231 RESID 41 (V): H 8.215 8.215 7.315 0.900 RESID 42 (D): N 120.507 120.507 119.184 1.323 RESID 42 (D): HA 4.213 4.213 4.570 -0.357 RESID 42 (D): C 179.444 179.444 179.081 0.363 RESID 42 (D): CA 57.744 57.744 57.430 0.314 RESID 42 (D): CB 40.082 40.082 40.229 -0.147 RESID 42 (D): H 8.527 8.527 8.028 0.499 RESID 43 (E): N 121.091 121.091 120.741 0.350 RESID 43 (E): HA 4.119 4.119 4.107 0.012 RESID 43 (E): C 178.328 178.328 179.279 -0.951 RESID 43 (E): CA 59.264 59.264 59.667 -0.404 RESID 43 (E): CB 29.277 29.277 29.909 -0.632 RESID 43 (E): H 7.758 7.758 7.950 -0.192 RESID 44 (I): N 120.248 120.248 120.207 0.041 RESID 44 (I): HA 3.957 3.957 3.819 0.138 RESID 44 (I): C 179.412 179.412 177.886 1.526 RESID 44 (I): CA 64.747 64.747 64.992 -0.245 RESID 44 (I): CB 38.919 38.919 38.230 0.689 RESID 44 (I): H 7.934 7.934 8.380 -0.446 RESID 45 (F): N 124.028 124.028 120.729 3.299 RESID 45 (F): HA 3.126 3.126 3.431 -0.305 RESID 45 (F): C 176.732 176.732 177.369 -0.637 RESID 45 (F): CA 62.039 62.039 61.749 0.290 RESID 45 (F): CB 38.562 38.562 38.592 -0.030 RESID 45 (F): H 9.019 9.019 8.371 0.648 RESID 46 (G): N 104.229 104.229 106.180 -1.951 RESID 46 (G): C 176.365 176.365 175.290 1.075 RESID 46 (G): CA 47.055 47.055 46.862 0.193 RESID 46 (G): H 8.219 8.219 8.190 0.029 RESID 47 (D): N 119.686 119.686 120.239 -0.553 RESID 47 (D): HA 4.343 4.343 4.468 -0.125 RESID 47 (D): C 178.101 178.101 178.125 -0.024 RESID 47 (D): CA 56.235 56.235 55.943 0.292 RESID 47 (D): CB 40.558 40.558 40.708 -0.150 RESID 47 (D): H 8.106 8.106 7.721 0.385 RESID 48 (S): N 113.923 113.923 114.260 -0.337 RESID 48 (S): HA 4.281 4.281 4.255 0.026 RESID 48 (S): C 173.432 173.432 174.201 -0.769 RESID 48 (S): CA 59.878 59.878 60.972 -1.094 RESID 48 (S): CB 63.709 63.709 63.521 0.188 RESID 48 (S): H 7.567 7.567 7.961 -0.394 RESID 49 (D): N 121.595 121.595 122.246 -0.651 RESID 49 (D): HA 4.424 4.424 4.537 -0.113 RESID 49 (D): C 177.055 177.055 177.121 -0.066 RESID 49 (D): CA 51.836 51.836 52.756 -0.920 RESID 49 (D): CB 38.427 38.427 39.069 -0.642 RESID 49 (D): H 7.323 7.323 7.657 -0.334 RESID 50 (T): N 119.204 119.204 115.558 3.646 RESID 50 (T): HA 3.863 3.863 4.212 -0.349 RESID 50 (T): C 176.041 176.041 175.577 0.464 RESID 50 (T): CA 65.351 65.351 64.147 1.204 RESID 50 (T): CB 68.597 68.597 69.072 -0.475 RESID 50 (T): H 7.841 7.841 8.033 -0.192 RESID 51 (D): N 117.233 117.233 120.810 -3.577 RESID 51 (D): HA 4.607 4.607 4.706 -0.099 RESID 51 (D): C 175.994 175.994 174.859 1.135 RESID 51 (D): CA 52.795 52.795 54.218 -1.423 RESID 51 (D): CB 39.098 39.098 40.750 -1.652 RESID 51 (D): H 7.972 7.972 8.014 -0.042 RESID 52 (K): N 113.938 113.938 116.183 -2.245 RESID 52 (K): HA 3.961 3.961 3.913 0.048 RESID 52 (K): C 176.126 176.126 175.775 0.351 RESID 52 (K): CA 56.238 56.238 57.186 -0.948 RESID 52 (K): CB 28.711 28.711 29.589 -0.878 RESID 52 (K): H 7.729 7.729 7.652 0.077 RESID 53 (N): N 117.127 117.127 116.482 0.645 RESID 53 (N): HA 4.764 4.764 4.719 0.045 RESID 53 (N): C 177.056 177.056 175.914 1.142 RESID 53 (N): CA 51.626 51.626 52.668 -1.042 RESID 53 (N): CB 37.742 37.742 39.143 -1.401 RESID 53 (N): H 8.193 8.193 8.510 -0.317 RESID 54 (G): N 113.327 113.327 109.127 4.200 RESID 54 (G): C 172.983 172.983 172.910 0.073 RESID 54 (G): CA 45.671 45.671 45.630 0.041 RESID 54 (G): H 10.782 10.782 8.821 1.961 RESID 55 (R): N 115.634 115.634 115.551 0.083 RESID 55 (R): HA 4.826 4.826 4.924 -0.098 RESID 55 (R): C 173.745 173.745 173.991 -0.246 RESID 55 (R): CA 54.044 54.044 54.925 -0.881 RESID 55 (R): CB 33.457 33.457 32.586 0.872 RESID 55 (R): H 7.501 7.501 8.171 -0.670 RESID 56 (I): N 127.446 127.446 122.095 5.351 RESID 56 (I): HA 5.127 5.127 4.287 0.840 RESID 56 (I): C 175.886 175.886 174.664 1.222 RESID 56 (I): CA 58.892 58.892 60.238 -1.346 RESID 56 (I): CB 36.907 36.907 39.844 -2.937 RESID 56 (I): H 9.592 9.592 8.848 0.744 RESID 57 (D): N 129.499 129.499 128.267 1.232 RESID 57 (D): HA 5.185 5.185 4.901 0.284 RESID 57 (D): C 175.630 175.630 176.996 -1.366 RESID 57 (D): CA 52.329 52.329 53.502 -1.173 RESID 57 (D): CB 42.175 42.175 42.718 -0.543 RESID 57 (D): H 9.267 9.267 8.648 0.619 RESID 58 (F): N 118.391 118.391 122.246 -3.855 RESID 58 (F): HA 3.761 3.761 3.842 -0.081 RESID 58 (F): C 176.306 176.306 176.613 -0.307 RESID 58 (F): CA 61.806 61.806 62.133 -0.327 RESID 58 (F): CB 38.539 38.539 38.986 -0.447 RESID 58 (F): H 8.799 8.799 9.108 -0.309 RESID 59 (D): N 118.077 118.077 118.650 -0.573 RESID 59 (D): HA 4.167 4.167 4.240 -0.073 RESID 59 (D): C 179.808 179.808 178.474 1.334 RESID 59 (D): CA 57.781 57.781 57.549 0.232 RESID 59 (D): CB 41.399 41.399 39.590 1.809 RESID 59 (D): H 7.930 7.930 8.816 -0.886 RESID 60 (E): N 117.047 117.047 119.033 -1.986 RESID 60 (E): HA 3.967 3.967 4.202 -0.235 RESID 60 (E): C 180.287 180.287 178.373 1.914 RESID 60 (E): CA 58.326 58.326 57.663 0.663 RESID 60 (E): CB 29.925 29.925 29.165 0.760 RESID 60 (E): H 7.331 7.331 8.084 -0.753 RESID 61 (F): N 124.075 124.075 122.932 1.143 RESID 61 (F): HA 4.155 4.155 4.303 -0.148 RESID 61 (F): C 176.012 176.012 176.785 -0.773 RESID 61 (F): CA 61.100 61.100 61.895 -0.795 RESID 61 (F): CB 39.493 39.493 39.284 0.209 RESID 61 (F): H 9.079 9.079 8.400 0.679 RESID 62 (L): N 119.964 119.964 117.416 2.548 RESID 62 (L): HA 3.501 3.501 3.690 -0.189 RESID 62 (L): C 179.855 179.855 178.669 1.186 RESID 62 (L): CA 58.109 58.109 57.669 0.440 RESID 62 (L): CB 40.495 40.495 41.063 -0.568 RESID 62 (L): H 8.416 8.416 8.052 0.364 RESID 63 (K): N 121.221 121.221 118.120 3.101 RESID 63 (K): HA 4.060 4.060 4.079 -0.019 RESID 63 (K): C 178.875 178.875 178.858 0.017 RESID 63 (K): CA 58.288 58.288 58.818 -0.530 RESID 63 (K): CB 31.683 31.683 32.435 -0.753 RESID 63 (K): H 8.804 8.804 7.373 1.431 RESID 64 (M): N 119.896 119.896 121.599 -1.703 RESID 64 (M): HA 4.108 4.108 4.166 -0.058 RESID 64 (M): C 178.427 178.427 177.813 0.614 RESID 64 (M): CA 58.374 58.374 58.159 0.215 RESID 64 (M): CB 32.200 32.200 32.534 -0.334 RESID 64 (M): H 7.895 7.895 8.172 -0.277 RESID 65 (M): N 116.299 116.299 116.345 -0.046 RESID 65 (M): HA 4.337 4.337 4.473 -0.136 RESID 65 (M): C 178.184 178.184 178.580 -0.396 RESID 65 (M): CA 55.118 55.118 56.765 -1.647 RESID 65 (M): CB 30.790 30.790 31.012 -0.222 RESID 65 (M): H 7.859 7.859 8.163 -0.304 RESID 66 (E): N 119.624 119.624 119.574 0.050 RESID 66 (E): HA 4.091 4.091 4.015 0.076 RESID 66 (E): C 177.017 177.017 178.616 -1.599 RESID 66 (E): CA 58.092 58.092 58.844 -0.752 RESID 66 (E): CB 29.619 29.619 29.704 -0.085 RESID 66 (E): H 7.568 7.568 7.521 0.047 RESID 67 (N): N 116.153 116.153 115.413 0.740 RESID 67 (N): HA 4.776 4.776 4.699 0.077 RESID 67 (N): C 175.231 175.231 175.532 -0.301 RESID 67 (N): CA 53.440 53.440 54.747 -1.307 RESID 67 (N): CB 39.284 39.284 39.735 -0.451 RESID 67 (N): H 7.819 7.819 7.887 -0.068 RESID 68 (V): N 119.217 119.217 119.816 -0.599 RESID 68 (V): HA 4.147 4.147 4.248 -0.101 RESID 68 (V): C 175.101 175.101 174.267 0.834 RESID 68 (V): CA 62.576 62.576 60.756 1.820 RESID 68 (V): CB 32.250 32.250 33.616 -1.366 RESID 68 (V): H 7.641 7.641 8.178 -0.537 N HA C CA CB H RESID 3 (E): 2.721 0.027 -0.185 -0.206 0.020 -0.227 RESID 4 (E): 1.045 -0.004 0.702 0.103 -0.167 0.441 RESID 5 (L): 0.568 0.074 0.140 0.308 -0.188 -0.040 RESID 6 (S): -0.542 -0.082 -0.057 -0.447 -0.557 -0.093 RESID 7 (E): -0.069 0.102 -0.703 -0.508 -0.633 0.106 RESID 8 (C): -0.653 0.363 -0.843 -1.132 -1.125 0.003 RESID 9 (F): -1.439 -0.215 -0.998 0.334 0.556 -0.198 RESID 10 (R): -3.036 0.176 0.058 -0.260 -0.199 -0.113 RESID 11 (I): -0.471 -0.132 0.844 -0.601 -0.736 0.083 RESID 12 (F): 1.813 0.188 -0.111 1.487 0.364 -0.044 RESID 13 (D): 0.774 -0.225 0.699 -0.327 -1.166 -0.081 RESID 14 (K): 3.038 -0.092 0.266 0.945 0.445 -0.200 RESID 15 (D): -2.468 0.094 0.685 -2.298 -1.764 0.290 RESID 16 (G): 1.745 ----- 0.032 1.489 ----- -0.041 RESID 17 (N): -0.491 0.175 -0.233 -0.863 -1.110 -0.306 RESID 18 (G): 5.306 ----- -0.820 -0.145 ----- 1.973 RESID 19 (F): 1.382 0.035 0.602 -1.238 2.879 -0.385 RESID 20 (I): 4.673 0.257 -0.360 -0.852 0.615 0.781 RESID 21 (D): 1.421 -0.061 -1.637 -1.142 -1.805 0.233 RESID 22 (R): -3.671 0.312 0.767 -2.043 -1.562 -0.267 RESID 23 (E): 4.325 0.075 1.290 -0.256 -0.153 -0.418 RESID 24 (E): 2.409 0.078 0.599 -0.911 1.077 0.486 RESID 25 (F): -2.070 -0.228 -0.249 0.064 1.399 0.442 RESID 26 (G): -3.901 ----- -0.345 -0.209 ----- -0.355 RESID 27 (D): -3.189 0.170 -1.006 -0.292 0.175 -0.132 RESID 28 (I): -1.266 0.060 0.371 -1.134 -0.546 -0.266 RESID 29 (I): -1.388 0.082 -0.014 -2.261 -1.280 -0.600 RESID 30 (R): -0.100 0.164 0.597 -0.483 -0.230 0.018 RESID 31 (L): 3.409 -0.061 0.274 0.148 -0.839 0.116 RESID 32 (T): 2.149 -0.167 -0.071 0.411 -0.759 -0.449 RESID 33 (G): -1.588 ----- -0.611 1.311 ----- -0.037 RESID 34 (E): -1.561 0.193 -1.214 -2.610 0.600 0.132 RESID 35 (Q): 6.964 -0.016 -0.905 0.236 -1.431 0.281 RESID 36 (L): 3.993 0.146 0.611 -0.050 0.797 0.402 RESID 37 (T): 1.840 -0.021 0.133 0.370 0.620 0.144 RESID 38 (D): 0.540 -0.204 -0.485 0.974 -0.526 0.076 RESID 39 (E): -0.878 -0.002 0.947 0.783 -0.812 0.445 RESID 40 (D): 1.236 -0.047 0.491 0.086 0.850 -0.230 RESID 41 (V): 1.055 -0.220 -0.045 0.085 -0.231 0.900 RESID 42 (D): 1.323 -0.357 0.363 0.314 -0.147 0.499 RESID 43 (E): 0.350 0.012 -0.951 -0.404 -0.632 -0.192 RESID 44 (I): 0.041 0.138 1.526 -0.245 0.689 -0.446 RESID 45 (F): 3.299 -0.305 -0.637 0.290 -0.030 0.648 RESID 46 (G): -1.951 ----- 1.075 0.193 ----- 0.029 RESID 47 (D): -0.553 -0.125 -0.024 0.292 -0.150 0.385 RESID 48 (S): -0.337 0.026 -0.769 -1.094 0.188 -0.394 RESID 49 (D): -0.651 -0.113 -0.066 -0.920 -0.642 -0.334 RESID 50 (T): 3.646 -0.349 0.464 1.204 -0.475 -0.192 RESID 51 (D): -3.577 -0.099 1.135 -1.423 -1.652 -0.042 RESID 52 (K): -2.245 0.048 0.351 -0.948 -0.878 0.077 RESID 53 (N): 0.645 0.045 1.142 -1.042 -1.401 -0.317 RESID 54 (G): 4.200 ----- 0.073 0.041 ----- 1.961 RESID 55 (R): 0.083 -0.098 -0.246 -0.881 0.872 -0.670 RESID 56 (I): 5.351 0.840 1.222 -1.346 -2.937 0.744 RESID 57 (D): 1.232 0.284 -1.366 -1.173 -0.543 0.619 RESID 58 (F): -3.855 -0.081 -0.307 -0.327 -0.447 -0.309 RESID 59 (D): -0.573 -0.073 1.334 0.232 1.809 -0.886 RESID 60 (E): -1.986 -0.235 1.914 0.663 0.760 -0.753 RESID 61 (F): 1.143 -0.148 -0.773 -0.795 0.209 0.679 RESID 62 (L): 2.548 -0.189 1.186 0.440 -0.568 0.364 RESID 63 (K): 3.101 -0.019 0.017 -0.530 -0.753 1.431 RESID 64 (M): -1.703 -0.058 0.614 0.215 -0.334 -0.277 RESID 65 (M): -0.046 -0.136 -0.396 -1.647 -0.222 -0.304 RESID 66 (E): 0.050 0.076 -1.599 -0.752 -0.085 0.047 RESID 67 (N): 0.740 0.077 -0.301 -1.307 -0.451 -0.068 RESID 68 (V): -0.599 -0.101 0.834 1.820 -1.366 -0.537 DATA CS_STAT_INFO N RMS: 2.440 ppm Count: 67 Average Difference: -0.489 +/- 2.408 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 73 Average Difference: -0.035 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.779 ppm Count: 67 Average Difference: -0.081 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 0.962 ppm Count: 67 Average Difference: 0.296 +/- 0.922 ppm DATA CS_STAT_INFO CB RMS: 0.984 ppm Count: 61 Average Difference: 0.279 +/- 0.951 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 67 Average Difference: -0.071 +/- 0.537 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.209 0.095 RESID 2 (E): HA 4.059 4.059 4.064 -0.005 RESID 2 (E): C 178.560 178.560 178.464 0.096 RESID 2 (E): CA 59.898 59.898 59.540 0.358 RESID 2 (E): CB 29.215 29.215 29.467 -0.252 RESID 2 (E): H 8.881 8.881 8.930 -0.049 RESID 3 (E): N 120.033 120.033 119.817 0.216 RESID 3 (E): HA 4.155 4.155 4.194 -0.039 RESID 3 (E): C 179.048 179.048 179.006 0.042 RESID 3 (E): CA 59.270 59.270 59.507 -0.237 RESID 3 (E): CB 29.343 29.343 29.268 0.075 RESID 3 (E): H 8.528 8.528 8.773 -0.245 RESID 4 (E): N 120.958 120.958 119.646 1.312 RESID 4 (E): HA 4.176 4.176 4.152 0.024 RESID 4 (E): C 179.840 179.840 179.083 0.757 RESID 4 (E): CA 58.953 58.953 59.266 -0.313 RESID 4 (E): CB 29.586 29.586 29.538 0.048 RESID 4 (E): H 8.101 8.101 8.467 -0.366 RESID 5 (L): N 120.900 120.900 120.069 0.831 RESID 5 (L): HA 4.395 4.395 4.325 0.070 RESID 5 (L): C 179.432 179.432 179.115 0.317 RESID 5 (L): CA 57.940 57.940 57.681 0.259 RESID 5 (L): CB 41.647 41.647 41.878 -0.231 RESID 5 (L): H 8.570 8.570 8.541 0.029 RESID 6 (S): N 116.354 116.354 115.999 0.355 RESID 6 (S): HA 4.261 4.261 4.404 -0.143 RESID 6 (S): C 176.745 176.745 176.759 -0.014 RESID 6 (S): CA 61.992 61.992 62.063 -0.071 RESID 6 (S): CB 62.341 62.341 62.853 -0.512 RESID 6 (S): H 8.604 8.604 8.496 0.108 RESID 7 (E): N 122.072 122.072 122.094 -0.022 RESID 7 (E): HA 4.190 4.190 4.043 0.147 RESID 7 (E): C 178.189 178.189 178.972 -0.783 RESID 7 (E): CA 58.831 58.831 59.407 -0.577 RESID 7 (E): CB 28.965 28.965 29.590 -0.625 RESID 7 (E): H 7.720 7.720 7.761 -0.041 RESID 8 (C): N 117.904 117.904 118.349 -0.445 RESID 8 (C): HA 4.053 4.053 3.602 0.451 RESID 8 (C): C 175.681 175.681 176.360 -0.679 RESID 8 (C): CA 62.437 62.437 63.430 -0.993 RESID 8 (C): CB 26.416 26.416 27.438 -1.022 RESID 8 (C): H 8.019 8.019 8.211 -0.192 RESID 9 (F): N 119.590 119.590 121.008 -1.418 RESID 9 (F): HA 3.351 3.351 3.384 -0.033 RESID 9 (F): C 175.681 175.681 176.722 -1.041 RESID 9 (F): CA 62.181 62.181 61.711 0.470 RESID 9 (F): CB 39.277 39.277 38.667 0.610 RESID 9 (F): H 8.427 8.427 8.365 0.062 RESID 10 (R): N 114.910 114.910 117.602 -2.692 RESID 10 (R): HA 3.953 3.953 3.809 0.144 RESID 10 (R): C 178.486 178.486 178.057 0.429 RESID 10 (R): CA 58.967 58.967 59.260 -0.293 RESID 10 (R): CB 29.948 29.948 30.197 -0.249 RESID 10 (R): H 7.558 7.558 7.755 -0.197 RESID 11 (I): N 118.349 118.349 118.239 0.110 RESID 11 (I): HA 3.582 3.582 3.723 -0.141 RESID 11 (I): C 178.112 178.112 177.578 0.534 RESID 11 (I): CA 63.622 63.622 64.296 -0.674 RESID 11 (I): CB 37.340 37.340 38.251 -0.911 RESID 11 (I): H 7.592 7.592 7.395 0.197 RESID 12 (F): N 116.960 116.960 115.612 1.348 RESID 12 (F): HA 4.477 4.477 4.278 0.199 RESID 12 (F): C 176.714 176.714 176.607 0.107 RESID 12 (F): CA 58.669 58.669 56.474 2.195 RESID 12 (F): CB 39.165 39.165 38.670 0.495 RESID 12 (F): H 7.554 7.554 7.800 -0.246 RESID 13 (D): N 119.667 119.667 119.430 0.237 RESID 13 (D): HA 4.474 4.474 4.674 -0.200 RESID 13 (D): C 176.772 176.772 176.467 0.305 RESID 13 (D): CA 52.106 52.106 52.928 -0.822 RESID 13 (D): CB 37.794 37.794 39.059 -1.265 RESID 13 (D): H 7.725 7.725 7.610 0.115 RESID 14 (K): N 125.111 125.111 123.253 1.858 RESID 14 (K): HA 3.933 3.933 4.022 -0.089 RESID 14 (K): C 178.180 178.180 177.918 0.262 RESID 14 (K): CA 59.277 59.277 58.403 0.874 RESID 14 (K): CB 32.988 32.988 32.543 0.445 RESID 14 (K): H 7.577 7.577 8.006 -0.429 RESID 15 (D): N 114.010 114.010 117.418 -3.408 RESID 15 (D): HA 4.588 4.588 4.466 0.122 RESID 15 (D): C 177.680 177.680 177.292 0.388 RESID 15 (D): CA 52.565 52.565 55.447 -2.882 RESID 15 (D): CB 39.322 39.322 41.265 -1.943 RESID 15 (D): H 8.032 8.032 8.552 -0.520 RESID 16 (G): N 109.187 109.187 106.151 3.036 RESID 16 (G): C 175.043 175.043 174.875 0.168 RESID 16 (G): CA 47.001 47.001 45.158 1.843 RESID 16 (G): H 7.713 7.713 8.295 -0.582 RESID 17 (N): N 118.569 118.569 118.896 -0.327 RESID 17 (N): HA 4.600 4.600 4.605 -0.005 RESID 17 (N): C 176.026 176.026 176.084 -0.058 RESID 17 (N): CA 52.265 52.265 52.882 -0.617 RESID 17 (N): CB 37.340 37.340 38.586 -1.246 RESID 17 (N): H 8.118 8.118 8.100 0.018 RESID 18 (G): N 112.477 112.477 107.586 4.891 RESID 18 (G): C 172.479 172.479 173.222 -0.743 RESID 18 (G): CA 45.110 45.110 45.272 -0.162 RESID 18 (G): H 10.596 10.596 8.630 1.966 RESID 19 (F): N 113.792 113.792 112.965 0.827 RESID 19 (F): HA 5.291 5.291 5.432 -0.141 RESID 19 (F): C 173.646 173.646 173.073 0.573 RESID 19 (F): CA 55.516 55.516 56.522 -1.006 RESID 19 (F): CB 43.196 43.196 40.820 2.376 RESID 19 (F): H 7.500 7.500 7.826 -0.326 RESID 20 (I): N 126.629 126.629 121.996 4.633 RESID 20 (I): HA 5.051 5.051 4.628 0.423 RESID 20 (I): C 175.764 175.764 176.340 -0.576 RESID 20 (I): CA 58.933 58.933 59.909 -0.976 RESID 20 (I): CB 37.846 37.846 36.976 0.870 RESID 20 (I): H 9.988 9.988 8.729 1.259 RESID 21 (D): N 129.797 129.797 127.846 1.951 RESID 21 (D): HA 5.124 5.124 5.158 -0.034 RESID 21 (D): C 175.686 175.686 177.270 -1.584 RESID 21 (D): CA 52.214 52.214 52.988 -0.774 RESID 21 (D): CB 41.907 41.907 43.803 -1.896 RESID 21 (D): H 9.322 9.322 8.892 0.430 RESID 22 (R): N 118.041 118.041 123.117 -5.076 RESID 22 (R): HA 3.359 3.359 3.738 -0.379 RESID 22 (R): C 178.803 178.803 178.050 0.753 RESID 22 (R): CA 58.193 58.193 59.973 -1.780 RESID 22 (R): CB 28.264 28.264 29.802 -1.538 RESID 22 (R): H 8.564 8.564 8.534 0.030 RESID 23 (E): N 122.771 122.771 118.344 4.427 RESID 23 (E): HA 4.108 4.108 4.004 0.104 RESID 23 (E): C 180.100 180.100 178.457 1.643 RESID 23 (E): CA 59.392 59.392 59.543 -0.151 RESID 23 (E): CB 28.950 28.950 28.789 0.161 RESID 23 (E): H 8.309 8.309 8.681 -0.372 RESID 24 (E): N 122.272 122.272 119.643 2.629 RESID 24 (E): HA 4.179 4.179 4.079 0.100 RESID 24 (E): C 179.466 179.466 178.692 0.774 RESID 24 (E): CA 58.237 58.237 58.898 -0.661 RESID 24 (E): CB 30.455 30.455 29.462 0.993 RESID 24 (E): H 9.062 9.062 8.152 0.910 RESID 25 (F): N 118.985 118.985 121.392 -2.407 RESID 25 (F): HA 4.050 4.050 4.216 -0.166 RESID 25 (F): C 176.876 176.876 177.178 -0.302 RESID 25 (F): CA 60.766 60.766 60.849 -0.083 RESID 25 (F): CB 40.514 40.514 38.978 1.536 RESID 25 (F): H 8.931 8.931 8.455 0.476 RESID 26 (G): N 103.509 103.509 107.042 -3.533 RESID 26 (G): C 175.475 175.475 175.854 -0.379 RESID 26 (G): CA 47.163 47.163 47.446 -0.283 RESID 26 (G): H 7.891 7.891 8.086 -0.195 RESID 27 (D): N 119.470 119.470 122.426 -2.956 RESID 27 (D): HA 4.545 4.545 4.410 0.135 RESID 27 (D): C 177.555 177.555 178.540 -0.985 RESID 27 (D): CA 56.657 56.657 56.701 -0.044 RESID 27 (D): CB 40.521 40.521 40.430 0.091 RESID 27 (D): H 7.492 7.492 7.506 -0.014 RESID 28 (I): N 119.005 119.005 120.712 -1.707 RESID 28 (I): HA 3.222 3.222 3.106 0.116 RESID 28 (I): C 178.112 178.112 177.697 0.415 RESID 28 (I): CA 63.693 63.693 64.848 -1.155 RESID 28 (I): CB 36.967 36.967 37.506 -0.539 RESID 28 (I): H 7.290 7.290 7.630 -0.340 RESID 29 (I): N 118.036 118.036 119.593 -1.557 RESID 29 (I): HA 3.792 3.792 3.466 0.326 RESID 29 (I): C 178.396 178.396 178.316 0.080 RESID 29 (I): CA 61.114 61.114 65.540 -4.426 RESID 29 (I): CB 36.103 36.103 37.449 -1.346 RESID 29 (I): H 7.217 7.217 7.851 -0.634 RESID 30 (R): N 120.280 120.280 118.609 1.671 RESID 30 (R): HA 4.165 4.165 4.010 0.155 RESID 30 (R): C 178.243 178.243 178.948 -0.705 RESID 30 (R): CA 58.528 58.528 58.954 -0.426 RESID 30 (R): CB 29.873 29.873 30.039 -0.166 RESID 30 (R): H 7.748 7.748 7.302 0.446 RESID 31 (L): N 119.077 119.077 119.135 -0.058 RESID 31 (L): HA 4.211 4.211 4.136 0.075 RESID 31 (L): C 178.573 178.573 178.546 0.027 RESID 31 (L): CA 56.866 56.866 57.114 -0.248 RESID 31 (L): CB 41.900 41.900 41.982 -0.082 RESID 31 (L): H 7.614 7.614 7.909 -0.295 RESID 32 (T): N 108.038 108.038 107.590 0.448 RESID 32 (T): HA 4.346 4.346 4.349 -0.003 RESID 32 (T): C 175.796 175.796 175.813 -0.017 RESID 32 (T): CA 62.532 62.532 62.117 0.415 RESID 32 (T): CB 70.251 70.251 69.957 0.294 RESID 32 (T): H 7.652 7.652 7.947 -0.295 RESID 33 (G): N 109.261 109.261 111.121 -1.860 RESID 33 (G): C 174.020 174.020 174.085 -0.065 RESID 33 (G): CA 45.617 45.617 45.190 0.427 RESID 33 (G): H 7.812 7.812 7.786 0.026 RESID 34 (E): N 120.265 120.265 120.007 0.258 RESID 34 (E): HA 4.264 4.264 4.552 -0.288 RESID 34 (E): C 176.124 176.124 176.611 -0.487 RESID 34 (E): CA 56.198 56.198 54.641 1.557 RESID 34 (E): CB 30.221 30.221 30.903 -0.682 RESID 34 (E): H 7.857 7.857 8.229 -0.372 RESID 35 (Q): N 122.159 122.159 121.323 0.836 RESID 35 (Q): HA 4.319 4.319 4.475 -0.156 RESID 35 (Q): C 174.957 174.957 175.029 -0.072 RESID 35 (Q): CA 55.489 55.489 54.951 0.538 RESID 35 (Q): CB 27.772 27.772 27.184 0.588 RESID 35 (Q): H 8.683 8.683 8.509 0.174 RESID 36 (L): N 124.703 124.703 121.843 2.860 RESID 36 (L): HA 4.764 4.764 4.677 0.087 RESID 36 (L): C 177.647 177.647 177.459 0.188 RESID 36 (L): CA 53.868 53.868 53.723 0.145 RESID 36 (L): CB 44.448 44.448 43.852 0.596 RESID 36 (L): H 7.790 7.790 7.546 0.244 RESID 37 (T): N 114.475 114.475 112.582 1.893 RESID 37 (T): HA 4.485 4.485 4.537 -0.052 RESID 37 (T): C 175.339 175.339 175.165 0.174 RESID 37 (T): CA 60.591 60.591 60.449 0.142 RESID 37 (T): CB 71.227 71.227 71.008 0.219 RESID 37 (T): H 9.146 9.146 9.167 -0.021 RESID 38 (D): N 120.839 120.839 120.977 -0.138 RESID 38 (D): HA 4.255 4.255 4.421 -0.166 RESID 38 (D): C 177.870 177.870 178.599 -0.729 RESID 38 (D): CA 57.889 57.889 57.221 0.668 RESID 38 (D): CB 39.895 39.895 40.311 -0.416 RESID 38 (D): H 8.857 8.857 8.823 0.034 RESID 39 (E): N 118.596 118.596 119.587 -0.991 RESID 39 (E): HA 4.120 4.120 4.112 0.008 RESID 39 (E): C 179.052 179.052 178.837 0.215 RESID 39 (E): CA 59.662 59.662 59.192 0.470 RESID 39 (E): CB 28.823 28.823 29.518 -0.695 RESID 39 (E): H 8.389 8.389 8.643 -0.254 RESID 40 (D): N 121.412 121.412 120.515 0.897 RESID 40 (D): HA 4.460 4.460 4.509 -0.049 RESID 40 (D): C 179.307 179.307 178.966 0.341 RESID 40 (D): CA 57.164 57.164 57.269 -0.105 RESID 40 (D): CB 41.229 41.229 40.517 0.712 RESID 40 (D): H 7.768 7.768 8.010 -0.242 RESID 41 (V): N 121.053 121.053 120.260 0.793 RESID 41 (V): HA 3.605 3.605 3.969 -0.364 RESID 41 (V): C 177.685 177.685 177.902 -0.217 RESID 41 (V): CA 67.286 67.286 67.338 -0.052 RESID 41 (V): CB 31.498 31.498 31.976 -0.478 RESID 41 (V): H 8.215 8.215 7.851 0.364 RESID 42 (D): N 120.507 120.507 118.841 1.666 RESID 42 (D): HA 4.213 4.213 4.442 -0.229 RESID 42 (D): C 179.444 179.444 178.302 1.142 RESID 42 (D): CA 57.744 57.744 57.588 0.156 RESID 42 (D): CB 40.082 40.082 40.996 -0.914 RESID 42 (D): H 8.527 8.527 7.806 0.721 RESID 43 (E): N 121.091 121.091 120.407 0.684 RESID 43 (E): HA 4.119 4.119 4.068 0.051 RESID 43 (E): C 178.328 178.328 178.990 -0.662 RESID 43 (E): CA 59.264 59.264 59.530 -0.266 RESID 43 (E): CB 29.277 29.277 29.770 -0.493 RESID 43 (E): H 7.758 7.758 8.133 -0.375 RESID 44 (I): N 120.248 120.248 119.792 0.456 RESID 44 (I): HA 3.957 3.957 3.671 0.286 RESID 44 (I): C 179.412 179.412 177.824 1.588 RESID 44 (I): CA 64.747 64.747 65.060 -0.313 RESID 44 (I): CB 38.919 38.919 37.874 1.045 RESID 44 (I): H 7.934 7.934 8.177 -0.243 RESID 45 (F): N 124.028 124.028 121.317 2.711 RESID 45 (F): HA 3.126 3.126 3.972 -0.846 RESID 45 (F): C 176.732 176.732 177.356 -0.624 RESID 45 (F): CA 62.039 62.039 61.544 0.495 RESID 45 (F): CB 38.562 38.562 38.726 -0.164 RESID 45 (F): H 9.019 9.019 8.285 0.734 RESID 46 (G): N 104.229 104.229 106.145 -1.916 RESID 46 (G): C 176.365 176.365 175.434 0.931 RESID 46 (G): CA 47.055 47.055 46.823 0.232 RESID 46 (G): H 8.219 8.219 8.331 -0.112 RESID 47 (D): N 119.686 119.686 119.814 -0.128 RESID 47 (D): HA 4.343 4.343 4.492 -0.149 RESID 47 (D): C 178.101 178.101 177.491 0.610 RESID 47 (D): CA 56.235 56.235 56.031 0.204 RESID 47 (D): CB 40.558 40.558 40.763 -0.205 RESID 47 (D): H 8.106 8.106 7.918 0.188 RESID 48 (S): N 113.923 113.923 112.809 1.114 RESID 48 (S): HA 4.281 4.281 4.171 0.110 RESID 48 (S): C 173.432 173.432 174.256 -0.824 RESID 48 (S): CA 59.878 59.878 60.737 -0.859 RESID 48 (S): CB 63.709 63.709 63.588 0.121 RESID 48 (S): H 7.567 7.567 7.876 -0.309 RESID 49 (D): N 121.595 121.595 120.483 1.112 RESID 49 (D): HA 4.424 4.424 4.735 -0.311 RESID 49 (D): C 177.055 177.055 177.222 -0.167 RESID 49 (D): CA 51.836 51.836 54.188 -2.352 RESID 49 (D): CB 38.427 38.427 40.423 -1.996 RESID 49 (D): H 7.323 7.323 7.366 -0.043 RESID 50 (T): N 119.204 119.204 117.192 2.012 RESID 50 (T): HA 3.863 3.863 4.412 -0.549 RESID 50 (T): C 176.041 176.041 175.596 0.445 RESID 50 (T): CA 65.351 65.351 62.522 2.829 RESID 50 (T): CB 68.597 68.597 69.811 -1.214 RESID 50 (T): H 7.841 7.841 9.124 -1.283 RESID 51 (D): N 117.233 117.233 121.202 -3.969 RESID 51 (D): HA 4.607 4.607 4.739 -0.132 RESID 51 (D): C 175.994 175.994 175.097 0.897 RESID 51 (D): CA 52.795 52.795 54.617 -1.822 RESID 51 (D): CB 39.098 39.098 41.297 -2.199 RESID 51 (D): H 7.972 7.972 8.230 -0.258 RESID 52 (K): N 113.938 113.938 116.761 -2.823 RESID 52 (K): HA 3.961 3.961 3.923 0.038 RESID 52 (K): C 176.126 176.126 175.538 0.588 RESID 52 (K): CA 56.238 56.238 57.158 -0.920 RESID 52 (K): CB 28.711 28.711 29.821 -1.110 RESID 52 (K): H 7.729 7.729 8.254 -0.525 RESID 53 (N): N 117.127 117.127 117.250 -0.123 RESID 53 (N): HA 4.764 4.764 4.763 0.001 RESID 53 (N): C 177.056 177.056 176.089 0.967 RESID 53 (N): CA 51.626 51.626 52.974 -1.348 RESID 53 (N): CB 37.742 37.742 39.673 -1.931 RESID 53 (N): H 8.193 8.193 8.604 -0.411 RESID 54 (G): N 113.327 113.327 110.372 2.955 RESID 54 (G): C 172.983 172.983 172.851 0.132 RESID 54 (G): CA 45.671 45.671 45.348 0.323 RESID 54 (G): H 10.782 10.782 8.915 1.867 RESID 55 (R): N 115.634 115.634 116.608 -0.974 RESID 55 (R): HA 4.826 4.826 4.505 0.321 RESID 55 (R): C 173.745 173.745 173.813 -0.068 RESID 55 (R): CA 54.044 54.044 53.746 0.298 RESID 55 (R): CB 33.457 33.457 32.883 0.574 RESID 55 (R): H 7.501 7.501 8.261 -0.760 RESID 56 (I): N 127.446 127.446 121.802 5.644 RESID 56 (I): HA 5.127 5.127 4.759 0.368 RESID 56 (I): C 175.886 175.886 175.219 0.667 RESID 56 (I): CA 58.892 58.892 60.210 -1.318 RESID 56 (I): CB 36.907 36.907 39.894 -2.987 RESID 56 (I): H 9.592 9.592 8.598 0.994 RESID 57 (D): N 129.499 129.499 128.050 1.449 RESID 57 (D): HA 5.185 5.185 5.009 0.176 RESID 57 (D): C 175.630 175.630 177.145 -1.515 RESID 57 (D): CA 52.329 52.329 53.282 -0.953 RESID 57 (D): CB 42.175 42.175 43.118 -0.943 RESID 57 (D): H 9.267 9.267 8.958 0.309 RESID 58 (F): N 118.391 118.391 121.090 -2.699 RESID 58 (F): HA 3.761 3.761 3.663 0.098 RESID 58 (F): C 176.306 176.306 176.561 -0.255 RESID 58 (F): CA 61.806 61.806 61.949 -0.143 RESID 58 (F): CB 38.539 38.539 38.950 -0.411 RESID 58 (F): H 8.799 8.799 8.876 -0.077 RESID 59 (D): N 118.077 118.077 118.777 -0.700 RESID 59 (D): HA 4.167 4.167 4.222 -0.055 RESID 59 (D): C 179.808 179.808 178.867 0.941 RESID 59 (D): CA 57.781 57.781 58.078 -0.297 RESID 59 (D): CB 41.399 41.399 39.578 1.821 RESID 59 (D): H 7.930 7.930 8.776 -0.846 RESID 60 (E): N 117.047 117.047 119.601 -2.554 RESID 60 (E): HA 3.967 3.967 4.050 -0.083 RESID 60 (E): C 180.287 180.287 178.765 1.522 RESID 60 (E): CA 58.326 58.326 59.015 -0.689 RESID 60 (E): CB 29.925 29.925 29.442 0.483 RESID 60 (E): H 7.331 7.331 8.593 -1.262 RESID 61 (F): N 124.075 124.075 122.233 1.842 RESID 61 (F): HA 4.155 4.155 4.288 -0.133 RESID 61 (F): C 176.012 176.012 176.758 -0.746 RESID 61 (F): CA 61.100 61.100 61.496 -0.396 RESID 61 (F): CB 39.493 39.493 39.225 0.268 RESID 61 (F): H 9.079 9.079 8.523 0.556 RESID 62 (L): N 119.964 119.964 119.810 0.154 RESID 62 (L): HA 3.501 3.501 3.639 -0.138 RESID 62 (L): C 179.855 179.855 178.899 0.956 RESID 62 (L): CA 58.109 58.109 58.142 -0.032 RESID 62 (L): CB 40.495 40.495 41.007 -0.512 RESID 62 (L): H 8.416 8.416 8.399 0.017 RESID 63 (K): N 121.221 121.221 118.163 3.058 RESID 63 (K): HA 4.060 4.060 3.984 0.076 RESID 63 (K): C 178.875 178.875 179.195 -0.320 RESID 63 (K): CA 58.288 58.288 58.928 -0.640 RESID 63 (K): CB 31.683 31.683 32.328 -0.645 RESID 63 (K): H 8.804 8.804 7.485 1.319 RESID 64 (M): N 119.896 119.896 120.173 -0.277 RESID 64 (M): HA 4.108 4.108 4.037 0.071 RESID 64 (M): C 178.427 178.427 178.543 -0.116 RESID 64 (M): CA 58.374 58.374 58.891 -0.517 RESID 64 (M): CB 32.200 32.200 32.751 -0.551 RESID 64 (M): H 7.895 7.895 7.967 -0.072 RESID 65 (M): N 116.299 116.299 116.900 -0.601 RESID 65 (M): HA 4.337 4.337 4.189 0.148 RESID 65 (M): C 178.184 178.184 178.989 -0.805 RESID 65 (M): CA 55.118 55.118 57.055 -1.937 RESID 65 (M): CB 30.790 30.790 30.651 0.139 RESID 65 (M): H 7.859 7.859 8.175 -0.316 RESID 66 (E): N 119.624 119.624 117.975 1.649 RESID 66 (E): HA 4.091 4.091 4.060 0.031 RESID 66 (E): C 177.017 177.017 177.308 -0.291 RESID 66 (E): CA 58.092 58.092 58.520 -0.428 RESID 66 (E): CB 29.619 29.619 29.372 0.247 RESID 66 (E): H 7.568 7.568 7.617 -0.050 RESID 67 (N): N 116.153 116.153 115.031 1.122 RESID 67 (N): HA 4.776 4.776 4.756 0.020 RESID 67 (N): C 175.231 175.231 174.886 0.345 RESID 67 (N): CA 53.440 53.440 53.184 0.256 RESID 67 (N): CB 39.284 39.284 39.298 -0.014 RESID 67 (N): H 7.819 7.819 7.754 0.065 RESID 68 (V): N 119.217 119.217 121.617 -2.400 RESID 68 (V): HA 4.147 4.147 4.040 0.107 RESID 68 (V): C 175.101 175.101 175.149 -0.048 RESID 68 (V): CA 62.576 62.576 62.343 0.233 RESID 68 (V): CB 32.250 32.250 32.242 0.008 RESID 68 (V): H 7.641 7.641 7.407 0.234 N HA C CA CB H RESID 3 (E): 0.216 -0.039 0.042 -0.237 0.075 -0.245 RESID 4 (E): 1.312 0.024 0.757 -0.313 0.048 -0.366 RESID 5 (L): 0.831 0.070 0.317 0.259 -0.231 0.029 RESID 6 (S): 0.355 -0.143 -0.014 -0.071 -0.512 0.108 RESID 7 (E): -0.022 0.147 -0.783 -0.577 -0.625 -0.041 RESID 8 (C): -0.445 0.451 -0.679 -0.993 -1.022 -0.192 RESID 9 (F): -1.418 -0.033 -1.041 0.470 0.610 0.062 RESID 10 (R): -2.692 0.144 0.429 -0.293 -0.249 -0.197 RESID 11 (I): 0.110 -0.141 0.534 -0.674 -0.911 0.197 RESID 12 (F): 1.348 0.199 0.107 2.195 0.495 -0.246 RESID 13 (D): 0.237 -0.200 0.305 -0.822 -1.265 0.115 RESID 14 (K): 1.858 -0.089 0.262 0.874 0.445 -0.429 RESID 15 (D): -3.408 0.122 0.388 -2.882 -1.943 -0.520 RESID 16 (G): 3.036 ----- 0.168 1.843 ----- -0.582 RESID 17 (N): -0.327 -0.005 -0.058 -0.617 -1.246 0.018 RESID 18 (G): 4.891 ----- -0.743 -0.162 ----- 1.966 RESID 19 (F): 0.827 -0.141 0.573 -1.006 2.376 -0.326 RESID 20 (I): 4.633 0.423 -0.576 -0.976 0.870 1.259 RESID 21 (D): 1.951 -0.034 -1.584 -0.774 -1.896 0.430 RESID 22 (R): -5.076 -0.379 0.753 -1.780 -1.538 0.030 RESID 23 (E): 4.427 0.104 1.643 -0.151 0.161 -0.372 RESID 24 (E): 2.629 0.100 0.774 -0.661 0.993 0.910 RESID 25 (F): -2.407 -0.166 -0.302 -0.083 1.536 0.476 RESID 26 (G): -3.533 ----- -0.379 -0.283 ----- -0.195 RESID 27 (D): -2.956 0.135 -0.985 -0.044 0.091 -0.014 RESID 28 (I): -1.707 0.116 0.415 -1.155 -0.539 -0.340 RESID 29 (I): -1.557 0.326 0.080 -4.426 -1.346 -0.634 RESID 30 (R): 1.671 0.155 -0.705 -0.426 -0.166 0.446 RESID 31 (L): -0.058 0.075 0.027 -0.248 -0.082 -0.295 RESID 32 (T): 0.448 -0.003 -0.017 0.415 0.294 -0.295 RESID 33 (G): -1.860 ----- -0.065 0.427 ----- 0.026 RESID 34 (E): 0.258 -0.288 -0.487 1.557 -0.682 -0.372 RESID 35 (Q): 0.836 -0.156 -0.072 0.538 0.588 0.174 RESID 36 (L): 2.860 0.087 0.188 0.145 0.596 0.244 RESID 37 (T): 1.893 -0.052 0.174 0.142 0.219 -0.021 RESID 38 (D): -0.138 -0.166 -0.729 0.668 -0.416 0.034 RESID 39 (E): -0.991 0.008 0.215 0.470 -0.695 -0.254 RESID 40 (D): 0.897 -0.049 0.341 -0.105 0.712 -0.242 RESID 41 (V): 0.793 -0.364 -0.217 -0.052 -0.478 0.364 RESID 42 (D): 1.666 -0.229 1.142 0.156 -0.914 0.721 RESID 43 (E): 0.684 0.051 -0.662 -0.266 -0.493 -0.375 RESID 44 (I): 0.456 0.286 1.588 -0.313 1.045 -0.243 RESID 45 (F): 2.711 -0.846 -0.624 0.495 -0.164 0.734 RESID 46 (G): -1.916 ----- 0.931 0.232 ----- -0.112 RESID 47 (D): -0.128 -0.149 0.610 0.204 -0.205 0.188 RESID 48 (S): 1.114 0.110 -0.824 -0.859 0.121 -0.309 RESID 49 (D): 1.112 -0.311 -0.167 -2.352 -1.996 -0.043 RESID 50 (T): 2.012 -0.549 0.445 2.829 -1.214 -1.283 RESID 51 (D): -3.969 -0.132 0.897 -1.822 -2.199 -0.258 RESID 52 (K): -2.823 0.038 0.588 -0.920 -1.110 -0.525 RESID 53 (N): -0.123 0.001 0.967 -1.348 -1.931 -0.411 RESID 54 (G): 2.955 ----- 0.132 0.323 ----- 1.867 RESID 55 (R): -0.974 0.321 -0.068 0.298 0.574 -0.760 RESID 56 (I): 5.644 0.368 0.667 -1.318 -2.987 0.994 RESID 57 (D): 1.449 0.176 -1.515 -0.953 -0.943 0.309 RESID 58 (F): -2.699 0.098 -0.255 -0.143 -0.411 -0.077 RESID 59 (D): -0.700 -0.055 0.941 -0.297 1.821 -0.846 RESID 60 (E): -2.554 -0.083 1.522 -0.689 0.483 -1.262 RESID 61 (F): 1.842 -0.133 -0.746 -0.396 0.268 0.556 RESID 62 (L): 0.154 -0.138 0.956 -0.032 -0.512 0.017 RESID 63 (K): 3.058 0.076 -0.320 -0.640 -0.645 1.319 RESID 64 (M): -0.277 0.071 -0.116 -0.517 -0.551 -0.072 RESID 65 (M): -0.601 0.148 -0.805 -1.937 0.139 -0.316 RESID 66 (E): 1.649 0.031 -0.291 -0.428 0.247 -0.050 RESID 67 (N): 1.122 0.020 0.345 0.256 -0.014 0.065 RESID 68 (V): -2.400 0.107 -0.048 0.233 0.008 0.234 DATA CS_STAT_INFO N RMS: 2.185 ppm Count: 67 Average Difference: -0.273 +/- 2.184 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 73 Average Difference: -0.049 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.686 ppm Count: 67 Average Difference: -0.066 +/- 0.688 ppm DATA CS_STAT_INFO CA RMS: 1.100 ppm Count: 67 Average Difference: 0.293 +/- 1.069 ppm DATA CS_STAT_INFO CB RMS: 1.020 ppm Count: 61 Average Difference: 0.288 +/- 0.987 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 67 Average Difference: -0.011 +/- 0.587 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.771 -0.467 RESID 2 (E): HA 4.059 4.059 4.184 -0.125 RESID 2 (E): C 178.560 178.560 178.338 0.222 RESID 2 (E): CA 59.898 59.898 59.249 0.648 RESID 2 (E): CB 29.215 29.215 29.604 -0.389 RESID 2 (E): H 8.881 8.881 8.800 0.081 RESID 3 (E): N 120.033 120.033 118.444 1.589 RESID 3 (E): HA 4.155 4.155 4.147 0.008 RESID 3 (E): C 179.048 179.048 179.178 -0.130 RESID 3 (E): CA 59.270 59.270 59.482 -0.212 RESID 3 (E): CB 29.343 29.343 29.427 -0.083 RESID 3 (E): H 8.528 8.528 8.839 -0.311 RESID 4 (E): N 120.958 120.958 119.703 1.255 RESID 4 (E): HA 4.176 4.176 4.234 -0.057 RESID 4 (E): C 179.840 179.840 179.112 0.728 RESID 4 (E): CA 58.953 58.953 58.627 0.326 RESID 4 (E): CB 29.586 29.586 29.848 -0.262 RESID 4 (E): H 8.101 8.101 7.720 0.381 RESID 5 (L): N 120.900 120.900 119.881 1.019 RESID 5 (L): HA 4.395 4.395 4.315 0.080 RESID 5 (L): C 179.432 179.432 179.132 0.300 RESID 5 (L): CA 57.940 57.940 57.651 0.289 RESID 5 (L): CB 41.647 41.647 41.834 -0.187 RESID 5 (L): H 8.570 8.570 8.312 0.258 RESID 6 (S): N 116.354 116.354 115.449 0.905 RESID 6 (S): HA 4.261 4.261 4.628 -0.367 RESID 6 (S): C 176.745 176.745 177.096 -0.351 RESID 6 (S): CA 61.992 61.992 61.565 0.427 RESID 6 (S): CB 62.341 62.341 63.092 -0.751 RESID 6 (S): H 8.604 8.604 8.785 -0.181 RESID 7 (E): N 122.072 122.072 123.201 -1.129 RESID 7 (E): HA 4.190 4.190 4.228 -0.038 RESID 7 (E): C 178.189 178.189 178.897 -0.708 RESID 7 (E): CA 58.831 58.831 59.097 -0.266 RESID 7 (E): CB 28.965 28.965 29.645 -0.680 RESID 7 (E): H 7.720 7.720 7.692 0.028 RESID 8 (C): N 117.904 117.904 119.107 -1.203 RESID 8 (C): HA 4.053 4.053 4.100 -0.047 RESID 8 (C): C 175.681 175.681 176.996 -1.315 RESID 8 (C): CA 62.437 62.437 64.076 -1.639 RESID 8 (C): CB 26.416 26.416 28.040 -1.624 RESID 8 (C): H 8.019 8.019 8.225 -0.206 RESID 9 (F): N 119.590 119.590 120.775 -1.185 RESID 9 (F): HA 3.351 3.351 3.620 -0.269 RESID 9 (F): C 175.681 175.681 176.863 -1.182 RESID 9 (F): CA 62.181 62.181 62.018 0.163 RESID 9 (F): CB 39.277 39.277 38.941 0.336 RESID 9 (F): H 8.427 8.427 8.790 -0.363 RESID 10 (R): N 114.910 114.910 117.246 -2.336 RESID 10 (R): HA 3.953 3.953 3.906 0.047 RESID 10 (R): C 178.486 178.486 177.695 0.791 RESID 10 (R): CA 58.967 58.967 59.114 -0.147 RESID 10 (R): CB 29.948 29.948 30.178 -0.230 RESID 10 (R): H 7.558 7.558 7.656 -0.098 RESID 11 (I): N 118.349 118.349 117.689 0.660 RESID 11 (I): HA 3.582 3.582 3.700 -0.118 RESID 11 (I): C 178.112 178.112 177.089 1.023 RESID 11 (I): CA 63.622 63.622 63.847 -0.225 RESID 11 (I): CB 37.340 37.340 37.890 -0.550 RESID 11 (I): H 7.592 7.592 7.085 0.507 RESID 12 (F): N 116.960 116.960 115.421 1.539 RESID 12 (F): HA 4.477 4.477 4.297 0.180 RESID 12 (F): C 176.714 176.714 176.670 0.044 RESID 12 (F): CA 58.669 58.669 58.974 -0.305 RESID 12 (F): CB 39.165 39.165 39.221 -0.056 RESID 12 (F): H 7.554 7.554 7.770 -0.216 RESID 13 (D): N 119.667 119.667 119.748 -0.081 RESID 13 (D): HA 4.474 4.474 4.642 -0.168 RESID 13 (D): C 176.772 176.772 176.197 0.575 RESID 13 (D): CA 52.106 52.106 52.494 -0.388 RESID 13 (D): CB 37.794 37.794 38.662 -0.868 RESID 13 (D): H 7.725 7.725 7.750 -0.025 RESID 14 (K): N 125.111 125.111 121.933 3.178 RESID 14 (K): HA 3.933 3.933 4.071 -0.138 RESID 14 (K): C 178.180 178.180 177.632 0.548 RESID 14 (K): CA 59.277 59.277 58.040 1.237 RESID 14 (K): CB 32.988 32.988 32.256 0.732 RESID 14 (K): H 7.577 7.577 7.904 -0.327 RESID 15 (D): N 114.010 114.010 118.430 -4.420 RESID 15 (D): HA 4.588 4.588 4.553 0.035 RESID 15 (D): C 177.680 177.680 177.117 0.563 RESID 15 (D): CA 52.565 52.565 54.786 -2.221 RESID 15 (D): CB 39.322 39.322 40.834 -1.512 RESID 15 (D): H 8.032 8.032 8.445 -0.413 RESID 16 (G): N 109.187 109.187 106.774 2.413 RESID 16 (G): C 175.043 175.043 174.992 0.051 RESID 16 (G): CA 47.001 47.001 45.363 1.638 RESID 16 (G): H 7.713 7.713 7.896 -0.183 RESID 17 (N): N 118.569 118.569 118.761 -0.192 RESID 17 (N): HA 4.600 4.600 4.592 0.008 RESID 17 (N): C 176.026 176.026 176.151 -0.125 RESID 17 (N): CA 52.265 52.265 52.846 -0.581 RESID 17 (N): CB 37.340 37.340 38.549 -1.209 RESID 17 (N): H 8.118 8.118 8.322 -0.204 RESID 18 (G): N 112.477 112.477 108.152 4.325 RESID 18 (G): C 172.479 172.479 173.395 -0.916 RESID 18 (G): CA 45.110 45.110 45.511 -0.401 RESID 18 (G): H 10.596 10.596 8.776 1.820 RESID 19 (F): N 113.792 113.792 112.826 0.966 RESID 19 (F): HA 5.291 5.291 5.193 0.098 RESID 19 (F): C 173.646 173.646 173.033 0.613 RESID 19 (F): CA 55.516 55.516 55.937 -0.421 RESID 19 (F): CB 43.196 43.196 40.763 2.433 RESID 19 (F): H 7.500 7.500 6.999 0.501 RESID 20 (I): N 126.629 126.629 122.687 3.942 RESID 20 (I): HA 5.051 5.051 4.879 0.172 RESID 20 (I): C 175.764 175.764 176.251 -0.487 RESID 20 (I): CA 58.933 58.933 59.406 -0.472 RESID 20 (I): CB 37.846 37.846 37.582 0.264 RESID 20 (I): H 9.988 9.988 9.236 0.752 RESID 21 (D): N 129.797 129.797 128.198 1.599 RESID 21 (D): HA 5.124 5.124 5.367 -0.243 RESID 21 (D): C 175.686 175.686 177.453 -1.767 RESID 21 (D): CA 52.214 52.214 52.393 -0.179 RESID 21 (D): CB 41.907 41.907 42.307 -0.400 RESID 21 (D): H 9.322 9.322 9.225 0.097 RESID 22 (R): N 118.041 118.041 119.984 -1.943 RESID 22 (R): HA 3.359 3.359 3.279 0.080 RESID 22 (R): C 178.803 178.803 178.156 0.647 RESID 22 (R): CA 58.193 58.193 60.636 -2.443 RESID 22 (R): CB 28.264 28.264 29.584 -1.320 RESID 22 (R): H 8.564 8.564 8.645 -0.081 RESID 23 (E): N 122.771 122.771 120.188 2.583 RESID 23 (E): HA 4.108 4.108 4.018 0.090 RESID 23 (E): C 180.100 180.100 178.527 1.573 RESID 23 (E): CA 59.392 59.392 59.686 -0.294 RESID 23 (E): CB 28.950 28.950 29.224 -0.274 RESID 23 (E): H 8.309 8.309 8.470 -0.161 RESID 24 (E): N 122.272 122.272 119.291 2.981 RESID 24 (E): HA 4.179 4.179 4.128 0.051 RESID 24 (E): C 179.466 179.466 179.274 0.192 RESID 24 (E): CA 58.237 58.237 59.002 -0.765 RESID 24 (E): CB 30.455 30.455 29.563 0.892 RESID 24 (E): H 9.062 9.062 8.977 0.085 RESID 25 (F): N 118.985 118.985 121.211 -2.226 RESID 25 (F): HA 4.050 4.050 4.308 -0.258 RESID 25 (F): C 176.876 176.876 177.182 -0.306 RESID 25 (F): CA 60.766 60.766 60.757 0.009 RESID 25 (F): CB 40.514 40.514 39.245 1.269 RESID 25 (F): H 8.931 8.931 8.599 0.332 RESID 26 (G): N 103.509 103.509 107.671 -4.162 RESID 26 (G): C 175.475 175.475 175.854 -0.379 RESID 26 (G): CA 47.163 47.163 47.502 -0.339 RESID 26 (G): H 7.891 7.891 8.504 -0.613 RESID 27 (D): N 119.470 119.470 122.650 -3.180 RESID 27 (D): HA 4.545 4.545 4.484 0.061 RESID 27 (D): C 177.555 177.555 178.769 -1.214 RESID 27 (D): CA 56.657 56.657 57.094 -0.438 RESID 27 (D): CB 40.521 40.521 40.504 0.017 RESID 27 (D): H 7.492 7.492 7.890 -0.398 RESID 28 (I): N 119.005 119.005 120.499 -1.494 RESID 28 (I): HA 3.222 3.222 3.366 -0.144 RESID 28 (I): C 178.112 178.112 177.574 0.538 RESID 28 (I): CA 63.693 63.693 65.123 -1.430 RESID 28 (I): CB 36.967 36.967 37.432 -0.465 RESID 28 (I): H 7.290 7.290 7.571 -0.281 RESID 29 (I): N 118.036 118.036 119.226 -1.190 RESID 29 (I): HA 3.792 3.792 3.501 0.291 RESID 29 (I): C 178.396 178.396 177.895 0.501 RESID 29 (I): CA 61.114 61.114 63.513 -2.399 RESID 29 (I): CB 36.103 36.103 36.191 -0.088 RESID 29 (I): H 7.217 7.217 7.842 -0.625 RESID 30 (R): N 120.280 120.280 120.698 -0.418 RESID 30 (R): HA 4.165 4.165 4.015 0.150 RESID 30 (R): C 178.243 178.243 178.990 -0.747 RESID 30 (R): CA 58.528 58.528 59.537 -1.009 RESID 30 (R): CB 29.873 29.873 30.172 -0.299 RESID 30 (R): H 7.748 7.748 7.704 0.044 RESID 31 (L): N 119.077 119.077 118.195 0.882 RESID 31 (L): HA 4.211 4.211 4.337 -0.126 RESID 31 (L): C 178.573 178.573 178.714 -0.141 RESID 31 (L): CA 56.866 56.866 56.760 0.107 RESID 31 (L): CB 41.900 41.900 41.974 -0.074 RESID 31 (L): H 7.614 7.614 7.912 -0.298 RESID 32 (T): N 108.038 108.038 113.755 -5.717 RESID 32 (T): HA 4.346 4.346 4.148 0.198 RESID 32 (T): C 175.796 175.796 175.600 0.196 RESID 32 (T): CA 62.532 62.532 65.170 -2.638 RESID 32 (T): CB 70.251 70.251 69.372 0.879 RESID 32 (T): H 7.652 7.652 8.310 -0.658 RESID 33 (G): N 109.261 109.261 109.141 0.120 RESID 33 (G): C 174.020 174.020 173.655 0.365 RESID 33 (G): CA 45.617 45.617 44.615 1.002 RESID 33 (G): H 7.812 7.812 7.801 0.011 RESID 34 (E): N 120.265 120.265 120.506 -0.241 RESID 34 (E): HA 4.264 4.264 4.546 -0.282 RESID 34 (E): C 176.124 176.124 176.147 -0.023 RESID 34 (E): CA 56.198 56.198 55.117 1.081 RESID 34 (E): CB 30.221 30.221 31.213 -0.992 RESID 34 (E): H 7.857 7.857 8.096 -0.239 RESID 35 (Q): N 122.159 122.159 122.646 -0.487 RESID 35 (Q): HA 4.319 4.319 4.438 -0.119 RESID 35 (Q): C 174.957 174.957 174.960 -0.003 RESID 35 (Q): CA 55.489 55.489 54.829 0.660 RESID 35 (Q): CB 27.772 27.772 27.287 0.485 RESID 35 (Q): H 8.683 8.683 8.577 0.106 RESID 36 (L): N 124.703 124.703 122.299 2.404 RESID 36 (L): HA 4.764 4.764 4.452 0.312 RESID 36 (L): C 177.647 177.647 177.703 -0.056 RESID 36 (L): CA 53.868 53.868 54.180 -0.312 RESID 36 (L): CB 44.448 44.448 42.973 1.475 RESID 36 (L): H 7.790 7.790 7.627 0.163 RESID 37 (T): N 114.475 114.475 113.030 1.445 RESID 37 (T): HA 4.485 4.485 4.455 0.030 RESID 37 (T): C 175.339 175.339 175.304 0.035 RESID 37 (T): CA 60.591 60.591 60.592 -0.001 RESID 37 (T): CB 71.227 71.227 70.757 0.470 RESID 37 (T): H 9.146 9.146 8.363 0.783 RESID 38 (D): N 120.839 120.839 119.861 0.978 RESID 38 (D): HA 4.255 4.255 4.377 -0.122 RESID 38 (D): C 177.870 177.870 178.478 -0.608 RESID 38 (D): CA 57.889 57.889 57.443 0.446 RESID 38 (D): CB 39.895 39.895 40.388 -0.492 RESID 38 (D): H 8.857 8.857 8.827 0.030 RESID 39 (E): N 118.596 118.596 119.125 -0.529 RESID 39 (E): HA 4.120 4.120 4.163 -0.043 RESID 39 (E): C 179.052 179.052 178.441 0.611 RESID 39 (E): CA 59.662 59.662 58.790 0.872 RESID 39 (E): CB 28.823 28.823 29.846 -1.022 RESID 39 (E): H 8.389 8.389 7.776 0.613 RESID 40 (D): N 121.412 121.412 121.036 0.376 RESID 40 (D): HA 4.460 4.460 4.527 -0.067 RESID 40 (D): C 179.307 179.307 178.980 0.327 RESID 40 (D): CA 57.164 57.164 57.174 -0.010 RESID 40 (D): CB 41.229 41.229 40.649 0.580 RESID 40 (D): H 7.768 7.768 7.878 -0.110 RESID 41 (V): N 121.053 121.053 119.975 1.078 RESID 41 (V): HA 3.605 3.605 3.728 -0.123 RESID 41 (V): C 177.685 177.685 177.760 -0.075 RESID 41 (V): CA 67.286 67.286 66.925 0.361 RESID 41 (V): CB 31.498 31.498 31.858 -0.360 RESID 41 (V): H 8.215 8.215 8.633 -0.418 RESID 42 (D): N 120.507 120.507 119.728 0.779 RESID 42 (D): HA 4.213 4.213 4.472 -0.259 RESID 42 (D): C 179.444 179.444 178.707 0.737 RESID 42 (D): CA 57.744 57.744 57.517 0.227 RESID 42 (D): CB 40.082 40.082 40.253 -0.171 RESID 42 (D): H 8.527 8.527 7.800 0.727 RESID 43 (E): N 121.091 121.091 120.947 0.144 RESID 43 (E): HA 4.119 4.119 4.077 0.042 RESID 43 (E): C 178.328 178.328 178.870 -0.542 RESID 43 (E): CA 59.264 59.264 59.491 -0.227 RESID 43 (E): CB 29.277 29.277 29.782 -0.505 RESID 43 (E): H 7.758 7.758 8.056 -0.298 RESID 44 (I): N 120.248 120.248 119.160 1.088 RESID 44 (I): HA 3.957 3.957 4.137 -0.180 RESID 44 (I): C 179.412 179.412 178.289 1.123 RESID 44 (I): CA 64.747 64.747 62.146 2.601 RESID 44 (I): CB 38.919 38.919 36.805 2.114 RESID 44 (I): H 7.934 7.934 8.063 -0.129 RESID 45 (F): N 124.028 124.028 121.875 2.153 RESID 45 (F): HA 3.126 3.126 3.180 -0.054 RESID 45 (F): C 176.732 176.732 177.269 -0.537 RESID 45 (F): CA 62.039 62.039 61.880 0.159 RESID 45 (F): CB 38.562 38.562 38.571 -0.009 RESID 45 (F): H 9.019 9.019 8.745 0.274 RESID 46 (G): N 104.229 104.229 106.000 -1.771 RESID 46 (G): C 176.365 176.365 175.150 1.215 RESID 46 (G): CA 47.055 47.055 46.729 0.326 RESID 46 (G): H 8.219 8.219 8.248 -0.029 RESID 47 (D): N 119.686 119.686 120.174 -0.488 RESID 47 (D): HA 4.343 4.343 4.442 -0.099 RESID 47 (D): C 178.101 178.101 177.764 0.337 RESID 47 (D): CA 56.235 56.235 56.227 0.007 RESID 47 (D): CB 40.558 40.558 40.710 -0.152 RESID 47 (D): H 8.106 8.106 7.677 0.429 RESID 48 (S): N 113.923 113.923 112.567 1.356 RESID 48 (S): HA 4.281 4.281 4.239 0.042 RESID 48 (S): C 173.432 173.432 174.493 -1.061 RESID 48 (S): CA 59.878 59.878 60.539 -0.662 RESID 48 (S): CB 63.709 63.709 63.549 0.160 RESID 48 (S): H 7.567 7.567 7.756 -0.189 RESID 49 (D): N 121.595 121.595 122.256 -0.661 RESID 49 (D): HA 4.424 4.424 4.512 -0.088 RESID 49 (D): C 177.055 177.055 177.178 -0.123 RESID 49 (D): CA 51.836 51.836 53.126 -1.290 RESID 49 (D): CB 38.427 38.427 39.259 -0.832 RESID 49 (D): H 7.323 7.323 7.476 -0.153 RESID 50 (T): N 119.204 119.204 119.725 -0.521 RESID 50 (T): HA 3.863 3.863 4.021 -0.158 RESID 50 (T): C 176.041 176.041 175.467 0.574 RESID 50 (T): CA 65.351 65.351 65.334 0.017 RESID 50 (T): CB 68.597 68.597 68.990 -0.393 RESID 50 (T): H 7.841 7.841 8.043 -0.202 RESID 51 (D): N 117.233 117.233 118.728 -1.495 RESID 51 (D): HA 4.607 4.607 4.702 -0.095 RESID 51 (D): C 175.994 175.994 174.851 1.143 RESID 51 (D): CA 52.795 52.795 54.223 -1.428 RESID 51 (D): CB 39.098 39.098 40.752 -1.654 RESID 51 (D): H 7.972 7.972 8.187 -0.215 RESID 52 (K): N 113.938 113.938 116.114 -2.176 RESID 52 (K): HA 3.961 3.961 3.997 -0.036 RESID 52 (K): C 176.126 176.126 175.817 0.309 RESID 52 (K): CA 56.238 56.238 57.139 -0.901 RESID 52 (K): CB 28.711 28.711 29.583 -0.872 RESID 52 (K): H 7.729 7.729 7.679 0.050 RESID 53 (N): N 117.127 117.127 116.553 0.574 RESID 53 (N): HA 4.764 4.764 4.677 0.087 RESID 53 (N): C 177.056 177.056 175.984 1.072 RESID 53 (N): CA 51.626 51.626 52.822 -1.196 RESID 53 (N): CB 37.742 37.742 39.024 -1.282 RESID 53 (N): H 8.193 8.193 8.498 -0.305 RESID 54 (G): N 113.327 113.327 108.785 4.542 RESID 54 (G): C 172.983 172.983 173.035 -0.052 RESID 54 (G): CA 45.671 45.671 45.550 0.121 RESID 54 (G): H 10.782 10.782 8.831 1.951 RESID 55 (R): N 115.634 115.634 115.610 0.024 RESID 55 (R): HA 4.826 4.826 4.865 -0.039 RESID 55 (R): C 173.745 173.745 173.979 -0.234 RESID 55 (R): CA 54.044 54.044 54.928 -0.884 RESID 55 (R): CB 33.457 33.457 32.535 0.922 RESID 55 (R): H 7.501 7.501 8.201 -0.700 RESID 56 (I): N 127.446 127.446 123.162 4.284 RESID 56 (I): HA 5.127 5.127 4.350 0.777 RESID 56 (I): C 175.886 175.886 174.775 1.111 RESID 56 (I): CA 58.892 58.892 60.319 -1.427 RESID 56 (I): CB 36.907 36.907 39.558 -2.651 RESID 56 (I): H 9.592 9.592 8.852 0.740 RESID 57 (D): N 129.499 129.499 128.535 0.964 RESID 57 (D): HA 5.185 5.185 4.997 0.188 RESID 57 (D): C 175.630 175.630 176.803 -1.173 RESID 57 (D): CA 52.329 52.329 52.902 -0.573 RESID 57 (D): CB 42.175 42.175 41.559 0.615 RESID 57 (D): H 9.267 9.267 8.395 0.872 RESID 58 (F): N 118.391 118.391 119.083 -0.692 RESID 58 (F): HA 3.761 3.761 3.816 -0.055 RESID 58 (F): C 176.306 176.306 176.535 -0.229 RESID 58 (F): CA 61.806 61.806 62.084 -0.278 RESID 58 (F): CB 38.539 38.539 39.054 -0.515 RESID 58 (F): H 8.799 8.799 9.039 -0.240 RESID 59 (D): N 118.077 118.077 118.218 -0.141 RESID 59 (D): HA 4.167 4.167 4.320 -0.153 RESID 59 (D): C 179.808 179.808 179.261 0.547 RESID 59 (D): CA 57.781 57.781 57.740 0.041 RESID 59 (D): CB 41.399 41.399 39.983 1.416 RESID 59 (D): H 7.930 7.930 8.561 -0.631 RESID 60 (E): N 117.047 117.047 119.209 -2.162 RESID 60 (E): HA 3.967 3.967 4.119 -0.152 RESID 60 (E): C 180.287 180.287 178.654 1.633 RESID 60 (E): CA 58.326 58.326 58.013 0.313 RESID 60 (E): CB 29.925 29.925 29.282 0.643 RESID 60 (E): H 7.331 7.331 8.911 -1.580 RESID 61 (F): N 124.075 124.075 122.602 1.473 RESID 61 (F): HA 4.155 4.155 4.195 -0.040 RESID 61 (F): C 176.012 176.012 177.198 -1.186 RESID 61 (F): CA 61.100 61.100 61.687 -0.587 RESID 61 (F): CB 39.493 39.493 39.188 0.305 RESID 61 (F): H 9.079 9.079 8.461 0.618 RESID 62 (L): N 119.964 119.964 119.033 0.931 RESID 62 (L): HA 3.501 3.501 3.684 -0.183 RESID 62 (L): C 179.855 179.855 178.676 1.179 RESID 62 (L): CA 58.109 58.109 57.917 0.192 RESID 62 (L): CB 40.495 40.495 40.907 -0.412 RESID 62 (L): H 8.416 8.416 8.209 0.207 RESID 63 (K): N 121.221 121.221 118.113 3.108 RESID 63 (K): HA 4.060 4.060 3.974 0.086 RESID 63 (K): C 178.875 178.875 178.953 -0.078 RESID 63 (K): CA 58.288 58.288 59.036 -0.749 RESID 63 (K): CB 31.683 31.683 32.359 -0.676 RESID 63 (K): H 8.804 8.804 7.216 1.588 RESID 64 (M): N 119.896 119.896 119.640 0.256 RESID 64 (M): HA 4.108 4.108 4.156 -0.048 RESID 64 (M): C 178.427 178.427 178.016 0.411 RESID 64 (M): CA 58.374 58.374 57.731 0.643 RESID 64 (M): CB 32.200 32.200 32.521 -0.321 RESID 64 (M): H 7.895 7.895 7.951 -0.056 RESID 65 (M): N 116.299 116.299 117.218 -0.919 RESID 65 (M): HA 4.337 4.337 3.995 0.342 RESID 65 (M): C 178.184 178.184 177.905 0.279 RESID 65 (M): CA 55.118 55.118 56.254 -1.136 RESID 65 (M): CB 30.790 30.790 30.303 0.487 RESID 65 (M): H 7.859 7.859 8.318 -0.459 RESID 66 (E): N 119.624 119.624 120.748 -1.124 RESID 66 (E): HA 4.091 4.091 3.939 0.152 RESID 66 (E): C 177.017 177.017 178.366 -1.349 RESID 66 (E): CA 58.092 58.092 59.179 -1.087 RESID 66 (E): CB 29.619 29.619 29.410 0.209 RESID 66 (E): H 7.568 7.568 7.786 -0.218 RESID 67 (N): N 116.153 116.153 115.929 0.224 RESID 67 (N): HA 4.776 4.776 4.594 0.182 RESID 67 (N): C 175.231 175.231 176.925 -1.694 RESID 67 (N): CA 53.440 53.440 54.615 -1.175 RESID 67 (N): CB 39.284 39.284 38.905 0.379 RESID 67 (N): H 7.819 7.819 7.798 0.021 RESID 68 (V): N 119.217 119.217 119.905 -0.688 RESID 68 (V): HA 4.147 4.147 3.723 0.424 RESID 68 (V): C 175.101 175.101 176.699 -1.598 RESID 68 (V): CA 62.576 62.576 65.259 -2.683 RESID 68 (V): CB 32.250 32.250 32.029 0.221 RESID 68 (V): H 7.641 7.641 7.237 0.404 N HA C CA CB H RESID 3 (E): 1.589 0.008 -0.130 -0.212 -0.083 -0.311 RESID 4 (E): 1.255 -0.057 0.728 0.326 -0.262 0.381 RESID 5 (L): 1.019 0.080 0.300 0.289 -0.187 0.258 RESID 6 (S): 0.905 -0.367 -0.351 0.427 -0.751 -0.181 RESID 7 (E): -1.129 -0.038 -0.708 -0.266 -0.680 0.028 RESID 8 (C): -1.203 -0.047 -1.315 -1.639 -1.624 -0.206 RESID 9 (F): -1.185 -0.269 -1.182 0.163 0.336 -0.363 RESID 10 (R): -2.336 0.047 0.791 -0.147 -0.230 -0.098 RESID 11 (I): 0.660 -0.118 1.023 -0.225 -0.550 0.507 RESID 12 (F): 1.539 0.180 0.044 -0.305 -0.056 -0.216 RESID 13 (D): -0.081 -0.168 0.575 -0.388 -0.868 -0.025 RESID 14 (K): 3.178 -0.138 0.548 1.237 0.732 -0.327 RESID 15 (D): -4.420 0.035 0.563 -2.221 -1.512 -0.413 RESID 16 (G): 2.413 ----- 0.051 1.638 ----- -0.183 RESID 17 (N): -0.192 0.008 -0.125 -0.581 -1.209 -0.204 RESID 18 (G): 4.325 ----- -0.916 -0.401 ----- 1.820 RESID 19 (F): 0.966 0.098 0.613 -0.421 2.433 0.501 RESID 20 (I): 3.942 0.172 -0.487 -0.472 0.264 0.752 RESID 21 (D): 1.599 -0.243 -1.767 -0.179 -0.400 0.097 RESID 22 (R): -1.943 0.080 0.647 -2.443 -1.320 -0.081 RESID 23 (E): 2.583 0.090 1.573 -0.294 -0.274 -0.161 RESID 24 (E): 2.981 0.051 0.192 -0.765 0.892 0.085 RESID 25 (F): -2.226 -0.258 -0.306 0.009 1.269 0.332 RESID 26 (G): -4.162 ----- -0.379 -0.339 ----- -0.613 RESID 27 (D): -3.180 0.061 -1.214 -0.438 0.017 -0.398 RESID 28 (I): -1.494 -0.144 0.538 -1.430 -0.465 -0.281 RESID 29 (I): -1.190 0.291 0.501 -2.399 -0.088 -0.625 RESID 30 (R): -0.418 0.150 -0.747 -1.009 -0.299 0.044 RESID 31 (L): 0.882 -0.126 -0.141 0.107 -0.074 -0.298 RESID 32 (T): -5.717 0.198 0.196 -2.638 0.879 -0.658 RESID 33 (G): 0.120 ----- 0.365 1.002 ----- 0.011 RESID 34 (E): -0.241 -0.282 -0.023 1.081 -0.992 -0.239 RESID 35 (Q): -0.487 -0.119 -0.003 0.660 0.485 0.106 RESID 36 (L): 2.404 0.312 -0.056 -0.312 1.475 0.163 RESID 37 (T): 1.445 0.030 0.035 -0.001 0.470 0.783 RESID 38 (D): 0.978 -0.122 -0.608 0.446 -0.492 0.030 RESID 39 (E): -0.529 -0.043 0.611 0.872 -1.022 0.613 RESID 40 (D): 0.376 -0.067 0.327 -0.010 0.580 -0.110 RESID 41 (V): 1.078 -0.123 -0.075 0.361 -0.360 -0.418 RESID 42 (D): 0.779 -0.259 0.737 0.227 -0.171 0.727 RESID 43 (E): 0.144 0.042 -0.542 -0.227 -0.505 -0.298 RESID 44 (I): 1.088 -0.180 1.123 2.601 2.114 -0.129 RESID 45 (F): 2.153 -0.054 -0.537 0.159 -0.009 0.274 RESID 46 (G): -1.771 ----- 1.215 0.326 ----- -0.029 RESID 47 (D): -0.488 -0.099 0.337 0.007 -0.152 0.429 RESID 48 (S): 1.356 0.042 -1.061 -0.662 0.160 -0.189 RESID 49 (D): -0.661 -0.088 -0.123 -1.290 -0.832 -0.153 RESID 50 (T): -0.521 -0.158 0.574 0.017 -0.393 -0.202 RESID 51 (D): -1.495 -0.095 1.143 -1.428 -1.654 -0.215 RESID 52 (K): -2.176 -0.036 0.309 -0.901 -0.872 0.050 RESID 53 (N): 0.574 0.087 1.072 -1.196 -1.282 -0.305 RESID 54 (G): 4.542 ----- -0.052 0.121 ----- 1.951 RESID 55 (R): 0.024 -0.039 -0.234 -0.884 0.922 -0.700 RESID 56 (I): 4.284 0.777 1.111 -1.427 -2.651 0.740 RESID 57 (D): 0.964 0.188 -1.173 -0.573 0.615 0.872 RESID 58 (F): -0.692 -0.055 -0.229 -0.278 -0.515 -0.240 RESID 59 (D): -0.141 -0.153 0.547 0.041 1.416 -0.631 RESID 60 (E): -2.162 -0.152 1.633 0.313 0.643 -1.580 RESID 61 (F): 1.473 -0.040 -1.186 -0.587 0.305 0.618 RESID 62 (L): 0.931 -0.183 1.179 0.192 -0.412 0.207 RESID 63 (K): 3.108 0.086 -0.078 -0.749 -0.676 1.588 RESID 64 (M): 0.256 -0.048 0.411 0.643 -0.321 -0.056 RESID 65 (M): -0.919 0.342 0.279 -1.136 0.487 -0.459 RESID 66 (E): -1.124 0.152 -1.349 -1.087 0.209 -0.218 RESID 67 (N): 0.224 0.182 -1.694 -1.175 0.379 0.021 RESID 68 (V): -0.688 0.424 -1.598 -2.683 0.221 0.404 DATA CS_STAT_INFO N RMS: 2.014 ppm Count: 67 Average Difference: -0.190 +/- 2.020 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 73 Average Difference: -0.044 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.796 ppm Count: 67 Average Difference: -0.026 +/- 0.801 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 67 Average Difference: 0.327 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 0.899 ppm Count: 61 Average Difference: 0.120 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.564 ppm Count: 67 Average Difference: -0.040 +/- 0.567 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.438 -0.134 RESID 2 (E): HA 4.059 4.059 4.115 -0.056 RESID 2 (E): C 178.560 178.560 178.216 0.344 RESID 2 (E): CA 59.898 59.898 59.024 0.874 RESID 2 (E): CB 29.215 29.215 29.547 -0.332 RESID 2 (E): H 8.881 8.881 8.718 0.163 RESID 3 (E): N 120.033 120.033 119.378 0.655 RESID 3 (E): HA 4.155 4.155 4.100 0.055 RESID 3 (E): C 179.048 179.048 178.926 0.122 RESID 3 (E): CA 59.270 59.270 59.521 -0.251 RESID 3 (E): CB 29.343 29.343 29.365 -0.022 RESID 3 (E): H 8.528 8.528 8.842 -0.314 RESID 4 (E): N 120.958 120.958 119.098 1.860 RESID 4 (E): HA 4.176 4.176 4.207 -0.031 RESID 4 (E): C 179.840 179.840 179.203 0.637 RESID 4 (E): CA 58.953 58.953 58.675 0.278 RESID 4 (E): CB 29.586 29.586 29.822 -0.235 RESID 4 (E): H 8.101 8.101 7.696 0.405 RESID 5 (L): N 120.900 120.900 120.172 0.728 RESID 5 (L): HA 4.395 4.395 4.324 0.071 RESID 5 (L): C 179.432 179.432 178.923 0.509 RESID 5 (L): CA 57.940 57.940 57.423 0.517 RESID 5 (L): CB 41.647 41.647 41.694 -0.047 RESID 5 (L): H 8.570 8.570 8.287 0.283 RESID 6 (S): N 116.354 116.354 115.969 0.385 RESID 6 (S): HA 4.261 4.261 4.355 -0.094 RESID 6 (S): C 176.745 176.745 176.850 -0.105 RESID 6 (S): CA 61.992 61.992 62.040 -0.048 RESID 6 (S): CB 62.341 62.341 63.021 -0.680 RESID 6 (S): H 8.604 8.604 8.489 0.115 RESID 7 (E): N 122.072 122.072 121.842 0.230 RESID 7 (E): HA 4.190 4.190 4.152 0.038 RESID 7 (E): C 178.189 178.189 179.093 -0.904 RESID 7 (E): CA 58.831 58.831 59.269 -0.438 RESID 7 (E): CB 28.965 28.965 29.607 -0.642 RESID 7 (E): H 7.720 7.720 7.656 0.064 RESID 8 (C): N 117.904 117.904 118.591 -0.687 RESID 8 (C): HA 4.053 4.053 4.137 -0.084 RESID 8 (C): C 175.681 175.681 176.991 -1.310 RESID 8 (C): CA 62.437 62.437 63.968 -1.531 RESID 8 (C): CB 26.416 26.416 26.932 -0.516 RESID 8 (C): H 8.019 8.019 8.109 -0.090 RESID 9 (F): N 119.590 119.590 121.343 -1.753 RESID 9 (F): HA 3.351 3.351 3.346 0.005 RESID 9 (F): C 175.681 175.681 176.985 -1.304 RESID 9 (F): CA 62.181 62.181 62.057 0.124 RESID 9 (F): CB 39.277 39.277 38.604 0.673 RESID 9 (F): H 8.427 8.427 8.579 -0.152 RESID 10 (R): N 114.910 114.910 117.545 -2.635 RESID 10 (R): HA 3.953 3.953 3.862 0.091 RESID 10 (R): C 178.486 178.486 178.231 0.255 RESID 10 (R): CA 58.967 58.967 59.169 -0.202 RESID 10 (R): CB 29.948 29.948 30.194 -0.246 RESID 10 (R): H 7.558 7.558 7.479 0.079 RESID 11 (I): N 118.349 118.349 118.573 -0.224 RESID 11 (I): HA 3.582 3.582 3.649 -0.067 RESID 11 (I): C 178.112 178.112 177.342 0.770 RESID 11 (I): CA 63.622 63.622 64.362 -0.740 RESID 11 (I): CB 37.340 37.340 37.966 -0.626 RESID 11 (I): H 7.592 7.592 7.538 0.054 RESID 12 (F): N 116.960 116.960 115.492 1.468 RESID 12 (F): HA 4.477 4.477 4.374 0.103 RESID 12 (F): C 176.714 176.714 176.534 0.180 RESID 12 (F): CA 58.669 58.669 59.434 -0.765 RESID 12 (F): CB 39.165 39.165 39.435 -0.270 RESID 12 (F): H 7.554 7.554 8.002 -0.448 RESID 13 (D): N 119.667 119.667 119.363 0.304 RESID 13 (D): HA 4.474 4.474 4.586 -0.112 RESID 13 (D): C 176.772 176.772 176.210 0.562 RESID 13 (D): CA 52.106 52.106 52.620 -0.514 RESID 13 (D): CB 37.794 37.794 38.829 -1.035 RESID 13 (D): H 7.725 7.725 7.900 -0.175 RESID 14 (K): N 125.111 125.111 122.173 2.938 RESID 14 (K): HA 3.933 3.933 3.996 -0.063 RESID 14 (K): C 178.180 178.180 177.968 0.212 RESID 14 (K): CA 59.277 59.277 58.563 0.714 RESID 14 (K): CB 32.988 32.988 32.497 0.491 RESID 14 (K): H 7.577 7.577 7.867 -0.290 RESID 15 (D): N 114.010 114.010 116.987 -2.977 RESID 15 (D): HA 4.588 4.588 4.511 0.077 RESID 15 (D): C 177.680 177.680 177.229 0.451 RESID 15 (D): CA 52.565 52.565 54.880 -2.315 RESID 15 (D): CB 39.322 39.322 41.058 -1.736 RESID 15 (D): H 8.032 8.032 8.111 -0.079 RESID 16 (G): N 109.187 109.187 106.454 2.733 RESID 16 (G): C 175.043 175.043 175.155 -0.112 RESID 16 (G): CA 47.001 47.001 45.168 1.833 RESID 16 (G): H 7.713 7.713 8.301 -0.588 RESID 17 (N): N 118.569 118.569 119.159 -0.590 RESID 17 (N): HA 4.600 4.600 4.729 -0.129 RESID 17 (N): C 176.026 176.026 176.787 -0.761 RESID 17 (N): CA 52.265 52.265 53.699 -1.434 RESID 17 (N): CB 37.340 37.340 39.175 -1.835 RESID 17 (N): H 8.118 8.118 8.493 -0.375 RESID 18 (G): N 112.477 112.477 106.986 5.491 RESID 18 (G): C 172.479 172.479 172.868 -0.389 RESID 18 (G): CA 45.110 45.110 45.465 -0.354 RESID 18 (G): H 10.596 10.596 8.929 1.667 RESID 19 (F): N 113.792 113.792 118.165 -4.373 RESID 19 (F): HA 5.291 5.291 5.483 -0.192 RESID 19 (F): C 173.646 173.646 175.118 -1.472 RESID 19 (F): CA 55.516 55.516 56.316 -0.800 RESID 19 (F): CB 43.196 43.196 42.831 0.365 RESID 19 (F): H 7.500 7.500 7.431 0.069 RESID 20 (I): N 126.629 126.629 124.456 2.173 RESID 20 (I): HA 5.051 5.051 4.537 0.514 RESID 20 (I): C 175.764 175.764 175.078 0.686 RESID 20 (I): CA 58.933 58.933 59.307 -0.374 RESID 20 (I): CB 37.846 37.846 37.578 0.268 RESID 20 (I): H 9.988 9.988 9.252 0.736 RESID 21 (D): N 129.797 129.797 127.528 2.269 RESID 21 (D): HA 5.124 5.124 5.285 -0.161 RESID 21 (D): C 175.686 175.686 177.685 -1.999 RESID 21 (D): CA 52.214 52.214 52.673 -0.459 RESID 21 (D): CB 41.907 41.907 42.086 -0.179 RESID 21 (D): H 9.322 9.322 8.674 0.648 RESID 22 (R): N 118.041 118.041 119.619 -1.578 RESID 22 (R): HA 3.359 3.359 3.680 -0.321 RESID 22 (R): C 178.803 178.803 178.488 0.315 RESID 22 (R): CA 58.193 58.193 60.691 -2.498 RESID 22 (R): CB 28.264 28.264 29.837 -1.573 RESID 22 (R): H 8.564 8.564 8.788 -0.224 RESID 23 (E): N 122.771 122.771 118.728 4.043 RESID 23 (E): HA 4.108 4.108 4.049 0.059 RESID 23 (E): C 180.100 180.100 178.700 1.400 RESID 23 (E): CA 59.392 59.392 59.747 -0.355 RESID 23 (E): CB 28.950 28.950 29.107 -0.157 RESID 23 (E): H 8.309 8.309 8.437 -0.128 RESID 24 (E): N 122.272 122.272 119.099 3.173 RESID 24 (E): HA 4.179 4.179 4.234 -0.055 RESID 24 (E): C 179.466 179.466 178.877 0.589 RESID 24 (E): CA 58.237 58.237 58.299 -0.062 RESID 24 (E): CB 30.455 30.455 29.475 0.980 RESID 24 (E): H 9.062 9.062 8.958 0.104 RESID 25 (F): N 118.985 118.985 121.458 -2.473 RESID 25 (F): HA 4.050 4.050 4.250 -0.200 RESID 25 (F): C 176.876 176.876 177.171 -0.295 RESID 25 (F): CA 60.766 60.766 61.047 -0.281 RESID 25 (F): CB 40.514 40.514 38.897 1.617 RESID 25 (F): H 8.931 8.931 8.782 0.149 RESID 26 (G): N 103.509 103.509 106.408 -2.899 RESID 26 (G): C 175.475 175.475 175.724 -0.249 RESID 26 (G): CA 47.163 47.163 47.214 -0.051 RESID 26 (G): H 7.891 7.891 8.411 -0.520 RESID 27 (D): N 119.470 119.470 122.765 -3.295 RESID 27 (D): HA 4.545 4.545 4.436 0.109 RESID 27 (D): C 177.555 177.555 178.676 -1.121 RESID 27 (D): CA 56.657 56.657 56.955 -0.297 RESID 27 (D): CB 40.521 40.521 40.505 0.015 RESID 27 (D): H 7.492 7.492 7.480 0.012 RESID 28 (I): N 119.005 119.005 120.580 -1.575 RESID 28 (I): HA 3.222 3.222 3.448 -0.226 RESID 28 (I): C 178.112 178.112 177.759 0.353 RESID 28 (I): CA 63.693 63.693 65.093 -1.400 RESID 28 (I): CB 36.967 36.967 37.531 -0.564 RESID 28 (I): H 7.290 7.290 8.017 -0.727 RESID 29 (I): N 118.036 118.036 120.567 -2.531 RESID 29 (I): HA 3.792 3.792 3.481 0.311 RESID 29 (I): C 178.396 178.396 178.363 0.033 RESID 29 (I): CA 61.114 61.114 65.431 -4.317 RESID 29 (I): CB 36.103 36.103 37.399 -1.296 RESID 29 (I): H 7.217 7.217 7.481 -0.264 RESID 30 (R): N 120.280 120.280 118.547 1.733 RESID 30 (R): HA 4.165 4.165 4.053 0.112 RESID 30 (R): C 178.243 178.243 179.245 -1.002 RESID 30 (R): CA 58.528 58.528 59.075 -0.547 RESID 30 (R): CB 29.873 29.873 30.241 -0.369 RESID 30 (R): H 7.748 7.748 7.347 0.401 RESID 31 (L): N 119.077 119.077 119.599 -0.522 RESID 31 (L): HA 4.211 4.211 4.208 0.003 RESID 31 (L): C 178.573 178.573 178.746 -0.173 RESID 31 (L): CA 56.866 56.866 57.371 -0.505 RESID 31 (L): CB 41.900 41.900 42.321 -0.421 RESID 31 (L): H 7.614 7.614 8.085 -0.471 RESID 32 (T): N 108.038 108.038 108.365 -0.327 RESID 32 (T): HA 4.346 4.346 4.368 -0.022 RESID 32 (T): C 175.796 175.796 176.082 -0.286 RESID 32 (T): CA 62.532 62.532 62.420 0.112 RESID 32 (T): CB 70.251 70.251 69.846 0.405 RESID 32 (T): H 7.652 7.652 7.940 -0.288 RESID 33 (G): N 109.261 109.261 111.225 -1.964 RESID 33 (G): C 174.020 174.020 174.581 -0.561 RESID 33 (G): CA 45.617 45.617 45.524 0.093 RESID 33 (G): H 7.812 7.812 7.871 -0.059 RESID 34 (E): N 120.265 120.265 119.994 0.271 RESID 34 (E): HA 4.264 4.264 4.487 -0.223 RESID 34 (E): C 176.124 176.124 176.316 -0.192 RESID 34 (E): CA 56.198 56.198 55.067 1.131 RESID 34 (E): CB 30.221 30.221 30.773 -0.552 RESID 34 (E): H 7.857 7.857 8.083 -0.226 RESID 35 (Q): N 122.159 122.159 121.612 0.547 RESID 35 (Q): HA 4.319 4.319 4.528 -0.209 RESID 35 (Q): C 174.957 174.957 175.195 -0.238 RESID 35 (Q): CA 55.489 55.489 55.026 0.463 RESID 35 (Q): CB 27.772 27.772 28.333 -0.561 RESID 35 (Q): H 8.683 8.683 8.484 0.199 RESID 36 (L): N 124.703 124.703 125.567 -0.864 RESID 36 (L): HA 4.764 4.764 4.789 -0.025 RESID 36 (L): C 177.647 177.647 177.246 0.401 RESID 36 (L): CA 53.868 53.868 53.601 0.267 RESID 36 (L): CB 44.448 44.448 44.586 -0.138 RESID 36 (L): H 7.790 7.790 8.292 -0.502 RESID 37 (T): N 114.475 114.475 113.311 1.164 RESID 37 (T): HA 4.485 4.485 4.507 -0.022 RESID 37 (T): C 175.339 175.339 175.151 0.188 RESID 37 (T): CA 60.591 60.591 60.522 0.069 RESID 37 (T): CB 71.227 71.227 70.955 0.272 RESID 37 (T): H 9.146 9.146 8.978 0.168 RESID 38 (D): N 120.839 120.839 119.449 1.390 RESID 38 (D): HA 4.255 4.255 4.411 -0.156 RESID 38 (D): C 177.870 177.870 178.251 -0.381 RESID 38 (D): CA 57.889 57.889 57.121 0.768 RESID 38 (D): CB 39.895 39.895 40.428 -0.534 RESID 38 (D): H 8.857 8.857 8.806 0.051 RESID 39 (E): N 118.596 118.596 119.200 -0.604 RESID 39 (E): HA 4.120 4.120 4.165 -0.045 RESID 39 (E): C 179.052 179.052 178.264 0.788 RESID 39 (E): CA 59.662 59.662 58.657 1.005 RESID 39 (E): CB 28.823 28.823 29.896 -1.073 RESID 39 (E): H 8.389 8.389 7.691 0.698 RESID 40 (D): N 121.412 121.412 120.607 0.805 RESID 40 (D): HA 4.460 4.460 4.450 0.010 RESID 40 (D): C 179.307 179.307 178.945 0.362 RESID 40 (D): CA 57.164 57.164 57.477 -0.313 RESID 40 (D): CB 41.229 41.229 40.754 0.475 RESID 40 (D): H 7.768 7.768 7.946 -0.178 RESID 41 (V): N 121.053 121.053 114.909 6.144 RESID 41 (V): HA 3.605 3.605 4.074 -0.469 RESID 41 (V): C 177.685 177.685 177.736 -0.051 RESID 41 (V): CA 67.286 67.286 66.107 1.179 RESID 41 (V): CB 31.498 31.498 31.763 -0.265 RESID 41 (V): H 8.215 8.215 7.951 0.264 RESID 42 (D): N 120.507 120.507 121.678 -1.171 RESID 42 (D): HA 4.213 4.213 4.588 -0.375 RESID 42 (D): C 179.444 179.444 178.839 0.605 RESID 42 (D): CA 57.744 57.744 57.378 0.366 RESID 42 (D): CB 40.082 40.082 40.476 -0.394 RESID 42 (D): H 8.527 8.527 7.830 0.697 RESID 43 (E): N 121.091 121.091 121.023 0.068 RESID 43 (E): HA 4.119 4.119 4.102 0.017 RESID 43 (E): C 178.328 178.328 179.140 -0.812 RESID 43 (E): CA 59.264 59.264 59.536 -0.272 RESID 43 (E): CB 29.277 29.277 29.866 -0.589 RESID 43 (E): H 7.758 7.758 8.001 -0.243 RESID 44 (I): N 120.248 120.248 120.261 -0.013 RESID 44 (I): HA 3.957 3.957 3.739 0.218 RESID 44 (I): C 179.412 179.412 177.653 1.759 RESID 44 (I): CA 64.747 64.747 65.431 -0.684 RESID 44 (I): CB 38.919 38.919 38.247 0.672 RESID 44 (I): H 7.934 7.934 8.231 -0.297 RESID 45 (F): N 124.028 124.028 119.739 4.289 RESID 45 (F): HA 3.126 3.126 3.667 -0.541 RESID 45 (F): C 176.732 176.732 177.383 -0.651 RESID 45 (F): CA 62.039 62.039 61.685 0.354 RESID 45 (F): CB 38.562 38.562 38.602 -0.041 RESID 45 (F): H 9.019 9.019 7.976 1.043 RESID 46 (G): N 104.229 104.229 107.000 -2.771 RESID 46 (G): C 176.365 176.365 175.282 1.083 RESID 46 (G): CA 47.055 47.055 46.938 0.117 RESID 46 (G): H 8.219 8.219 8.066 0.153 RESID 47 (D): N 119.686 119.686 121.148 -1.462 RESID 47 (D): HA 4.343 4.343 4.435 -0.092 RESID 47 (D): C 178.101 178.101 178.991 -0.890 RESID 47 (D): CA 56.235 56.235 56.363 -0.128 RESID 47 (D): CB 40.558 40.558 40.700 -0.142 RESID 47 (D): H 8.106 8.106 8.064 0.042 RESID 48 (S): N 113.923 113.923 115.161 -1.238 RESID 48 (S): HA 4.281 4.281 4.138 0.143 RESID 48 (S): C 173.432 173.432 174.728 -1.296 RESID 48 (S): CA 59.878 59.878 61.336 -1.458 RESID 48 (S): CB 63.709 63.709 63.236 0.472 RESID 48 (S): H 7.567 7.567 7.975 -0.408 RESID 49 (D): N 121.595 121.595 120.839 0.756 RESID 49 (D): HA 4.424 4.424 4.475 -0.051 RESID 49 (D): C 177.055 177.055 176.663 0.392 RESID 49 (D): CA 51.836 51.836 53.298 -1.462 RESID 49 (D): CB 38.427 38.427 39.556 -1.129 RESID 49 (D): H 7.323 7.323 7.534 -0.211 RESID 50 (T): N 119.204 119.204 115.529 3.675 RESID 50 (T): HA 3.863 3.863 4.248 -0.385 RESID 50 (T): C 176.041 176.041 175.911 0.130 RESID 50 (T): CA 65.351 65.351 63.749 1.602 RESID 50 (T): CB 68.597 68.597 69.267 -0.670 RESID 50 (T): H 7.841 7.841 8.293 -0.452 RESID 51 (D): N 117.233 117.233 121.202 -3.969 RESID 51 (D): HA 4.607 4.607 4.673 -0.066 RESID 51 (D): C 175.994 175.994 175.365 0.629 RESID 51 (D): CA 52.795 52.795 54.771 -1.976 RESID 51 (D): CB 39.098 39.098 40.814 -1.716 RESID 51 (D): H 7.972 7.972 8.317 -0.345 RESID 52 (K): N 113.938 113.938 115.812 -1.874 RESID 52 (K): HA 3.961 3.961 4.112 -0.151 RESID 52 (K): C 176.126 176.126 175.569 0.557 RESID 52 (K): CA 56.238 56.238 57.183 -0.945 RESID 52 (K): CB 28.711 28.711 29.926 -1.215 RESID 52 (K): H 7.729 7.729 8.075 -0.346 RESID 53 (N): N 117.127 117.127 116.941 0.186 RESID 53 (N): HA 4.764 4.764 4.820 -0.056 RESID 53 (N): C 177.056 177.056 176.236 0.820 RESID 53 (N): CA 51.626 51.626 52.198 -0.572 RESID 53 (N): CB 37.742 37.742 39.049 -1.307 RESID 53 (N): H 8.193 8.193 8.460 -0.267 RESID 54 (G): N 113.327 113.327 109.950 3.377 RESID 54 (G): C 172.983 172.983 173.466 -0.483 RESID 54 (G): CA 45.671 45.671 45.699 -0.028 RESID 54 (G): H 10.782 10.782 9.153 1.629 RESID 55 (R): N 115.634 115.634 118.902 -3.268 RESID 55 (R): HA 4.826 4.826 4.876 -0.050 RESID 55 (R): C 173.745 173.745 175.176 -1.431 RESID 55 (R): CA 54.044 54.044 53.849 0.195 RESID 55 (R): CB 33.457 33.457 32.327 1.130 RESID 55 (R): H 7.501 7.501 8.367 -0.866 RESID 56 (I): N 127.446 127.446 126.760 0.686 RESID 56 (I): HA 5.127 5.127 4.660 0.467 RESID 56 (I): C 175.886 175.886 176.165 -0.279 RESID 56 (I): CA 58.892 58.892 61.427 -2.535 RESID 56 (I): CB 36.907 36.907 38.148 -1.241 RESID 56 (I): H 9.592 9.592 9.030 0.562 RESID 57 (D): N 129.499 129.499 128.623 0.876 RESID 57 (D): HA 5.185 5.185 4.896 0.289 RESID 57 (D): C 175.630 175.630 177.049 -1.419 RESID 57 (D): CA 52.329 52.329 52.328 0.001 RESID 57 (D): CB 42.175 42.175 41.806 0.369 RESID 57 (D): H 9.267 9.267 9.262 0.005 RESID 58 (F): N 118.391 118.391 119.011 -0.620 RESID 58 (F): HA 3.761 3.761 3.633 0.128 RESID 58 (F): C 176.306 176.306 176.473 -0.167 RESID 58 (F): CA 61.806 61.806 62.089 -0.283 RESID 58 (F): CB 38.539 38.539 38.961 -0.421 RESID 58 (F): H 8.799 8.799 8.836 -0.037 RESID 59 (D): N 118.077 118.077 118.125 -0.048 RESID 59 (D): HA 4.167 4.167 4.248 -0.081 RESID 59 (D): C 179.808 179.808 179.183 0.625 RESID 59 (D): CA 57.781 57.781 57.619 0.162 RESID 59 (D): CB 41.399 41.399 40.014 1.385 RESID 59 (D): H 7.930 7.930 8.555 -0.625 RESID 60 (E): N 117.047 117.047 120.306 -3.259 RESID 60 (E): HA 3.967 3.967 4.032 -0.065 RESID 60 (E): C 180.287 180.287 178.778 1.509 RESID 60 (E): CA 58.326 58.326 58.924 -0.598 RESID 60 (E): CB 29.925 29.925 29.694 0.231 RESID 60 (E): H 7.331 7.331 9.041 -1.710 RESID 61 (F): N 124.075 124.075 121.728 2.347 RESID 61 (F): HA 4.155 4.155 4.162 -0.007 RESID 61 (F): C 176.012 176.012 176.574 -0.562 RESID 61 (F): CA 61.100 61.100 61.752 -0.652 RESID 61 (F): CB 39.493 39.493 39.245 0.248 RESID 61 (F): H 9.079 9.079 8.530 0.549 RESID 62 (L): N 119.964 119.964 118.430 1.534 RESID 62 (L): HA 3.501 3.501 3.704 -0.203 RESID 62 (L): C 179.855 179.855 178.787 1.068 RESID 62 (L): CA 58.109 58.109 57.822 0.287 RESID 62 (L): CB 40.495 40.495 41.133 -0.638 RESID 62 (L): H 8.416 8.416 7.811 0.605 RESID 63 (K): N 121.221 121.221 119.281 1.940 RESID 63 (K): HA 4.060 4.060 3.989 0.071 RESID 63 (K): C 178.875 178.875 178.694 0.181 RESID 63 (K): CA 58.288 58.288 58.893 -0.605 RESID 63 (K): CB 31.683 31.683 32.564 -0.881 RESID 63 (K): H 8.804 8.804 7.277 1.527 RESID 64 (M): N 119.896 119.896 120.833 -0.937 RESID 64 (M): HA 4.108 4.108 4.104 0.004 RESID 64 (M): C 178.427 178.427 178.933 -0.506 RESID 64 (M): CA 58.374 58.374 58.180 0.194 RESID 64 (M): CB 32.200 32.200 32.041 0.159 RESID 64 (M): H 7.895 7.895 8.000 -0.105 RESID 65 (M): N 116.299 116.299 115.511 0.788 RESID 65 (M): HA 4.337 4.337 4.051 0.286 RESID 65 (M): C 178.184 178.184 178.080 0.104 RESID 65 (M): CA 55.118 55.118 56.998 -1.880 RESID 65 (M): CB 30.790 30.790 30.837 -0.047 RESID 65 (M): H 7.859 7.859 7.920 -0.061 RESID 66 (E): N 119.624 119.624 118.938 0.686 RESID 66 (E): HA 4.091 4.091 4.079 0.012 RESID 66 (E): C 177.017 177.017 177.975 -0.958 RESID 66 (E): CA 58.092 58.092 58.736 -0.644 RESID 66 (E): CB 29.619 29.619 29.781 -0.162 RESID 66 (E): H 7.568 7.568 7.511 0.057 RESID 67 (N): N 116.153 116.153 116.303 -0.150 RESID 67 (N): HA 4.776 4.776 4.768 0.008 RESID 67 (N): C 175.231 175.231 176.171 -0.940 RESID 67 (N): CA 53.440 53.440 53.658 -0.218 RESID 67 (N): CB 39.284 39.284 39.435 -0.151 RESID 67 (N): H 7.819 7.819 7.818 0.001 RESID 68 (V): N 119.217 119.217 120.094 -0.877 RESID 68 (V): HA 4.147 4.147 3.874 0.273 RESID 68 (V): C 175.101 175.101 175.217 -0.116 RESID 68 (V): CA 62.576 62.576 64.081 -1.505 RESID 68 (V): CB 32.250 32.250 32.063 0.187 RESID 68 (V): H 7.641 7.641 7.386 0.255 N HA C CA CB H RESID 3 (E): 0.655 0.055 0.122 -0.251 -0.022 -0.314 RESID 4 (E): 1.860 -0.031 0.637 0.278 -0.235 0.405 RESID 5 (L): 0.728 0.071 0.509 0.517 -0.047 0.283 RESID 6 (S): 0.385 -0.094 -0.105 -0.048 -0.680 0.115 RESID 7 (E): 0.230 0.038 -0.904 -0.438 -0.642 0.064 RESID 8 (C): -0.687 -0.084 -1.310 -1.531 -0.516 -0.090 RESID 9 (F): -1.753 0.005 -1.304 0.124 0.673 -0.152 RESID 10 (R): -2.635 0.091 0.255 -0.202 -0.246 0.079 RESID 11 (I): -0.224 -0.067 0.770 -0.740 -0.626 0.054 RESID 12 (F): 1.468 0.103 0.180 -0.765 -0.270 -0.448 RESID 13 (D): 0.304 -0.112 0.562 -0.514 -1.035 -0.175 RESID 14 (K): 2.938 -0.063 0.212 0.714 0.491 -0.290 RESID 15 (D): -2.977 0.077 0.451 -2.315 -1.736 -0.079 RESID 16 (G): 2.733 ----- -0.112 1.833 ----- -0.588 RESID 17 (N): -0.590 -0.129 -0.761 -1.434 -1.835 -0.375 RESID 18 (G): 5.491 ----- -0.389 -0.354 ----- 1.667 RESID 19 (F): -4.373 -0.192 -1.472 -0.800 0.365 0.069 RESID 20 (I): 2.173 0.514 0.686 -0.374 0.268 0.736 RESID 21 (D): 2.269 -0.161 -1.999 -0.459 -0.179 0.648 RESID 22 (R): -1.578 -0.321 0.315 -2.498 -1.573 -0.224 RESID 23 (E): 4.043 0.059 1.400 -0.355 -0.157 -0.128 RESID 24 (E): 3.173 -0.055 0.589 -0.062 0.980 0.104 RESID 25 (F): -2.473 -0.200 -0.295 -0.281 1.617 0.149 RESID 26 (G): -2.899 ----- -0.249 -0.051 ----- -0.520 RESID 27 (D): -3.295 0.109 -1.121 -0.297 0.015 0.012 RESID 28 (I): -1.575 -0.226 0.353 -1.400 -0.564 -0.727 RESID 29 (I): -2.531 0.311 0.033 -4.317 -1.296 -0.264 RESID 30 (R): 1.733 0.112 -1.002 -0.547 -0.369 0.401 RESID 31 (L): -0.522 0.003 -0.173 -0.505 -0.421 -0.471 RESID 32 (T): -0.327 -0.022 -0.286 0.112 0.405 -0.288 RESID 33 (G): -1.964 ----- -0.561 0.093 ----- -0.059 RESID 34 (E): 0.271 -0.223 -0.192 1.131 -0.552 -0.226 RESID 35 (Q): 0.547 -0.209 -0.238 0.463 -0.561 0.199 RESID 36 (L): -0.864 -0.025 0.401 0.267 -0.138 -0.502 RESID 37 (T): 1.164 -0.022 0.188 0.069 0.272 0.168 RESID 38 (D): 1.390 -0.156 -0.381 0.768 -0.534 0.051 RESID 39 (E): -0.604 -0.045 0.788 1.005 -1.073 0.698 RESID 40 (D): 0.805 0.010 0.362 -0.313 0.475 -0.178 RESID 41 (V): 6.144 -0.469 -0.051 1.179 -0.265 0.264 RESID 42 (D): -1.171 -0.375 0.605 0.366 -0.394 0.697 RESID 43 (E): 0.068 0.017 -0.812 -0.272 -0.589 -0.243 RESID 44 (I): -0.013 0.218 1.759 -0.684 0.672 -0.297 RESID 45 (F): 4.289 -0.541 -0.651 0.354 -0.041 1.043 RESID 46 (G): -2.771 ----- 1.083 0.117 ----- 0.153 RESID 47 (D): -1.462 -0.092 -0.890 -0.128 -0.142 0.042 RESID 48 (S): -1.238 0.143 -1.296 -1.458 0.472 -0.408 RESID 49 (D): 0.756 -0.051 0.392 -1.462 -1.129 -0.211 RESID 50 (T): 3.675 -0.385 0.130 1.602 -0.670 -0.452 RESID 51 (D): -3.969 -0.066 0.629 -1.976 -1.716 -0.345 RESID 52 (K): -1.874 -0.151 0.557 -0.945 -1.215 -0.346 RESID 53 (N): 0.186 -0.056 0.820 -0.572 -1.307 -0.267 RESID 54 (G): 3.377 ----- -0.483 -0.028 ----- 1.629 RESID 55 (R): -3.268 -0.050 -1.431 0.195 1.130 -0.866 RESID 56 (I): 0.686 0.467 -0.279 -2.535 -1.241 0.562 RESID 57 (D): 0.876 0.289 -1.419 0.001 0.369 0.005 RESID 58 (F): -0.620 0.128 -0.167 -0.283 -0.421 -0.037 RESID 59 (D): -0.048 -0.081 0.625 0.162 1.385 -0.625 RESID 60 (E): -3.259 -0.065 1.509 -0.598 0.231 -1.710 RESID 61 (F): 2.347 -0.007 -0.562 -0.652 0.248 0.549 RESID 62 (L): 1.534 -0.203 1.068 0.287 -0.638 0.605 RESID 63 (K): 1.940 0.071 0.181 -0.605 -0.881 1.527 RESID 64 (M): -0.937 0.004 -0.506 0.194 0.159 -0.105 RESID 65 (M): 0.788 0.286 0.104 -1.880 -0.047 -0.061 RESID 66 (E): 0.686 0.012 -0.958 -0.644 -0.162 0.057 RESID 67 (N): -0.150 0.008 -0.940 -0.218 -0.151 0.001 RESID 68 (V): -0.877 0.273 -0.116 -1.505 0.187 0.255 DATA CS_STAT_INFO N RMS: 2.215 ppm Count: 67 Average Difference: -0.120 +/- 2.228 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 73 Average Difference: -0.026 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.779 ppm Count: 67 Average Difference: 0.072 +/- 0.781 ppm DATA CS_STAT_INFO CA RMS: 1.071 ppm Count: 67 Average Difference: 0.367 +/- 1.013 ppm DATA CS_STAT_INFO CB RMS: 0.776 ppm Count: 61 Average Difference: 0.266 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 67 Average Difference: -0.021 +/- 0.550 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.474 -0.170 RESID 2 (E): HA 4.059 4.059 4.225 -0.166 RESID 2 (E): C 178.560 178.560 178.348 0.212 RESID 2 (E): CA 59.898 59.898 59.162 0.736 RESID 2 (E): CB 29.215 29.215 29.583 -0.368 RESID 2 (E): H 8.881 8.881 8.758 0.123 RESID 3 (E): N 120.033 120.033 119.670 0.363 RESID 3 (E): HA 4.155 4.155 4.122 0.033 RESID 3 (E): C 179.048 179.048 179.001 0.047 RESID 3 (E): CA 59.270 59.270 59.674 -0.404 RESID 3 (E): CB 29.343 29.343 29.351 -0.007 RESID 3 (E): H 8.528 8.528 8.763 -0.235 RESID 4 (E): N 120.958 120.958 118.968 1.990 RESID 4 (E): HA 4.176 4.176 4.196 -0.020 RESID 4 (E): C 179.840 179.840 179.255 0.585 RESID 4 (E): CA 58.953 58.953 58.844 0.109 RESID 4 (E): CB 29.586 29.586 29.734 -0.148 RESID 4 (E): H 8.101 8.101 7.682 0.419 RESID 5 (L): N 120.900 120.900 119.955 0.945 RESID 5 (L): HA 4.395 4.395 4.452 -0.057 RESID 5 (L): C 179.432 179.432 179.029 0.403 RESID 5 (L): CA 57.940 57.940 57.596 0.344 RESID 5 (L): CB 41.647 41.647 41.900 -0.253 RESID 5 (L): H 8.570 8.570 8.655 -0.085 RESID 6 (S): N 116.354 116.354 116.177 0.177 RESID 6 (S): HA 4.261 4.261 3.665 0.596 RESID 6 (S): C 176.745 176.745 176.603 0.142 RESID 6 (S): CA 61.992 61.992 61.843 0.149 RESID 6 (S): CB 62.341 62.341 62.748 -0.408 RESID 6 (S): H 8.604 8.604 8.579 0.025 RESID 7 (E): N 122.072 122.072 121.744 0.328 RESID 7 (E): HA 4.190 4.190 4.055 0.135 RESID 7 (E): C 178.189 178.189 179.046 -0.857 RESID 7 (E): CA 58.831 58.831 59.223 -0.392 RESID 7 (E): CB 28.965 28.965 29.583 -0.618 RESID 7 (E): H 7.720 7.720 7.589 0.131 RESID 8 (C): N 117.904 117.904 118.498 -0.594 RESID 8 (C): HA 4.053 4.053 4.119 -0.066 RESID 8 (C): C 175.681 175.681 176.932 -1.251 RESID 8 (C): CA 62.437 62.437 63.861 -1.424 RESID 8 (C): CB 26.416 26.416 26.931 -0.515 RESID 8 (C): H 8.019 8.019 8.130 -0.111 RESID 9 (F): N 119.590 119.590 121.217 -1.627 RESID 9 (F): HA 3.351 3.351 3.382 -0.031 RESID 9 (F): C 175.681 175.681 176.944 -1.263 RESID 9 (F): CA 62.181 62.181 61.916 0.265 RESID 9 (F): CB 39.277 39.277 38.325 0.952 RESID 9 (F): H 8.427 8.427 8.518 -0.091 RESID 10 (R): N 114.910 114.910 117.226 -2.316 RESID 10 (R): HA 3.953 3.953 3.802 0.151 RESID 10 (R): C 178.486 178.486 177.969 0.517 RESID 10 (R): CA 58.967 58.967 59.109 -0.143 RESID 10 (R): CB 29.948 29.948 30.189 -0.241 RESID 10 (R): H 7.558 7.558 7.402 0.156 RESID 11 (I): N 118.349 118.349 118.312 0.037 RESID 11 (I): HA 3.582 3.582 3.644 -0.062 RESID 11 (I): C 178.112 178.112 177.255 0.857 RESID 11 (I): CA 63.622 63.622 64.233 -0.611 RESID 11 (I): CB 37.340 37.340 38.015 -0.675 RESID 11 (I): H 7.592 7.592 7.462 0.130 RESID 12 (F): N 116.960 116.960 115.203 1.757 RESID 12 (F): HA 4.477 4.477 4.302 0.175 RESID 12 (F): C 176.714 176.714 176.565 0.149 RESID 12 (F): CA 58.669 58.669 58.861 -0.192 RESID 12 (F): CB 39.165 39.165 39.219 -0.054 RESID 12 (F): H 7.554 7.554 7.963 -0.409 RESID 13 (D): N 119.667 119.667 119.518 0.149 RESID 13 (D): HA 4.474 4.474 4.697 -0.223 RESID 13 (D): C 176.772 176.772 176.292 0.480 RESID 13 (D): CA 52.106 52.106 52.916 -0.810 RESID 13 (D): CB 37.794 37.794 38.755 -0.961 RESID 13 (D): H 7.725 7.725 7.702 0.023 RESID 14 (K): N 125.111 125.111 122.386 2.725 RESID 14 (K): HA 3.933 3.933 4.104 -0.171 RESID 14 (K): C 178.180 178.180 177.715 0.465 RESID 14 (K): CA 59.277 59.277 58.095 1.182 RESID 14 (K): CB 32.988 32.988 32.594 0.394 RESID 14 (K): H 7.577 7.577 8.103 -0.526 RESID 15 (D): N 114.010 114.010 117.842 -3.832 RESID 15 (D): HA 4.588 4.588 4.579 0.009 RESID 15 (D): C 177.680 177.680 177.350 0.330 RESID 15 (D): CA 52.565 52.565 55.157 -2.592 RESID 15 (D): CB 39.322 39.322 41.215 -1.893 RESID 15 (D): H 8.032 8.032 8.587 -0.555 RESID 16 (G): N 109.187 109.187 106.444 2.743 RESID 16 (G): C 175.043 175.043 174.892 0.151 RESID 16 (G): CA 47.001 47.001 45.190 1.811 RESID 16 (G): H 7.713 7.713 8.294 -0.581 RESID 17 (N): N 118.569 118.569 118.611 -0.042 RESID 17 (N): HA 4.600 4.600 4.807 -0.207 RESID 17 (N): C 176.026 176.026 176.269 -0.243 RESID 17 (N): CA 52.265 52.265 52.927 -0.662 RESID 17 (N): CB 37.340 37.340 39.313 -1.974 RESID 17 (N): H 8.118 8.118 8.646 -0.528 RESID 18 (G): N 112.477 112.477 108.172 4.305 RESID 18 (G): C 172.479 172.479 172.945 -0.466 RESID 18 (G): CA 45.110 45.110 45.276 -0.166 RESID 18 (G): H 10.596 10.596 9.008 1.588 RESID 19 (F): N 113.792 113.792 116.924 -3.132 RESID 19 (F): HA 5.291 5.291 5.010 0.281 RESID 19 (F): C 173.646 173.646 174.661 -1.015 RESID 19 (F): CA 55.516 55.516 56.067 -0.551 RESID 19 (F): CB 43.196 43.196 42.609 0.587 RESID 19 (F): H 7.500 7.500 7.327 0.173 RESID 20 (I): N 126.629 126.629 122.493 4.136 RESID 20 (I): HA 5.051 5.051 4.623 0.428 RESID 20 (I): C 175.764 175.764 175.918 -0.154 RESID 20 (I): CA 58.933 58.933 59.526 -0.593 RESID 20 (I): CB 37.846 37.846 37.215 0.631 RESID 20 (I): H 9.988 9.988 9.213 0.775 RESID 21 (D): N 129.797 129.797 127.928 1.869 RESID 21 (D): HA 5.124 5.124 5.000 0.124 RESID 21 (D): C 175.686 175.686 177.309 -1.623 RESID 21 (D): CA 52.214 52.214 53.218 -1.004 RESID 21 (D): CB 41.907 41.907 43.602 -1.695 RESID 21 (D): H 9.322 9.322 9.022 0.300 RESID 22 (R): N 118.041 118.041 122.606 -4.565 RESID 22 (R): HA 3.359 3.359 3.026 0.333 RESID 22 (R): C 178.803 178.803 177.947 0.856 RESID 22 (R): CA 58.193 58.193 59.781 -1.588 RESID 22 (R): CB 28.264 28.264 29.741 -1.477 RESID 22 (R): H 8.564 8.564 8.727 -0.163 RESID 23 (E): N 122.771 122.771 117.813 4.958 RESID 23 (E): HA 4.108 4.108 3.988 0.120 RESID 23 (E): C 180.100 180.100 178.382 1.718 RESID 23 (E): CA 59.392 59.392 59.362 0.030 RESID 23 (E): CB 28.950 28.950 28.948 0.003 RESID 23 (E): H 8.309 8.309 8.688 -0.379 RESID 24 (E): N 122.272 122.272 119.055 3.217 RESID 24 (E): HA 4.179 4.179 4.166 0.013 RESID 24 (E): C 179.466 179.466 178.486 0.980 RESID 24 (E): CA 58.237 58.237 58.636 -0.399 RESID 24 (E): CB 30.455 30.455 29.579 0.876 RESID 24 (E): H 9.062 9.062 8.228 0.834 RESID 25 (F): N 118.985 118.985 120.806 -1.821 RESID 25 (F): HA 4.050 4.050 4.278 -0.228 RESID 25 (F): C 176.876 176.876 177.044 -0.168 RESID 25 (F): CA 60.766 60.766 60.418 0.348 RESID 25 (F): CB 40.514 40.514 39.149 1.365 RESID 25 (F): H 8.931 8.931 8.369 0.562 RESID 26 (G): N 103.509 103.509 107.065 -3.556 RESID 26 (G): C 175.475 175.475 175.602 -0.127 RESID 26 (G): CA 47.163 47.163 47.549 -0.386 RESID 26 (G): H 7.891 7.891 8.051 -0.160 RESID 27 (D): N 119.470 119.470 121.252 -1.782 RESID 27 (D): HA 4.545 4.545 4.483 0.062 RESID 27 (D): C 177.555 177.555 177.407 0.148 RESID 27 (D): CA 56.657 56.657 56.473 0.184 RESID 27 (D): CB 40.521 40.521 40.571 -0.050 RESID 27 (D): H 7.492 7.492 7.711 -0.219 RESID 28 (I): N 119.005 119.005 118.105 0.900 RESID 28 (I): HA 3.222 3.222 3.374 -0.152 RESID 28 (I): C 178.112 178.112 177.865 0.247 RESID 28 (I): CA 63.693 63.693 64.139 -0.446 RESID 28 (I): CB 36.967 36.967 38.093 -1.126 RESID 28 (I): H 7.290 7.290 7.353 -0.063 RESID 29 (I): N 118.036 118.036 120.780 -2.744 RESID 29 (I): HA 3.792 3.792 3.664 0.128 RESID 29 (I): C 178.396 178.396 176.670 1.726 RESID 29 (I): CA 61.114 61.114 61.781 -0.667 RESID 29 (I): CB 36.103 36.103 37.503 -1.400 RESID 29 (I): H 7.217 7.217 7.798 -0.581 RESID 30 (R): N 120.280 120.280 118.859 1.421 RESID 30 (R): HA 4.165 4.165 4.102 0.063 RESID 30 (R): C 178.243 178.243 178.054 0.189 RESID 30 (R): CA 58.528 58.528 58.362 0.166 RESID 30 (R): CB 29.873 29.873 29.848 0.025 RESID 30 (R): H 7.748 7.748 7.668 0.080 RESID 31 (L): N 119.077 119.077 118.712 0.365 RESID 31 (L): HA 4.211 4.211 4.090 0.121 RESID 31 (L): C 178.573 178.573 178.452 0.121 RESID 31 (L): CA 56.866 56.866 57.358 -0.492 RESID 31 (L): CB 41.900 41.900 42.194 -0.293 RESID 31 (L): H 7.614 7.614 7.593 0.021 RESID 32 (T): N 108.038 108.038 105.690 2.348 RESID 32 (T): HA 4.346 4.346 4.540 -0.194 RESID 32 (T): C 175.796 175.796 175.722 0.074 RESID 32 (T): CA 62.532 62.532 61.879 0.653 RESID 32 (T): CB 70.251 70.251 70.724 -0.473 RESID 32 (T): H 7.652 7.652 7.459 0.193 RESID 33 (G): N 109.261 109.261 110.770 -1.509 RESID 33 (G): C 174.020 174.020 175.157 -1.137 RESID 33 (G): CA 45.617 45.617 44.530 1.087 RESID 33 (G): H 7.812 7.812 8.131 -0.319 RESID 34 (E): N 120.265 120.265 119.899 0.366 RESID 34 (E): HA 4.264 4.264 4.091 0.172 RESID 34 (E): C 176.124 176.124 176.459 -0.335 RESID 34 (E): CA 56.198 56.198 58.141 -1.943 RESID 34 (E): CB 30.221 30.221 28.698 1.523 RESID 34 (E): H 7.857 7.857 8.401 -0.544 RESID 35 (Q): N 122.159 122.159 117.548 4.611 RESID 35 (Q): HA 4.319 4.319 4.389 -0.070 RESID 35 (Q): C 174.957 174.957 176.018 -1.061 RESID 35 (Q): CA 55.489 55.489 55.273 0.216 RESID 35 (Q): CB 27.772 27.772 29.004 -1.232 RESID 35 (Q): H 8.683 8.683 8.354 0.329 RESID 36 (L): N 124.703 124.703 120.540 4.163 RESID 36 (L): HA 4.764 4.764 4.421 0.343 RESID 36 (L): C 177.647 177.647 177.329 0.318 RESID 36 (L): CA 53.868 53.868 54.181 -0.312 RESID 36 (L): CB 44.448 44.448 43.254 1.194 RESID 36 (L): H 7.790 7.790 7.457 0.333 RESID 37 (T): N 114.475 114.475 112.306 2.169 RESID 37 (T): HA 4.485 4.485 4.459 0.026 RESID 37 (T): C 175.339 175.339 175.284 0.055 RESID 37 (T): CA 60.591 60.591 60.439 0.152 RESID 37 (T): CB 71.227 71.227 70.461 0.766 RESID 37 (T): H 9.146 9.146 8.794 0.352 RESID 38 (D): N 120.839 120.839 121.276 -0.437 RESID 38 (D): HA 4.255 4.255 4.389 -0.134 RESID 38 (D): C 177.870 177.870 178.578 -0.708 RESID 38 (D): CA 57.889 57.889 57.279 0.610 RESID 38 (D): CB 39.895 39.895 40.294 -0.399 RESID 38 (D): H 8.857 8.857 8.842 0.015 RESID 39 (E): N 118.596 118.596 119.890 -1.294 RESID 39 (E): HA 4.120 4.120 4.072 0.048 RESID 39 (E): C 179.052 179.052 178.526 0.526 RESID 39 (E): CA 59.662 59.662 59.304 0.358 RESID 39 (E): CB 28.823 28.823 29.617 -0.794 RESID 39 (E): H 8.389 8.389 8.499 -0.110 RESID 40 (D): N 121.412 121.412 120.469 0.943 RESID 40 (D): HA 4.460 4.460 4.615 -0.155 RESID 40 (D): C 179.307 179.307 178.974 0.333 RESID 40 (D): CA 57.164 57.164 57.270 -0.106 RESID 40 (D): CB 41.229 41.229 40.470 0.759 RESID 40 (D): H 7.768 7.768 7.994 -0.226 RESID 41 (V): N 121.053 121.053 120.326 0.727 RESID 41 (V): HA 3.605 3.605 3.709 -0.104 RESID 41 (V): C 177.685 177.685 178.049 -0.364 RESID 41 (V): CA 67.286 67.286 66.771 0.515 RESID 41 (V): CB 31.498 31.498 31.754 -0.256 RESID 41 (V): H 8.215 8.215 8.124 0.091 RESID 42 (D): N 120.507 120.507 120.166 0.341 RESID 42 (D): HA 4.213 4.213 4.492 -0.279 RESID 42 (D): C 179.444 179.444 179.056 0.388 RESID 42 (D): CA 57.744 57.744 57.630 0.113 RESID 42 (D): CB 40.082 40.082 40.202 -0.120 RESID 42 (D): H 8.527 8.527 8.041 0.486 RESID 43 (E): N 121.091 121.091 120.339 0.752 RESID 43 (E): HA 4.119 4.119 4.101 0.018 RESID 43 (E): C 178.328 178.328 179.278 -0.950 RESID 43 (E): CA 59.264 59.264 59.538 -0.274 RESID 43 (E): CB 29.277 29.277 29.821 -0.544 RESID 43 (E): H 7.758 7.758 8.021 -0.263 RESID 44 (I): N 120.248 120.248 120.594 -0.346 RESID 44 (I): HA 3.957 3.957 3.797 0.160 RESID 44 (I): C 179.412 179.412 177.970 1.442 RESID 44 (I): CA 64.747 64.747 65.223 -0.476 RESID 44 (I): CB 38.919 38.919 38.159 0.760 RESID 44 (I): H 7.934 7.934 8.270 -0.336 RESID 45 (F): N 124.028 124.028 121.478 2.550 RESID 45 (F): HA 3.126 3.126 3.678 -0.552 RESID 45 (F): C 176.732 176.732 177.775 -1.043 RESID 45 (F): CA 62.039 62.039 61.253 0.786 RESID 45 (F): CB 38.562 38.562 38.809 -0.247 RESID 45 (F): H 9.019 9.019 8.740 0.279 RESID 46 (G): N 104.229 104.229 106.163 -1.934 RESID 46 (G): C 176.365 176.365 175.316 1.049 RESID 46 (G): CA 47.055 47.055 46.793 0.262 RESID 46 (G): H 8.219 8.219 8.183 0.036 RESID 47 (D): N 119.686 119.686 120.313 -0.627 RESID 47 (D): HA 4.343 4.343 4.479 -0.136 RESID 47 (D): C 178.101 178.101 177.390 0.711 RESID 47 (D): CA 56.235 56.235 56.124 0.111 RESID 47 (D): CB 40.558 40.558 41.000 -0.442 RESID 47 (D): H 8.106 8.106 7.893 0.213 RESID 48 (S): N 113.923 113.923 111.095 2.828 RESID 48 (S): HA 4.281 4.281 4.194 0.087 RESID 48 (S): C 173.432 173.432 174.920 -1.488 RESID 48 (S): CA 59.878 59.878 59.492 0.386 RESID 48 (S): CB 63.709 63.709 63.708 0.001 RESID 48 (S): H 7.567 7.567 7.738 -0.171 RESID 49 (D): N 121.595 121.595 123.293 -1.698 RESID 49 (D): HA 4.424 4.424 4.556 -0.132 RESID 49 (D): C 177.055 177.055 177.044 0.011 RESID 49 (D): CA 51.836 51.836 52.629 -0.793 RESID 49 (D): CB 38.427 38.427 39.206 -0.779 RESID 49 (D): H 7.323 7.323 7.531 -0.208 RESID 50 (T): N 119.204 119.204 118.802 0.402 RESID 50 (T): HA 3.863 3.863 4.063 -0.200 RESID 50 (T): C 176.041 176.041 175.464 0.577 RESID 50 (T): CA 65.351 65.351 65.329 0.022 RESID 50 (T): CB 68.597 68.597 69.021 -0.424 RESID 50 (T): H 7.841 7.841 7.925 -0.084 RESID 51 (D): N 117.233 117.233 118.695 -1.462 RESID 51 (D): HA 4.607 4.607 4.699 -0.092 RESID 51 (D): C 175.994 175.994 174.799 1.195 RESID 51 (D): CA 52.795 52.795 54.184 -1.389 RESID 51 (D): CB 39.098 39.098 40.711 -1.613 RESID 51 (D): H 7.972 7.972 8.290 -0.318 RESID 52 (K): N 113.938 113.938 116.316 -2.378 RESID 52 (K): HA 3.961 3.961 4.077 -0.116 RESID 52 (K): C 176.126 176.126 175.868 0.258 RESID 52 (K): CA 56.238 56.238 57.148 -0.910 RESID 52 (K): CB 28.711 28.711 29.977 -1.266 RESID 52 (K): H 7.729 7.729 7.576 0.153 RESID 53 (N): N 117.127 117.127 117.309 -0.182 RESID 53 (N): HA 4.764 4.764 4.698 0.066 RESID 53 (N): C 177.056 177.056 176.505 0.551 RESID 53 (N): CA 51.626 51.626 53.108 -1.482 RESID 53 (N): CB 37.742 37.742 39.154 -1.411 RESID 53 (N): H 8.193 8.193 8.548 -0.355 RESID 54 (G): N 113.327 113.327 108.959 4.368 RESID 54 (G): C 172.983 172.983 173.299 -0.316 RESID 54 (G): CA 45.671 45.671 45.542 0.129 RESID 54 (G): H 10.782 10.782 8.947 1.835 RESID 55 (R): N 115.634 115.634 118.054 -2.420 RESID 55 (R): HA 4.826 4.826 5.123 -0.297 RESID 55 (R): C 173.745 173.745 174.877 -1.132 RESID 55 (R): CA 54.044 54.044 54.153 -0.109 RESID 55 (R): CB 33.457 33.457 33.631 -0.174 RESID 55 (R): H 7.501 7.501 7.443 0.058 RESID 56 (I): N 127.446 127.446 123.248 4.198 RESID 56 (I): HA 5.127 5.127 4.311 0.816 RESID 56 (I): C 175.886 175.886 174.956 0.930 RESID 56 (I): CA 58.892 58.892 60.450 -1.558 RESID 56 (I): CB 36.907 36.907 39.844 -2.937 RESID 56 (I): H 9.592 9.592 8.955 0.637 RESID 57 (D): N 129.499 129.499 128.558 0.941 RESID 57 (D): HA 5.185 5.185 5.234 -0.049 RESID 57 (D): C 175.630 175.630 176.889 -1.259 RESID 57 (D): CA 52.329 52.329 53.078 -0.749 RESID 57 (D): CB 42.175 42.175 41.891 0.284 RESID 57 (D): H 9.267 9.267 8.665 0.602 RESID 58 (F): N 118.391 118.391 119.065 -0.674 RESID 58 (F): HA 3.761 3.761 3.924 -0.163 RESID 58 (F): C 176.306 176.306 176.566 -0.260 RESID 58 (F): CA 61.806 61.806 59.703 2.103 RESID 58 (F): CB 38.539 38.539 38.687 -0.148 RESID 58 (F): H 8.799 8.799 8.901 -0.102 RESID 59 (D): N 118.077 118.077 118.604 -0.527 RESID 59 (D): HA 4.167 4.167 4.192 -0.025 RESID 59 (D): C 179.808 179.808 179.284 0.524 RESID 59 (D): CA 57.781 57.781 57.820 -0.039 RESID 59 (D): CB 41.399 41.399 40.030 1.369 RESID 59 (D): H 7.930 7.930 8.553 -0.623 RESID 60 (E): N 117.047 117.047 119.389 -2.342 RESID 60 (E): HA 3.967 3.967 4.185 -0.218 RESID 60 (E): C 180.287 180.287 178.883 1.404 RESID 60 (E): CA 58.326 58.326 58.153 0.173 RESID 60 (E): CB 29.925 29.925 29.478 0.447 RESID 60 (E): H 7.331 7.331 8.828 -1.497 RESID 61 (F): N 124.075 124.075 122.499 1.576 RESID 61 (F): HA 4.155 4.155 4.284 -0.129 RESID 61 (F): C 176.012 176.012 177.362 -1.350 RESID 61 (F): CA 61.100 61.100 61.878 -0.778 RESID 61 (F): CB 39.493 39.493 39.449 0.044 RESID 61 (F): H 9.079 9.079 8.481 0.598 RESID 62 (L): N 119.964 119.964 118.448 1.516 RESID 62 (L): HA 3.501 3.501 3.761 -0.260 RESID 62 (L): C 179.855 179.855 178.971 0.884 RESID 62 (L): CA 58.109 58.109 57.713 0.396 RESID 62 (L): CB 40.495 40.495 41.437 -0.942 RESID 62 (L): H 8.416 8.416 8.527 -0.111 RESID 63 (K): N 121.221 121.221 118.076 3.145 RESID 63 (K): HA 4.060 4.060 4.025 0.035 RESID 63 (K): C 178.875 178.875 178.817 0.058 RESID 63 (K): CA 58.288 58.288 58.928 -0.640 RESID 63 (K): CB 31.683 31.683 32.364 -0.681 RESID 63 (K): H 8.804 8.804 7.308 1.496 RESID 64 (M): N 119.896 119.896 117.398 2.498 RESID 64 (M): HA 4.108 4.108 4.331 -0.223 RESID 64 (M): C 178.427 178.427 178.381 0.046 RESID 64 (M): CA 58.374 58.374 57.076 1.298 RESID 64 (M): CB 32.200 32.200 32.692 -0.492 RESID 64 (M): H 7.895 7.895 7.886 0.009 RESID 65 (M): N 116.299 116.299 116.180 0.119 RESID 65 (M): HA 4.337 4.337 4.390 -0.053 RESID 65 (M): C 178.184 178.184 177.521 0.663 RESID 65 (M): CA 55.118 55.118 54.315 0.803 RESID 65 (M): CB 30.790 30.790 30.744 0.046 RESID 65 (M): H 7.859 7.859 8.176 -0.317 RESID 66 (E): N 119.624 119.624 122.286 -2.662 RESID 66 (E): HA 4.091 4.091 3.974 0.117 RESID 66 (E): C 177.017 177.017 177.342 -0.325 RESID 66 (E): CA 58.092 58.092 59.356 -1.264 RESID 66 (E): CB 29.619 29.619 29.459 0.160 RESID 66 (E): H 7.568 7.568 7.967 -0.399 RESID 67 (N): N 116.153 116.153 114.668 1.485 RESID 67 (N): HA 4.776 4.776 4.755 0.021 RESID 67 (N): C 175.231 175.231 175.438 -0.207 RESID 67 (N): CA 53.440 53.440 53.508 -0.068 RESID 67 (N): CB 39.284 39.284 39.037 0.247 RESID 67 (N): H 7.819 7.819 8.317 -0.498 RESID 68 (V): N 119.217 119.217 119.349 -0.132 RESID 68 (V): HA 4.147 4.147 4.053 0.095 RESID 68 (V): C 175.101 175.101 176.400 -1.299 RESID 68 (V): CA 62.576 62.576 63.740 -1.165 RESID 68 (V): CB 32.250 32.250 32.899 -0.649 RESID 68 (V): H 7.641 7.641 7.634 0.007 N HA C CA CB H RESID 3 (E): 0.363 0.033 0.047 -0.404 -0.007 -0.235 RESID 4 (E): 1.990 -0.020 0.585 0.109 -0.148 0.419 RESID 5 (L): 0.945 -0.057 0.403 0.344 -0.253 -0.085 RESID 6 (S): 0.177 0.596 0.142 0.149 -0.408 0.025 RESID 7 (E): 0.328 0.135 -0.857 -0.392 -0.618 0.131 RESID 8 (C): -0.594 -0.066 -1.251 -1.424 -0.515 -0.111 RESID 9 (F): -1.627 -0.031 -1.263 0.265 0.952 -0.091 RESID 10 (R): -2.316 0.151 0.517 -0.143 -0.241 0.156 RESID 11 (I): 0.037 -0.062 0.857 -0.611 -0.675 0.130 RESID 12 (F): 1.757 0.175 0.149 -0.192 -0.054 -0.409 RESID 13 (D): 0.149 -0.223 0.480 -0.810 -0.961 0.023 RESID 14 (K): 2.725 -0.171 0.465 1.182 0.394 -0.526 RESID 15 (D): -3.832 0.009 0.330 -2.592 -1.893 -0.555 RESID 16 (G): 2.743 ----- 0.151 1.811 ----- -0.581 RESID 17 (N): -0.042 -0.207 -0.243 -0.662 -1.974 -0.528 RESID 18 (G): 4.305 ----- -0.466 -0.166 ----- 1.588 RESID 19 (F): -3.132 0.281 -1.015 -0.551 0.587 0.173 RESID 20 (I): 4.136 0.428 -0.154 -0.593 0.631 0.775 RESID 21 (D): 1.869 0.124 -1.623 -1.004 -1.695 0.300 RESID 22 (R): -4.565 0.333 0.856 -1.588 -1.477 -0.163 RESID 23 (E): 4.958 0.120 1.718 0.030 0.003 -0.379 RESID 24 (E): 3.217 0.013 0.980 -0.399 0.876 0.834 RESID 25 (F): -1.821 -0.228 -0.168 0.348 1.365 0.562 RESID 26 (G): -3.556 ----- -0.127 -0.386 ----- -0.160 RESID 27 (D): -1.782 0.062 0.148 0.184 -0.050 -0.219 RESID 28 (I): 0.900 -0.152 0.247 -0.446 -1.126 -0.063 RESID 29 (I): -2.744 0.128 1.726 -0.667 -1.400 -0.581 RESID 30 (R): 1.421 0.063 0.189 0.166 0.025 0.080 RESID 31 (L): 0.365 0.121 0.121 -0.492 -0.293 0.021 RESID 32 (T): 2.348 -0.194 0.074 0.653 -0.473 0.193 RESID 33 (G): -1.509 ----- -1.137 1.087 ----- -0.319 RESID 34 (E): 0.366 0.172 -0.335 -1.943 1.523 -0.544 RESID 35 (Q): 4.611 -0.070 -1.061 0.216 -1.232 0.329 RESID 36 (L): 4.163 0.343 0.318 -0.312 1.194 0.333 RESID 37 (T): 2.169 0.026 0.055 0.152 0.766 0.352 RESID 38 (D): -0.437 -0.134 -0.708 0.610 -0.399 0.015 RESID 39 (E): -1.294 0.048 0.526 0.358 -0.794 -0.110 RESID 40 (D): 0.943 -0.155 0.333 -0.106 0.759 -0.226 RESID 41 (V): 0.727 -0.104 -0.364 0.515 -0.256 0.091 RESID 42 (D): 0.341 -0.279 0.388 0.113 -0.120 0.486 RESID 43 (E): 0.752 0.018 -0.950 -0.274 -0.544 -0.263 RESID 44 (I): -0.346 0.160 1.442 -0.476 0.760 -0.336 RESID 45 (F): 2.550 -0.552 -1.043 0.786 -0.247 0.279 RESID 46 (G): -1.934 ----- 1.049 0.262 ----- 0.036 RESID 47 (D): -0.627 -0.136 0.711 0.111 -0.442 0.213 RESID 48 (S): 2.828 0.087 -1.488 0.386 0.001 -0.171 RESID 49 (D): -1.698 -0.132 0.011 -0.793 -0.779 -0.208 RESID 50 (T): 0.402 -0.200 0.577 0.022 -0.424 -0.084 RESID 51 (D): -1.462 -0.092 1.195 -1.389 -1.613 -0.318 RESID 52 (K): -2.378 -0.116 0.258 -0.910 -1.266 0.153 RESID 53 (N): -0.182 0.066 0.551 -1.482 -1.411 -0.355 RESID 54 (G): 4.368 ----- -0.316 0.129 ----- 1.835 RESID 55 (R): -2.420 -0.297 -1.132 -0.109 -0.174 0.058 RESID 56 (I): 4.198 0.816 0.930 -1.558 -2.937 0.637 RESID 57 (D): 0.941 -0.049 -1.259 -0.749 0.284 0.602 RESID 58 (F): -0.674 -0.163 -0.260 2.103 -0.148 -0.102 RESID 59 (D): -0.527 -0.025 0.524 -0.039 1.369 -0.623 RESID 60 (E): -2.342 -0.218 1.404 0.173 0.447 -1.497 RESID 61 (F): 1.576 -0.129 -1.350 -0.778 0.044 0.598 RESID 62 (L): 1.516 -0.260 0.884 0.396 -0.942 -0.111 RESID 63 (K): 3.145 0.035 0.058 -0.640 -0.681 1.496 RESID 64 (M): 2.498 -0.223 0.046 1.298 -0.492 0.009 RESID 65 (M): 0.119 -0.053 0.663 0.803 0.046 -0.317 RESID 66 (E): -2.662 0.117 -0.325 -1.264 0.160 -0.399 RESID 67 (N): 1.485 0.021 -0.207 -0.068 0.247 -0.498 RESID 68 (V): -0.132 0.095 -1.299 -1.165 -0.649 0.007 DATA CS_STAT_INFO N RMS: 2.270 ppm Count: 67 Average Difference: -0.412 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 73 Average Difference: -0.037 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.798 ppm Count: 67 Average Difference: -0.029 +/- 0.804 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 67 Average Difference: 0.180 +/- 0.839 ppm DATA CS_STAT_INFO CB RMS: 0.917 ppm Count: 61 Average Difference: 0.291 +/- 0.877 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 67 Average Difference: -0.028 +/- 0.524 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): N 122.304 122.304 122.747 -0.443 RESID 2 (E): HA 4.059 4.059 4.188 -0.129 RESID 2 (E): C 178.560 178.560 178.366 0.194 RESID 2 (E): CA 59.898 59.898 59.316 0.582 RESID 2 (E): CB 29.215 29.215 29.580 -0.365 RESID 2 (E): H 8.881 8.881 8.779 0.102 RESID 3 (E): N 120.033 120.033 118.480 1.553 RESID 3 (E): HA 4.155 4.155 4.129 0.026 RESID 3 (E): C 179.048 179.048 179.299 -0.251 RESID 3 (E): CA 59.270 59.270 59.589 -0.319 RESID 3 (E): CB 29.343 29.343 29.381 -0.038 RESID 3 (E): H 8.528 8.528 8.863 -0.335 RESID 4 (E): N 120.958 120.958 120.260 0.698 RESID 4 (E): HA 4.176 4.176 4.206 -0.030 RESID 4 (E): C 179.840 179.840 178.825 1.015 RESID 4 (E): CA 58.953 58.953 58.648 0.305 RESID 4 (E): CB 29.586 29.586 29.608 -0.022 RESID 4 (E): H 8.101 8.101 7.651 0.450 RESID 5 (L): N 120.900 120.900 120.324 0.576 RESID 5 (L): HA 4.395 4.395 4.260 0.135 RESID 5 (L): C 179.432 179.432 178.933 0.499 RESID 5 (L): CA 57.940 57.940 57.493 0.447 RESID 5 (L): CB 41.647 41.647 41.179 0.468 RESID 5 (L): H 8.570 8.570 8.457 0.113 RESID 6 (S): N 116.354 116.354 115.526 0.828 RESID 6 (S): HA 4.261 4.261 4.362 -0.101 RESID 6 (S): C 176.745 176.745 177.109 -0.364 RESID 6 (S): CA 61.992 61.992 62.320 -0.328 RESID 6 (S): CB 62.341 62.341 62.618 -0.277 RESID 6 (S): H 8.604 8.604 8.547 0.057 RESID 7 (E): N 122.072 122.072 122.860 -0.788 RESID 7 (E): HA 4.190 4.190 4.173 0.017 RESID 7 (E): C 178.189 178.189 178.862 -0.673 RESID 7 (E): CA 58.831 58.831 59.142 -0.311 RESID 7 (E): CB 28.965 28.965 29.524 -0.559 RESID 7 (E): H 7.720 7.720 7.640 0.080 RESID 8 (C): N 117.904 117.904 118.555 -0.651 RESID 8 (C): HA 4.053 4.053 3.796 0.257 RESID 8 (C): C 175.681 175.681 176.766 -1.085 RESID 8 (C): CA 62.437 62.437 63.661 -1.224 RESID 8 (C): CB 26.416 26.416 26.584 -0.168 RESID 8 (C): H 8.019 8.019 8.256 -0.237 RESID 9 (F): N 119.590 119.590 121.812 -2.222 RESID 9 (F): HA 3.351 3.351 3.492 -0.141 RESID 9 (F): C 175.681 175.681 176.640 -0.959 RESID 9 (F): CA 62.181 62.181 61.672 0.508 RESID 9 (F): CB 39.277 39.277 38.559 0.718 RESID 9 (F): H 8.427 8.427 8.653 -0.226 RESID 10 (R): N 114.910 114.910 118.186 -3.276 RESID 10 (R): HA 3.953 3.953 3.769 0.184 RESID 10 (R): C 178.486 178.486 178.545 -0.059 RESID 10 (R): CA 58.967 58.967 59.233 -0.267 RESID 10 (R): CB 29.948 29.948 30.178 -0.230 RESID 10 (R): H 7.558 7.558 7.625 -0.067 RESID 11 (I): N 118.349 118.349 119.076 -0.727 RESID 11 (I): HA 3.582 3.582 3.717 -0.135 RESID 11 (I): C 178.112 178.112 177.376 0.736 RESID 11 (I): CA 63.622 63.622 64.431 -0.809 RESID 11 (I): CB 37.340 37.340 38.137 -0.797 RESID 11 (I): H 7.592 7.592 7.680 -0.088 RESID 12 (F): N 116.960 116.960 115.146 1.814 RESID 12 (F): HA 4.477 4.477 4.329 0.148 RESID 12 (F): C 176.714 176.714 176.932 -0.218 RESID 12 (F): CA 58.669 58.669 56.933 1.736 RESID 12 (F): CB 39.165 39.165 38.848 0.317 RESID 12 (F): H 7.554 7.554 7.623 -0.069 RESID 13 (D): N 119.667 119.667 119.444 0.223 RESID 13 (D): HA 4.474 4.474 4.534 -0.060 RESID 13 (D): C 176.772 176.772 176.721 0.051 RESID 13 (D): CA 52.106 52.106 52.417 -0.311 RESID 13 (D): CB 37.794 37.794 38.656 -0.862 RESID 13 (D): H 7.725 7.725 7.916 -0.191 RESID 14 (K): N 125.111 125.111 122.926 2.185 RESID 14 (K): HA 3.933 3.933 4.064 -0.131 RESID 14 (K): C 178.180 178.180 177.571 0.609 RESID 14 (K): CA 59.277 59.277 58.616 0.661 RESID 14 (K): CB 32.988 32.988 32.497 0.491 RESID 14 (K): H 7.577 7.577 7.799 -0.222 RESID 15 (D): N 114.010 114.010 117.261 -3.251 RESID 15 (D): HA 4.588 4.588 4.539 0.049 RESID 15 (D): C 177.680 177.680 176.979 0.701 RESID 15 (D): CA 52.565 52.565 54.523 -1.958 RESID 15 (D): CB 39.322 39.322 40.746 -1.424 RESID 15 (D): H 8.032 8.032 8.144 -0.112 RESID 16 (G): N 109.187 109.187 106.783 2.404 RESID 16 (G): C 175.043 175.043 175.003 0.040 RESID 16 (G): CA 47.001 47.001 45.193 1.808 RESID 16 (G): H 7.713 7.713 7.750 -0.037 RESID 17 (N): N 118.569 118.569 118.998 -0.429 RESID 17 (N): HA 4.600 4.600 4.522 0.078 RESID 17 (N): C 176.026 176.026 176.257 -0.231 RESID 17 (N): CA 52.265 52.265 53.274 -1.009 RESID 17 (N): CB 37.340 37.340 38.443 -1.103 RESID 17 (N): H 8.118 8.118 8.475 -0.357 RESID 18 (G): N 112.477 112.477 107.036 5.441 RESID 18 (G): C 172.479 172.479 173.391 -0.912 RESID 18 (G): CA 45.110 45.110 45.311 -0.201 RESID 18 (G): H 10.596 10.596 8.616 1.980 RESID 19 (F): N 113.792 113.792 113.044 0.748 RESID 19 (F): HA 5.291 5.291 5.202 0.089 RESID 19 (F): C 173.646 173.646 172.946 0.700 RESID 19 (F): CA 55.516 55.516 56.996 -1.480 RESID 19 (F): CB 43.196 43.196 40.324 2.872 RESID 19 (F): H 7.500 7.500 7.852 -0.352 RESID 20 (I): N 126.629 126.629 123.088 3.541 RESID 20 (I): HA 5.051 5.051 4.565 0.486 RESID 20 (I): C 175.764 175.764 175.405 0.359 RESID 20 (I): CA 58.933 58.933 59.671 -0.738 RESID 20 (I): CB 37.846 37.846 38.255 -0.409 RESID 20 (I): H 9.988 9.988 8.988 1.000 RESID 21 (D): N 129.797 129.797 127.483 2.314 RESID 21 (D): HA 5.124 5.124 5.393 -0.269 RESID 21 (D): C 175.686 175.686 177.514 -1.828 RESID 21 (D): CA 52.214 52.214 53.019 -0.805 RESID 21 (D): CB 41.907 41.907 42.269 -0.362 RESID 21 (D): H 9.322 9.322 8.794 0.528 RESID 22 (R): N 118.041 118.041 118.125 -0.084 RESID 22 (R): HA 3.359 3.359 3.821 -0.462 RESID 22 (R): C 178.803 178.803 178.653 0.150 RESID 22 (R): CA 58.193 58.193 59.780 -1.587 RESID 22 (R): CB 28.264 28.264 29.851 -1.587 RESID 22 (R): H 8.564 8.564 8.852 -0.288 RESID 23 (E): N 122.771 122.771 119.781 2.990 RESID 23 (E): HA 4.108 4.108 4.115 -0.007 RESID 23 (E): C 180.100 180.100 178.673 1.427 RESID 23 (E): CA 59.392 59.392 59.596 -0.204 RESID 23 (E): CB 28.950 28.950 29.367 -0.417 RESID 23 (E): H 8.309 8.309 8.685 -0.376 RESID 24 (E): N 122.272 122.272 119.369 2.903 RESID 24 (E): HA 4.179 4.179 4.212 -0.033 RESID 24 (E): C 179.466 179.466 178.767 0.699 RESID 24 (E): CA 58.237 58.237 58.143 0.094 RESID 24 (E): CB 30.455 30.455 29.446 1.009 RESID 24 (E): H 9.062 9.062 9.002 0.060 RESID 25 (F): N 118.985 118.985 121.383 -2.398 RESID 25 (F): HA 4.050 4.050 4.285 -0.235 RESID 25 (F): C 176.876 176.876 177.384 -0.508 RESID 25 (F): CA 60.766 60.766 61.461 -0.695 RESID 25 (F): CB 40.514 40.514 39.176 1.338 RESID 25 (F): H 8.931 8.931 8.598 0.333 RESID 26 (G): N 103.509 103.509 106.505 -2.996 RESID 26 (G): C 175.475 175.475 175.901 -0.426 RESID 26 (G): CA 47.163 47.163 47.463 -0.300 RESID 26 (G): H 7.891 7.891 8.136 -0.245 RESID 27 (D): N 119.470 119.470 122.515 -3.045 RESID 27 (D): HA 4.545 4.545 4.419 0.126 RESID 27 (D): C 177.555 177.555 178.490 -0.935 RESID 27 (D): CA 56.657 56.657 56.735 -0.078 RESID 27 (D): CB 40.521 40.521 40.377 0.144 RESID 27 (D): H 7.492 7.492 7.454 0.038 RESID 28 (I): N 119.005 119.005 119.623 -0.618 RESID 28 (I): HA 3.222 3.222 3.228 -0.006 RESID 28 (I): C 178.112 178.112 177.934 0.178 RESID 28 (I): CA 63.693 63.693 64.766 -1.073 RESID 28 (I): CB 36.967 36.967 37.778 -0.811 RESID 28 (I): H 7.290 7.290 7.748 -0.458 RESID 29 (I): N 118.036 118.036 115.224 2.812 RESID 29 (I): HA 3.792 3.792 3.966 -0.174 RESID 29 (I): C 178.396 178.396 177.276 1.120 RESID 29 (I): CA 61.114 61.114 63.113 -1.999 RESID 29 (I): CB 36.103 36.103 37.572 -1.469 RESID 29 (I): H 7.217 7.217 7.832 -0.615 RESID 30 (R): N 120.280 120.280 121.376 -1.096 RESID 30 (R): HA 4.165 4.165 4.008 0.157 RESID 30 (R): C 178.243 178.243 178.590 -0.347 RESID 30 (R): CA 58.528 58.528 59.505 -0.977 RESID 30 (R): CB 29.873 29.873 30.151 -0.279 RESID 30 (R): H 7.748 7.748 7.680 0.068 RESID 31 (L): N 119.077 119.077 117.720 1.357 RESID 31 (L): HA 4.211 4.211 4.158 0.053 RESID 31 (L): C 178.573 178.573 178.420 0.153 RESID 31 (L): CA 56.866 56.866 56.974 -0.108 RESID 31 (L): CB 41.900 41.900 42.162 -0.262 RESID 31 (L): H 7.614 7.614 7.664 -0.050 RESID 32 (T): N 108.038 108.038 107.608 0.430 RESID 32 (T): HA 4.346 4.346 4.329 0.017 RESID 32 (T): C 175.796 175.796 175.803 -0.007 RESID 32 (T): CA 62.532 62.532 62.069 0.463 RESID 32 (T): CB 70.251 70.251 69.884 0.367 RESID 32 (T): H 7.652 7.652 7.407 0.245 RESID 33 (G): N 109.261 109.261 111.436 -2.175 RESID 33 (G): C 174.020 174.020 173.722 0.298 RESID 33 (G): CA 45.617 45.617 44.944 0.673 RESID 33 (G): H 7.812 7.812 7.633 0.179 RESID 34 (E): N 120.265 120.265 120.755 -0.490 RESID 34 (E): HA 4.264 4.264 4.442 -0.178 RESID 34 (E): C 176.124 176.124 175.727 0.397 RESID 34 (E): CA 56.198 56.198 55.139 1.058 RESID 34 (E): CB 30.221 30.221 30.636 -0.415 RESID 34 (E): H 7.857 7.857 8.384 -0.527 RESID 35 (Q): N 122.159 122.159 124.179 -2.020 RESID 35 (Q): HA 4.319 4.319 4.439 -0.120 RESID 35 (Q): C 174.957 174.957 175.090 -0.133 RESID 35 (Q): CA 55.489 55.489 55.185 0.304 RESID 35 (Q): CB 27.772 27.772 28.192 -0.420 RESID 35 (Q): H 8.683 8.683 8.545 0.138 RESID 36 (L): N 124.703 124.703 126.039 -1.336 RESID 36 (L): HA 4.764 4.764 4.771 -0.007 RESID 36 (L): C 177.647 177.647 177.526 0.121 RESID 36 (L): CA 53.868 53.868 53.653 0.215 RESID 36 (L): CB 44.448 44.448 44.012 0.436 RESID 36 (L): H 7.790 7.790 8.128 -0.338 RESID 37 (T): N 114.475 114.475 113.416 1.059 RESID 37 (T): HA 4.485 4.485 4.515 -0.030 RESID 37 (T): C 175.339 175.339 175.179 0.160 RESID 37 (T): CA 60.591 60.591 60.492 0.099 RESID 37 (T): CB 71.227 71.227 70.571 0.656 RESID 37 (T): H 9.146 9.146 9.035 0.111 RESID 38 (D): N 120.839 120.839 121.253 -0.414 RESID 38 (D): HA 4.255 4.255 4.352 -0.097 RESID 38 (D): C 177.870 177.870 178.655 -0.785 RESID 38 (D): CA 57.889 57.889 57.551 0.338 RESID 38 (D): CB 39.895 39.895 40.285 -0.390 RESID 38 (D): H 8.857 8.857 8.831 0.026 RESID 39 (E): N 118.596 118.596 119.593 -0.997 RESID 39 (E): HA 4.120 4.120 4.049 0.071 RESID 39 (E): C 179.052 179.052 178.555 0.497 RESID 39 (E): CA 59.662 59.662 59.242 0.420 RESID 39 (E): CB 28.823 28.823 29.608 -0.785 RESID 39 (E): H 8.389 8.389 8.484 -0.095 RESID 40 (D): N 121.412 121.412 120.586 0.826 RESID 40 (D): HA 4.460 4.460 4.439 0.021 RESID 40 (D): C 179.307 179.307 178.975 0.332 RESID 40 (D): CA 57.164 57.164 57.370 -0.206 RESID 40 (D): CB 41.229 41.229 40.539 0.690 RESID 40 (D): H 7.768 7.768 7.999 -0.231 RESID 41 (V): N 121.053 121.053 120.136 0.917 RESID 41 (V): HA 3.605 3.605 3.617 -0.012 RESID 41 (V): C 177.685 177.685 177.860 -0.175 RESID 41 (V): CA 67.286 67.286 66.659 0.628 RESID 41 (V): CB 31.498 31.498 31.736 -0.238 RESID 41 (V): H 8.215 8.215 8.111 0.104 RESID 42 (D): N 120.507 120.507 120.219 0.288 RESID 42 (D): HA 4.213 4.213 4.365 -0.152 RESID 42 (D): C 179.444 179.444 179.123 0.321 RESID 42 (D): CA 57.744 57.744 57.542 0.202 RESID 42 (D): CB 40.082 40.082 40.146 -0.064 RESID 42 (D): H 8.527 8.527 8.051 0.476 RESID 43 (E): N 121.091 121.091 120.460 0.631 RESID 43 (E): HA 4.119 4.119 4.091 0.028 RESID 43 (E): C 178.328 178.328 179.137 -0.809 RESID 43 (E): CA 59.264 59.264 59.408 -0.144 RESID 43 (E): CB 29.277 29.277 29.806 -0.529 RESID 43 (E): H 7.758 7.758 8.133 -0.375 RESID 44 (I): N 120.248 120.248 120.806 -0.558 RESID 44 (I): HA 3.957 3.957 3.691 0.266 RESID 44 (I): C 179.412 179.412 178.324 1.088 RESID 44 (I): CA 64.747 64.747 65.317 -0.570 RESID 44 (I): CB 38.919 38.919 38.021 0.898 RESID 44 (I): H 7.934 7.934 7.866 0.068 RESID 45 (F): N 124.028 124.028 118.704 5.324 RESID 45 (F): HA 3.126 3.126 4.130 -1.004 RESID 45 (F): C 176.732 176.732 177.918 -1.186 RESID 45 (F): CA 62.039 62.039 61.685 0.354 RESID 45 (F): CB 38.562 38.562 38.488 0.074 RESID 45 (F): H 9.019 9.019 8.701 0.318 RESID 46 (G): N 104.229 104.229 106.550 -2.321 RESID 46 (G): C 176.365 176.365 177.098 -0.733 RESID 46 (G): CA 47.055 47.055 46.913 0.142 RESID 46 (G): H 8.219 8.219 8.301 -0.082 RESID 47 (D): N 119.686 119.686 120.639 -0.953 RESID 47 (D): HA 4.343 4.343 4.517 -0.174 RESID 47 (D): C 178.101 178.101 177.168 0.933 RESID 47 (D): CA 56.235 56.235 56.136 0.098 RESID 47 (D): CB 40.558 40.558 40.616 -0.058 RESID 47 (D): H 8.106 8.106 7.989 0.117 RESID 48 (S): N 113.923 113.923 112.483 1.440 RESID 48 (S): HA 4.281 4.281 4.555 -0.274 RESID 48 (S): C 173.432 173.432 173.112 0.320 RESID 48 (S): CA 59.878 59.878 57.884 1.994 RESID 48 (S): CB 63.709 63.709 63.990 -0.281 RESID 48 (S): H 7.567 7.567 7.460 0.107 RESID 49 (D): N 121.595 121.595 121.633 -0.038 RESID 49 (D): HA 4.424 4.424 5.114 -0.690 RESID 49 (D): C 177.055 177.055 177.539 -0.484 RESID 49 (D): CA 51.836 51.836 53.499 -1.663 RESID 49 (D): CB 38.427 38.427 40.783 -2.356 RESID 49 (D): H 7.323 7.323 7.269 0.054 RESID 50 (T): N 119.204 119.204 120.745 -1.541 RESID 50 (T): HA 3.863 3.863 4.168 -0.305 RESID 50 (T): C 176.041 176.041 175.294 0.747 RESID 50 (T): CA 65.351 65.351 64.774 0.577 RESID 50 (T): CB 68.597 68.597 69.296 -0.699 RESID 50 (T): H 7.841 7.841 8.390 -0.549 RESID 51 (D): N 117.233 117.233 119.045 -1.812 RESID 51 (D): HA 4.607 4.607 4.729 -0.122 RESID 51 (D): C 175.994 175.994 175.203 0.791 RESID 51 (D): CA 52.795 52.795 53.335 -0.540 RESID 51 (D): CB 39.098 39.098 40.299 -1.201 RESID 51 (D): H 7.972 7.972 8.053 -0.081 RESID 52 (K): N 113.938 113.938 116.393 -2.455 RESID 52 (K): HA 3.961 3.961 4.035 -0.074 RESID 52 (K): C 176.126 176.126 175.690 0.436 RESID 52 (K): CA 56.238 56.238 56.997 -0.759 RESID 52 (K): CB 28.711 28.711 29.779 -1.068 RESID 52 (K): H 7.729 7.729 8.089 -0.360 RESID 53 (N): N 117.127 117.127 117.195 -0.068 RESID 53 (N): HA 4.764 4.764 4.843 -0.079 RESID 53 (N): C 177.056 177.056 175.066 1.990 RESID 53 (N): CA 51.626 51.626 51.747 -0.121 RESID 53 (N): CB 37.742 37.742 39.005 -1.264 RESID 53 (N): H 8.193 8.193 8.522 -0.329 RESID 54 (G): N 113.327 113.327 109.320 4.007 RESID 54 (G): C 172.983 172.983 173.065 -0.082 RESID 54 (G): CA 45.671 45.671 46.069 -0.398 RESID 54 (G): H 10.782 10.782 8.834 1.948 RESID 55 (R): N 115.634 115.634 116.036 -0.402 RESID 55 (R): HA 4.826 4.826 5.131 -0.305 RESID 55 (R): C 173.745 173.745 173.695 0.050 RESID 55 (R): CA 54.044 54.044 54.053 -0.009 RESID 55 (R): CB 33.457 33.457 33.215 0.242 RESID 55 (R): H 7.501 7.501 7.268 0.233 RESID 56 (I): N 127.446 127.446 122.454 4.992 RESID 56 (I): HA 5.127 5.127 4.825 0.302 RESID 56 (I): C 175.886 175.886 174.945 0.941 RESID 56 (I): CA 58.892 58.892 59.758 -0.866 RESID 56 (I): CB 36.907 36.907 40.168 -3.261 RESID 56 (I): H 9.592 9.592 8.650 0.942 RESID 57 (D): N 129.499 129.499 128.013 1.486 RESID 57 (D): HA 5.185 5.185 5.027 0.158 RESID 57 (D): C 175.630 175.630 176.483 -0.853 RESID 57 (D): CA 52.329 52.329 52.635 -0.306 RESID 57 (D): CB 42.175 42.175 41.708 0.467 RESID 57 (D): H 9.267 9.267 8.548 0.719 RESID 58 (F): N 118.391 118.391 119.969 -1.578 RESID 58 (F): HA 3.761 3.761 3.799 -0.038 RESID 58 (F): C 176.306 176.306 176.435 -0.129 RESID 58 (F): CA 61.806 61.806 62.273 -0.467 RESID 58 (F): CB 38.539 38.539 38.999 -0.460 RESID 58 (F): H 8.799 8.799 8.918 -0.119 RESID 59 (D): N 118.077 118.077 118.342 -0.265 RESID 59 (D): HA 4.167 4.167 4.162 0.005 RESID 59 (D): C 179.808 179.808 177.749 2.059 RESID 59 (D): CA 57.781 57.781 56.977 0.804 RESID 59 (D): CB 41.399 41.399 39.966 1.433 RESID 59 (D): H 7.930 7.930 8.414 -0.484 RESID 60 (E): N 117.047 117.047 117.188 -0.141 RESID 60 (E): HA 3.967 3.967 4.267 -0.300 RESID 60 (E): C 180.287 180.287 178.110 2.177 RESID 60 (E): CA 58.326 58.326 56.794 1.532 RESID 60 (E): CB 29.925 29.925 29.870 0.055 RESID 60 (E): H 7.331 7.331 8.427 -1.096 RESID 61 (F): N 124.075 124.075 122.993 1.082 RESID 61 (F): HA 4.155 4.155 4.186 -0.031 RESID 61 (F): C 176.012 176.012 176.723 -0.711 RESID 61 (F): CA 61.100 61.100 61.510 -0.409 RESID 61 (F): CB 39.493 39.493 39.156 0.337 RESID 61 (F): H 9.079 9.079 8.323 0.756 RESID 62 (L): N 119.964 119.964 117.058 2.906 RESID 62 (L): HA 3.501 3.501 3.697 -0.196 RESID 62 (L): C 179.855 179.855 178.320 1.535 RESID 62 (L): CA 58.109 58.109 57.347 0.762 RESID 62 (L): CB 40.495 40.495 41.114 -0.619 RESID 62 (L): H 8.416 8.416 7.840 0.576 RESID 63 (K): N 121.221 121.221 117.387 3.834 RESID 63 (K): HA 4.060 4.060 4.047 0.013 RESID 63 (K): C 178.875 178.875 178.400 0.475 RESID 63 (K): CA 58.288 58.288 58.091 0.197 RESID 63 (K): CB 31.683 31.683 32.440 -0.757 RESID 63 (K): H 8.804 8.804 7.417 1.387 RESID 64 (M): N 119.896 119.896 120.609 -0.713 RESID 64 (M): HA 4.108 4.108 3.971 0.137 RESID 64 (M): C 178.427 178.427 177.756 0.671 RESID 64 (M): CA 58.374 58.374 59.030 -0.656 RESID 64 (M): CB 32.200 32.200 32.606 -0.406 RESID 64 (M): H 7.895 7.895 7.557 0.338 RESID 65 (M): N 116.299 116.299 115.080 1.219 RESID 65 (M): HA 4.337 4.337 4.198 0.139 RESID 65 (M): C 178.184 178.184 177.749 0.435 RESID 65 (M): CA 55.118 55.118 56.654 -1.536 RESID 65 (M): CB 30.790 30.790 30.812 -0.022 RESID 65 (M): H 7.859 7.859 7.699 0.160 RESID 66 (E): N 119.624 119.624 117.865 1.759 RESID 66 (E): HA 4.091 4.091 4.068 0.023 RESID 66 (E): C 177.017 177.017 177.692 -0.675 RESID 66 (E): CA 58.092 58.092 58.557 -0.465 RESID 66 (E): CB 29.619 29.619 29.520 0.099 RESID 66 (E): H 7.568 7.568 7.605 -0.037 RESID 67 (N): N 116.153 116.153 115.863 0.290 RESID 67 (N): HA 4.776 4.776 4.713 0.063 RESID 67 (N): C 175.231 175.231 176.047 -0.816 RESID 67 (N): CA 53.440 53.440 53.740 -0.300 RESID 67 (N): CB 39.284 39.284 39.542 -0.258 RESID 67 (N): H 7.819 7.819 7.812 0.007 RESID 68 (V): N 119.217 119.217 122.027 -2.810 RESID 68 (V): HA 4.147 4.147 3.778 0.369 RESID 68 (V): C 175.101 175.101 175.569 -0.468 RESID 68 (V): CA 62.576 62.576 63.657 -1.081 RESID 68 (V): CB 32.250 32.250 31.896 0.354 RESID 68 (V): H 7.641 7.641 7.682 -0.041 N HA C CA CB H RESID 3 (E): 1.553 0.026 -0.251 -0.319 -0.038 -0.335 RESID 4 (E): 0.698 -0.030 1.015 0.305 -0.022 0.450 RESID 5 (L): 0.576 0.135 0.499 0.447 0.468 0.113 RESID 6 (S): 0.828 -0.101 -0.364 -0.328 -0.277 0.057 RESID 7 (E): -0.788 0.017 -0.673 -0.311 -0.559 0.080 RESID 8 (C): -0.651 0.257 -1.085 -1.224 -0.168 -0.237 RESID 9 (F): -2.222 -0.141 -0.959 0.508 0.718 -0.226 RESID 10 (R): -3.276 0.184 -0.059 -0.267 -0.230 -0.067 RESID 11 (I): -0.727 -0.135 0.736 -0.809 -0.797 -0.088 RESID 12 (F): 1.814 0.148 -0.218 1.736 0.317 -0.069 RESID 13 (D): 0.223 -0.060 0.051 -0.311 -0.862 -0.191 RESID 14 (K): 2.185 -0.131 0.609 0.661 0.491 -0.222 RESID 15 (D): -3.251 0.049 0.701 -1.958 -1.424 -0.112 RESID 16 (G): 2.404 ----- 0.040 1.808 ----- -0.037 RESID 17 (N): -0.429 0.078 -0.231 -1.009 -1.103 -0.357 RESID 18 (G): 5.441 ----- -0.912 -0.201 ----- 1.980 RESID 19 (F): 0.748 0.089 0.700 -1.480 2.872 -0.352 RESID 20 (I): 3.541 0.486 0.359 -0.738 -0.409 1.000 RESID 21 (D): 2.314 -0.269 -1.828 -0.805 -0.362 0.528 RESID 22 (R): -0.084 -0.462 0.150 -1.587 -1.587 -0.288 RESID 23 (E): 2.990 -0.007 1.427 -0.204 -0.417 -0.376 RESID 24 (E): 2.903 -0.033 0.699 0.094 1.009 0.060 RESID 25 (F): -2.398 -0.235 -0.508 -0.695 1.338 0.333 RESID 26 (G): -2.996 ----- -0.426 -0.300 ----- -0.245 RESID 27 (D): -3.045 0.126 -0.935 -0.078 0.144 0.038 RESID 28 (I): -0.618 -0.006 0.178 -1.073 -0.811 -0.458 RESID 29 (I): 2.812 -0.174 1.120 -1.999 -1.469 -0.615 RESID 30 (R): -1.096 0.157 -0.347 -0.977 -0.279 0.068 RESID 31 (L): 1.357 0.053 0.153 -0.108 -0.262 -0.050 RESID 32 (T): 0.430 0.017 -0.007 0.463 0.367 0.245 RESID 33 (G): -2.175 ----- 0.298 0.673 ----- 0.179 RESID 34 (E): -0.490 -0.178 0.397 1.058 -0.415 -0.527 RESID 35 (Q): -2.020 -0.120 -0.133 0.304 -0.420 0.138 RESID 36 (L): -1.336 -0.007 0.121 0.215 0.436 -0.338 RESID 37 (T): 1.059 -0.030 0.160 0.099 0.656 0.111 RESID 38 (D): -0.414 -0.097 -0.785 0.338 -0.390 0.026 RESID 39 (E): -0.997 0.071 0.497 0.420 -0.785 -0.095 RESID 40 (D): 0.826 0.021 0.332 -0.206 0.690 -0.231 RESID 41 (V): 0.917 -0.012 -0.175 0.628 -0.238 0.104 RESID 42 (D): 0.288 -0.152 0.321 0.202 -0.064 0.476 RESID 43 (E): 0.631 0.028 -0.809 -0.144 -0.529 -0.375 RESID 44 (I): -0.558 0.266 1.088 -0.570 0.898 0.068 RESID 45 (F): 5.324 -1.004 -1.186 0.354 0.074 0.318 RESID 46 (G): -2.321 ----- -0.733 0.142 ----- -0.082 RESID 47 (D): -0.953 -0.174 0.933 0.098 -0.058 0.117 RESID 48 (S): 1.440 -0.274 0.320 1.994 -0.281 0.107 RESID 49 (D): -0.038 -0.690 -0.484 -1.663 -2.356 0.054 RESID 50 (T): -1.541 -0.305 0.747 0.577 -0.699 -0.549 RESID 51 (D): -1.812 -0.122 0.791 -0.540 -1.201 -0.081 RESID 52 (K): -2.455 -0.074 0.436 -0.759 -1.068 -0.360 RESID 53 (N): -0.068 -0.079 1.990 -0.121 -1.264 -0.329 RESID 54 (G): 4.007 ----- -0.082 -0.398 ----- 1.948 RESID 55 (R): -0.402 -0.305 0.050 -0.009 0.242 0.233 RESID 56 (I): 4.992 0.302 0.941 -0.866 -3.261 0.942 RESID 57 (D): 1.486 0.158 -0.853 -0.306 0.467 0.719 RESID 58 (F): -1.578 -0.038 -0.129 -0.467 -0.460 -0.119 RESID 59 (D): -0.265 0.005 2.059 0.804 1.433 -0.484 RESID 60 (E): -0.141 -0.300 2.177 1.532 0.055 -1.096 RESID 61 (F): 1.082 -0.031 -0.711 -0.409 0.337 0.756 RESID 62 (L): 2.906 -0.196 1.535 0.762 -0.619 0.576 RESID 63 (K): 3.834 0.013 0.475 0.197 -0.757 1.387 RESID 64 (M): -0.713 0.137 0.671 -0.656 -0.406 0.338 RESID 65 (M): 1.219 0.139 0.435 -1.536 -0.022 0.160 RESID 66 (E): 1.759 0.023 -0.675 -0.465 0.099 -0.037 RESID 67 (N): 0.290 0.063 -0.816 -0.300 -0.258 0.007 RESID 68 (V): -2.810 0.369 -0.468 -1.081 0.354 -0.041 DATA CS_STAT_INFO N RMS: 2.095 ppm Count: 67 Average Difference: -0.295 +/- 2.090 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 73 Average Difference: -0.012 +/- 0.265 ppm DATA CS_STAT_INFO C RMS: 0.802 ppm Count: 67 Average Difference: -0.128 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.848 ppm Count: 67 Average Difference: 0.153 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.921 ppm Count: 61 Average Difference: 0.222 +/- 0.901 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 67 Average Difference: -0.071 +/- 0.522 ppm