For BMRB entry 25177: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.732 -0.370 RESID 3 (S): C 176.187 176.187 174.684 1.503 RESID 3 (S): CA 55.064 55.064 56.842 -1.778 RESID 3 (S): CB 61.154 61.154 62.754 -1.600 RESID 4 (W): N 122.487 122.487 124.241 -1.754 RESID 4 (W): HA 4.532 4.532 4.369 0.163 RESID 4 (W): C 177.481 177.481 176.125 1.356 RESID 4 (W): CA 59.541 59.541 61.018 -1.477 RESID 4 (W): CB 29.557 29.557 29.965 -0.408 RESID 4 (W): H 8.287 8.287 7.749 0.538 RESID 5 (A): N 121.306 121.306 121.566 -0.260 RESID 5 (A): HA 3.882 3.882 3.929 -0.047 RESID 5 (A): C 180.462 180.462 179.549 0.913 RESID 5 (A): CA 55.398 55.398 55.695 -0.297 RESID 5 (A): CB 18.029 18.029 17.934 0.094 RESID 5 (A): H 8.287 8.287 8.504 -0.217 RESID 6 (E): N 118.841 118.841 119.538 -0.697 RESID 6 (E): HA 4.062 4.062 4.055 0.007 RESID 6 (E): C 179.425 179.425 178.899 0.526 RESID 6 (E): CA 59.242 59.242 60.088 -0.846 RESID 6 (E): CB 29.217 29.217 29.449 -0.232 RESID 6 (E): H 7.805 7.805 8.528 -0.723 RESID 7 (F): N 120.314 120.314 118.263 2.051 RESID 7 (F): HA 4.365 4.365 4.389 -0.024 RESID 7 (F): C 178.168 178.168 178.020 0.148 RESID 7 (F): CA 61.400 61.400 61.332 0.068 RESID 7 (F): CB 39.174 39.174 38.691 0.483 RESID 7 (F): H 7.950 7.950 7.835 0.115 RESID 8 (K): N 119.370 119.370 119.770 -0.400 RESID 8 (K): HA 3.807 3.807 3.717 0.090 RESID 8 (K): C 179.501 179.501 178.789 0.712 RESID 8 (K): CA 60.102 60.102 59.388 0.714 RESID 8 (K): CB 31.793 31.793 31.921 -0.128 RESID 8 (K): H 8.214 8.214 8.057 0.157 RESID 9 (Q): N 120.219 120.219 118.791 1.428 RESID 9 (Q): HA 4.075 4.075 4.002 0.073 RESID 9 (Q): C 178.818 178.818 178.501 0.317 RESID 9 (Q): CA 58.598 58.598 59.360 -0.762 RESID 9 (Q): CB 28.100 28.100 28.765 -0.665 RESID 9 (Q): H 7.859 7.859 8.088 -0.229 RESID 10 (R): N 122.005 122.005 119.457 2.548 RESID 10 (R): HA 4.053 4.053 3.939 0.114 RESID 10 (R): C 179.057 179.057 178.723 0.334 RESID 10 (R): CA 59.075 59.075 59.419 -0.344 RESID 10 (R): CB 30.535 30.535 29.838 0.697 RESID 10 (R): H 8.135 8.135 8.100 0.035 RESID 11 (L): N 120.796 120.796 120.118 0.678 RESID 11 (L): HA 3.641 3.641 3.828 -0.187 RESID 11 (L): C 177.921 177.921 177.940 -0.019 RESID 11 (L): CA 57.226 57.226 58.194 -0.967 RESID 11 (L): CB 40.604 40.604 41.834 -1.230 RESID 11 (L): H 8.066 8.066 8.076 -0.010 RESID 12 (A): N 121.596 121.596 121.705 -0.109 RESID 12 (A): HA 4.013 4.013 3.881 0.132 RESID 12 (A): C 180.299 180.299 179.270 1.029 RESID 12 (A): CA 55.055 55.055 55.107 -0.052 RESID 12 (A): CB 17.431 17.431 18.045 -0.614 RESID 12 (A): H 7.670 7.670 8.046 -0.376 RESID 13 (A): N 121.486 121.486 121.570 -0.084 RESID 13 (A): HA 4.162 4.162 3.983 0.179 RESID 13 (A): C 180.732 180.732 179.496 1.236 RESID 13 (A): CA 54.881 54.881 54.935 -0.054 RESID 13 (A): CB 17.816 17.816 18.264 -0.448 RESID 13 (A): H 7.601 7.601 7.993 -0.392 RESID 14 (I): N 121.912 121.912 118.677 3.235 RESID 14 (I): HA 3.674 3.674 3.081 0.593 RESID 14 (I): C 177.883 177.883 177.754 0.129 RESID 14 (I): CA 65.821 65.821 65.088 0.733 RESID 14 (I): CB 38.078 38.078 37.542 0.536 RESID 14 (I): H 7.843 7.843 7.970 -0.127 RESID 15 (K): N 121.705 121.705 119.919 1.786 RESID 15 (K): HA 3.837 3.837 3.772 0.065 RESID 15 (K): C 178.896 178.896 178.786 0.110 RESID 15 (K): CA 60.438 60.438 59.978 0.460 RESID 15 (K): CB 32.117 32.117 32.203 -0.086 RESID 15 (K): H 8.439 8.439 8.069 0.370 RESID 16 (T): N 115.218 115.218 116.631 -1.413 RESID 16 (T): HA 3.919 3.919 3.977 -0.058 RESID 16 (T): C 176.872 176.872 177.065 -0.193 RESID 16 (T): CA 66.297 66.297 66.403 -0.106 RESID 16 (T): CB 69.045 69.045 68.269 0.776 RESID 16 (T): H 7.936 7.936 8.157 -0.221 RESID 17 (R): N 122.508 122.508 120.950 1.558 RESID 17 (R): HA 4.019 4.019 4.138 -0.119 RESID 17 (R): C 178.281 178.281 178.693 -0.412 RESID 17 (R): CA 58.970 58.970 58.953 0.017 RESID 17 (R): CB 30.138 30.138 29.719 0.419 RESID 17 (R): H 7.781 7.781 8.128 -0.347 RESID 18 (C): N 119.296 119.296 118.453 0.843 RESID 18 (C): HA 3.474 3.474 4.183 -0.709 RESID 18 (C): C 176.151 176.151 176.305 -0.154 RESID 18 (C): CA 61.355 61.355 61.836 -0.481 RESID 18 (C): CB 26.572 26.572 26.844 -0.272 RESID 18 (C): H 8.158 8.158 7.568 0.590 RESID 19 (Q): N 116.825 116.825 117.731 -0.906 RESID 19 (Q): HA 4.040 4.040 4.243 -0.203 RESID 19 (Q): C 176.178 176.178 178.396 -2.218 RESID 19 (Q): CA 57.379 57.379 58.694 -1.315 RESID 19 (Q): CB 28.284 28.284 28.900 -0.616 RESID 19 (Q): H 7.523 7.523 8.056 -0.533 RESID 20 (A): N 121.265 121.265 120.946 0.319 RESID 20 (A): HA 4.361 4.361 4.277 0.084 RESID 20 (A): C 177.491 177.491 177.561 -0.070 RESID 20 (A): CA 51.870 51.870 52.442 -0.572 RESID 20 (A): CB 19.191 19.191 19.670 -0.479 RESID 20 (A): H 7.322 7.322 7.778 -0.456 RESID 21 (L): N 120.570 120.570 118.740 1.830 RESID 21 (L): HA 4.030 4.030 3.987 0.043 RESID 21 (L): C 177.889 177.889 177.726 0.163 RESID 21 (L): CA 55.960 55.960 54.564 1.396 RESID 21 (L): CB 42.488 42.488 39.422 3.066 RESID 21 (L): H 7.200 7.200 7.862 -0.662 RESID 22 (G): N 109.881 109.881 107.536 2.345 RESID 22 (G): C 174.896 174.896 175.127 -0.231 RESID 22 (G): CA 45.562 45.562 46.060 -0.498 RESID 22 (G): H 8.454 8.454 8.466 -0.012 RESID 23 (G): N 107.014 107.014 107.926 -0.912 RESID 23 (G): C 174.347 174.347 173.638 0.709 RESID 23 (G): CA 45.514 45.514 44.788 0.727 RESID 23 (G): H 7.759 7.759 8.052 -0.293 RESID 24 (S): N 116.572 116.572 116.128 0.444 RESID 24 (S): HA 4.519 4.519 4.666 -0.147 RESID 24 (S): C 175.184 175.184 174.175 1.009 RESID 24 (S): CA 57.853 57.853 57.676 0.177 RESID 24 (S): CB 64.487 64.487 65.518 -1.031 RESID 24 (S): H 8.096 8.096 8.136 -0.040 RESID 25 (E): N 126.083 126.083 124.996 1.087 RESID 25 (E): HA 3.853 3.853 4.082 -0.229 RESID 25 (E): C 178.773 178.773 177.723 1.050 RESID 25 (E): CA 59.974 59.974 58.655 1.319 RESID 25 (E): CB 29.182 29.182 29.439 -0.257 RESID 25 (E): H 9.042 9.042 8.859 0.183 RESID 26 (A): N 121.614 121.614 123.002 -1.388 RESID 26 (A): HA 4.147 4.147 4.227 -0.080 RESID 26 (A): C 180.987 180.987 179.278 1.709 RESID 26 (A): CA 54.991 54.991 54.202 0.789 RESID 26 (A): CB 18.099 18.099 18.214 -0.115 RESID 26 (A): H 8.514 8.514 8.058 0.456 RESID 27 (E): N 119.564 119.564 120.018 -0.454 RESID 27 (E): HA 4.111 4.111 3.444 0.667 RESID 27 (E): C 179.198 179.198 178.445 0.753 RESID 27 (E): CA 58.826 58.826 59.720 -0.894 RESID 27 (E): CB 29.958 29.958 29.248 0.710 RESID 27 (E): H 7.757 7.757 8.457 -0.700 RESID 28 (C): N 120.060 120.060 117.159 2.901 RESID 28 (C): HA 4.131 4.131 4.345 -0.214 RESID 28 (C): C 176.521 176.521 176.995 -0.474 RESID 28 (C): CA 63.711 63.711 63.500 0.211 RESID 28 (C): CB 26.601 26.601 27.462 -0.861 RESID 28 (C): H 8.145 8.145 7.688 0.457 RESID 29 (A): N 122.930 122.930 122.609 0.321 RESID 29 (A): HA 4.210 4.210 4.015 0.195 RESID 29 (A): C 179.659 179.659 178.937 0.722 RESID 29 (A): CA 54.894 54.894 54.867 0.027 RESID 29 (A): CB 17.701 17.701 18.285 -0.584 RESID 29 (A): H 8.342 8.342 7.532 0.810 RESID 30 (A): N 121.235 121.235 121.298 -0.063 RESID 30 (A): HA 4.225 4.225 3.935 0.290 RESID 30 (A): C 180.452 180.452 179.569 0.883 RESID 30 (A): CA 54.960 54.960 54.820 0.140 RESID 30 (A): CB 17.749 17.749 18.053 -0.304 RESID 30 (A): H 7.676 7.676 8.159 -0.483 RESID 31 (F): N 121.297 121.297 118.591 2.706 RESID 31 (F): HA 4.341 4.341 4.211 0.130 RESID 31 (F): C 177.355 177.355 178.127 -0.772 RESID 31 (F): CA 61.019 61.019 59.260 1.760 RESID 31 (F): CB 39.314 39.314 37.892 1.422 RESID 31 (F): H 8.086 8.086 7.738 0.348 RESID 32 (E): N 119.861 119.861 120.619 -0.758 RESID 32 (E): HA 3.784 3.784 3.837 -0.053 RESID 32 (E): C 178.906 178.906 179.042 -0.136 RESID 32 (E): CA 59.944 59.944 60.038 -0.095 RESID 32 (E): CB 28.943 28.943 29.489 -0.546 RESID 32 (E): H 8.417 8.417 8.326 0.091 RESID 33 (K): N 118.133 118.133 119.277 -1.144 RESID 33 (K): HA 4.044 4.044 4.004 0.040 RESID 33 (K): C 179.471 179.471 178.928 0.543 RESID 33 (K): CA 59.397 59.397 59.581 -0.184 RESID 33 (K): CB 32.231 32.231 32.395 -0.164 RESID 33 (K): H 7.491 7.491 7.954 -0.463 RESID 34 (E): N 121.763 121.763 120.223 1.540 RESID 34 (E): HA 4.117 4.117 3.918 0.199 RESID 34 (E): C 179.955 179.955 179.303 0.652 RESID 34 (E): CA 59.516 59.516 59.428 0.088 RESID 34 (E): CB 29.463 29.463 29.450 0.013 RESID 34 (E): H 7.699 7.699 8.109 -0.410 RESID 35 (I): N 121.167 121.167 119.195 1.972 RESID 35 (I): HA 3.783 3.783 3.686 0.097 RESID 35 (I): C 177.219 177.219 178.082 -0.863 RESID 35 (I): CA 63.961 63.961 63.852 0.109 RESID 35 (I): CB 37.656 37.656 36.709 0.946 RESID 35 (I): H 8.120 8.120 8.443 -0.323 RESID 36 (A): N 124.132 124.132 123.132 1.000 RESID 36 (A): HA 4.346 4.346 4.177 0.169 RESID 36 (A): C 180.915 180.915 179.641 1.274 RESID 36 (A): CA 55.004 55.004 55.169 -0.165 RESID 36 (A): CB 17.760 17.760 18.120 -0.360 RESID 36 (A): H 8.161 8.161 7.990 0.171 RESID 37 (A): N 121.980 121.980 120.830 1.150 RESID 37 (A): HA 4.190 4.190 4.162 0.028 RESID 37 (A): C 180.126 180.126 179.784 0.342 RESID 37 (A): CA 55.040 55.040 54.807 0.233 RESID 37 (A): CB 17.600 17.600 18.374 -0.774 RESID 37 (A): H 7.887 7.887 8.137 -0.250 RESID 38 (F): N 121.517 121.517 119.562 1.955 RESID 38 (F): HA 4.193 4.193 4.203 -0.010 RESID 38 (F): C 177.044 177.044 177.675 -0.631 RESID 38 (F): CA 61.485 61.485 60.942 0.543 RESID 38 (F): CB 39.077 39.077 38.871 0.206 RESID 38 (F): H 7.751 7.751 8.158 -0.407 RESID 39 (E): N 118.815 118.815 118.243 0.572 RESID 39 (E): HA 3.638 3.638 3.974 -0.336 RESID 39 (E): C 179.591 179.591 178.988 0.603 RESID 39 (E): CA 60.421 60.421 59.748 0.673 RESID 39 (E): CB 29.862 29.862 29.126 0.736 RESID 39 (E): H 8.746 8.746 8.630 0.116 RESID 40 (S): N 115.384 115.384 115.499 -0.115 RESID 40 (S): HA 4.176 4.176 4.259 -0.083 RESID 40 (S): C 177.354 177.354 176.739 0.615 RESID 40 (S): CA 61.771 61.771 61.446 0.325 RESID 40 (S): CB 62.786 62.786 63.045 -0.259 RESID 40 (S): H 8.171 8.171 8.170 0.001 RESID 41 (E): N 123.650 123.650 120.932 2.718 RESID 41 (E): HA 4.073 4.073 4.083 -0.010 RESID 41 (E): C 179.360 179.360 178.658 0.702 RESID 41 (E): CA 59.510 59.510 58.728 0.782 RESID 41 (E): CB 29.521 29.521 29.955 -0.434 RESID 41 (E): H 7.819 7.819 7.956 -0.137 RESID 42 (L): N 119.352 119.352 117.904 1.448 RESID 42 (L): HA 3.767 3.767 4.095 -0.328 RESID 42 (L): C 179.152 179.152 178.526 0.626 RESID 42 (L): CA 56.964 56.964 57.561 -0.597 RESID 42 (L): CB 41.492 41.492 42.238 -0.746 RESID 42 (L): H 7.816 7.816 7.969 -0.153 RESID 43 (Q): N 118.423 118.423 117.220 1.203 RESID 43 (Q): HA 3.958 3.958 4.222 -0.264 RESID 43 (Q): C 177.081 177.081 177.311 -0.230 RESID 43 (Q): CA 58.165 58.165 57.782 0.383 RESID 43 (Q): CB 28.207 28.207 28.440 -0.233 RESID 43 (Q): H 7.785 7.785 8.089 -0.304 RESID 44 (A): N 120.300 120.300 120.538 -0.238 RESID 44 (A): HA 4.161 4.161 4.232 -0.071 RESID 44 (A): C 177.823 177.823 178.431 -0.608 RESID 44 (A): CA 53.156 53.156 52.563 0.592 RESID 44 (A): CB 18.425 18.425 18.260 0.165 RESID 44 (A): H 7.380 7.380 7.482 -0.102 RESID 45 (Y): N 118.887 118.887 119.110 -0.223 RESID 45 (Y): HA 4.373 4.373 4.076 0.297 RESID 45 (Y): C 176.018 176.018 177.259 -1.241 RESID 45 (Y): CA 58.749 58.749 61.266 -2.517 RESID 45 (Y): CB 38.797 38.797 38.592 0.205 RESID 45 (Y): H 7.438 7.438 7.289 0.149 RESID 46 (K): N 124.177 124.177 115.760 8.417 RESID 46 (K): HA 4.186 4.186 4.302 -0.116 RESID 46 (K): C 176.900 176.900 176.128 0.772 RESID 46 (K): CA 56.718 56.718 56.654 0.064 RESID 46 (K): CB 32.774 32.774 33.103 -0.329 RESID 46 (K): H 7.884 7.884 8.220 -0.336 RESID 47 (G): N 109.590 109.590 110.172 -0.582 RESID 47 (G): C 174.029 174.029 175.694 -1.665 RESID 47 (G): CA 45.597 45.597 44.818 0.779 RESID 47 (G): H 7.662 7.662 8.485 -0.823 RESID 48 (K): N 120.521 120.521 125.865 -5.344 RESID 48 (K): HA 3.921 3.921 3.979 -0.058 RESID 48 (K): C 177.262 177.262 177.297 -0.035 RESID 48 (K): CA 56.345 56.345 58.064 -1.719 RESID 48 (K): CB 32.878 32.878 32.691 0.187 RESID 48 (K): H 8.049 8.049 8.079 -0.030 RESID 49 (G): N 110.678 110.678 104.254 6.424 RESID 49 (G): C 173.842 173.842 173.577 0.265 RESID 49 (G): CA 45.585 45.585 44.164 1.421 RESID 49 (G): H 8.604 8.604 7.782 0.822 RESID 50 (N): N 120.298 120.298 119.918 0.380 RESID 50 (N): HA 4.956 4.956 4.672 0.284 RESID 50 (N): C 177.904 177.904 175.307 2.597 RESID 50 (N): CA 51.649 51.649 52.420 -0.771 RESID 50 (N): CB 38.943 38.943 38.697 0.246 RESID 50 (N): H 8.045 8.045 7.688 0.357 RESID 51 (P): HA 4.272 4.272 4.300 -0.028 RESID 51 (P): C 178.931 178.931 178.151 0.780 RESID 51 (P): CA 65.109 65.109 65.404 -0.295 RESID 51 (P): CB 31.834 31.834 32.084 -0.250 RESID 52 (E): N 119.291 119.291 119.458 -0.167 RESID 52 (E): HA 4.059 4.059 3.997 0.062 RESID 52 (E): C 178.805 178.805 178.643 0.162 RESID 52 (E): CA 59.173 59.173 59.026 0.147 RESID 52 (E): CB 28.685 28.685 28.742 -0.058 RESID 52 (E): H 8.344 8.344 8.499 -0.155 RESID 53 (V): N 120.013 120.013 119.931 0.082 RESID 53 (V): HA 3.502 3.502 3.931 -0.429 RESID 53 (V): C 177.587 177.587 178.099 -0.512 RESID 53 (V): CA 65.946 65.946 65.202 0.744 RESID 53 (V): CB 31.475 31.475 30.797 0.678 RESID 53 (V): H 7.304 7.304 7.978 -0.674 RESID 54 (E): N 119.848 119.848 120.926 -1.078 RESID 54 (E): HA 4.048 4.048 3.885 0.163 RESID 54 (E): C 178.910 178.910 178.730 0.180 RESID 54 (E): CA 58.857 58.857 60.300 -1.444 RESID 54 (E): CB 28.699 28.699 29.231 -0.532 RESID 54 (E): H 7.820 7.820 7.658 0.162 RESID 55 (A): N 121.463 121.463 122.619 -1.156 RESID 55 (A): HA 4.145 4.145 4.165 -0.021 RESID 55 (A): C 180.920 180.920 179.864 1.056 RESID 55 (A): CA 55.259 55.259 55.323 -0.064 RESID 55 (A): CB 17.800 17.800 18.723 -0.923 RESID 55 (A): H 7.701 7.701 7.525 0.176 RESID 56 (L): N 120.343 120.343 118.630 1.713 RESID 56 (L): HA 4.145 4.145 3.955 0.190 RESID 56 (L): C 178.721 178.721 179.545 -0.824 RESID 56 (L): CA 57.899 57.899 58.274 -0.375 RESID 56 (L): CB 42.198 42.198 41.614 0.584 RESID 56 (L): H 7.656 7.656 7.765 -0.109 RESID 57 (R): N 119.950 119.950 118.740 1.210 RESID 57 (R): HA 3.821 3.821 3.944 -0.123 RESID 57 (R): C 179.667 179.667 178.635 1.032 RESID 57 (R): CA 60.187 60.187 60.115 0.072 RESID 57 (R): CB 29.185 29.185 30.116 -0.931 RESID 57 (R): H 8.350 8.350 8.585 -0.235 RESID 58 (K): N 120.501 120.501 120.331 0.170 RESID 58 (K): HA 4.030 4.030 4.063 -0.033 RESID 58 (K): C 179.448 179.448 179.084 0.364 RESID 58 (K): CA 59.578 59.578 59.264 0.314 RESID 58 (K): CB 32.369 32.369 32.027 0.342 RESID 58 (K): H 7.989 7.989 8.131 -0.142 RESID 59 (E): HA 4.144 4.144 3.995 0.149 RESID 59 (E): C 178.877 178.877 179.056 -0.179 RESID 59 (E): CA 59.419 59.419 59.316 0.103 RESID 59 (E): CB 29.233 29.233 28.993 0.240 RESID 59 (E): H 7.891 7.891 8.205 -0.314 RESID 60 (A): N 122.069 122.069 121.720 0.349 RESID 60 (A): HA 3.936 3.936 3.991 -0.055 RESID 60 (A): C 178.379 178.379 179.667 -1.288 RESID 60 (A): CA 54.894 54.894 55.187 -0.293 RESID 60 (A): CB 17.528 17.528 18.111 -0.583 RESID 60 (A): H 8.480 8.480 8.187 0.293 RESID 61 (A): N 121.446 121.446 121.075 0.371 RESID 61 (A): HA 4.145 4.145 3.910 0.235 RESID 61 (A): C 178.579 178.579 179.280 -0.701 RESID 61 (A): CA 55.440 55.440 55.072 0.367 RESID 61 (A): CB 18.166 18.166 18.439 -0.272 RESID 61 (A): H 7.702 7.702 8.019 -0.317 RESID 62 (A): N 119.705 119.705 121.834 -2.129 RESID 62 (A): HA 4.032 4.032 4.008 0.024 RESID 62 (A): C 180.829 180.829 179.693 1.136 RESID 62 (A): CA 54.795 54.795 54.865 -0.070 RESID 62 (A): CB 17.672 17.672 18.460 -0.788 RESID 62 (A): H 7.818 7.818 7.806 0.012 RESID 63 (I): N 121.021 121.021 119.720 1.301 RESID 63 (I): HA 3.851 3.851 3.617 0.234 RESID 63 (I): C 178.076 178.076 177.936 0.140 RESID 63 (I): CA 64.688 64.688 65.584 -0.896 RESID 63 (I): CB 37.955 37.955 37.571 0.384 RESID 63 (I): H 7.876 7.876 8.189 -0.313 RESID 64 (R): N 121.460 121.460 120.597 0.863 RESID 64 (R): HA 3.891 3.891 3.834 0.057 RESID 64 (R): C 178.617 178.617 178.110 0.507 RESID 64 (R): CA 60.327 60.327 60.227 0.100 RESID 64 (R): CB 29.322 29.322 29.969 -0.647 RESID 64 (R): H 8.023 8.023 8.153 -0.130 RESID 65 (D): N 119.343 119.343 119.331 0.012 RESID 65 (D): HA 4.385 4.385 4.327 0.058 RESID 65 (D): C 178.827 178.827 178.768 0.059 RESID 65 (D): CA 57.313 57.313 57.404 -0.091 RESID 65 (D): CB 40.363 40.363 40.177 0.186 RESID 65 (D): H 8.046 8.046 8.160 -0.114 RESID 66 (E): N 121.291 121.291 119.920 1.371 RESID 66 (E): HA 4.038 4.038 3.620 0.418 RESID 66 (E): C 178.410 178.410 178.501 -0.091 RESID 66 (E): CA 58.893 58.893 59.161 -0.268 RESID 66 (E): CB 29.476 29.476 29.361 0.115 RESID 66 (E): H 7.931 7.931 7.960 -0.029 RESID 67 (C): N 117.825 117.825 118.032 -0.207 RESID 67 (C): HA 4.199 4.199 4.115 0.084 RESID 67 (C): C 176.095 176.095 177.037 -0.942 RESID 67 (C): CA 61.485 61.485 64.231 -2.746 RESID 67 (C): CB 27.011 27.011 27.431 -0.420 RESID 67 (C): H 8.009 8.009 8.131 -0.122 RESID 68 (Q): N 118.847 118.847 118.090 0.757 RESID 68 (Q): HA 4.117 4.117 4.097 0.020 RESID 68 (Q): C 177.110 177.110 177.488 -0.378 RESID 68 (Q): CA 57.454 57.454 58.345 -0.891 RESID 68 (Q): CB 28.348 28.348 28.642 -0.294 RESID 68 (Q): H 7.906 7.906 7.955 -0.049 RESID 69 (A): N 122.260 122.260 119.044 3.216 RESID 69 (A): HA 4.103 4.103 4.202 -0.099 RESID 69 (A): C 178.367 178.367 178.029 0.338 RESID 69 (A): CA 53.682 53.682 53.316 0.366 RESID 69 (A): CB 18.196 18.196 18.543 -0.347 RESID 69 (A): H 7.648 7.648 7.477 0.171 RESID 70 (Y): N 117.039 117.039 117.525 -0.486 RESID 70 (Y): HA 4.410 4.410 4.566 -0.156 RESID 70 (Y): C 176.061 176.061 177.060 -0.999 RESID 70 (Y): CA 58.456 58.456 58.643 -0.187 RESID 70 (Y): CB 38.211 38.211 39.782 -1.571 RESID 70 (Y): H 7.541 7.541 7.275 0.266 RESID 71 (R): N 120.503 120.503 118.596 1.907 RESID 71 (R): HA 4.244 4.244 4.595 -0.351 RESID 71 (R): C 175.759 175.759 175.387 0.372 RESID 71 (R): CA 56.020 56.020 56.415 -0.395 RESID 71 (R): CB 30.629 30.629 30.515 0.114 RESID 71 (R): H 7.541 7.541 8.048 -0.507 RESID 72 (H): N 120.119 120.119 115.564 4.555 RESID 72 (H): HA 4.664 4.664 4.587 0.077 RESID 72 (H): C 173.738 173.738 173.099 0.639 RESID 72 (H): CA 55.393 55.393 56.039 -0.646 RESID 72 (H): CB 29.761 29.761 30.265 -0.504 RESID 72 (H): H 8.126 8.126 8.322 -0.196 N HA C CA CB H RESID 4 (W): -1.754 0.163 1.356 -1.477 -0.408 0.538 RESID 5 (A): -0.260 -0.047 0.913 -0.297 0.094 -0.217 RESID 6 (E): -0.697 0.007 0.526 -0.846 -0.232 -0.723 RESID 7 (F): 2.051 -0.024 0.148 0.068 0.483 0.115 RESID 8 (K): -0.400 0.090 0.712 0.714 -0.128 0.157 RESID 9 (Q): 1.428 0.073 0.317 -0.762 -0.665 -0.229 RESID 10 (R): 2.548 0.114 0.334 -0.344 0.697 0.035 RESID 11 (L): 0.678 -0.187 -0.019 -0.967 -1.230 -0.010 RESID 12 (A): -0.109 0.132 1.029 -0.052 -0.614 -0.376 RESID 13 (A): -0.084 0.179 1.236 -0.054 -0.448 -0.392 RESID 14 (I): 3.235 0.593 0.129 0.733 0.536 -0.127 RESID 15 (K): 1.786 0.065 0.110 0.460 -0.086 0.370 RESID 16 (T): -1.413 -0.058 -0.193 -0.106 0.776 -0.221 RESID 17 (R): 1.558 -0.119 -0.412 0.017 0.419 -0.347 RESID 18 (C): 0.843 -0.709 -0.154 -0.481 -0.272 0.590 RESID 19 (Q): -0.906 -0.203 -2.218 -1.315 -0.616 -0.533 RESID 20 (A): 0.319 0.084 -0.070 -0.572 -0.479 -0.456 RESID 21 (L): 1.830 0.043 0.163 1.396 3.066 -0.662 RESID 22 (G): 2.345 ----- -0.231 -0.498 ----- -0.012 RESID 23 (G): -0.912 ----- 0.709 0.727 ----- -0.293 RESID 24 (S): 0.444 -0.147 1.009 0.177 -1.031 -0.040 RESID 25 (E): 1.087 -0.229 1.050 1.319 -0.257 0.183 RESID 26 (A): -1.388 -0.080 1.709 0.789 -0.115 0.456 RESID 27 (E): -0.454 0.667 0.753 -0.894 0.710 -0.700 RESID 28 (C): 2.901 -0.214 -0.474 0.211 -0.861 0.457 RESID 29 (A): 0.321 0.195 0.722 0.027 -0.584 0.810 RESID 30 (A): -0.063 0.290 0.883 0.140 -0.304 -0.483 RESID 31 (F): 2.706 0.130 -0.772 1.760 1.422 0.348 RESID 32 (E): -0.758 -0.053 -0.136 -0.095 -0.546 0.091 RESID 33 (K): -1.144 0.040 0.543 -0.184 -0.164 -0.463 RESID 34 (E): 1.540 0.199 0.652 0.088 0.013 -0.410 RESID 35 (I): 1.972 0.097 -0.863 0.109 0.946 -0.323 RESID 36 (A): 1.000 0.169 1.274 -0.165 -0.360 0.171 RESID 37 (A): 1.150 0.028 0.342 0.233 -0.774 -0.250 RESID 38 (F): 1.955 -0.010 -0.631 0.543 0.206 -0.407 RESID 39 (E): 0.572 -0.336 0.603 0.673 0.736 0.116 RESID 40 (S): -0.115 -0.083 0.615 0.325 -0.259 0.001 RESID 41 (E): 2.718 -0.010 0.702 0.782 -0.434 -0.137 RESID 42 (L): 1.448 -0.328 0.626 -0.597 -0.746 -0.153 RESID 43 (Q): 1.203 -0.264 -0.230 0.383 -0.233 -0.304 RESID 44 (A): -0.238 -0.071 -0.608 0.592 0.165 -0.102 RESID 45 (Y): -0.223 0.297 -1.241 -2.517 0.205 0.149 RESID 46 (K): 8.417 -0.116 0.772 0.064 -0.329 -0.336 RESID 47 (G): -0.582 ----- -1.665 0.779 ----- -0.823 RESID 48 (K): -5.344 -0.058 -0.035 -1.719 0.187 -0.030 RESID 49 (G): 6.424 ----- 0.265 1.421 ----- 0.822 RESID 50 (N): 0.380 0.284 2.597 -0.771 0.246 0.357 RESID 51 (P): ----- -0.028 0.780 -0.295 -0.250 ----- RESID 52 (E): -0.167 0.062 0.162 0.147 -0.058 -0.155 RESID 53 (V): 0.082 -0.429 -0.512 0.744 0.678 -0.674 RESID 54 (E): -1.078 0.163 0.180 -1.444 -0.532 0.162 RESID 55 (A): -1.156 -0.021 1.056 -0.064 -0.923 0.176 RESID 56 (L): 1.713 0.190 -0.824 -0.375 0.584 -0.109 RESID 57 (R): 1.210 -0.123 1.032 0.072 -0.931 -0.235 RESID 58 (K): 0.170 -0.033 0.364 0.314 0.342 -0.142 RESID 59 (E): ----- 0.149 -0.179 0.103 0.240 -0.314 RESID 60 (A): 0.349 -0.055 -1.288 -0.293 -0.583 0.293 RESID 61 (A): 0.371 0.235 -0.701 0.367 -0.272 -0.317 RESID 62 (A): -2.129 0.024 1.136 -0.070 -0.788 0.012 RESID 63 (I): 1.301 0.234 0.140 -0.896 0.384 -0.313 RESID 64 (R): 0.863 0.057 0.507 0.100 -0.647 -0.130 RESID 65 (D): 0.012 0.058 0.059 -0.091 0.186 -0.114 RESID 66 (E): 1.371 0.418 -0.091 -0.268 0.115 -0.029 RESID 67 (C): -0.207 0.084 -0.942 -2.746 -0.420 -0.122 RESID 68 (Q): 0.757 0.020 -0.378 -0.891 -0.294 -0.049 RESID 69 (A): 3.216 -0.099 0.338 0.366 -0.347 0.171 RESID 70 (Y): -0.486 -0.156 -0.999 -0.187 -1.571 0.266 RESID 71 (R): 1.907 -0.351 0.372 -0.395 0.114 -0.507 RESID 72 (H): 4.555 0.077 0.639 -0.646 -0.504 -0.196 DATA CS_STAT_INFO N RMS: 2.060 ppm Count: 67 Average Difference: -0.756 +/- 1.930 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 74 Average Difference: -0.019 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 70 Average Difference: -0.217 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.833 ppm Count: 70 Average Difference: 0.120 +/- 0.831 ppm DATA CS_STAT_INFO CB RMS: 0.713 ppm Count: 66 Average Difference: 0.126 +/- 0.707 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 68 Average Difference: 0.090 +/- 0.352 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.374 -0.012 RESID 3 (S): C 176.187 176.187 176.014 0.173 RESID 3 (S): CA 55.064 55.064 60.883 -5.819 RESID 3 (S): CB 61.154 61.154 63.426 -2.272 RESID 4 (W): N 122.487 122.487 124.074 -1.587 RESID 4 (W): HA 4.532 4.532 4.327 0.205 RESID 4 (W): C 177.481 177.481 177.043 0.438 RESID 4 (W): CA 59.541 59.541 60.801 -1.260 RESID 4 (W): CB 29.557 29.557 28.939 0.618 RESID 4 (W): H 8.287 8.287 7.952 0.335 RESID 5 (A): N 121.306 121.306 121.859 -0.553 RESID 5 (A): HA 3.882 3.882 4.024 -0.142 RESID 5 (A): C 180.462 180.462 179.725 0.737 RESID 5 (A): CA 55.398 55.398 55.457 -0.059 RESID 5 (A): CB 18.029 18.029 18.127 -0.098 RESID 5 (A): H 8.287 8.287 8.390 -0.103 RESID 6 (E): N 118.841 118.841 119.087 -0.246 RESID 6 (E): HA 4.062 4.062 3.992 0.070 RESID 6 (E): C 179.425 179.425 179.129 0.296 RESID 6 (E): CA 59.242 59.242 59.476 -0.234 RESID 6 (E): CB 29.217 29.217 29.715 -0.498 RESID 6 (E): H 7.805 7.805 7.661 0.144 RESID 7 (F): N 120.314 120.314 119.064 1.250 RESID 7 (F): HA 4.365 4.365 4.301 0.064 RESID 7 (F): C 178.168 178.168 178.128 0.040 RESID 7 (F): CA 61.400 61.400 61.710 -0.310 RESID 7 (F): CB 39.174 39.174 38.652 0.522 RESID 7 (F): H 7.950 7.950 8.015 -0.065 RESID 8 (K): N 119.370 119.370 119.249 0.121 RESID 8 (K): HA 3.807 3.807 3.780 0.027 RESID 8 (K): C 179.501 179.501 179.133 0.368 RESID 8 (K): CA 60.102 60.102 58.654 1.448 RESID 8 (K): CB 31.793 31.793 31.545 0.248 RESID 8 (K): H 8.214 8.214 8.237 -0.023 RESID 9 (Q): N 120.219 120.219 119.557 0.662 RESID 9 (Q): HA 4.075 4.075 3.973 0.102 RESID 9 (Q): C 178.818 178.818 178.418 0.400 RESID 9 (Q): CA 58.598 58.598 59.460 -0.862 RESID 9 (Q): CB 28.100 28.100 28.736 -0.636 RESID 9 (Q): H 7.859 7.859 8.103 -0.244 RESID 10 (R): N 122.005 122.005 119.593 2.412 RESID 10 (R): HA 4.053 4.053 3.885 0.168 RESID 10 (R): C 179.057 179.057 178.651 0.406 RESID 10 (R): CA 59.075 59.075 59.028 0.047 RESID 10 (R): CB 30.535 30.535 29.624 0.911 RESID 10 (R): H 8.135 8.135 8.030 0.105 RESID 11 (L): N 120.796 120.796 119.935 0.861 RESID 11 (L): HA 3.641 3.641 3.751 -0.110 RESID 11 (L): C 177.921 177.921 177.983 -0.062 RESID 11 (L): CA 57.226 57.226 57.641 -0.415 RESID 11 (L): CB 40.604 40.604 41.594 -0.990 RESID 11 (L): H 8.066 8.066 7.958 0.108 RESID 12 (A): N 121.596 121.596 121.485 0.111 RESID 12 (A): HA 4.013 4.013 3.888 0.125 RESID 12 (A): C 180.299 180.299 179.507 0.792 RESID 12 (A): CA 55.055 55.055 55.006 0.049 RESID 12 (A): CB 17.431 17.431 17.952 -0.521 RESID 12 (A): H 7.670 7.670 7.927 -0.257 RESID 13 (A): N 121.486 121.486 121.306 0.180 RESID 13 (A): HA 4.162 4.162 3.998 0.164 RESID 13 (A): C 180.732 180.732 179.497 1.235 RESID 13 (A): CA 54.881 54.881 54.872 0.009 RESID 13 (A): CB 17.816 17.816 18.445 -0.629 RESID 13 (A): H 7.601 7.601 7.876 -0.275 RESID 14 (I): N 121.912 121.912 118.399 3.513 RESID 14 (I): HA 3.674 3.674 3.086 0.588 RESID 14 (I): C 177.883 177.883 178.218 -0.335 RESID 14 (I): CA 65.821 65.821 65.123 0.698 RESID 14 (I): CB 38.078 38.078 37.208 0.870 RESID 14 (I): H 7.843 7.843 7.927 -0.084 RESID 15 (K): N 121.705 121.705 120.126 1.579 RESID 15 (K): HA 3.837 3.837 3.958 -0.121 RESID 15 (K): C 178.896 178.896 178.986 -0.090 RESID 15 (K): CA 60.438 60.438 60.269 0.169 RESID 15 (K): CB 32.117 32.117 32.352 -0.235 RESID 15 (K): H 8.439 8.439 8.130 0.309 RESID 16 (T): N 115.218 115.218 116.593 -1.375 RESID 16 (T): HA 3.919 3.919 4.048 -0.129 RESID 16 (T): C 176.872 176.872 177.069 -0.197 RESID 16 (T): CA 66.297 66.297 66.443 -0.146 RESID 16 (T): CB 69.045 69.045 68.317 0.728 RESID 16 (T): H 7.936 7.936 8.154 -0.218 RESID 17 (R): N 122.508 122.508 121.652 0.856 RESID 17 (R): HA 4.019 4.019 4.136 -0.117 RESID 17 (R): C 178.281 178.281 178.815 -0.534 RESID 17 (R): CA 58.970 58.970 59.644 -0.674 RESID 17 (R): CB 30.138 30.138 30.203 -0.065 RESID 17 (R): H 7.781 7.781 8.311 -0.530 RESID 18 (C): N 119.296 119.296 117.965 1.331 RESID 18 (C): HA 3.474 3.474 4.329 -0.855 RESID 18 (C): C 176.151 176.151 176.319 -0.168 RESID 18 (C): CA 61.355 61.355 61.728 -0.373 RESID 18 (C): CB 26.572 26.572 27.764 -1.192 RESID 18 (C): H 8.158 8.158 8.149 0.009 RESID 19 (Q): N 116.825 116.825 118.728 -1.903 RESID 19 (Q): HA 4.040 4.040 4.193 -0.153 RESID 19 (Q): C 176.178 176.178 177.833 -1.655 RESID 19 (Q): CA 57.379 57.379 58.419 -1.040 RESID 19 (Q): CB 28.284 28.284 29.050 -0.766 RESID 19 (Q): H 7.523 7.523 7.831 -0.308 RESID 20 (A): N 121.265 121.265 119.896 1.369 RESID 20 (A): HA 4.361 4.361 4.220 0.141 RESID 20 (A): C 177.491 177.491 177.876 -0.385 RESID 20 (A): CA 51.870 51.870 52.716 -0.846 RESID 20 (A): CB 19.191 19.191 19.513 -0.322 RESID 20 (A): H 7.322 7.322 7.847 -0.525 RESID 21 (L): N 120.570 120.570 116.235 4.335 RESID 21 (L): HA 4.030 4.030 3.863 0.167 RESID 21 (L): C 177.889 177.889 176.934 0.955 RESID 21 (L): CA 55.960 55.960 55.222 0.738 RESID 21 (L): CB 42.488 42.488 39.411 3.077 RESID 21 (L): H 7.200 7.200 7.916 -0.716 RESID 22 (G): N 109.881 109.881 104.183 5.698 RESID 22 (G): C 174.896 174.896 175.331 -0.435 RESID 22 (G): CA 45.562 45.562 44.728 0.834 RESID 22 (G): H 8.454 8.454 7.906 0.548 RESID 23 (G): N 107.014 107.014 109.735 -2.721 RESID 23 (G): C 174.347 174.347 174.242 0.105 RESID 23 (G): CA 45.514 45.514 45.736 -0.223 RESID 23 (G): H 7.759 7.759 8.189 -0.430 RESID 24 (S): N 116.572 116.572 113.538 3.034 RESID 24 (S): HA 4.519 4.519 4.503 0.016 RESID 24 (S): C 175.184 175.184 174.017 1.167 RESID 24 (S): CA 57.853 57.853 57.158 0.695 RESID 24 (S): CB 64.487 64.487 63.926 0.561 RESID 24 (S): H 8.096 8.096 7.740 0.356 RESID 25 (E): N 126.083 126.083 126.195 -0.112 RESID 25 (E): HA 3.853 3.853 4.022 -0.169 RESID 25 (E): C 178.773 178.773 176.911 1.862 RESID 25 (E): CA 59.974 59.974 58.932 1.042 RESID 25 (E): CB 29.182 29.182 29.133 0.049 RESID 25 (E): H 9.042 9.042 8.910 0.132 RESID 26 (A): N 121.614 121.614 121.532 0.082 RESID 26 (A): HA 4.147 4.147 4.292 -0.145 RESID 26 (A): C 180.987 180.987 179.789 1.198 RESID 26 (A): CA 54.991 54.991 53.904 1.087 RESID 26 (A): CB 18.099 18.099 18.591 -0.492 RESID 26 (A): H 8.514 8.514 7.832 0.681 RESID 27 (E): N 119.564 119.564 119.967 -0.403 RESID 27 (E): HA 4.111 4.111 3.984 0.127 RESID 27 (E): C 179.198 179.198 178.514 0.684 RESID 27 (E): CA 58.826 58.826 59.020 -0.194 RESID 27 (E): CB 29.958 29.958 28.810 1.148 RESID 27 (E): H 7.757 7.757 8.515 -0.758 RESID 28 (C): N 120.060 120.060 117.484 2.576 RESID 28 (C): HA 4.131 4.131 3.897 0.234 RESID 28 (C): C 176.521 176.521 176.631 -0.110 RESID 28 (C): CA 63.711 63.711 64.299 -0.588 RESID 28 (C): CB 26.601 26.601 26.917 -0.316 RESID 28 (C): H 8.145 8.145 7.853 0.292 RESID 29 (A): N 122.930 122.930 122.371 0.559 RESID 29 (A): HA 4.210 4.210 3.924 0.286 RESID 29 (A): C 179.659 179.659 178.864 0.795 RESID 29 (A): CA 54.894 54.894 55.196 -0.302 RESID 29 (A): CB 17.701 17.701 17.803 -0.102 RESID 29 (A): H 8.342 8.342 7.725 0.617 RESID 30 (A): N 121.235 121.235 121.210 0.025 RESID 30 (A): HA 4.225 4.225 4.069 0.156 RESID 30 (A): C 180.452 180.452 179.788 0.664 RESID 30 (A): CA 54.960 54.960 54.905 0.055 RESID 30 (A): CB 17.749 17.749 18.242 -0.493 RESID 30 (A): H 7.676 7.676 7.651 0.025 RESID 31 (F): N 121.297 121.297 118.582 2.715 RESID 31 (F): HA 4.341 4.341 4.128 0.213 RESID 31 (F): C 177.355 177.355 177.678 -0.323 RESID 31 (F): CA 61.019 61.019 60.330 0.689 RESID 31 (F): CB 39.314 39.314 38.523 0.791 RESID 31 (F): H 8.086 8.086 8.155 -0.069 RESID 32 (E): N 119.861 119.861 119.879 -0.018 RESID 32 (E): HA 3.784 3.784 3.871 -0.087 RESID 32 (E): C 178.906 178.906 179.022 -0.116 RESID 32 (E): CA 59.944 59.944 60.179 -0.235 RESID 32 (E): CB 28.943 28.943 29.435 -0.492 RESID 32 (E): H 8.417 8.417 8.238 0.179 RESID 33 (K): N 118.133 118.133 119.347 -1.214 RESID 33 (K): HA 4.044 4.044 3.957 0.087 RESID 33 (K): C 179.471 179.471 178.994 0.477 RESID 33 (K): CA 59.397 59.397 59.825 -0.429 RESID 33 (K): CB 32.231 32.231 32.334 -0.103 RESID 33 (K): H 7.491 7.491 7.911 -0.420 RESID 34 (E): N 121.763 121.763 119.425 2.338 RESID 34 (E): HA 4.117 4.117 3.974 0.143 RESID 34 (E): C 179.955 179.955 178.838 1.117 RESID 34 (E): CA 59.516 59.516 59.691 -0.176 RESID 34 (E): CB 29.463 29.463 29.407 0.056 RESID 34 (E): H 7.699 7.699 7.899 -0.200 RESID 35 (I): N 121.167 121.167 119.294 1.873 RESID 35 (I): HA 3.783 3.783 3.613 0.170 RESID 35 (I): C 177.219 177.219 178.118 -0.899 RESID 35 (I): CA 63.961 63.961 63.926 0.035 RESID 35 (I): CB 37.656 37.656 36.567 1.089 RESID 35 (I): H 8.120 8.120 8.023 0.097 RESID 36 (A): N 124.132 124.132 122.998 1.134 RESID 36 (A): HA 4.346 4.346 4.301 0.045 RESID 36 (A): C 180.915 180.915 179.786 1.129 RESID 36 (A): CA 55.004 55.004 55.037 -0.033 RESID 36 (A): CB 17.760 17.760 18.222 -0.462 RESID 36 (A): H 8.161 8.161 8.035 0.126 RESID 37 (A): N 121.980 121.980 120.958 1.022 RESID 37 (A): HA 4.190 4.190 4.127 0.063 RESID 37 (A): C 180.126 180.126 179.699 0.427 RESID 37 (A): CA 55.040 55.040 54.801 0.239 RESID 37 (A): CB 17.600 17.600 18.351 -0.751 RESID 37 (A): H 7.887 7.887 7.982 -0.095 RESID 38 (F): N 121.517 121.517 119.613 1.904 RESID 38 (F): HA 4.193 4.193 4.180 0.013 RESID 38 (F): C 177.044 177.044 177.936 -0.892 RESID 38 (F): CA 61.485 61.485 61.561 -0.076 RESID 38 (F): CB 39.077 39.077 39.123 -0.046 RESID 38 (F): H 7.751 7.751 8.255 -0.504 RESID 39 (E): N 118.815 118.815 117.776 1.039 RESID 39 (E): HA 3.638 3.638 3.891 -0.253 RESID 39 (E): C 179.591 179.591 178.868 0.723 RESID 39 (E): CA 60.421 60.421 59.652 0.769 RESID 39 (E): CB 29.862 29.862 29.094 0.768 RESID 39 (E): H 8.746 8.746 8.607 0.139 RESID 40 (S): N 115.384 115.384 115.602 -0.218 RESID 40 (S): HA 4.176 4.176 4.216 -0.040 RESID 40 (S): C 177.354 177.354 176.817 0.537 RESID 40 (S): CA 61.771 61.771 61.339 0.432 RESID 40 (S): CB 62.786 62.786 63.097 -0.311 RESID 40 (S): H 8.171 8.171 8.173 -0.002 RESID 41 (E): N 123.650 123.650 121.054 2.596 RESID 41 (E): HA 4.073 4.073 4.207 -0.134 RESID 41 (E): C 179.360 179.360 178.556 0.804 RESID 41 (E): CA 59.510 59.510 58.845 0.665 RESID 41 (E): CB 29.521 29.521 29.976 -0.455 RESID 41 (E): H 7.819 7.819 7.936 -0.117 RESID 42 (L): N 119.352 119.352 117.998 1.354 RESID 42 (L): HA 3.767 3.767 3.488 0.279 RESID 42 (L): C 179.152 179.152 178.344 0.808 RESID 42 (L): CA 56.964 56.964 57.221 -0.258 RESID 42 (L): CB 41.492 41.492 42.052 -0.560 RESID 42 (L): H 7.816 7.816 7.923 -0.107 RESID 43 (Q): N 118.423 118.423 117.282 1.141 RESID 43 (Q): HA 3.958 3.958 4.015 -0.057 RESID 43 (Q): C 177.081 177.081 177.326 -0.245 RESID 43 (Q): CA 58.165 58.165 57.970 0.195 RESID 43 (Q): CB 28.207 28.207 28.274 -0.067 RESID 43 (Q): H 7.785 7.785 8.119 -0.334 RESID 44 (A): N 120.300 120.300 120.507 -0.207 RESID 44 (A): HA 4.161 4.161 4.284 -0.123 RESID 44 (A): C 177.823 177.823 178.468 -0.645 RESID 44 (A): CA 53.156 53.156 53.295 -0.139 RESID 44 (A): CB 18.425 18.425 18.250 0.175 RESID 44 (A): H 7.380 7.380 7.605 -0.225 RESID 45 (Y): N 118.887 118.887 118.467 0.420 RESID 45 (Y): HA 4.373 4.373 4.158 0.215 RESID 45 (Y): C 176.018 176.018 176.282 -0.264 RESID 45 (Y): CA 58.749 58.749 59.488 -0.739 RESID 45 (Y): CB 38.797 38.797 38.316 0.480 RESID 45 (Y): H 7.438 7.438 7.479 -0.041 RESID 46 (K): N 124.177 124.177 115.542 8.635 RESID 46 (K): HA 4.186 4.186 4.008 0.178 RESID 46 (K): C 176.900 176.900 176.823 0.077 RESID 46 (K): CA 56.718 56.718 56.726 -0.008 RESID 46 (K): CB 32.774 32.774 30.442 2.332 RESID 46 (K): H 7.884 7.884 8.261 -0.377 RESID 47 (G): N 109.590 109.590 107.199 2.391 RESID 47 (G): C 174.029 174.029 174.102 -0.073 RESID 47 (G): CA 45.597 45.597 44.505 1.092 RESID 47 (G): H 7.662 7.662 8.633 -0.971 RESID 48 (K): N 120.521 120.521 118.599 1.922 RESID 48 (K): HA 3.921 3.921 3.859 0.062 RESID 48 (K): C 177.262 177.262 176.279 0.983 RESID 48 (K): CA 56.345 56.345 56.758 -0.413 RESID 48 (K): CB 32.878 32.878 31.309 1.569 RESID 48 (K): H 8.049 8.049 8.253 -0.204 RESID 49 (G): N 110.678 110.678 105.018 5.660 RESID 49 (G): C 173.842 173.842 174.308 -0.466 RESID 49 (G): CA 45.585 45.585 45.366 0.219 RESID 49 (G): H 8.604 8.604 8.420 0.184 RESID 50 (N): N 120.298 120.298 118.701 1.597 RESID 50 (N): HA 4.956 4.956 4.710 0.246 RESID 50 (N): C 177.904 177.904 175.529 2.375 RESID 50 (N): CA 51.649 51.649 52.207 -0.558 RESID 50 (N): CB 38.943 38.943 39.334 -0.391 RESID 50 (N): H 8.045 8.045 7.765 0.280 RESID 51 (P): HA 4.272 4.272 4.315 -0.043 RESID 51 (P): C 178.931 178.931 177.901 1.030 RESID 51 (P): CA 65.109 65.109 64.818 0.291 RESID 51 (P): CB 31.834 31.834 31.988 -0.154 RESID 52 (E): N 119.291 119.291 117.929 1.362 RESID 52 (E): HA 4.059 4.059 4.045 0.014 RESID 52 (E): C 178.805 178.805 178.464 0.341 RESID 52 (E): CA 59.173 59.173 59.407 -0.234 RESID 52 (E): CB 28.685 28.685 28.392 0.292 RESID 52 (E): H 8.344 8.344 8.670 -0.326 RESID 53 (V): N 120.013 120.013 118.576 1.437 RESID 53 (V): HA 3.502 3.502 3.896 -0.394 RESID 53 (V): C 177.587 177.587 178.000 -0.413 RESID 53 (V): CA 65.946 65.946 65.171 0.775 RESID 53 (V): CB 31.475 31.475 31.297 0.178 RESID 53 (V): H 7.304 7.304 7.478 -0.174 RESID 54 (E): N 119.848 119.848 121.359 -1.511 RESID 54 (E): HA 4.048 4.048 4.073 -0.025 RESID 54 (E): C 178.910 178.910 178.665 0.245 RESID 54 (E): CA 58.857 58.857 59.794 -0.937 RESID 54 (E): CB 28.699 28.699 29.053 -0.354 RESID 54 (E): H 7.820 7.820 7.406 0.414 RESID 55 (A): N 121.463 121.463 122.148 -0.685 RESID 55 (A): HA 4.145 4.145 4.190 -0.045 RESID 55 (A): C 180.920 180.920 179.835 1.085 RESID 55 (A): CA 55.259 55.259 55.245 0.014 RESID 55 (A): CB 17.800 17.800 18.495 -0.695 RESID 55 (A): H 7.701 7.701 7.916 -0.215 RESID 56 (L): N 120.343 120.343 118.726 1.617 RESID 56 (L): HA 4.145 4.145 3.944 0.201 RESID 56 (L): C 178.721 178.721 179.467 -0.746 RESID 56 (L): CA 57.899 57.899 58.029 -0.130 RESID 56 (L): CB 42.198 42.198 41.634 0.564 RESID 56 (L): H 7.656 7.656 7.666 -0.010 RESID 57 (R): N 119.950 119.950 118.403 1.547 RESID 57 (R): HA 3.821 3.821 4.066 -0.245 RESID 57 (R): C 179.667 179.667 178.844 0.823 RESID 57 (R): CA 60.187 60.187 58.542 1.645 RESID 57 (R): CB 29.185 29.185 29.512 -0.327 RESID 57 (R): H 8.350 8.350 8.180 0.170 RESID 58 (K): N 120.501 120.501 120.833 -0.332 RESID 58 (K): HA 4.030 4.030 4.054 -0.024 RESID 58 (K): C 179.448 179.448 179.054 0.394 RESID 58 (K): CA 59.578 59.578 59.545 0.033 RESID 58 (K): CB 32.369 32.369 32.224 0.145 RESID 58 (K): H 7.989 7.989 8.187 -0.198 RESID 59 (E): HA 4.144 4.144 3.947 0.197 RESID 59 (E): C 178.877 178.877 178.858 0.019 RESID 59 (E): CA 59.419 59.419 59.608 -0.188 RESID 59 (E): CB 29.233 29.233 29.505 -0.272 RESID 59 (E): H 7.891 7.891 8.122 -0.231 RESID 60 (A): N 122.069 122.069 121.807 0.262 RESID 60 (A): HA 3.936 3.936 3.955 -0.019 RESID 60 (A): C 178.379 178.379 179.641 -1.262 RESID 60 (A): CA 54.894 54.894 55.094 -0.200 RESID 60 (A): CB 17.528 17.528 18.089 -0.561 RESID 60 (A): H 8.480 8.480 8.111 0.369 RESID 61 (A): N 121.446 121.446 121.298 0.148 RESID 61 (A): HA 4.145 4.145 3.983 0.162 RESID 61 (A): C 178.579 178.579 179.406 -0.827 RESID 61 (A): CA 55.440 55.440 54.932 0.508 RESID 61 (A): CB 18.166 18.166 18.433 -0.267 RESID 61 (A): H 7.702 7.702 8.040 -0.338 RESID 62 (A): N 119.705 119.705 121.905 -2.200 RESID 62 (A): HA 4.032 4.032 4.136 -0.104 RESID 62 (A): C 180.829 180.829 179.739 1.090 RESID 62 (A): CA 54.795 54.795 54.868 -0.073 RESID 62 (A): CB 17.672 17.672 18.442 -0.770 RESID 62 (A): H 7.818 7.818 7.783 0.035 RESID 63 (I): N 121.021 121.021 119.399 1.622 RESID 63 (I): HA 3.851 3.851 3.643 0.208 RESID 63 (I): C 178.076 178.076 177.860 0.216 RESID 63 (I): CA 64.688 64.688 65.354 -0.666 RESID 63 (I): CB 37.955 37.955 37.483 0.472 RESID 63 (I): H 7.876 7.876 8.105 -0.229 RESID 64 (R): N 121.460 121.460 120.595 0.865 RESID 64 (R): HA 3.891 3.891 3.826 0.065 RESID 64 (R): C 178.617 178.617 177.997 0.620 RESID 64 (R): CA 60.327 60.327 59.819 0.508 RESID 64 (R): CB 29.322 29.322 29.770 -0.448 RESID 64 (R): H 8.023 8.023 8.180 -0.157 RESID 65 (D): N 119.343 119.343 119.426 -0.083 RESID 65 (D): HA 4.385 4.385 4.327 0.058 RESID 65 (D): C 178.827 178.827 178.754 0.073 RESID 65 (D): CA 57.313 57.313 57.307 0.006 RESID 65 (D): CB 40.363 40.363 40.028 0.335 RESID 65 (D): H 8.046 8.046 8.173 -0.127 RESID 66 (E): N 121.291 121.291 119.819 1.472 RESID 66 (E): HA 4.038 4.038 3.627 0.411 RESID 66 (E): C 178.410 178.410 178.547 -0.137 RESID 66 (E): CA 58.893 58.893 59.050 -0.157 RESID 66 (E): CB 29.476 29.476 29.363 0.113 RESID 66 (E): H 7.931 7.931 7.973 -0.042 RESID 67 (C): N 117.825 117.825 117.694 0.131 RESID 67 (C): HA 4.199 4.199 4.094 0.105 RESID 67 (C): C 176.095 176.095 177.109 -1.014 RESID 67 (C): CA 61.485 61.485 64.570 -3.086 RESID 67 (C): CB 27.011 27.011 27.277 -0.266 RESID 67 (C): H 8.009 8.009 8.109 -0.100 RESID 68 (Q): N 118.847 118.847 118.119 0.728 RESID 68 (Q): HA 4.117 4.117 4.074 0.043 RESID 68 (Q): C 177.110 177.110 177.589 -0.479 RESID 68 (Q): CA 57.454 57.454 58.338 -0.884 RESID 68 (Q): CB 28.348 28.348 28.535 -0.187 RESID 68 (Q): H 7.906 7.906 7.948 -0.042 RESID 69 (A): N 122.260 122.260 118.996 3.264 RESID 69 (A): HA 4.103 4.103 4.189 -0.086 RESID 69 (A): C 178.367 178.367 178.128 0.239 RESID 69 (A): CA 53.682 53.682 53.401 0.281 RESID 69 (A): CB 18.196 18.196 18.530 -0.334 RESID 69 (A): H 7.648 7.648 7.487 0.161 RESID 70 (Y): N 117.039 117.039 117.005 0.034 RESID 70 (Y): HA 4.410 4.410 4.571 -0.161 RESID 70 (Y): C 176.061 176.061 177.015 -0.954 RESID 70 (Y): CA 58.456 58.456 58.688 -0.232 RESID 70 (Y): CB 38.211 38.211 39.708 -1.497 RESID 70 (Y): H 7.541 7.541 7.244 0.297 RESID 71 (R): N 120.503 120.503 118.453 2.050 RESID 71 (R): HA 4.244 4.244 4.589 -0.345 RESID 71 (R): C 175.759 175.759 175.662 0.097 RESID 71 (R): CA 56.020 56.020 56.169 -0.149 RESID 71 (R): CB 30.629 30.629 30.619 0.010 RESID 71 (R): H 7.541 7.541 7.843 -0.302 RESID 72 (H): N 120.119 120.119 116.392 3.727 RESID 72 (H): HA 4.664 4.664 4.642 0.022 RESID 72 (H): C 173.738 173.738 173.115 0.623 RESID 72 (H): CA 55.393 55.393 56.541 -1.148 RESID 72 (H): CB 29.761 29.761 30.043 -0.282 RESID 72 (H): H 8.126 8.126 8.176 -0.050 N HA C CA CB H RESID 4 (W): -1.587 0.205 0.438 -1.260 0.618 0.335 RESID 5 (A): -0.553 -0.142 0.737 -0.059 -0.098 -0.103 RESID 6 (E): -0.246 0.070 0.296 -0.234 -0.498 0.144 RESID 7 (F): 1.250 0.064 0.040 -0.310 0.522 -0.065 RESID 8 (K): 0.121 0.027 0.368 1.448 0.248 -0.023 RESID 9 (Q): 0.662 0.102 0.400 -0.862 -0.636 -0.244 RESID 10 (R): 2.412 0.168 0.406 0.047 0.911 0.105 RESID 11 (L): 0.861 -0.110 -0.062 -0.415 -0.990 0.108 RESID 12 (A): 0.111 0.125 0.792 0.049 -0.521 -0.257 RESID 13 (A): 0.180 0.164 1.235 0.009 -0.629 -0.275 RESID 14 (I): 3.513 0.588 -0.335 0.698 0.870 -0.084 RESID 15 (K): 1.579 -0.121 -0.090 0.169 -0.235 0.309 RESID 16 (T): -1.375 -0.129 -0.197 -0.146 0.728 -0.218 RESID 17 (R): 0.856 -0.117 -0.534 -0.674 -0.065 -0.530 RESID 18 (C): 1.331 -0.855 -0.168 -0.373 -1.192 0.009 RESID 19 (Q): -1.903 -0.153 -1.655 -1.040 -0.766 -0.308 RESID 20 (A): 1.369 0.141 -0.385 -0.846 -0.322 -0.525 RESID 21 (L): 4.335 0.167 0.955 0.738 3.077 -0.716 RESID 22 (G): 5.698 ----- -0.435 0.834 ----- 0.548 RESID 23 (G): -2.721 ----- 0.105 -0.223 ----- -0.430 RESID 24 (S): 3.034 0.016 1.167 0.695 0.561 0.356 RESID 25 (E): -0.112 -0.169 1.862 1.042 0.049 0.132 RESID 26 (A): 0.082 -0.145 1.198 1.087 -0.492 0.681 RESID 27 (E): -0.403 0.127 0.684 -0.194 1.148 -0.758 RESID 28 (C): 2.576 0.234 -0.110 -0.588 -0.316 0.292 RESID 29 (A): 0.559 0.286 0.795 -0.302 -0.102 0.617 RESID 30 (A): 0.025 0.156 0.664 0.055 -0.493 0.025 RESID 31 (F): 2.715 0.213 -0.323 0.689 0.791 -0.069 RESID 32 (E): -0.018 -0.087 -0.116 -0.235 -0.492 0.179 RESID 33 (K): -1.214 0.087 0.477 -0.429 -0.103 -0.420 RESID 34 (E): 2.338 0.143 1.117 -0.176 0.056 -0.200 RESID 35 (I): 1.873 0.170 -0.899 0.035 1.089 0.097 RESID 36 (A): 1.134 0.045 1.129 -0.033 -0.462 0.126 RESID 37 (A): 1.022 0.063 0.427 0.239 -0.751 -0.095 RESID 38 (F): 1.904 0.013 -0.892 -0.076 -0.046 -0.504 RESID 39 (E): 1.039 -0.253 0.723 0.769 0.768 0.139 RESID 40 (S): -0.218 -0.040 0.537 0.432 -0.311 -0.002 RESID 41 (E): 2.596 -0.134 0.804 0.665 -0.455 -0.117 RESID 42 (L): 1.354 0.279 0.808 -0.258 -0.560 -0.107 RESID 43 (Q): 1.141 -0.057 -0.245 0.195 -0.067 -0.334 RESID 44 (A): -0.207 -0.123 -0.645 -0.139 0.175 -0.225 RESID 45 (Y): 0.420 0.215 -0.264 -0.739 0.480 -0.041 RESID 46 (K): 8.635 0.178 0.077 -0.008 2.332 -0.377 RESID 47 (G): 2.391 ----- -0.073 1.092 ----- -0.971 RESID 48 (K): 1.922 0.062 0.983 -0.413 1.569 -0.204 RESID 49 (G): 5.660 ----- -0.466 0.219 ----- 0.184 RESID 50 (N): 1.597 0.246 2.375 -0.558 -0.391 0.280 RESID 51 (P): ----- -0.043 1.030 0.291 -0.154 ----- RESID 52 (E): 1.362 0.014 0.341 -0.234 0.292 -0.326 RESID 53 (V): 1.437 -0.394 -0.413 0.775 0.178 -0.174 RESID 54 (E): -1.511 -0.025 0.245 -0.937 -0.354 0.414 RESID 55 (A): -0.685 -0.045 1.085 0.014 -0.695 -0.215 RESID 56 (L): 1.617 0.201 -0.746 -0.130 0.564 -0.010 RESID 57 (R): 1.547 -0.245 0.823 1.645 -0.327 0.170 RESID 58 (K): -0.332 -0.024 0.394 0.033 0.145 -0.198 RESID 59 (E): ----- 0.197 0.019 -0.188 -0.272 -0.231 RESID 60 (A): 0.262 -0.019 -1.262 -0.200 -0.561 0.369 RESID 61 (A): 0.148 0.162 -0.827 0.508 -0.267 -0.338 RESID 62 (A): -2.200 -0.104 1.090 -0.073 -0.770 0.035 RESID 63 (I): 1.622 0.208 0.216 -0.666 0.472 -0.229 RESID 64 (R): 0.865 0.065 0.620 0.508 -0.448 -0.157 RESID 65 (D): -0.083 0.058 0.073 0.006 0.335 -0.127 RESID 66 (E): 1.472 0.411 -0.137 -0.157 0.113 -0.042 RESID 67 (C): 0.131 0.105 -1.014 -3.086 -0.266 -0.100 RESID 68 (Q): 0.728 0.043 -0.479 -0.884 -0.187 -0.042 RESID 69 (A): 3.264 -0.086 0.239 0.281 -0.334 0.161 RESID 70 (Y): 0.034 -0.161 -0.954 -0.232 -1.497 0.297 RESID 71 (R): 2.050 -0.345 0.097 -0.149 0.010 -0.302 RESID 72 (H): 3.727 0.022 0.623 -1.148 -0.282 -0.050 DATA CS_STAT_INFO N RMS: 2.173 ppm Count: 67 Average Difference: -1.092 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.219 ppm Count: 74 Average Difference: -0.048 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.760 ppm Count: 70 Average Difference: -0.213 +/- 0.735 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 70 Average Difference: 0.132 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 0.797 ppm Count: 66 Average Difference: 0.024 +/- 0.802 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 68 Average Difference: 0.068 +/- 0.312 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.797 -0.435 RESID 3 (S): C 176.187 176.187 174.661 1.526 RESID 3 (S): CA 55.064 55.064 57.373 -2.309 RESID 3 (S): CB 61.154 61.154 63.152 -1.998 RESID 4 (W): N 122.487 122.487 124.507 -2.020 RESID 4 (W): HA 4.532 4.532 4.422 0.110 RESID 4 (W): C 177.481 177.481 176.208 1.273 RESID 4 (W): CA 59.541 59.541 61.530 -1.989 RESID 4 (W): CB 29.557 29.557 29.892 -0.335 RESID 4 (W): H 8.287 8.287 7.686 0.601 RESID 5 (A): N 121.306 121.306 121.390 -0.084 RESID 5 (A): HA 3.882 3.882 4.024 -0.142 RESID 5 (A): C 180.462 180.462 179.722 0.740 RESID 5 (A): CA 55.398 55.398 55.750 -0.352 RESID 5 (A): CB 18.029 18.029 17.936 0.093 RESID 5 (A): H 8.287 8.287 8.682 -0.395 RESID 6 (E): N 118.841 118.841 119.123 -0.282 RESID 6 (E): HA 4.062 4.062 3.992 0.070 RESID 6 (E): C 179.425 179.425 179.026 0.399 RESID 6 (E): CA 59.242 59.242 59.312 -0.070 RESID 6 (E): CB 29.217 29.217 29.463 -0.246 RESID 6 (E): H 7.805 7.805 8.406 -0.601 RESID 7 (F): N 120.314 120.314 118.912 1.402 RESID 7 (F): HA 4.365 4.365 4.200 0.165 RESID 7 (F): C 178.168 178.168 177.810 0.358 RESID 7 (F): CA 61.400 61.400 61.809 -0.409 RESID 7 (F): CB 39.174 39.174 38.871 0.303 RESID 7 (F): H 7.950 7.950 7.686 0.264 RESID 8 (K): N 119.370 119.370 119.288 0.082 RESID 8 (K): HA 3.807 3.807 3.815 -0.008 RESID 8 (K): C 179.501 179.501 178.853 0.648 RESID 8 (K): CA 60.102 60.102 59.664 0.438 RESID 8 (K): CB 31.793 31.793 32.085 -0.292 RESID 8 (K): H 8.214 8.214 8.157 0.057 RESID 9 (Q): N 120.219 120.219 118.775 1.444 RESID 9 (Q): HA 4.075 4.075 3.958 0.117 RESID 9 (Q): C 178.818 178.818 178.542 0.276 RESID 9 (Q): CA 58.598 58.598 59.377 -0.779 RESID 9 (Q): CB 28.100 28.100 28.788 -0.688 RESID 9 (Q): H 7.859 7.859 8.078 -0.219 RESID 10 (R): N 122.005 122.005 119.808 2.197 RESID 10 (R): HA 4.053 4.053 3.887 0.166 RESID 10 (R): C 179.057 179.057 178.899 0.158 RESID 10 (R): CA 59.075 59.075 59.449 -0.374 RESID 10 (R): CB 30.535 30.535 29.768 0.767 RESID 10 (R): H 8.135 8.135 8.007 0.128 RESID 11 (L): N 120.796 120.796 119.662 1.134 RESID 11 (L): HA 3.641 3.641 3.777 -0.136 RESID 11 (L): C 177.921 177.921 178.414 -0.493 RESID 11 (L): CA 57.226 57.226 57.773 -0.547 RESID 11 (L): CB 40.604 40.604 41.467 -0.863 RESID 11 (L): H 8.066 8.066 8.067 -0.001 RESID 12 (A): N 121.596 121.596 121.564 0.032 RESID 12 (A): HA 4.013 4.013 3.904 0.109 RESID 12 (A): C 180.299 180.299 179.495 0.804 RESID 12 (A): CA 55.055 55.055 55.271 -0.216 RESID 12 (A): CB 17.431 17.431 17.903 -0.472 RESID 12 (A): H 7.670 7.670 8.087 -0.417 RESID 13 (A): N 121.486 121.486 121.433 0.053 RESID 13 (A): HA 4.162 4.162 4.020 0.142 RESID 13 (A): C 180.732 180.732 179.529 1.203 RESID 13 (A): CA 54.881 54.881 54.858 0.023 RESID 13 (A): CB 17.816 17.816 18.445 -0.628 RESID 13 (A): H 7.601 7.601 7.850 -0.249 RESID 14 (I): N 121.912 121.912 118.411 3.501 RESID 14 (I): HA 3.674 3.674 3.011 0.663 RESID 14 (I): C 177.883 177.883 178.044 -0.161 RESID 14 (I): CA 65.821 65.821 65.239 0.582 RESID 14 (I): CB 38.078 38.078 37.196 0.882 RESID 14 (I): H 7.843 7.843 8.000 -0.157 RESID 15 (K): N 121.705 121.705 120.528 1.177 RESID 15 (K): HA 3.837 3.837 4.068 -0.231 RESID 15 (K): C 178.896 178.896 179.116 -0.220 RESID 15 (K): CA 60.438 60.438 60.244 0.194 RESID 15 (K): CB 32.117 32.117 32.468 -0.350 RESID 15 (K): H 8.439 8.439 8.189 0.250 RESID 16 (T): N 115.218 115.218 116.959 -1.741 RESID 16 (T): HA 3.919 3.919 3.984 -0.065 RESID 16 (T): C 176.872 176.872 177.007 -0.135 RESID 16 (T): CA 66.297 66.297 67.312 -1.015 RESID 16 (T): CB 69.045 69.045 68.646 0.399 RESID 16 (T): H 7.936 7.936 8.199 -0.263 RESID 17 (R): N 122.508 122.508 121.423 1.085 RESID 17 (R): HA 4.019 4.019 4.131 -0.112 RESID 17 (R): C 178.281 178.281 178.706 -0.425 RESID 17 (R): CA 58.970 58.970 59.521 -0.551 RESID 17 (R): CB 30.138 30.138 30.096 0.042 RESID 17 (R): H 7.781 7.781 8.267 -0.486 RESID 18 (C): N 119.296 119.296 117.797 1.499 RESID 18 (C): HA 3.474 3.474 4.295 -0.821 RESID 18 (C): C 176.151 176.151 176.312 -0.161 RESID 18 (C): CA 61.355 61.355 61.777 -0.422 RESID 18 (C): CB 26.572 26.572 27.594 -1.022 RESID 18 (C): H 8.158 8.158 8.162 -0.004 RESID 19 (Q): N 116.825 116.825 118.136 -1.311 RESID 19 (Q): HA 4.040 4.040 4.240 -0.200 RESID 19 (Q): C 176.178 176.178 177.807 -1.629 RESID 19 (Q): CA 57.379 57.379 58.529 -1.150 RESID 19 (Q): CB 28.284 28.284 29.122 -0.838 RESID 19 (Q): H 7.523 7.523 7.892 -0.369 RESID 20 (A): N 121.265 121.265 119.807 1.458 RESID 20 (A): HA 4.361 4.361 4.246 0.115 RESID 20 (A): C 177.491 177.491 177.929 -0.438 RESID 20 (A): CA 51.870 51.870 52.731 -0.861 RESID 20 (A): CB 19.191 19.191 19.667 -0.476 RESID 20 (A): H 7.322 7.322 7.845 -0.523 RESID 21 (L): N 120.570 120.570 116.580 3.990 RESID 21 (L): HA 4.030 4.030 3.900 0.130 RESID 21 (L): C 177.889 177.889 177.041 0.848 RESID 21 (L): CA 55.960 55.960 55.249 0.711 RESID 21 (L): CB 42.488 42.488 39.252 3.236 RESID 21 (L): H 7.200 7.200 7.810 -0.610 RESID 22 (G): N 109.881 109.881 104.189 5.692 RESID 22 (G): C 174.896 174.896 175.347 -0.451 RESID 22 (G): CA 45.562 45.562 44.569 0.993 RESID 22 (G): H 8.454 8.454 7.984 0.470 RESID 23 (G): N 107.014 107.014 109.765 -2.751 RESID 23 (G): C 174.347 174.347 174.200 0.147 RESID 23 (G): CA 45.514 45.514 45.806 -0.292 RESID 23 (G): H 7.759 7.759 8.157 -0.398 RESID 24 (S): N 116.572 116.572 113.391 3.181 RESID 24 (S): HA 4.519 4.519 4.497 0.022 RESID 24 (S): C 175.184 175.184 173.761 1.423 RESID 24 (S): CA 57.853 57.853 57.824 0.029 RESID 24 (S): CB 64.487 64.487 64.596 -0.109 RESID 24 (S): H 8.096 8.096 7.775 0.321 RESID 25 (E): N 126.083 126.083 126.299 -0.216 RESID 25 (E): HA 3.853 3.853 3.998 -0.145 RESID 25 (E): C 178.773 178.773 176.986 1.787 RESID 25 (E): CA 59.974 59.974 59.202 0.772 RESID 25 (E): CB 29.182 29.182 29.249 -0.067 RESID 25 (E): H 9.042 9.042 8.766 0.276 RESID 26 (A): N 121.614 121.614 121.704 -0.090 RESID 26 (A): HA 4.147 4.147 4.323 -0.176 RESID 26 (A): C 180.987 180.987 179.530 1.457 RESID 26 (A): CA 54.991 54.991 53.633 1.358 RESID 26 (A): CB 18.099 18.099 18.460 -0.361 RESID 26 (A): H 8.514 8.514 7.944 0.570 RESID 27 (E): N 119.564 119.564 120.173 -0.609 RESID 27 (E): HA 4.111 4.111 3.952 0.159 RESID 27 (E): C 179.198 179.198 178.650 0.548 RESID 27 (E): CA 58.826 58.826 59.135 -0.309 RESID 27 (E): CB 29.958 29.958 29.031 0.927 RESID 27 (E): H 7.757 7.757 8.549 -0.792 RESID 28 (C): N 120.060 120.060 117.378 2.682 RESID 28 (C): HA 4.131 4.131 3.903 0.228 RESID 28 (C): C 176.521 176.521 176.882 -0.361 RESID 28 (C): CA 63.711 63.711 63.908 -0.197 RESID 28 (C): CB 26.601 26.601 26.762 -0.161 RESID 28 (C): H 8.145 8.145 7.770 0.375 RESID 29 (A): N 122.930 122.930 122.423 0.507 RESID 29 (A): HA 4.210 4.210 3.964 0.246 RESID 29 (A): C 179.659 179.659 179.028 0.631 RESID 29 (A): CA 54.894 54.894 55.295 -0.401 RESID 29 (A): CB 17.701 17.701 17.983 -0.282 RESID 29 (A): H 8.342 8.342 7.888 0.454 RESID 30 (A): N 121.235 121.235 121.149 0.086 RESID 30 (A): HA 4.225 4.225 4.078 0.147 RESID 30 (A): C 180.452 180.452 179.802 0.650 RESID 30 (A): CA 54.960 54.960 54.881 0.079 RESID 30 (A): CB 17.749 17.749 18.238 -0.488 RESID 30 (A): H 7.676 7.676 7.699 -0.023 RESID 31 (F): N 121.297 121.297 119.164 2.133 RESID 31 (F): HA 4.341 4.341 4.158 0.183 RESID 31 (F): C 177.355 177.355 177.838 -0.483 RESID 31 (F): CA 61.019 61.019 60.100 0.919 RESID 31 (F): CB 39.314 39.314 38.532 0.781 RESID 31 (F): H 8.086 8.086 8.161 -0.075 RESID 32 (E): N 119.861 119.861 120.112 -0.251 RESID 32 (E): HA 3.784 3.784 3.893 -0.109 RESID 32 (E): C 178.906 178.906 178.814 0.092 RESID 32 (E): CA 59.944 59.944 60.036 -0.092 RESID 32 (E): CB 28.943 28.943 29.471 -0.528 RESID 32 (E): H 8.417 8.417 8.314 0.103 RESID 33 (K): N 118.133 118.133 119.243 -1.110 RESID 33 (K): HA 4.044 4.044 3.925 0.119 RESID 33 (K): C 179.471 179.471 178.908 0.563 RESID 33 (K): CA 59.397 59.397 60.006 -0.609 RESID 33 (K): CB 32.231 32.231 32.364 -0.133 RESID 33 (K): H 7.491 7.491 7.885 -0.394 RESID 34 (E): N 121.763 121.763 119.821 1.942 RESID 34 (E): HA 4.117 4.117 3.976 0.141 RESID 34 (E): C 179.955 179.955 179.151 0.804 RESID 34 (E): CA 59.516 59.516 59.465 0.051 RESID 34 (E): CB 29.463 29.463 29.492 -0.029 RESID 34 (E): H 7.699 7.699 7.922 -0.223 RESID 35 (I): N 121.167 121.167 119.266 1.901 RESID 35 (I): HA 3.783 3.783 3.609 0.174 RESID 35 (I): C 177.219 177.219 178.087 -0.868 RESID 35 (I): CA 63.961 63.961 63.969 -0.008 RESID 35 (I): CB 37.656 37.656 36.681 0.975 RESID 35 (I): H 8.120 8.120 7.993 0.127 RESID 36 (A): N 124.132 124.132 123.048 1.084 RESID 36 (A): HA 4.346 4.346 4.246 0.100 RESID 36 (A): C 180.915 180.915 179.764 1.151 RESID 36 (A): CA 55.004 55.004 55.074 -0.070 RESID 36 (A): CB 17.760 17.760 18.229 -0.469 RESID 36 (A): H 8.161 8.161 8.071 0.090 RESID 37 (A): N 121.980 121.980 121.098 0.882 RESID 37 (A): HA 4.190 4.190 4.237 -0.047 RESID 37 (A): C 180.126 180.126 179.836 0.290 RESID 37 (A): CA 55.040 55.040 54.414 0.626 RESID 37 (A): CB 17.600 17.600 18.479 -0.879 RESID 37 (A): H 7.887 7.887 7.988 -0.101 RESID 38 (F): N 121.517 121.517 119.467 2.050 RESID 38 (F): HA 4.193 4.193 4.198 -0.005 RESID 38 (F): C 177.044 177.044 177.773 -0.729 RESID 38 (F): CA 61.485 61.485 62.016 -0.531 RESID 38 (F): CB 39.077 39.077 38.991 0.086 RESID 38 (F): H 7.751 7.751 8.303 -0.552 RESID 39 (E): N 118.815 118.815 118.333 0.482 RESID 39 (E): HA 3.638 3.638 3.946 -0.308 RESID 39 (E): C 179.591 179.591 178.881 0.710 RESID 39 (E): CA 60.421 60.421 59.577 0.844 RESID 39 (E): CB 29.862 29.862 29.217 0.645 RESID 39 (E): H 8.746 8.746 8.577 0.169 RESID 40 (S): N 115.384 115.384 115.527 -0.143 RESID 40 (S): HA 4.176 4.176 4.216 -0.040 RESID 40 (S): C 177.354 177.354 177.058 0.296 RESID 40 (S): CA 61.771 61.771 61.158 0.612 RESID 40 (S): CB 62.786 62.786 63.139 -0.353 RESID 40 (S): H 8.171 8.171 8.187 -0.016 RESID 41 (E): N 123.650 123.650 121.212 2.438 RESID 41 (E): HA 4.073 4.073 4.139 -0.066 RESID 41 (E): C 179.360 179.360 178.021 1.339 RESID 41 (E): CA 59.510 59.510 58.329 1.181 RESID 41 (E): CB 29.521 29.521 29.929 -0.408 RESID 41 (E): H 7.819 7.819 7.979 -0.160 RESID 42 (L): N 119.352 119.352 117.952 1.400 RESID 42 (L): HA 3.767 3.767 4.223 -0.456 RESID 42 (L): C 179.152 179.152 178.517 0.635 RESID 42 (L): CA 56.964 56.964 56.694 0.270 RESID 42 (L): CB 41.492 41.492 42.478 -0.986 RESID 42 (L): H 7.816 7.816 7.930 -0.114 RESID 43 (Q): N 118.423 118.423 118.269 0.154 RESID 43 (Q): HA 3.958 3.958 4.163 -0.205 RESID 43 (Q): C 177.081 177.081 176.930 0.151 RESID 43 (Q): CA 58.165 58.165 57.804 0.361 RESID 43 (Q): CB 28.207 28.207 28.318 -0.111 RESID 43 (Q): H 7.785 7.785 8.078 -0.293 RESID 44 (A): N 120.300 120.300 120.490 -0.190 RESID 44 (A): HA 4.161 4.161 4.161 -0.000 RESID 44 (A): C 177.823 177.823 178.605 -0.782 RESID 44 (A): CA 53.156 53.156 53.002 0.154 RESID 44 (A): CB 18.425 18.425 18.623 -0.198 RESID 44 (A): H 7.380 7.380 7.727 -0.347 RESID 45 (Y): N 118.887 118.887 119.157 -0.270 RESID 45 (Y): HA 4.373 4.373 4.069 0.304 RESID 45 (Y): C 176.018 176.018 177.316 -1.298 RESID 45 (Y): CA 58.749 58.749 61.260 -2.511 RESID 45 (Y): CB 38.797 38.797 38.611 0.186 RESID 45 (Y): H 7.438 7.438 7.406 0.032 RESID 46 (K): N 124.177 124.177 114.083 10.094 RESID 46 (K): HA 4.186 4.186 4.264 -0.078 RESID 46 (K): C 176.900 176.900 177.367 -0.467 RESID 46 (K): CA 56.718 56.718 56.612 0.106 RESID 46 (K): CB 32.774 32.774 33.475 -0.701 RESID 46 (K): H 7.884 7.884 7.971 -0.087 RESID 47 (G): N 109.590 109.590 108.211 1.379 RESID 47 (G): C 174.029 174.029 175.060 -1.031 RESID 47 (G): CA 45.597 45.597 46.761 -1.165 RESID 47 (G): H 7.662 7.662 9.180 -1.518 RESID 48 (K): N 120.521 120.521 121.981 -1.460 RESID 48 (K): HA 3.921 3.921 4.161 -0.240 RESID 48 (K): C 177.262 177.262 178.704 -1.442 RESID 48 (K): CA 56.345 56.345 58.817 -2.472 RESID 48 (K): CB 32.878 32.878 32.149 0.729 RESID 48 (K): H 8.049 8.049 7.531 0.518 RESID 49 (G): N 110.678 110.678 106.359 4.319 RESID 49 (G): C 173.842 173.842 173.995 -0.153 RESID 49 (G): CA 45.585 45.585 45.956 -0.371 RESID 49 (G): H 8.604 8.604 8.295 0.309 RESID 50 (N): N 120.298 120.298 116.068 4.230 RESID 50 (N): HA 4.956 4.956 4.979 -0.023 RESID 50 (N): C 177.904 177.904 174.123 3.781 RESID 50 (N): CA 51.649 51.649 50.189 1.460 RESID 50 (N): CB 38.943 38.943 38.167 0.776 RESID 50 (N): H 8.045 8.045 7.899 0.146 RESID 51 (P): HA 4.272 4.272 4.479 -0.207 RESID 51 (P): C 178.931 178.931 178.133 0.798 RESID 51 (P): CA 65.109 65.109 64.315 0.794 RESID 51 (P): CB 31.834 31.834 32.003 -0.169 RESID 52 (E): N 119.291 119.291 118.421 0.870 RESID 52 (E): HA 4.059 4.059 3.985 0.074 RESID 52 (E): C 178.805 178.805 178.000 0.805 RESID 52 (E): CA 59.173 59.173 59.035 0.138 RESID 52 (E): CB 28.685 28.685 27.725 0.960 RESID 52 (E): H 8.344 8.344 8.583 -0.239 RESID 53 (V): N 120.013 120.013 120.621 -0.608 RESID 53 (V): HA 3.502 3.502 3.926 -0.424 RESID 53 (V): C 177.587 177.587 177.546 0.041 RESID 53 (V): CA 65.946 65.946 64.592 1.354 RESID 53 (V): CB 31.475 31.475 30.575 0.900 RESID 53 (V): H 7.304 7.304 7.581 -0.277 RESID 54 (E): N 119.848 119.848 120.767 -0.919 RESID 54 (E): HA 4.048 4.048 3.949 0.099 RESID 54 (E): C 178.910 178.910 178.584 0.326 RESID 54 (E): CA 58.857 58.857 59.789 -0.932 RESID 54 (E): CB 28.699 28.699 28.861 -0.162 RESID 54 (E): H 7.820 7.820 8.584 -0.764 RESID 55 (A): N 121.463 121.463 122.582 -1.119 RESID 55 (A): HA 4.145 4.145 4.195 -0.050 RESID 55 (A): C 180.920 180.920 179.706 1.214 RESID 55 (A): CA 55.259 55.259 54.981 0.278 RESID 55 (A): CB 17.800 17.800 18.492 -0.692 RESID 55 (A): H 7.701 7.701 7.925 -0.224 RESID 56 (L): N 120.343 120.343 120.185 0.158 RESID 56 (L): HA 4.145 4.145 3.948 0.197 RESID 56 (L): C 178.721 178.721 178.857 -0.136 RESID 56 (L): CA 57.899 57.899 57.850 0.049 RESID 56 (L): CB 42.198 42.198 41.275 0.923 RESID 56 (L): H 7.656 7.656 7.933 -0.277 RESID 57 (R): N 119.950 119.950 119.222 0.728 RESID 57 (R): HA 3.821 3.821 3.915 -0.094 RESID 57 (R): C 179.667 179.667 178.425 1.242 RESID 57 (R): CA 60.187 60.187 59.412 0.775 RESID 57 (R): CB 29.185 29.185 29.859 -0.674 RESID 57 (R): H 8.350 8.350 8.696 -0.346 RESID 58 (K): N 120.501 120.501 119.860 0.641 RESID 58 (K): HA 4.030 4.030 4.020 0.010 RESID 58 (K): C 179.448 179.448 179.107 0.341 RESID 58 (K): CA 59.578 59.578 59.786 -0.208 RESID 58 (K): CB 32.369 32.369 32.139 0.230 RESID 58 (K): H 7.989 7.989 8.012 -0.023 RESID 59 (E): HA 4.144 4.144 3.991 0.153 RESID 59 (E): C 178.877 178.877 179.029 -0.152 RESID 59 (E): CA 59.419 59.419 59.274 0.145 RESID 59 (E): CB 29.233 29.233 29.244 -0.011 RESID 59 (E): H 7.891 7.891 8.083 -0.192 RESID 60 (A): N 122.069 122.069 121.699 0.370 RESID 60 (A): HA 3.936 3.936 3.979 -0.043 RESID 60 (A): C 178.379 178.379 179.706 -1.327 RESID 60 (A): CA 54.894 54.894 55.213 -0.319 RESID 60 (A): CB 17.528 17.528 18.187 -0.659 RESID 60 (A): H 8.480 8.480 8.078 0.402 RESID 61 (A): N 121.446 121.446 121.018 0.428 RESID 61 (A): HA 4.145 4.145 3.941 0.204 RESID 61 (A): C 178.579 178.579 179.262 -0.683 RESID 61 (A): CA 55.440 55.440 54.862 0.578 RESID 61 (A): CB 18.166 18.166 18.431 -0.265 RESID 61 (A): H 7.702 7.702 8.038 -0.336 RESID 62 (A): N 119.705 119.705 121.810 -2.105 RESID 62 (A): HA 4.032 4.032 4.003 0.029 RESID 62 (A): C 180.829 180.829 179.672 1.157 RESID 62 (A): CA 54.795 54.795 54.880 -0.085 RESID 62 (A): CB 17.672 17.672 18.477 -0.805 RESID 62 (A): H 7.818 7.818 7.775 0.043 RESID 63 (I): N 121.021 121.021 119.675 1.346 RESID 63 (I): HA 3.851 3.851 4.060 -0.209 RESID 63 (I): C 178.076 178.076 177.999 0.077 RESID 63 (I): CA 64.688 64.688 65.453 -0.765 RESID 63 (I): CB 37.955 37.955 37.561 0.394 RESID 63 (I): H 7.876 7.876 8.063 -0.187 RESID 64 (R): N 121.460 121.460 120.834 0.626 RESID 64 (R): HA 3.891 3.891 3.996 -0.105 RESID 64 (R): C 178.617 178.617 178.435 0.182 RESID 64 (R): CA 60.327 60.327 59.860 0.467 RESID 64 (R): CB 29.322 29.322 29.933 -0.611 RESID 64 (R): H 8.023 8.023 8.092 -0.069 RESID 65 (D): N 119.343 119.343 119.170 0.173 RESID 65 (D): HA 4.385 4.385 4.314 0.071 RESID 65 (D): C 178.827 178.827 178.727 0.100 RESID 65 (D): CA 57.313 57.313 57.440 -0.127 RESID 65 (D): CB 40.363 40.363 40.319 0.044 RESID 65 (D): H 8.046 8.046 8.134 -0.088 RESID 66 (E): N 121.291 121.291 120.353 0.938 RESID 66 (E): HA 4.038 4.038 3.644 0.394 RESID 66 (E): C 178.410 178.410 178.539 -0.129 RESID 66 (E): CA 58.893 58.893 58.969 -0.076 RESID 66 (E): CB 29.476 29.476 29.383 0.093 RESID 66 (E): H 7.931 7.931 7.940 -0.009 RESID 67 (C): N 117.825 117.825 117.687 0.138 RESID 67 (C): HA 4.199 4.199 4.051 0.148 RESID 67 (C): C 176.095 176.095 176.944 -0.849 RESID 67 (C): CA 61.485 61.485 64.505 -3.020 RESID 67 (C): CB 27.011 27.011 27.611 -0.600 RESID 67 (C): H 8.009 8.009 8.037 -0.028 RESID 68 (Q): N 118.847 118.847 118.038 0.809 RESID 68 (Q): HA 4.117 4.117 4.060 0.057 RESID 68 (Q): C 177.110 177.110 177.174 -0.064 RESID 68 (Q): CA 57.454 57.454 58.452 -0.998 RESID 68 (Q): CB 28.348 28.348 28.488 -0.140 RESID 68 (Q): H 7.906 7.906 7.893 0.013 RESID 69 (A): N 122.260 122.260 119.016 3.244 RESID 69 (A): HA 4.103 4.103 4.185 -0.082 RESID 69 (A): C 178.367 178.367 178.143 0.224 RESID 69 (A): CA 53.682 53.682 53.453 0.230 RESID 69 (A): CB 18.196 18.196 18.453 -0.257 RESID 69 (A): H 7.648 7.648 7.495 0.153 RESID 70 (Y): N 117.039 117.039 117.881 -0.842 RESID 70 (Y): HA 4.410 4.410 4.512 -0.102 RESID 70 (Y): C 176.061 176.061 177.100 -1.039 RESID 70 (Y): CA 58.456 58.456 58.845 -0.389 RESID 70 (Y): CB 38.211 38.211 39.480 -1.269 RESID 70 (Y): H 7.541 7.541 7.316 0.225 RESID 71 (R): N 120.503 120.503 116.736 3.767 RESID 71 (R): HA 4.244 4.244 4.618 -0.374 RESID 71 (R): C 175.759 175.759 175.812 -0.053 RESID 71 (R): CA 56.020 56.020 55.934 0.086 RESID 71 (R): CB 30.629 30.629 30.662 -0.033 RESID 71 (R): H 7.541 7.541 7.737 -0.196 RESID 72 (H): N 120.119 120.119 116.102 4.017 RESID 72 (H): HA 4.664 4.664 4.573 0.091 RESID 72 (H): C 173.738 173.738 173.369 0.369 RESID 72 (H): CA 55.393 55.393 56.451 -1.058 RESID 72 (H): CB 29.761 29.761 29.620 0.141 RESID 72 (H): H 8.126 8.126 8.325 -0.199 N HA C CA CB H RESID 4 (W): -2.020 0.110 1.273 -1.989 -0.335 0.601 RESID 5 (A): -0.084 -0.142 0.740 -0.352 0.093 -0.395 RESID 6 (E): -0.282 0.070 0.399 -0.070 -0.246 -0.601 RESID 7 (F): 1.402 0.165 0.358 -0.409 0.303 0.264 RESID 8 (K): 0.082 -0.008 0.648 0.438 -0.292 0.057 RESID 9 (Q): 1.444 0.117 0.276 -0.779 -0.688 -0.219 RESID 10 (R): 2.197 0.166 0.158 -0.374 0.767 0.128 RESID 11 (L): 1.134 -0.136 -0.493 -0.547 -0.863 -0.001 RESID 12 (A): 0.032 0.109 0.804 -0.216 -0.472 -0.417 RESID 13 (A): 0.053 0.142 1.203 0.023 -0.628 -0.249 RESID 14 (I): 3.501 0.663 -0.161 0.582 0.882 -0.157 RESID 15 (K): 1.177 -0.231 -0.220 0.194 -0.350 0.250 RESID 16 (T): -1.741 -0.065 -0.135 -1.015 0.399 -0.263 RESID 17 (R): 1.085 -0.112 -0.425 -0.551 0.042 -0.486 RESID 18 (C): 1.499 -0.821 -0.161 -0.422 -1.022 -0.004 RESID 19 (Q): -1.311 -0.200 -1.629 -1.150 -0.838 -0.369 RESID 20 (A): 1.458 0.115 -0.438 -0.861 -0.476 -0.523 RESID 21 (L): 3.990 0.130 0.848 0.711 3.236 -0.610 RESID 22 (G): 5.692 ----- -0.451 0.993 ----- 0.470 RESID 23 (G): -2.751 ----- 0.147 -0.292 ----- -0.398 RESID 24 (S): 3.181 0.022 1.423 0.029 -0.109 0.321 RESID 25 (E): -0.216 -0.145 1.787 0.772 -0.067 0.276 RESID 26 (A): -0.090 -0.176 1.457 1.358 -0.361 0.570 RESID 27 (E): -0.609 0.159 0.548 -0.309 0.927 -0.792 RESID 28 (C): 2.682 0.228 -0.361 -0.197 -0.161 0.375 RESID 29 (A): 0.507 0.246 0.631 -0.401 -0.282 0.454 RESID 30 (A): 0.086 0.147 0.650 0.079 -0.488 -0.023 RESID 31 (F): 2.133 0.183 -0.483 0.919 0.781 -0.075 RESID 32 (E): -0.251 -0.109 0.092 -0.092 -0.528 0.103 RESID 33 (K): -1.110 0.119 0.563 -0.609 -0.133 -0.394 RESID 34 (E): 1.942 0.141 0.804 0.051 -0.029 -0.223 RESID 35 (I): 1.901 0.174 -0.868 -0.008 0.975 0.127 RESID 36 (A): 1.084 0.100 1.151 -0.070 -0.469 0.090 RESID 37 (A): 0.882 -0.047 0.290 0.626 -0.879 -0.101 RESID 38 (F): 2.050 -0.005 -0.729 -0.531 0.086 -0.552 RESID 39 (E): 0.482 -0.308 0.710 0.844 0.645 0.169 RESID 40 (S): -0.143 -0.040 0.296 0.612 -0.353 -0.016 RESID 41 (E): 2.438 -0.066 1.339 1.181 -0.408 -0.160 RESID 42 (L): 1.400 -0.456 0.635 0.270 -0.986 -0.114 RESID 43 (Q): 0.154 -0.205 0.151 0.361 -0.111 -0.293 RESID 44 (A): -0.190 -0.000 -0.782 0.154 -0.198 -0.347 RESID 45 (Y): -0.270 0.304 -1.298 -2.511 0.186 0.032 RESID 46 (K): 10.094 -0.078 -0.467 0.106 -0.701 -0.087 RESID 47 (G): 1.379 ----- -1.031 -1.165 ----- -1.518 RESID 48 (K): -1.460 -0.240 -1.442 -2.472 0.729 0.518 RESID 49 (G): 4.319 ----- -0.153 -0.371 ----- 0.309 RESID 50 (N): 4.230 -0.023 3.781 1.460 0.776 0.146 RESID 51 (P): ----- -0.207 0.798 0.794 -0.169 ----- RESID 52 (E): 0.870 0.074 0.805 0.138 0.960 -0.239 RESID 53 (V): -0.608 -0.424 0.041 1.354 0.900 -0.277 RESID 54 (E): -0.919 0.099 0.326 -0.932 -0.162 -0.764 RESID 55 (A): -1.119 -0.050 1.214 0.278 -0.692 -0.224 RESID 56 (L): 0.158 0.197 -0.136 0.049 0.923 -0.277 RESID 57 (R): 0.728 -0.094 1.242 0.775 -0.674 -0.346 RESID 58 (K): 0.641 0.010 0.341 -0.208 0.230 -0.023 RESID 59 (E): ----- 0.153 -0.152 0.145 -0.011 -0.192 RESID 60 (A): 0.370 -0.043 -1.327 -0.319 -0.659 0.402 RESID 61 (A): 0.428 0.204 -0.683 0.578 -0.265 -0.336 RESID 62 (A): -2.105 0.029 1.157 -0.085 -0.805 0.043 RESID 63 (I): 1.346 -0.209 0.077 -0.765 0.394 -0.187 RESID 64 (R): 0.626 -0.105 0.182 0.467 -0.611 -0.069 RESID 65 (D): 0.173 0.071 0.100 -0.127 0.044 -0.088 RESID 66 (E): 0.938 0.394 -0.129 -0.076 0.093 -0.009 RESID 67 (C): 0.138 0.148 -0.849 -3.020 -0.600 -0.028 RESID 68 (Q): 0.809 0.057 -0.064 -0.998 -0.140 0.013 RESID 69 (A): 3.244 -0.082 0.224 0.230 -0.257 0.153 RESID 70 (Y): -0.842 -0.102 -1.039 -0.389 -1.269 0.225 RESID 71 (R): 3.767 -0.374 -0.053 0.086 -0.033 -0.196 RESID 72 (H): 4.017 0.091 0.369 -1.058 0.141 -0.199 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 67 Average Difference: -0.982 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 74 Average Difference: -0.020 +/- 0.236 ppm DATA CS_STAT_INFO C RMS: 0.904 ppm Count: 70 Average Difference: -0.220 +/- 0.883 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 70 Average Difference: 0.163 +/- 0.891 ppm DATA CS_STAT_INFO CB RMS: 0.731 ppm Count: 66 Average Difference: 0.096 +/- 0.730 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 68 Average Difference: 0.099 +/- 0.359 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.823 -0.461 RESID 3 (S): C 176.187 176.187 174.564 1.623 RESID 3 (S): CA 55.064 55.064 57.947 -2.883 RESID 3 (S): CB 61.154 61.154 63.208 -2.054 RESID 4 (W): N 122.487 122.487 125.142 -2.655 RESID 4 (W): HA 4.532 4.532 4.402 0.130 RESID 4 (W): C 177.481 177.481 176.197 1.284 RESID 4 (W): CA 59.541 59.541 60.785 -1.244 RESID 4 (W): CB 29.557 29.557 30.006 -0.449 RESID 4 (W): H 8.287 8.287 7.710 0.577 RESID 5 (A): N 121.306 121.306 121.221 0.085 RESID 5 (A): HA 3.882 3.882 4.083 -0.201 RESID 5 (A): C 180.462 180.462 179.808 0.654 RESID 5 (A): CA 55.398 55.398 56.058 -0.660 RESID 5 (A): CB 18.029 18.029 17.808 0.220 RESID 5 (A): H 8.287 8.287 8.641 -0.354 RESID 6 (E): N 118.841 118.841 118.528 0.313 RESID 6 (E): HA 4.062 4.062 4.129 -0.067 RESID 6 (E): C 179.425 179.425 179.138 0.287 RESID 6 (E): CA 59.242 59.242 59.399 -0.157 RESID 6 (E): CB 29.217 29.217 29.386 -0.169 RESID 6 (E): H 7.805 7.805 8.489 -0.684 RESID 7 (F): N 120.314 120.314 120.066 0.248 RESID 7 (F): HA 4.365 4.365 4.479 -0.114 RESID 7 (F): C 178.168 178.168 178.140 0.028 RESID 7 (F): CA 61.400 61.400 61.357 0.043 RESID 7 (F): CB 39.174 39.174 38.693 0.481 RESID 7 (F): H 7.950 7.950 7.727 0.223 RESID 8 (K): N 119.370 119.370 119.605 -0.235 RESID 8 (K): HA 3.807 3.807 4.019 -0.212 RESID 8 (K): C 179.501 179.501 179.343 0.158 RESID 8 (K): CA 60.102 60.102 58.517 1.585 RESID 8 (K): CB 31.793 31.793 31.651 0.142 RESID 8 (K): H 8.214 8.214 8.504 -0.290 RESID 9 (Q): N 120.219 120.219 119.300 0.919 RESID 9 (Q): HA 4.075 4.075 4.037 0.038 RESID 9 (Q): C 178.818 178.818 178.184 0.634 RESID 9 (Q): CA 58.598 58.598 59.206 -0.608 RESID 9 (Q): CB 28.100 28.100 28.738 -0.638 RESID 9 (Q): H 7.859 7.859 8.471 -0.612 RESID 10 (R): N 122.005 122.005 119.624 2.381 RESID 10 (R): HA 4.053 4.053 4.011 0.042 RESID 10 (R): C 179.057 179.057 178.658 0.399 RESID 10 (R): CA 59.075 59.075 59.040 0.035 RESID 10 (R): CB 30.535 30.535 29.875 0.660 RESID 10 (R): H 8.135 8.135 7.995 0.140 RESID 11 (L): N 120.796 120.796 119.231 1.565 RESID 11 (L): HA 3.641 3.641 3.829 -0.188 RESID 11 (L): C 177.921 177.921 178.623 -0.702 RESID 11 (L): CA 57.226 57.226 57.514 -0.288 RESID 11 (L): CB 40.604 40.604 41.584 -0.980 RESID 11 (L): H 8.066 8.066 7.956 0.110 RESID 12 (A): N 121.596 121.596 121.638 -0.042 RESID 12 (A): HA 4.013 4.013 3.890 0.123 RESID 12 (A): C 180.299 180.299 179.343 0.956 RESID 12 (A): CA 55.055 55.055 55.142 -0.086 RESID 12 (A): CB 17.431 17.431 17.867 -0.436 RESID 12 (A): H 7.670 7.670 8.142 -0.472 RESID 13 (A): N 121.486 121.486 121.435 0.051 RESID 13 (A): HA 4.162 4.162 3.986 0.176 RESID 13 (A): C 180.732 180.732 179.506 1.226 RESID 13 (A): CA 54.881 54.881 54.993 -0.112 RESID 13 (A): CB 17.816 17.816 18.254 -0.438 RESID 13 (A): H 7.601 7.601 7.837 -0.236 RESID 14 (I): N 121.912 121.912 118.467 3.445 RESID 14 (I): HA 3.674 3.674 2.957 0.717 RESID 14 (I): C 177.883 177.883 177.743 0.140 RESID 14 (I): CA 65.821 65.821 65.033 0.788 RESID 14 (I): CB 38.078 38.078 37.465 0.613 RESID 14 (I): H 7.843 7.843 8.052 -0.209 RESID 15 (K): N 121.705 121.705 120.125 1.580 RESID 15 (K): HA 3.837 3.837 3.765 0.072 RESID 15 (K): C 178.896 178.896 178.895 0.001 RESID 15 (K): CA 60.438 60.438 59.988 0.450 RESID 15 (K): CB 32.117 32.117 32.227 -0.110 RESID 15 (K): H 8.439 8.439 8.009 0.430 RESID 16 (T): N 115.218 115.218 116.365 -1.147 RESID 16 (T): HA 3.919 3.919 3.933 -0.014 RESID 16 (T): C 176.872 176.872 176.976 -0.104 RESID 16 (T): CA 66.297 66.297 67.130 -0.833 RESID 16 (T): CB 69.045 69.045 68.577 0.468 RESID 16 (T): H 7.936 7.936 8.024 -0.088 RESID 17 (R): N 122.508 122.508 120.802 1.706 RESID 17 (R): HA 4.019 4.019 4.067 -0.048 RESID 17 (R): C 178.281 178.281 178.670 -0.389 RESID 17 (R): CA 58.970 58.970 59.489 -0.519 RESID 17 (R): CB 30.138 30.138 29.786 0.352 RESID 17 (R): H 7.781 7.781 8.061 -0.280 RESID 18 (C): N 119.296 119.296 117.484 1.812 RESID 18 (C): HA 3.474 3.474 4.190 -0.716 RESID 18 (C): C 176.151 176.151 176.159 -0.008 RESID 18 (C): CA 61.355 61.355 61.242 0.113 RESID 18 (C): CB 26.572 26.572 27.507 -0.935 RESID 18 (C): H 8.158 8.158 7.644 0.514 RESID 19 (Q): N 116.825 116.825 118.467 -1.642 RESID 19 (Q): HA 4.040 4.040 4.154 -0.114 RESID 19 (Q): C 176.178 176.178 177.441 -1.263 RESID 19 (Q): CA 57.379 57.379 58.265 -0.886 RESID 19 (Q): CB 28.284 28.284 29.131 -0.847 RESID 19 (Q): H 7.523 7.523 7.774 -0.251 RESID 20 (A): N 121.265 121.265 119.943 1.322 RESID 20 (A): HA 4.361 4.361 4.219 0.142 RESID 20 (A): C 177.491 177.491 177.902 -0.411 RESID 20 (A): CA 51.870 51.870 52.760 -0.890 RESID 20 (A): CB 19.191 19.191 19.597 -0.406 RESID 20 (A): H 7.322 7.322 7.753 -0.431 RESID 21 (L): N 120.570 120.570 116.156 4.414 RESID 21 (L): HA 4.030 4.030 4.004 0.026 RESID 21 (L): C 177.889 177.889 176.925 0.964 RESID 21 (L): CA 55.960 55.960 55.626 0.334 RESID 21 (L): CB 42.488 42.488 39.485 3.003 RESID 21 (L): H 7.200 7.200 8.047 -0.847 RESID 22 (G): N 109.881 109.881 104.117 5.764 RESID 22 (G): C 174.896 174.896 175.603 -0.707 RESID 22 (G): CA 45.562 45.562 44.965 0.598 RESID 22 (G): H 8.454 8.454 7.972 0.482 RESID 23 (G): N 107.014 107.014 109.487 -2.473 RESID 23 (G): C 174.347 174.347 174.317 0.030 RESID 23 (G): CA 45.514 45.514 46.438 -0.923 RESID 23 (G): H 7.759 7.759 8.461 -0.702 RESID 24 (S): N 116.572 116.572 113.731 2.841 RESID 24 (S): HA 4.519 4.519 4.459 0.060 RESID 24 (S): C 175.184 175.184 173.539 1.645 RESID 24 (S): CA 57.853 57.853 58.316 -0.463 RESID 24 (S): CB 64.487 64.487 64.482 0.005 RESID 24 (S): H 8.096 8.096 7.657 0.439 RESID 25 (E): N 126.083 126.083 126.518 -0.435 RESID 25 (E): HA 3.853 3.853 4.001 -0.148 RESID 25 (E): C 178.773 178.773 177.298 1.475 RESID 25 (E): CA 59.974 59.974 58.931 1.043 RESID 25 (E): CB 29.182 29.182 29.473 -0.291 RESID 25 (E): H 9.042 9.042 8.928 0.114 RESID 26 (A): N 121.614 121.614 121.220 0.394 RESID 26 (A): HA 4.147 4.147 4.233 -0.086 RESID 26 (A): C 180.987 180.987 179.747 1.240 RESID 26 (A): CA 54.991 54.991 53.816 1.175 RESID 26 (A): CB 18.099 18.099 18.196 -0.097 RESID 26 (A): H 8.514 8.514 7.988 0.526 RESID 27 (E): N 119.564 119.564 120.110 -0.546 RESID 27 (E): HA 4.111 4.111 3.658 0.453 RESID 27 (E): C 179.198 179.198 178.205 0.993 RESID 27 (E): CA 58.826 58.826 58.984 -0.158 RESID 27 (E): CB 29.958 29.958 28.900 1.058 RESID 27 (E): H 7.757 7.757 7.639 0.118 RESID 28 (C): N 120.060 120.060 117.354 2.706 RESID 28 (C): HA 4.131 4.131 4.226 -0.095 RESID 28 (C): C 176.521 176.521 176.896 -0.375 RESID 28 (C): CA 63.711 63.711 64.019 -0.308 RESID 28 (C): CB 26.601 26.601 26.841 -0.240 RESID 28 (C): H 8.145 8.145 7.554 0.591 RESID 29 (A): N 122.930 122.930 122.604 0.326 RESID 29 (A): HA 4.210 4.210 3.993 0.217 RESID 29 (A): C 179.659 179.659 178.858 0.801 RESID 29 (A): CA 54.894 54.894 55.106 -0.212 RESID 29 (A): CB 17.701 17.701 18.132 -0.431 RESID 29 (A): H 8.342 8.342 7.847 0.495 RESID 30 (A): N 121.235 121.235 121.210 0.025 RESID 30 (A): HA 4.225 4.225 3.931 0.294 RESID 30 (A): C 180.452 180.452 179.655 0.797 RESID 30 (A): CA 54.960 54.960 54.770 0.190 RESID 30 (A): CB 17.749 17.749 18.011 -0.262 RESID 30 (A): H 7.676 7.676 7.440 0.236 RESID 31 (F): N 121.297 121.297 118.514 2.783 RESID 31 (F): HA 4.341 4.341 4.251 0.090 RESID 31 (F): C 177.355 177.355 178.191 -0.836 RESID 31 (F): CA 61.019 61.019 59.420 1.599 RESID 31 (F): CB 39.314 39.314 37.909 1.405 RESID 31 (F): H 8.086 8.086 7.763 0.323 RESID 32 (E): N 119.861 119.861 120.273 -0.412 RESID 32 (E): HA 3.784 3.784 3.879 -0.095 RESID 32 (E): C 178.906 178.906 178.979 -0.073 RESID 32 (E): CA 59.944 59.944 60.251 -0.307 RESID 32 (E): CB 28.943 28.943 29.544 -0.601 RESID 32 (E): H 8.417 8.417 8.200 0.217 RESID 33 (K): N 118.133 118.133 119.169 -1.036 RESID 33 (K): HA 4.044 4.044 4.049 -0.005 RESID 33 (K): C 179.471 179.471 179.007 0.464 RESID 33 (K): CA 59.397 59.397 59.176 0.221 RESID 33 (K): CB 32.231 32.231 32.299 -0.068 RESID 33 (K): H 7.491 7.491 7.913 -0.422 RESID 34 (E): N 121.763 121.763 120.349 1.414 RESID 34 (E): HA 4.117 4.117 3.947 0.170 RESID 34 (E): C 179.955 179.955 179.328 0.627 RESID 34 (E): CA 59.516 59.516 59.499 0.017 RESID 34 (E): CB 29.463 29.463 29.513 -0.050 RESID 34 (E): H 7.699 7.699 8.229 -0.530 RESID 35 (I): N 121.167 121.167 119.306 1.861 RESID 35 (I): HA 3.783 3.783 3.716 0.067 RESID 35 (I): C 177.219 177.219 178.054 -0.835 RESID 35 (I): CA 63.961 63.961 63.904 0.057 RESID 35 (I): CB 37.656 37.656 36.739 0.917 RESID 35 (I): H 8.120 8.120 8.457 -0.337 RESID 36 (A): N 124.132 124.132 123.183 0.949 RESID 36 (A): HA 4.346 4.346 4.143 0.203 RESID 36 (A): C 180.915 180.915 179.632 1.283 RESID 36 (A): CA 55.004 55.004 55.224 -0.220 RESID 36 (A): CB 17.760 17.760 18.076 -0.316 RESID 36 (A): H 8.161 8.161 7.963 0.198 RESID 37 (A): N 121.980 121.980 120.843 1.137 RESID 37 (A): HA 4.190 4.190 4.168 0.022 RESID 37 (A): C 180.126 180.126 179.683 0.443 RESID 37 (A): CA 55.040 55.040 54.796 0.244 RESID 37 (A): CB 17.600 17.600 18.387 -0.787 RESID 37 (A): H 7.887 7.887 8.028 -0.141 RESID 38 (F): N 121.517 121.517 119.451 2.066 RESID 38 (F): HA 4.193 4.193 4.078 0.115 RESID 38 (F): C 177.044 177.044 177.586 -0.542 RESID 38 (F): CA 61.485 61.485 60.820 0.665 RESID 38 (F): CB 39.077 39.077 38.995 0.082 RESID 38 (F): H 7.751 7.751 8.251 -0.500 RESID 39 (E): N 118.815 118.815 118.188 0.627 RESID 39 (E): HA 3.638 3.638 3.880 -0.242 RESID 39 (E): C 179.591 179.591 178.797 0.794 RESID 39 (E): CA 60.421 60.421 59.669 0.752 RESID 39 (E): CB 29.862 29.862 29.066 0.796 RESID 39 (E): H 8.746 8.746 8.738 0.008 RESID 40 (S): N 115.384 115.384 115.867 -0.483 RESID 40 (S): HA 4.176 4.176 4.225 -0.049 RESID 40 (S): C 177.354 177.354 176.752 0.602 RESID 40 (S): CA 61.771 61.771 61.068 0.703 RESID 40 (S): CB 62.786 62.786 63.009 -0.223 RESID 40 (S): H 8.171 8.171 8.081 0.090 RESID 41 (E): N 123.650 123.650 120.764 2.886 RESID 41 (E): HA 4.073 4.073 4.245 -0.172 RESID 41 (E): C 179.360 179.360 179.077 0.283 RESID 41 (E): CA 59.510 59.510 58.722 0.788 RESID 41 (E): CB 29.521 29.521 30.250 -0.730 RESID 41 (E): H 7.819 7.819 7.900 -0.081 RESID 42 (L): N 119.352 119.352 119.461 -0.109 RESID 42 (L): HA 3.767 3.767 4.139 -0.372 RESID 42 (L): C 179.152 179.152 178.908 0.244 RESID 42 (L): CA 56.964 56.964 57.689 -0.725 RESID 42 (L): CB 41.492 41.492 42.107 -0.615 RESID 42 (L): H 7.816 7.816 8.121 -0.305 RESID 43 (Q): N 118.423 118.423 117.768 0.655 RESID 43 (Q): HA 3.958 3.958 4.054 -0.096 RESID 43 (Q): C 177.081 177.081 176.810 0.271 RESID 43 (Q): CA 58.165 58.165 58.237 -0.072 RESID 43 (Q): CB 28.207 28.207 28.113 0.095 RESID 43 (Q): H 7.785 7.785 8.104 -0.319 RESID 44 (A): N 120.300 120.300 119.320 0.980 RESID 44 (A): HA 4.161 4.161 4.221 -0.060 RESID 44 (A): C 177.823 177.823 177.893 -0.070 RESID 44 (A): CA 53.156 53.156 52.711 0.445 RESID 44 (A): CB 18.425 18.425 19.219 -0.794 RESID 44 (A): H 7.380 7.380 7.400 -0.020 RESID 45 (Y): N 118.887 118.887 117.880 1.007 RESID 45 (Y): HA 4.373 4.373 4.290 0.083 RESID 45 (Y): C 176.018 176.018 176.083 -0.065 RESID 45 (Y): CA 58.749 58.749 60.194 -1.445 RESID 45 (Y): CB 38.797 38.797 38.685 0.112 RESID 45 (Y): H 7.438 7.438 7.452 -0.014 RESID 46 (K): N 124.177 124.177 120.415 3.762 RESID 46 (K): HA 4.186 4.186 4.117 0.069 RESID 46 (K): C 176.900 176.900 176.443 0.457 RESID 46 (K): CA 56.718 56.718 57.324 -0.606 RESID 46 (K): CB 32.774 32.774 31.623 1.151 RESID 46 (K): H 7.884 7.884 7.509 0.375 RESID 47 (G): N 109.590 109.590 110.327 -0.737 RESID 47 (G): C 174.029 174.029 173.091 0.938 RESID 47 (G): CA 45.597 45.597 44.595 1.002 RESID 47 (G): H 7.662 7.662 8.194 -0.532 RESID 48 (K): N 120.521 120.521 123.781 -3.260 RESID 48 (K): HA 3.921 3.921 3.877 0.044 RESID 48 (K): C 177.262 177.262 177.129 0.133 RESID 48 (K): CA 56.345 56.345 56.247 0.098 RESID 48 (K): CB 32.878 32.878 31.851 1.027 RESID 48 (K): H 8.049 8.049 8.740 -0.691 RESID 49 (G): N 110.678 110.678 106.530 4.148 RESID 49 (G): C 173.842 173.842 174.139 -0.297 RESID 49 (G): CA 45.585 45.585 44.758 0.827 RESID 49 (G): H 8.604 8.604 8.241 0.363 RESID 50 (N): N 120.298 120.298 119.517 0.781 RESID 50 (N): HA 4.956 4.956 4.462 0.494 RESID 50 (N): C 177.904 177.904 174.204 3.700 RESID 50 (N): CA 51.649 51.649 52.932 -1.283 RESID 50 (N): CB 38.943 38.943 38.130 0.813 RESID 50 (N): H 8.045 8.045 8.350 -0.305 RESID 51 (P): HA 4.272 4.272 4.317 -0.045 RESID 51 (P): C 178.931 178.931 177.811 1.120 RESID 51 (P): CA 65.109 65.109 64.713 0.396 RESID 51 (P): CB 31.834 31.834 32.068 -0.234 RESID 52 (E): N 119.291 119.291 118.696 0.595 RESID 52 (E): HA 4.059 4.059 4.348 -0.289 RESID 52 (E): C 178.805 178.805 178.602 0.203 RESID 52 (E): CA 59.173 59.173 59.251 -0.078 RESID 52 (E): CB 28.685 28.685 28.653 0.032 RESID 52 (E): H 8.344 8.344 8.743 -0.399 RESID 53 (V): N 120.013 120.013 120.199 -0.186 RESID 53 (V): HA 3.502 3.502 3.730 -0.228 RESID 53 (V): C 177.587 177.587 178.215 -0.628 RESID 53 (V): CA 65.946 65.946 64.403 1.543 RESID 53 (V): CB 31.475 31.475 30.426 1.049 RESID 53 (V): H 7.304 7.304 7.680 -0.376 RESID 54 (E): N 119.848 119.848 120.078 -0.230 RESID 54 (E): HA 4.048 4.048 3.959 0.089 RESID 54 (E): C 178.910 178.910 178.611 0.299 RESID 54 (E): CA 58.857 58.857 59.810 -0.953 RESID 54 (E): CB 28.699 28.699 28.618 0.081 RESID 54 (E): H 7.820 7.820 8.028 -0.208 RESID 55 (A): N 121.463 121.463 122.111 -0.648 RESID 55 (A): HA 4.145 4.145 4.127 0.018 RESID 55 (A): C 180.920 180.920 179.808 1.112 RESID 55 (A): CA 55.259 55.259 54.966 0.293 RESID 55 (A): CB 17.800 17.800 18.220 -0.420 RESID 55 (A): H 7.701 7.701 7.678 0.023 RESID 56 (L): N 120.343 120.343 118.979 1.364 RESID 56 (L): HA 4.145 4.145 3.742 0.403 RESID 56 (L): C 178.721 178.721 179.023 -0.302 RESID 56 (L): CA 57.899 57.899 57.964 -0.065 RESID 56 (L): CB 42.198 42.198 41.187 1.011 RESID 56 (L): H 7.656 7.656 7.380 0.276 RESID 57 (R): N 119.950 119.950 118.787 1.163 RESID 57 (R): HA 3.821 3.821 3.874 -0.053 RESID 57 (R): C 179.667 179.667 178.332 1.335 RESID 57 (R): CA 60.187 60.187 59.273 0.914 RESID 57 (R): CB 29.185 29.185 29.795 -0.610 RESID 57 (R): H 8.350 8.350 8.565 -0.215 RESID 58 (K): N 120.501 120.501 119.552 0.949 RESID 58 (K): HA 4.030 4.030 3.984 0.046 RESID 58 (K): C 179.448 179.448 179.029 0.419 RESID 58 (K): CA 59.578 59.578 59.982 -0.404 RESID 58 (K): CB 32.369 32.369 32.135 0.234 RESID 58 (K): H 7.989 7.989 8.024 -0.035 RESID 59 (E): HA 4.144 4.144 3.979 0.165 RESID 59 (E): C 178.877 178.877 178.875 0.002 RESID 59 (E): CA 59.419 59.419 59.539 -0.120 RESID 59 (E): CB 29.233 29.233 29.470 -0.237 RESID 59 (E): H 7.891 7.891 8.082 -0.191 RESID 60 (A): N 122.069 122.069 121.869 0.200 RESID 60 (A): HA 3.936 3.936 3.990 -0.054 RESID 60 (A): C 178.379 178.379 179.673 -1.294 RESID 60 (A): CA 54.894 54.894 55.156 -0.262 RESID 60 (A): CB 17.528 17.528 18.150 -0.622 RESID 60 (A): H 8.480 8.480 8.142 0.338 RESID 61 (A): N 121.446 121.446 121.508 -0.062 RESID 61 (A): HA 4.145 4.145 3.963 0.182 RESID 61 (A): C 178.579 178.579 179.351 -0.772 RESID 61 (A): CA 55.440 55.440 54.991 0.449 RESID 61 (A): CB 18.166 18.166 18.503 -0.337 RESID 61 (A): H 7.702 7.702 8.270 -0.568 RESID 62 (A): N 119.705 119.705 121.682 -1.977 RESID 62 (A): HA 4.032 4.032 3.950 0.082 RESID 62 (A): C 180.829 180.829 179.575 1.254 RESID 62 (A): CA 54.795 54.795 54.897 -0.102 RESID 62 (A): CB 17.672 17.672 18.410 -0.738 RESID 62 (A): H 7.818 7.818 7.766 0.052 RESID 63 (I): N 121.021 121.021 119.237 1.784 RESID 63 (I): HA 3.851 3.851 3.542 0.309 RESID 63 (I): C 178.076 178.076 177.926 0.150 RESID 63 (I): CA 64.688 64.688 65.576 -0.888 RESID 63 (I): CB 37.955 37.955 37.469 0.486 RESID 63 (I): H 7.876 7.876 8.062 -0.186 RESID 64 (R): N 121.460 121.460 120.236 1.224 RESID 64 (R): HA 3.891 3.891 3.874 0.017 RESID 64 (R): C 178.617 178.617 178.481 0.136 RESID 64 (R): CA 60.327 60.327 60.146 0.181 RESID 64 (R): CB 29.322 29.322 30.009 -0.686 RESID 64 (R): H 8.023 8.023 8.159 -0.136 RESID 65 (D): N 119.343 119.343 119.233 0.110 RESID 65 (D): HA 4.385 4.385 4.558 -0.173 RESID 65 (D): C 178.827 178.827 178.932 -0.105 RESID 65 (D): CA 57.313 57.313 57.026 0.286 RESID 65 (D): CB 40.363 40.363 40.159 0.204 RESID 65 (D): H 8.046 8.046 8.161 -0.115 RESID 66 (E): N 121.291 121.291 119.599 1.692 RESID 66 (E): HA 4.038 4.038 3.602 0.436 RESID 66 (E): C 178.410 178.410 178.619 -0.209 RESID 66 (E): CA 58.893 58.893 59.081 -0.188 RESID 66 (E): CB 29.476 29.476 29.412 0.064 RESID 66 (E): H 7.931 7.931 7.980 -0.049 RESID 67 (C): N 117.825 117.825 117.198 0.627 RESID 67 (C): HA 4.199 4.199 4.182 0.017 RESID 67 (C): C 176.095 176.095 177.312 -1.217 RESID 67 (C): CA 61.485 61.485 64.189 -2.704 RESID 67 (C): CB 27.011 27.011 27.050 -0.039 RESID 67 (C): H 8.009 8.009 8.160 -0.151 RESID 68 (Q): N 118.847 118.847 118.893 -0.046 RESID 68 (Q): HA 4.117 4.117 4.203 -0.086 RESID 68 (Q): C 177.110 177.110 177.627 -0.517 RESID 68 (Q): CA 57.454 57.454 58.468 -1.014 RESID 68 (Q): CB 28.348 28.348 28.520 -0.172 RESID 68 (Q): H 7.906 7.906 7.914 -0.008 RESID 69 (A): N 122.260 122.260 119.031 3.229 RESID 69 (A): HA 4.103 4.103 4.183 -0.080 RESID 69 (A): C 178.367 178.367 177.943 0.424 RESID 69 (A): CA 53.682 53.682 53.325 0.356 RESID 69 (A): CB 18.196 18.196 18.499 -0.303 RESID 69 (A): H 7.648 7.648 7.479 0.169 RESID 70 (Y): N 117.039 117.039 116.805 0.234 RESID 70 (Y): HA 4.410 4.410 4.605 -0.195 RESID 70 (Y): C 176.061 176.061 176.994 -0.933 RESID 70 (Y): CA 58.456 58.456 58.624 -0.168 RESID 70 (Y): CB 38.211 38.211 39.889 -1.679 RESID 70 (Y): H 7.541 7.541 7.259 0.282 RESID 71 (R): N 120.503 120.503 118.351 2.152 RESID 71 (R): HA 4.244 4.244 4.557 -0.313 RESID 71 (R): C 175.759 175.759 175.390 0.369 RESID 71 (R): CA 56.020 56.020 56.285 -0.265 RESID 71 (R): CB 30.629 30.629 30.759 -0.130 RESID 71 (R): H 7.541 7.541 7.954 -0.413 RESID 72 (H): N 120.119 120.119 115.243 4.876 RESID 72 (H): HA 4.664 4.664 4.568 0.096 RESID 72 (H): C 173.738 173.738 173.121 0.617 RESID 72 (H): CA 55.393 55.393 56.134 -0.741 RESID 72 (H): CB 29.761 29.761 30.154 -0.393 RESID 72 (H): H 8.126 8.126 8.214 -0.088 N HA C CA CB H RESID 4 (W): -2.655 0.130 1.284 -1.244 -0.449 0.577 RESID 5 (A): 0.085 -0.201 0.654 -0.660 0.220 -0.354 RESID 6 (E): 0.313 -0.067 0.287 -0.157 -0.169 -0.684 RESID 7 (F): 0.248 -0.114 0.028 0.043 0.481 0.223 RESID 8 (K): -0.235 -0.212 0.158 1.585 0.142 -0.290 RESID 9 (Q): 0.919 0.038 0.634 -0.608 -0.638 -0.612 RESID 10 (R): 2.381 0.042 0.399 0.035 0.660 0.140 RESID 11 (L): 1.565 -0.188 -0.702 -0.288 -0.980 0.110 RESID 12 (A): -0.042 0.123 0.956 -0.086 -0.436 -0.472 RESID 13 (A): 0.051 0.176 1.226 -0.112 -0.438 -0.236 RESID 14 (I): 3.445 0.717 0.140 0.788 0.613 -0.209 RESID 15 (K): 1.580 0.072 0.001 0.450 -0.110 0.430 RESID 16 (T): -1.147 -0.014 -0.104 -0.833 0.468 -0.088 RESID 17 (R): 1.706 -0.048 -0.389 -0.519 0.352 -0.280 RESID 18 (C): 1.812 -0.716 -0.008 0.113 -0.935 0.514 RESID 19 (Q): -1.642 -0.114 -1.263 -0.886 -0.847 -0.251 RESID 20 (A): 1.322 0.142 -0.411 -0.890 -0.406 -0.431 RESID 21 (L): 4.414 0.026 0.964 0.334 3.003 -0.847 RESID 22 (G): 5.764 ----- -0.707 0.598 ----- 0.482 RESID 23 (G): -2.473 ----- 0.030 -0.923 ----- -0.702 RESID 24 (S): 2.841 0.060 1.645 -0.463 0.005 0.439 RESID 25 (E): -0.435 -0.148 1.475 1.043 -0.291 0.114 RESID 26 (A): 0.394 -0.086 1.240 1.175 -0.097 0.526 RESID 27 (E): -0.546 0.453 0.993 -0.158 1.058 0.118 RESID 28 (C): 2.706 -0.095 -0.375 -0.308 -0.240 0.591 RESID 29 (A): 0.326 0.217 0.801 -0.212 -0.431 0.495 RESID 30 (A): 0.025 0.294 0.797 0.190 -0.262 0.236 RESID 31 (F): 2.783 0.090 -0.836 1.599 1.405 0.323 RESID 32 (E): -0.412 -0.095 -0.073 -0.307 -0.601 0.217 RESID 33 (K): -1.036 -0.005 0.464 0.221 -0.068 -0.422 RESID 34 (E): 1.414 0.170 0.627 0.017 -0.050 -0.530 RESID 35 (I): 1.861 0.067 -0.835 0.057 0.917 -0.337 RESID 36 (A): 0.949 0.203 1.283 -0.220 -0.316 0.198 RESID 37 (A): 1.137 0.022 0.443 0.244 -0.787 -0.141 RESID 38 (F): 2.066 0.115 -0.542 0.665 0.082 -0.500 RESID 39 (E): 0.627 -0.242 0.794 0.752 0.796 0.008 RESID 40 (S): -0.483 -0.049 0.602 0.703 -0.223 0.090 RESID 41 (E): 2.886 -0.172 0.283 0.788 -0.730 -0.081 RESID 42 (L): -0.109 -0.372 0.244 -0.725 -0.615 -0.305 RESID 43 (Q): 0.655 -0.096 0.271 -0.072 0.095 -0.319 RESID 44 (A): 0.980 -0.060 -0.070 0.445 -0.794 -0.020 RESID 45 (Y): 1.007 0.083 -0.065 -1.445 0.112 -0.014 RESID 46 (K): 3.762 0.069 0.457 -0.606 1.151 0.375 RESID 47 (G): -0.737 ----- 0.938 1.002 ----- -0.532 RESID 48 (K): -3.260 0.044 0.133 0.098 1.027 -0.691 RESID 49 (G): 4.148 ----- -0.297 0.827 ----- 0.363 RESID 50 (N): 0.781 0.494 3.700 -1.283 0.813 -0.305 RESID 51 (P): ----- -0.045 1.120 0.396 -0.234 ----- RESID 52 (E): 0.595 -0.289 0.203 -0.078 0.032 -0.399 RESID 53 (V): -0.186 -0.228 -0.628 1.543 1.049 -0.376 RESID 54 (E): -0.230 0.089 0.299 -0.953 0.081 -0.208 RESID 55 (A): -0.648 0.018 1.112 0.293 -0.420 0.023 RESID 56 (L): 1.364 0.403 -0.302 -0.065 1.011 0.276 RESID 57 (R): 1.163 -0.053 1.335 0.914 -0.610 -0.215 RESID 58 (K): 0.949 0.046 0.419 -0.404 0.234 -0.035 RESID 59 (E): ----- 0.165 0.002 -0.120 -0.237 -0.191 RESID 60 (A): 0.200 -0.054 -1.294 -0.262 -0.622 0.338 RESID 61 (A): -0.062 0.182 -0.772 0.449 -0.337 -0.568 RESID 62 (A): -1.977 0.082 1.254 -0.102 -0.738 0.052 RESID 63 (I): 1.784 0.309 0.150 -0.888 0.486 -0.186 RESID 64 (R): 1.224 0.017 0.136 0.181 -0.686 -0.136 RESID 65 (D): 0.110 -0.173 -0.105 0.286 0.204 -0.115 RESID 66 (E): 1.692 0.436 -0.209 -0.188 0.064 -0.049 RESID 67 (C): 0.627 0.017 -1.217 -2.704 -0.039 -0.151 RESID 68 (Q): -0.046 -0.086 -0.517 -1.014 -0.172 -0.008 RESID 69 (A): 3.229 -0.080 0.424 0.356 -0.303 0.169 RESID 70 (Y): 0.234 -0.195 -0.933 -0.168 -1.679 0.282 RESID 71 (R): 2.152 -0.313 0.369 -0.265 -0.130 -0.413 RESID 72 (H): 4.876 0.096 0.617 -0.741 -0.393 -0.088 DATA CS_STAT_INFO N RMS: 1.927 ppm Count: 67 Average Difference: -0.877 +/- 1.728 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 74 Average Difference: -0.022 +/- 0.238 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 70 Average Difference: -0.291 +/- 0.826 ppm DATA CS_STAT_INFO CA RMS: 0.822 ppm Count: 70 Average Difference: 0.081 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.748 ppm Count: 66 Average Difference: 0.046 +/- 0.752 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 68 Average Difference: 0.075 +/- 0.356 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.763 -0.401 RESID 3 (S): C 176.187 176.187 174.611 1.576 RESID 3 (S): CA 55.064 55.064 57.060 -1.996 RESID 3 (S): CB 61.154 61.154 63.083 -1.929 RESID 4 (W): N 122.487 122.487 123.821 -1.334 RESID 4 (W): HA 4.532 4.532 4.417 0.115 RESID 4 (W): C 177.481 177.481 176.256 1.225 RESID 4 (W): CA 59.541 59.541 60.495 -0.953 RESID 4 (W): CB 29.557 29.557 29.914 -0.357 RESID 4 (W): H 8.287 8.287 7.710 0.577 RESID 5 (A): N 121.306 121.306 121.735 -0.429 RESID 5 (A): HA 3.882 3.882 3.921 -0.039 RESID 5 (A): C 180.462 180.462 179.542 0.920 RESID 5 (A): CA 55.398 55.398 55.727 -0.330 RESID 5 (A): CB 18.029 18.029 17.878 0.151 RESID 5 (A): H 8.287 8.287 8.538 -0.251 RESID 6 (E): N 118.841 118.841 119.073 -0.232 RESID 6 (E): HA 4.062 4.062 4.036 0.026 RESID 6 (E): C 179.425 179.425 178.941 0.484 RESID 6 (E): CA 59.242 59.242 59.623 -0.381 RESID 6 (E): CB 29.217 29.217 29.584 -0.367 RESID 6 (E): H 7.805 7.805 8.518 -0.713 RESID 7 (F): N 120.314 120.314 118.552 1.762 RESID 7 (F): HA 4.365 4.365 4.390 -0.025 RESID 7 (F): C 178.168 178.168 178.116 0.052 RESID 7 (F): CA 61.400 61.400 61.190 0.211 RESID 7 (F): CB 39.174 39.174 38.498 0.676 RESID 7 (F): H 7.950 7.950 7.768 0.182 RESID 8 (K): N 119.370 119.370 119.466 -0.096 RESID 8 (K): HA 3.807 3.807 3.767 0.040 RESID 8 (K): C 179.501 179.501 179.160 0.341 RESID 8 (K): CA 60.102 60.102 58.847 1.255 RESID 8 (K): CB 31.793 31.793 31.555 0.238 RESID 8 (K): H 8.214 8.214 8.209 0.005 RESID 9 (Q): N 120.219 120.219 119.198 1.021 RESID 9 (Q): HA 4.075 4.075 3.986 0.089 RESID 9 (Q): C 178.818 178.818 178.450 0.368 RESID 9 (Q): CA 58.598 58.598 59.464 -0.866 RESID 9 (Q): CB 28.100 28.100 28.806 -0.706 RESID 9 (Q): H 7.859 7.859 8.134 -0.275 RESID 10 (R): N 122.005 122.005 119.705 2.300 RESID 10 (R): HA 4.053 4.053 3.950 0.103 RESID 10 (R): C 179.057 179.057 178.963 0.094 RESID 10 (R): CA 59.075 59.075 59.541 -0.466 RESID 10 (R): CB 30.535 30.535 29.860 0.675 RESID 10 (R): H 8.135 8.135 8.097 0.038 RESID 11 (L): N 120.796 120.796 119.581 1.215 RESID 11 (L): HA 3.641 3.641 3.808 -0.167 RESID 11 (L): C 177.921 177.921 178.588 -0.667 RESID 11 (L): CA 57.226 57.226 57.563 -0.337 RESID 11 (L): CB 40.604 40.604 41.556 -0.952 RESID 11 (L): H 8.066 8.066 8.124 -0.058 RESID 12 (A): N 121.596 121.596 122.093 -0.497 RESID 12 (A): HA 4.013 4.013 3.886 0.127 RESID 12 (A): C 180.299 180.299 179.323 0.976 RESID 12 (A): CA 55.055 55.055 54.995 0.060 RESID 12 (A): CB 17.431 17.431 18.082 -0.651 RESID 12 (A): H 7.670 7.670 8.053 -0.383 RESID 13 (A): N 121.486 121.486 121.388 0.098 RESID 13 (A): HA 4.162 4.162 3.966 0.196 RESID 13 (A): C 180.732 180.732 179.413 1.319 RESID 13 (A): CA 54.881 54.881 54.837 0.044 RESID 13 (A): CB 17.816 17.816 18.428 -0.612 RESID 13 (A): H 7.601 7.601 7.843 -0.242 RESID 14 (I): N 121.912 121.912 118.577 3.335 RESID 14 (I): HA 3.674 3.674 2.827 0.847 RESID 14 (I): C 177.883 177.883 177.806 0.077 RESID 14 (I): CA 65.821 65.821 65.155 0.666 RESID 14 (I): CB 38.078 38.078 37.395 0.683 RESID 14 (I): H 7.843 7.843 7.978 -0.135 RESID 15 (K): N 121.705 121.705 120.007 1.698 RESID 15 (K): HA 3.837 3.837 3.823 0.014 RESID 15 (K): C 178.896 178.896 178.927 -0.031 RESID 15 (K): CA 60.438 60.438 60.017 0.421 RESID 15 (K): CB 32.117 32.117 32.298 -0.181 RESID 15 (K): H 8.439 8.439 8.012 0.426 RESID 16 (T): N 115.218 115.218 116.446 -1.228 RESID 16 (T): HA 3.919 3.919 3.927 -0.008 RESID 16 (T): C 176.872 176.872 176.989 -0.117 RESID 16 (T): CA 66.297 66.297 66.453 -0.156 RESID 16 (T): CB 69.045 69.045 68.230 0.815 RESID 16 (T): H 7.936 7.936 8.072 -0.136 RESID 17 (R): N 122.508 122.508 121.104 1.404 RESID 17 (R): HA 4.019 4.019 4.136 -0.117 RESID 17 (R): C 178.281 178.281 178.703 -0.422 RESID 17 (R): CA 58.970 58.970 59.084 -0.114 RESID 17 (R): CB 30.138 30.138 29.789 0.349 RESID 17 (R): H 7.781 7.781 8.027 -0.246 RESID 18 (C): N 119.296 119.296 117.920 1.376 RESID 18 (C): HA 3.474 3.474 4.131 -0.657 RESID 18 (C): C 176.151 176.151 176.196 -0.045 RESID 18 (C): CA 61.355 61.355 61.770 -0.415 RESID 18 (C): CB 26.572 26.572 26.979 -0.407 RESID 18 (C): H 8.158 8.158 7.602 0.556 RESID 19 (Q): N 116.825 116.825 118.494 -1.669 RESID 19 (Q): HA 4.040 4.040 4.213 -0.173 RESID 19 (Q): C 176.178 176.178 177.852 -1.674 RESID 19 (Q): CA 57.379 57.379 58.386 -1.006 RESID 19 (Q): CB 28.284 28.284 29.081 -0.796 RESID 19 (Q): H 7.523 7.523 7.833 -0.310 RESID 20 (A): N 121.265 121.265 120.150 1.115 RESID 20 (A): HA 4.361 4.361 4.205 0.156 RESID 20 (A): C 177.491 177.491 177.992 -0.501 RESID 20 (A): CA 51.870 51.870 52.940 -1.069 RESID 20 (A): CB 19.191 19.191 19.513 -0.322 RESID 20 (A): H 7.322 7.322 7.772 -0.450 RESID 21 (L): N 120.570 120.570 115.759 4.811 RESID 21 (L): HA 4.030 4.030 4.021 0.009 RESID 21 (L): C 177.889 177.889 176.885 1.004 RESID 21 (L): CA 55.960 55.960 55.409 0.551 RESID 21 (L): CB 42.488 42.488 39.122 3.366 RESID 21 (L): H 7.200 7.200 8.021 -0.821 RESID 22 (G): N 109.881 109.881 104.091 5.790 RESID 22 (G): C 174.896 174.896 175.609 -0.713 RESID 22 (G): CA 45.562 45.562 44.837 0.725 RESID 22 (G): H 8.454 8.454 8.013 0.441 RESID 23 (G): N 107.014 107.014 109.867 -2.853 RESID 23 (G): C 174.347 174.347 174.276 0.071 RESID 23 (G): CA 45.514 45.514 46.538 -1.024 RESID 23 (G): H 7.759 7.759 8.360 -0.601 RESID 24 (S): N 116.572 116.572 114.024 2.548 RESID 24 (S): HA 4.519 4.519 4.498 0.021 RESID 24 (S): C 175.184 175.184 173.820 1.364 RESID 24 (S): CA 57.853 57.853 57.943 -0.090 RESID 24 (S): CB 64.487 64.487 63.982 0.505 RESID 24 (S): H 8.096 8.096 7.686 0.410 RESID 25 (E): N 126.083 126.083 125.881 0.202 RESID 25 (E): HA 3.853 3.853 4.032 -0.179 RESID 25 (E): C 178.773 178.773 176.274 2.499 RESID 25 (E): CA 59.974 59.974 58.924 1.050 RESID 25 (E): CB 29.182 29.182 29.388 -0.206 RESID 25 (E): H 9.042 9.042 8.845 0.197 RESID 26 (A): N 121.614 121.614 121.124 0.490 RESID 26 (A): HA 4.147 4.147 4.271 -0.124 RESID 26 (A): C 180.987 180.987 179.849 1.138 RESID 26 (A): CA 54.991 54.991 53.543 1.448 RESID 26 (A): CB 18.099 18.099 18.588 -0.489 RESID 26 (A): H 8.514 8.514 7.850 0.664 RESID 27 (E): N 119.564 119.564 120.045 -0.481 RESID 27 (E): HA 4.111 4.111 3.695 0.416 RESID 27 (E): C 179.198 179.198 178.114 1.084 RESID 27 (E): CA 58.826 58.826 58.920 -0.094 RESID 27 (E): CB 29.958 29.958 28.612 1.346 RESID 27 (E): H 7.757 7.757 7.618 0.139 RESID 28 (C): N 120.060 120.060 117.410 2.650 RESID 28 (C): HA 4.131 4.131 4.255 -0.124 RESID 28 (C): C 176.521 176.521 176.961 -0.440 RESID 28 (C): CA 63.711 63.711 63.911 -0.200 RESID 28 (C): CB 26.601 26.601 26.862 -0.261 RESID 28 (C): H 8.145 8.145 7.568 0.577 RESID 29 (A): N 122.930 122.930 122.462 0.468 RESID 29 (A): HA 4.210 4.210 3.960 0.250 RESID 29 (A): C 179.659 179.659 178.767 0.892 RESID 29 (A): CA 54.894 54.894 55.075 -0.181 RESID 29 (A): CB 17.701 17.701 18.063 -0.362 RESID 29 (A): H 8.342 8.342 7.835 0.507 RESID 30 (A): N 121.235 121.235 121.078 0.157 RESID 30 (A): HA 4.225 4.225 3.856 0.369 RESID 30 (A): C 180.452 180.452 179.333 1.119 RESID 30 (A): CA 54.960 54.960 54.603 0.357 RESID 30 (A): CB 17.749 17.749 18.106 -0.357 RESID 30 (A): H 7.676 7.676 7.439 0.237 RESID 31 (F): N 121.297 121.297 117.708 3.589 RESID 31 (F): HA 4.341 4.341 4.076 0.265 RESID 31 (F): C 177.355 177.355 177.822 -0.467 RESID 31 (F): CA 61.019 61.019 59.926 1.093 RESID 31 (F): CB 39.314 39.314 37.961 1.353 RESID 31 (F): H 8.086 8.086 7.784 0.302 RESID 32 (E): N 119.861 119.861 120.533 -0.672 RESID 32 (E): HA 3.784 3.784 3.805 -0.021 RESID 32 (E): C 178.906 178.906 178.962 -0.056 RESID 32 (E): CA 59.944 59.944 60.281 -0.337 RESID 32 (E): CB 28.943 28.943 29.465 -0.522 RESID 32 (E): H 8.417 8.417 8.265 0.152 RESID 33 (K): N 118.133 118.133 119.243 -1.110 RESID 33 (K): HA 4.044 4.044 3.993 0.051 RESID 33 (K): C 179.471 179.471 179.136 0.335 RESID 33 (K): CA 59.397 59.397 59.770 -0.373 RESID 33 (K): CB 32.231 32.231 32.397 -0.166 RESID 33 (K): H 7.491 7.491 7.939 -0.448 RESID 34 (E): N 121.763 121.763 119.746 2.017 RESID 34 (E): HA 4.117 4.117 3.957 0.160 RESID 34 (E): C 179.955 179.955 179.208 0.747 RESID 34 (E): CA 59.516 59.516 59.347 0.169 RESID 34 (E): CB 29.463 29.463 29.328 0.135 RESID 34 (E): H 7.699 7.699 8.168 -0.469 RESID 35 (I): N 121.167 121.167 119.361 1.806 RESID 35 (I): HA 3.783 3.783 3.672 0.111 RESID 35 (I): C 177.219 177.219 178.107 -0.888 RESID 35 (I): CA 63.961 63.961 63.918 0.043 RESID 35 (I): CB 37.656 37.656 36.644 1.012 RESID 35 (I): H 8.120 8.120 8.481 -0.361 RESID 36 (A): N 124.132 124.132 123.170 0.962 RESID 36 (A): HA 4.346 4.346 4.274 0.072 RESID 36 (A): C 180.915 180.915 179.788 1.127 RESID 36 (A): CA 55.004 55.004 55.066 -0.062 RESID 36 (A): CB 17.760 17.760 18.228 -0.468 RESID 36 (A): H 8.161 8.161 7.934 0.227 RESID 37 (A): N 121.980 121.980 120.787 1.193 RESID 37 (A): HA 4.190 4.190 4.163 0.027 RESID 37 (A): C 180.126 180.126 179.788 0.338 RESID 37 (A): CA 55.040 55.040 54.772 0.268 RESID 37 (A): CB 17.600 17.600 18.384 -0.784 RESID 37 (A): H 7.887 7.887 8.130 -0.243 RESID 38 (F): N 121.517 121.517 119.257 2.260 RESID 38 (F): HA 4.193 4.193 4.151 0.042 RESID 38 (F): C 177.044 177.044 177.708 -0.664 RESID 38 (F): CA 61.485 61.485 60.797 0.688 RESID 38 (F): CB 39.077 39.077 38.984 0.093 RESID 38 (F): H 7.751 7.751 8.259 -0.508 RESID 39 (E): N 118.815 118.815 117.856 0.959 RESID 39 (E): HA 3.638 3.638 3.994 -0.356 RESID 39 (E): C 179.591 179.591 178.892 0.699 RESID 39 (E): CA 60.421 60.421 59.696 0.725 RESID 39 (E): CB 29.862 29.862 29.198 0.664 RESID 39 (E): H 8.746 8.746 8.616 0.130 RESID 40 (S): N 115.384 115.384 115.287 0.097 RESID 40 (S): HA 4.176 4.176 4.251 -0.075 RESID 40 (S): C 177.354 177.354 176.739 0.615 RESID 40 (S): CA 61.771 61.771 61.162 0.609 RESID 40 (S): CB 62.786 62.786 63.082 -0.296 RESID 40 (S): H 8.171 8.171 8.159 0.012 RESID 41 (E): N 123.650 123.650 120.749 2.901 RESID 41 (E): HA 4.073 4.073 4.127 -0.054 RESID 41 (E): C 179.360 179.360 178.812 0.548 RESID 41 (E): CA 59.510 59.510 58.812 0.698 RESID 41 (E): CB 29.521 29.521 30.055 -0.534 RESID 41 (E): H 7.819 7.819 7.937 -0.118 RESID 42 (L): N 119.352 119.352 118.361 0.991 RESID 42 (L): HA 3.767 3.767 4.202 -0.435 RESID 42 (L): C 179.152 179.152 178.691 0.461 RESID 42 (L): CA 56.964 56.964 57.473 -0.509 RESID 42 (L): CB 41.492 41.492 42.118 -0.626 RESID 42 (L): H 7.816 7.816 8.106 -0.290 RESID 43 (Q): N 118.423 118.423 117.151 1.272 RESID 43 (Q): HA 3.958 3.958 4.124 -0.166 RESID 43 (Q): C 177.081 177.081 177.135 -0.054 RESID 43 (Q): CA 58.165 58.165 57.824 0.341 RESID 43 (Q): CB 28.207 28.207 28.396 -0.189 RESID 43 (Q): H 7.785 7.785 8.056 -0.271 RESID 44 (A): N 120.300 120.300 120.229 0.071 RESID 44 (A): HA 4.161 4.161 4.193 -0.032 RESID 44 (A): C 177.823 177.823 178.156 -0.333 RESID 44 (A): CA 53.156 53.156 53.224 -0.068 RESID 44 (A): CB 18.425 18.425 18.281 0.144 RESID 44 (A): H 7.380 7.380 7.535 -0.155 RESID 45 (Y): N 118.887 118.887 118.372 0.515 RESID 45 (Y): HA 4.373 4.373 4.163 0.210 RESID 45 (Y): C 176.018 176.018 176.592 -0.574 RESID 45 (Y): CA 58.749 58.749 60.120 -1.371 RESID 45 (Y): CB 38.797 38.797 38.558 0.239 RESID 45 (Y): H 7.438 7.438 7.211 0.227 RESID 46 (K): N 124.177 124.177 115.943 8.234 RESID 46 (K): HA 4.186 4.186 4.025 0.161 RESID 46 (K): C 176.900 176.900 175.885 1.015 RESID 46 (K): CA 56.718 56.718 56.910 -0.192 RESID 46 (K): CB 32.774 32.774 29.674 3.099 RESID 46 (K): H 7.884 7.884 8.451 -0.567 RESID 47 (G): N 109.590 109.590 107.942 1.648 RESID 47 (G): C 174.029 174.029 173.679 0.350 RESID 47 (G): CA 45.597 45.597 44.632 0.965 RESID 47 (G): H 7.662 7.662 8.423 -0.761 RESID 48 (K): N 120.521 120.521 124.998 -4.477 RESID 48 (K): HA 3.921 3.921 3.872 0.049 RESID 48 (K): C 177.262 177.262 176.768 0.494 RESID 48 (K): CA 56.345 56.345 56.176 0.169 RESID 48 (K): CB 32.878 32.878 32.080 0.798 RESID 48 (K): H 8.049 8.049 8.455 -0.406 RESID 49 (G): N 110.678 110.678 109.942 0.736 RESID 49 (G): C 173.842 173.842 173.120 0.722 RESID 49 (G): CA 45.585 45.585 45.364 0.221 RESID 49 (G): H 8.604 8.604 8.196 0.408 RESID 50 (N): N 120.298 120.298 117.444 2.854 RESID 50 (N): HA 4.956 4.956 4.970 -0.014 RESID 50 (N): C 177.904 177.904 173.349 4.555 RESID 50 (N): CA 51.649 51.649 52.897 -1.248 RESID 50 (N): CB 38.943 38.943 37.419 1.524 RESID 50 (N): H 8.045 8.045 8.389 -0.344 RESID 51 (P): HA 4.272 4.272 4.233 0.039 RESID 51 (P): C 178.931 178.931 177.812 1.119 RESID 51 (P): CA 65.109 65.109 65.368 -0.259 RESID 51 (P): CB 31.834 31.834 31.994 -0.160 RESID 52 (E): N 119.291 119.291 118.075 1.216 RESID 52 (E): HA 4.059 4.059 3.986 0.073 RESID 52 (E): C 178.805 178.805 178.420 0.385 RESID 52 (E): CA 59.173 59.173 59.199 -0.026 RESID 52 (E): CB 28.685 28.685 28.301 0.384 RESID 52 (E): H 8.344 8.344 8.928 -0.584 RESID 53 (V): N 120.013 120.013 119.104 0.909 RESID 53 (V): HA 3.502 3.502 4.013 -0.511 RESID 53 (V): C 177.587 177.587 177.855 -0.268 RESID 53 (V): CA 65.946 65.946 64.020 1.926 RESID 53 (V): CB 31.475 31.475 30.875 0.600 RESID 53 (V): H 7.304 7.304 7.959 -0.655 RESID 54 (E): N 119.848 119.848 121.103 -1.255 RESID 54 (E): HA 4.048 4.048 3.958 0.090 RESID 54 (E): C 178.910 178.910 178.544 0.366 RESID 54 (E): CA 58.857 58.857 60.156 -1.299 RESID 54 (E): CB 28.699 28.699 29.141 -0.442 RESID 54 (E): H 7.820 7.820 7.556 0.264 RESID 55 (A): N 121.463 121.463 121.816 -0.353 RESID 55 (A): HA 4.145 4.145 4.206 -0.061 RESID 55 (A): C 180.920 180.920 179.863 1.057 RESID 55 (A): CA 55.259 55.259 55.127 0.132 RESID 55 (A): CB 17.800 17.800 18.475 -0.675 RESID 55 (A): H 7.701 7.701 7.773 -0.072 RESID 56 (L): N 120.343 120.343 119.264 1.079 RESID 56 (L): HA 4.145 4.145 3.963 0.182 RESID 56 (L): C 178.721 178.721 179.586 -0.865 RESID 56 (L): CA 57.899 57.899 58.389 -0.490 RESID 56 (L): CB 42.198 42.198 41.719 0.479 RESID 56 (L): H 7.656 7.656 7.762 -0.106 RESID 57 (R): N 119.950 119.950 118.748 1.202 RESID 57 (R): HA 3.821 3.821 4.027 -0.206 RESID 57 (R): C 179.667 179.667 178.817 0.850 RESID 57 (R): CA 60.187 60.187 59.948 0.239 RESID 57 (R): CB 29.185 29.185 30.057 -0.872 RESID 57 (R): H 8.350 8.350 8.556 -0.206 RESID 58 (K): N 120.501 120.501 120.179 0.322 RESID 58 (K): HA 4.030 4.030 4.006 0.024 RESID 58 (K): C 179.448 179.448 178.950 0.498 RESID 58 (K): CA 59.578 59.578 59.766 -0.188 RESID 58 (K): CB 32.369 32.369 32.262 0.107 RESID 58 (K): H 7.989 7.989 7.995 -0.006 RESID 59 (E): HA 4.144 4.144 3.911 0.233 RESID 59 (E): C 178.877 178.877 178.930 -0.053 RESID 59 (E): CA 59.419 59.419 59.673 -0.254 RESID 59 (E): CB 29.233 29.233 29.534 -0.301 RESID 59 (E): H 7.891 7.891 8.192 -0.301 RESID 60 (A): N 122.069 122.069 121.820 0.249 RESID 60 (A): HA 3.936 3.936 3.977 -0.041 RESID 60 (A): C 178.379 178.379 179.582 -1.203 RESID 60 (A): CA 54.894 54.894 55.191 -0.297 RESID 60 (A): CB 17.528 17.528 18.167 -0.639 RESID 60 (A): H 8.480 8.480 8.094 0.386 RESID 61 (A): N 121.446 121.446 120.997 0.449 RESID 61 (A): HA 4.145 4.145 3.886 0.259 RESID 61 (A): C 178.579 178.579 179.263 -0.684 RESID 61 (A): CA 55.440 55.440 55.154 0.286 RESID 61 (A): CB 18.166 18.166 18.435 -0.269 RESID 61 (A): H 7.702 7.702 8.302 -0.600 RESID 62 (A): N 119.705 119.705 121.774 -2.069 RESID 62 (A): HA 4.032 4.032 3.996 0.036 RESID 62 (A): C 180.829 180.829 179.688 1.141 RESID 62 (A): CA 54.795 54.795 54.885 -0.090 RESID 62 (A): CB 17.672 17.672 18.428 -0.756 RESID 62 (A): H 7.818 7.818 7.779 0.039 RESID 63 (I): N 121.021 121.021 119.578 1.443 RESID 63 (I): HA 3.851 3.851 4.013 -0.162 RESID 63 (I): C 178.076 178.076 177.977 0.099 RESID 63 (I): CA 64.688 64.688 65.143 -0.455 RESID 63 (I): CB 37.955 37.955 37.506 0.449 RESID 63 (I): H 7.876 7.876 8.143 -0.267 RESID 64 (R): N 121.460 121.460 120.474 0.986 RESID 64 (R): HA 3.891 3.891 3.814 0.077 RESID 64 (R): C 178.617 178.617 178.066 0.551 RESID 64 (R): CA 60.327 60.327 60.163 0.164 RESID 64 (R): CB 29.322 29.322 29.942 -0.620 RESID 64 (R): H 8.023 8.023 8.134 -0.111 RESID 65 (D): N 119.343 119.343 119.319 0.024 RESID 65 (D): HA 4.385 4.385 4.328 0.057 RESID 65 (D): C 178.827 178.827 178.646 0.181 RESID 65 (D): CA 57.313 57.313 57.612 -0.299 RESID 65 (D): CB 40.363 40.363 40.436 -0.073 RESID 65 (D): H 8.046 8.046 8.167 -0.121 RESID 66 (E): N 121.291 121.291 120.265 1.026 RESID 66 (E): HA 4.038 4.038 3.636 0.402 RESID 66 (E): C 178.410 178.410 178.717 -0.307 RESID 66 (E): CA 58.893 58.893 58.968 -0.075 RESID 66 (E): CB 29.476 29.476 29.418 0.058 RESID 66 (E): H 7.931 7.931 7.977 -0.046 RESID 67 (C): N 117.825 117.825 117.564 0.261 RESID 67 (C): HA 4.199 4.199 4.064 0.135 RESID 67 (C): C 176.095 176.095 176.959 -0.864 RESID 67 (C): CA 61.485 61.485 64.043 -2.558 RESID 67 (C): CB 27.011 27.011 27.438 -0.427 RESID 67 (C): H 8.009 8.009 8.121 -0.112 RESID 68 (Q): N 118.847 118.847 118.251 0.596 RESID 68 (Q): HA 4.117 4.117 4.130 -0.013 RESID 68 (Q): C 177.110 177.110 177.801 -0.691 RESID 68 (Q): CA 57.454 57.454 58.197 -0.743 RESID 68 (Q): CB 28.348 28.348 28.244 0.104 RESID 68 (Q): H 7.906 7.906 7.922 -0.016 RESID 69 (A): N 122.260 122.260 119.326 2.934 RESID 69 (A): HA 4.103 4.103 4.186 -0.083 RESID 69 (A): C 178.367 178.367 177.982 0.385 RESID 69 (A): CA 53.682 53.682 53.349 0.333 RESID 69 (A): CB 18.196 18.196 18.343 -0.147 RESID 69 (A): H 7.648 7.648 7.487 0.161 RESID 70 (Y): N 117.039 117.039 116.853 0.186 RESID 70 (Y): HA 4.410 4.410 4.602 -0.192 RESID 70 (Y): C 176.061 176.061 176.988 -0.927 RESID 70 (Y): CA 58.456 58.456 58.629 -0.173 RESID 70 (Y): CB 38.211 38.211 39.898 -1.687 RESID 70 (Y): H 7.541 7.541 7.244 0.297 RESID 71 (R): N 120.503 120.503 118.477 2.026 RESID 71 (R): HA 4.244 4.244 4.590 -0.346 RESID 71 (R): C 175.759 175.759 175.380 0.379 RESID 71 (R): CA 56.020 56.020 56.197 -0.177 RESID 71 (R): CB 30.629 30.629 30.970 -0.341 RESID 71 (R): H 7.541 7.541 7.955 -0.414 RESID 72 (H): N 120.119 120.119 115.694 4.425 RESID 72 (H): HA 4.664 4.664 4.602 0.062 RESID 72 (H): C 173.738 173.738 173.035 0.703 RESID 72 (H): CA 55.393 55.393 56.491 -1.098 RESID 72 (H): CB 29.761 29.761 29.947 -0.186 RESID 72 (H): H 8.126 8.126 8.203 -0.077 N HA C CA CB H RESID 4 (W): -1.334 0.115 1.225 -0.953 -0.357 0.577 RESID 5 (A): -0.429 -0.039 0.920 -0.330 0.151 -0.251 RESID 6 (E): -0.232 0.026 0.484 -0.381 -0.367 -0.713 RESID 7 (F): 1.762 -0.025 0.052 0.211 0.676 0.182 RESID 8 (K): -0.096 0.040 0.341 1.255 0.238 0.005 RESID 9 (Q): 1.021 0.089 0.368 -0.866 -0.706 -0.275 RESID 10 (R): 2.300 0.103 0.094 -0.466 0.675 0.038 RESID 11 (L): 1.215 -0.167 -0.667 -0.337 -0.952 -0.058 RESID 12 (A): -0.497 0.127 0.976 0.060 -0.651 -0.383 RESID 13 (A): 0.098 0.196 1.319 0.044 -0.612 -0.242 RESID 14 (I): 3.335 0.847 0.077 0.666 0.683 -0.135 RESID 15 (K): 1.698 0.014 -0.031 0.421 -0.181 0.426 RESID 16 (T): -1.228 -0.008 -0.117 -0.156 0.815 -0.136 RESID 17 (R): 1.404 -0.117 -0.422 -0.114 0.349 -0.246 RESID 18 (C): 1.376 -0.657 -0.045 -0.415 -0.407 0.556 RESID 19 (Q): -1.669 -0.173 -1.674 -1.006 -0.796 -0.310 RESID 20 (A): 1.115 0.156 -0.501 -1.069 -0.322 -0.450 RESID 21 (L): 4.811 0.009 1.004 0.551 3.366 -0.821 RESID 22 (G): 5.790 ----- -0.713 0.725 ----- 0.441 RESID 23 (G): -2.853 ----- 0.071 -1.024 ----- -0.601 RESID 24 (S): 2.548 0.021 1.364 -0.090 0.505 0.410 RESID 25 (E): 0.202 -0.179 2.499 1.050 -0.206 0.197 RESID 26 (A): 0.490 -0.124 1.138 1.448 -0.489 0.664 RESID 27 (E): -0.481 0.416 1.084 -0.094 1.346 0.139 RESID 28 (C): 2.650 -0.124 -0.440 -0.200 -0.261 0.577 RESID 29 (A): 0.468 0.250 0.892 -0.181 -0.362 0.507 RESID 30 (A): 0.157 0.369 1.119 0.357 -0.357 0.237 RESID 31 (F): 3.589 0.265 -0.467 1.093 1.353 0.302 RESID 32 (E): -0.672 -0.021 -0.056 -0.337 -0.522 0.152 RESID 33 (K): -1.110 0.051 0.335 -0.373 -0.166 -0.448 RESID 34 (E): 2.017 0.160 0.747 0.169 0.135 -0.469 RESID 35 (I): 1.806 0.111 -0.888 0.043 1.012 -0.361 RESID 36 (A): 0.962 0.072 1.127 -0.062 -0.468 0.227 RESID 37 (A): 1.193 0.027 0.338 0.268 -0.784 -0.243 RESID 38 (F): 2.260 0.042 -0.664 0.688 0.093 -0.508 RESID 39 (E): 0.959 -0.356 0.699 0.725 0.664 0.130 RESID 40 (S): 0.097 -0.075 0.615 0.609 -0.296 0.012 RESID 41 (E): 2.901 -0.054 0.548 0.698 -0.534 -0.118 RESID 42 (L): 0.991 -0.435 0.461 -0.509 -0.626 -0.290 RESID 43 (Q): 1.272 -0.166 -0.054 0.341 -0.189 -0.271 RESID 44 (A): 0.071 -0.032 -0.333 -0.068 0.144 -0.155 RESID 45 (Y): 0.515 0.210 -0.574 -1.371 0.239 0.227 RESID 46 (K): 8.234 0.161 1.015 -0.192 3.099 -0.567 RESID 47 (G): 1.648 ----- 0.350 0.965 ----- -0.761 RESID 48 (K): -4.477 0.049 0.494 0.169 0.798 -0.406 RESID 49 (G): 0.736 ----- 0.722 0.221 ----- 0.408 RESID 50 (N): 2.854 -0.014 4.555 -1.248 1.524 -0.344 RESID 51 (P): ----- 0.039 1.119 -0.259 -0.160 ----- RESID 52 (E): 1.216 0.073 0.385 -0.026 0.384 -0.584 RESID 53 (V): 0.909 -0.511 -0.268 1.926 0.600 -0.655 RESID 54 (E): -1.255 0.090 0.366 -1.299 -0.442 0.264 RESID 55 (A): -0.353 -0.061 1.057 0.132 -0.675 -0.072 RESID 56 (L): 1.079 0.182 -0.865 -0.490 0.479 -0.106 RESID 57 (R): 1.202 -0.206 0.850 0.239 -0.872 -0.206 RESID 58 (K): 0.322 0.024 0.498 -0.188 0.107 -0.006 RESID 59 (E): ----- 0.233 -0.053 -0.254 -0.301 -0.301 RESID 60 (A): 0.249 -0.041 -1.203 -0.297 -0.639 0.386 RESID 61 (A): 0.449 0.259 -0.684 0.286 -0.269 -0.600 RESID 62 (A): -2.069 0.036 1.141 -0.090 -0.756 0.039 RESID 63 (I): 1.443 -0.162 0.099 -0.455 0.449 -0.267 RESID 64 (R): 0.986 0.077 0.551 0.164 -0.620 -0.111 RESID 65 (D): 0.024 0.057 0.181 -0.299 -0.073 -0.121 RESID 66 (E): 1.026 0.402 -0.307 -0.075 0.058 -0.046 RESID 67 (C): 0.261 0.135 -0.864 -2.558 -0.427 -0.112 RESID 68 (Q): 0.596 -0.013 -0.691 -0.743 0.104 -0.016 RESID 69 (A): 2.934 -0.083 0.385 0.333 -0.147 0.161 RESID 70 (Y): 0.186 -0.192 -0.927 -0.173 -1.687 0.297 RESID 71 (R): 2.026 -0.346 0.379 -0.177 -0.341 -0.414 RESID 72 (H): 4.425 0.062 0.703 -1.098 -0.186 -0.077 DATA CS_STAT_INFO N RMS: 2.132 ppm Count: 67 Average Difference: -0.972 +/- 1.912 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 74 Average Difference: -0.025 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 70 Average Difference: -0.326 +/- 0.914 ppm DATA CS_STAT_INFO CA RMS: 0.749 ppm Count: 70 Average Difference: 0.092 +/- 0.749 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 66 Average Difference: 0.001 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 68 Average Difference: 0.084 +/- 0.361 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.728 -0.366 RESID 3 (S): C 176.187 176.187 174.940 1.247 RESID 3 (S): CA 55.064 55.064 57.792 -2.728 RESID 3 (S): CB 61.154 61.154 63.231 -2.077 RESID 4 (W): N 122.487 122.487 124.987 -2.500 RESID 4 (W): HA 4.532 4.532 4.345 0.187 RESID 4 (W): C 177.481 177.481 176.448 1.033 RESID 4 (W): CA 59.541 59.541 61.664 -2.123 RESID 4 (W): CB 29.557 29.557 29.661 -0.104 RESID 4 (W): H 8.287 8.287 8.221 0.066 RESID 5 (A): N 121.306 121.306 121.186 0.120 RESID 5 (A): HA 3.882 3.882 4.014 -0.132 RESID 5 (A): C 180.462 180.462 179.750 0.712 RESID 5 (A): CA 55.398 55.398 55.907 -0.509 RESID 5 (A): CB 18.029 18.029 17.854 0.175 RESID 5 (A): H 8.287 8.287 8.725 -0.438 RESID 6 (E): N 118.841 118.841 118.985 -0.144 RESID 6 (E): HA 4.062 4.062 4.074 -0.012 RESID 6 (E): C 179.425 179.425 178.971 0.454 RESID 6 (E): CA 59.242 59.242 59.837 -0.595 RESID 6 (E): CB 29.217 29.217 29.511 -0.294 RESID 6 (E): H 7.805 7.805 8.329 -0.524 RESID 7 (F): N 120.314 120.314 119.323 0.991 RESID 7 (F): HA 4.365 4.365 4.342 0.023 RESID 7 (F): C 178.168 178.168 177.717 0.451 RESID 7 (F): CA 61.400 61.400 61.634 -0.234 RESID 7 (F): CB 39.174 39.174 39.080 0.094 RESID 7 (F): H 7.950 7.950 7.833 0.117 RESID 8 (K): N 119.370 119.370 119.788 -0.418 RESID 8 (K): HA 3.807 3.807 3.725 0.082 RESID 8 (K): C 179.501 179.501 178.872 0.629 RESID 8 (K): CA 60.102 60.102 59.720 0.382 RESID 8 (K): CB 31.793 31.793 32.110 -0.317 RESID 8 (K): H 8.214 8.214 8.504 -0.290 RESID 9 (Q): N 120.219 120.219 118.939 1.280 RESID 9 (Q): HA 4.075 4.075 3.985 0.090 RESID 9 (Q): C 178.818 178.818 178.562 0.256 RESID 9 (Q): CA 58.598 58.598 59.398 -0.800 RESID 9 (Q): CB 28.100 28.100 28.759 -0.659 RESID 9 (Q): H 7.859 7.859 8.149 -0.290 RESID 10 (R): N 122.005 122.005 120.116 1.889 RESID 10 (R): HA 4.053 4.053 3.924 0.129 RESID 10 (R): C 179.057 179.057 178.968 0.089 RESID 10 (R): CA 59.075 59.075 59.603 -0.528 RESID 10 (R): CB 30.535 30.535 29.875 0.660 RESID 10 (R): H 8.135 8.135 7.999 0.136 RESID 11 (L): N 120.796 120.796 119.384 1.412 RESID 11 (L): HA 3.641 3.641 3.802 -0.161 RESID 11 (L): C 177.921 177.921 178.291 -0.370 RESID 11 (L): CA 57.226 57.226 57.724 -0.498 RESID 11 (L): CB 40.604 40.604 41.480 -0.876 RESID 11 (L): H 8.066 8.066 8.080 -0.014 RESID 12 (A): N 121.596 121.596 122.252 -0.656 RESID 12 (A): HA 4.013 4.013 3.845 0.168 RESID 12 (A): C 180.299 180.299 179.184 1.115 RESID 12 (A): CA 55.055 55.055 55.187 -0.132 RESID 12 (A): CB 17.431 17.431 17.980 -0.549 RESID 12 (A): H 7.670 7.670 8.048 -0.378 RESID 13 (A): N 121.486 121.486 121.434 0.052 RESID 13 (A): HA 4.162 4.162 3.986 0.176 RESID 13 (A): C 180.732 180.732 179.536 1.196 RESID 13 (A): CA 54.881 54.881 54.958 -0.077 RESID 13 (A): CB 17.816 17.816 18.324 -0.508 RESID 13 (A): H 7.601 7.601 7.944 -0.343 RESID 14 (I): N 121.912 121.912 118.305 3.607 RESID 14 (I): HA 3.674 3.674 3.143 0.531 RESID 14 (I): C 177.883 177.883 177.739 0.144 RESID 14 (I): CA 65.821 65.821 65.006 0.815 RESID 14 (I): CB 38.078 38.078 37.510 0.568 RESID 14 (I): H 7.843 7.843 7.932 -0.089 RESID 15 (K): N 121.705 121.705 120.496 1.209 RESID 15 (K): HA 3.837 3.837 3.809 0.028 RESID 15 (K): C 178.896 178.896 178.691 0.205 RESID 15 (K): CA 60.438 60.438 60.090 0.348 RESID 15 (K): CB 32.117 32.117 32.325 -0.208 RESID 15 (K): H 8.439 8.439 8.156 0.283 RESID 16 (T): N 115.218 115.218 116.861 -1.643 RESID 16 (T): HA 3.919 3.919 3.903 0.016 RESID 16 (T): C 176.872 176.872 176.843 0.029 RESID 16 (T): CA 66.297 66.297 67.269 -0.972 RESID 16 (T): CB 69.045 69.045 68.637 0.408 RESID 16 (T): H 7.936 7.936 8.173 -0.237 RESID 17 (R): N 122.508 122.508 120.716 1.792 RESID 17 (R): HA 4.019 4.019 3.987 0.032 RESID 17 (R): C 178.281 178.281 178.253 0.028 RESID 17 (R): CA 58.970 58.970 59.688 -0.718 RESID 17 (R): CB 30.138 30.138 29.885 0.253 RESID 17 (R): H 7.781 7.781 7.898 -0.117 RESID 18 (C): N 119.296 119.296 117.864 1.432 RESID 18 (C): HA 3.474 3.474 4.232 -0.758 RESID 18 (C): C 176.151 176.151 176.237 -0.086 RESID 18 (C): CA 61.355 61.355 61.590 -0.235 RESID 18 (C): CB 26.572 26.572 27.244 -0.672 RESID 18 (C): H 8.158 8.158 7.516 0.642 RESID 19 (Q): N 116.825 116.825 117.770 -0.945 RESID 19 (Q): HA 4.040 4.040 4.255 -0.215 RESID 19 (Q): C 176.178 176.178 177.676 -1.498 RESID 19 (Q): CA 57.379 57.379 58.476 -1.097 RESID 19 (Q): CB 28.284 28.284 29.170 -0.886 RESID 19 (Q): H 7.523 7.523 8.037 -0.514 RESID 20 (A): N 121.265 121.265 120.432 0.833 RESID 20 (A): HA 4.361 4.361 4.279 0.082 RESID 20 (A): C 177.491 177.491 177.612 -0.121 RESID 20 (A): CA 51.870 51.870 52.318 -0.448 RESID 20 (A): CB 19.191 19.191 19.738 -0.547 RESID 20 (A): H 7.322 7.322 7.702 -0.380 RESID 21 (L): N 120.570 120.570 118.730 1.840 RESID 21 (L): HA 4.030 4.030 3.992 0.038 RESID 21 (L): C 177.889 177.889 177.714 0.175 RESID 21 (L): CA 55.960 55.960 54.604 1.356 RESID 21 (L): CB 42.488 42.488 39.433 3.055 RESID 21 (L): H 7.200 7.200 7.871 -0.671 RESID 22 (G): N 109.881 109.881 107.425 2.456 RESID 22 (G): C 174.896 174.896 175.414 -0.518 RESID 22 (G): CA 45.562 45.562 46.327 -0.765 RESID 22 (G): H 8.454 8.454 8.461 -0.007 RESID 23 (G): N 107.014 107.014 108.191 -1.177 RESID 23 (G): C 174.347 174.347 174.059 0.288 RESID 23 (G): CA 45.514 45.514 44.616 0.898 RESID 23 (G): H 7.759 7.759 8.306 -0.547 RESID 24 (S): N 116.572 116.572 117.130 -0.558 RESID 24 (S): HA 4.519 4.519 4.753 -0.234 RESID 24 (S): C 175.184 175.184 174.640 0.544 RESID 24 (S): CA 57.853 57.853 57.500 0.353 RESID 24 (S): CB 64.487 64.487 64.975 -0.488 RESID 24 (S): H 8.096 8.096 8.194 -0.098 RESID 25 (E): N 126.083 126.083 127.086 -1.003 RESID 25 (E): HA 3.853 3.853 3.999 -0.146 RESID 25 (E): C 178.773 178.773 177.795 0.978 RESID 25 (E): CA 59.974 59.974 58.961 1.013 RESID 25 (E): CB 29.182 29.182 29.007 0.175 RESID 25 (E): H 9.042 9.042 9.170 -0.128 RESID 26 (A): N 121.614 121.614 122.981 -1.367 RESID 26 (A): HA 4.147 4.147 4.212 -0.065 RESID 26 (A): C 180.987 180.987 179.238 1.749 RESID 26 (A): CA 54.991 54.991 54.195 0.796 RESID 26 (A): CB 18.099 18.099 18.184 -0.085 RESID 26 (A): H 8.514 8.514 8.042 0.472 RESID 27 (E): N 119.564 119.564 119.971 -0.407 RESID 27 (E): HA 4.111 4.111 3.409 0.702 RESID 27 (E): C 179.198 179.198 178.196 1.002 RESID 27 (E): CA 58.826 58.826 59.594 -0.768 RESID 27 (E): CB 29.958 29.958 29.225 0.733 RESID 27 (E): H 7.757 7.757 8.412 -0.655 RESID 28 (C): N 120.060 120.060 116.722 3.338 RESID 28 (C): HA 4.131 4.131 4.232 -0.101 RESID 28 (C): C 176.521 176.521 176.906 -0.385 RESID 28 (C): CA 63.711 63.711 63.691 0.020 RESID 28 (C): CB 26.601 26.601 27.214 -0.613 RESID 28 (C): H 8.145 8.145 7.651 0.494 RESID 29 (A): N 122.930 122.930 122.078 0.852 RESID 29 (A): HA 4.210 4.210 3.951 0.259 RESID 29 (A): C 179.659 179.659 178.931 0.728 RESID 29 (A): CA 54.894 54.894 55.039 -0.145 RESID 29 (A): CB 17.701 17.701 18.051 -0.350 RESID 29 (A): H 8.342 8.342 7.450 0.891 RESID 30 (A): N 121.235 121.235 121.338 -0.103 RESID 30 (A): HA 4.225 4.225 3.951 0.274 RESID 30 (A): C 180.452 180.452 179.574 0.878 RESID 30 (A): CA 54.960 54.960 54.871 0.089 RESID 30 (A): CB 17.749 17.749 18.110 -0.361 RESID 30 (A): H 7.676 7.676 8.043 -0.367 RESID 31 (F): N 121.297 121.297 118.010 3.287 RESID 31 (F): HA 4.341 4.341 4.231 0.110 RESID 31 (F): C 177.355 177.355 178.347 -0.992 RESID 31 (F): CA 61.019 61.019 58.702 2.317 RESID 31 (F): CB 39.314 39.314 37.481 1.833 RESID 31 (F): H 8.086 8.086 7.555 0.531 RESID 32 (E): N 119.861 119.861 120.176 -0.315 RESID 32 (E): HA 3.784 3.784 3.880 -0.096 RESID 32 (E): C 178.906 178.906 179.097 -0.191 RESID 32 (E): CA 59.944 59.944 60.411 -0.467 RESID 32 (E): CB 28.943 28.943 29.302 -0.359 RESID 32 (E): H 8.417 8.417 8.307 0.110 RESID 33 (K): N 118.133 118.133 119.820 -1.687 RESID 33 (K): HA 4.044 4.044 4.027 0.017 RESID 33 (K): C 179.471 179.471 178.910 0.561 RESID 33 (K): CA 59.397 59.397 59.789 -0.392 RESID 33 (K): CB 32.231 32.231 32.580 -0.349 RESID 33 (K): H 7.491 7.491 8.012 -0.521 RESID 34 (E): N 121.763 121.763 120.077 1.686 RESID 34 (E): HA 4.117 4.117 3.984 0.133 RESID 34 (E): C 179.955 179.955 179.340 0.615 RESID 34 (E): CA 59.516 59.516 59.536 -0.021 RESID 34 (E): CB 29.463 29.463 29.470 -0.007 RESID 34 (E): H 7.699 7.699 8.303 -0.604 RESID 35 (I): N 121.167 121.167 119.219 1.948 RESID 35 (I): HA 3.783 3.783 3.675 0.108 RESID 35 (I): C 177.219 177.219 178.034 -0.815 RESID 35 (I): CA 63.961 63.961 63.797 0.164 RESID 35 (I): CB 37.656 37.656 36.749 0.906 RESID 35 (I): H 8.120 8.120 8.446 -0.326 RESID 36 (A): N 124.132 124.132 122.555 1.577 RESID 36 (A): HA 4.346 4.346 3.963 0.383 RESID 36 (A): C 180.915 180.915 179.617 1.298 RESID 36 (A): CA 55.004 55.004 55.462 -0.458 RESID 36 (A): CB 17.760 17.760 18.000 -0.240 RESID 36 (A): H 8.161 8.161 8.022 0.139 RESID 37 (A): N 121.980 121.980 120.987 0.993 RESID 37 (A): HA 4.190 4.190 4.139 0.051 RESID 37 (A): C 180.126 180.126 179.690 0.436 RESID 37 (A): CA 55.040 55.040 54.858 0.182 RESID 37 (A): CB 17.600 17.600 18.367 -0.767 RESID 37 (A): H 7.887 7.887 8.127 -0.240 RESID 38 (F): N 121.517 121.517 119.132 2.385 RESID 38 (F): HA 4.193 4.193 4.109 0.084 RESID 38 (F): C 177.044 177.044 177.793 -0.749 RESID 38 (F): CA 61.485 61.485 61.445 0.040 RESID 38 (F): CB 39.077 39.077 38.956 0.121 RESID 38 (F): H 7.751 7.751 8.244 -0.493 RESID 39 (E): N 118.815 118.815 117.805 1.010 RESID 39 (E): HA 3.638 3.638 3.924 -0.286 RESID 39 (E): C 179.591 179.591 178.836 0.755 RESID 39 (E): CA 60.421 60.421 59.695 0.726 RESID 39 (E): CB 29.862 29.862 29.151 0.711 RESID 39 (E): H 8.746 8.746 8.662 0.084 RESID 40 (S): N 115.384 115.384 115.689 -0.305 RESID 40 (S): HA 4.176 4.176 4.200 -0.024 RESID 40 (S): C 177.354 177.354 176.829 0.525 RESID 40 (S): CA 61.771 61.771 61.428 0.343 RESID 40 (S): CB 62.786 62.786 63.133 -0.347 RESID 40 (S): H 8.171 8.171 8.101 0.070 RESID 41 (E): N 123.650 123.650 120.162 3.488 RESID 41 (E): HA 4.073 4.073 4.111 -0.038 RESID 41 (E): C 179.360 179.360 178.803 0.557 RESID 41 (E): CA 59.510 59.510 58.023 1.486 RESID 41 (E): CB 29.521 29.521 29.773 -0.252 RESID 41 (E): H 7.819 7.819 8.078 -0.259 RESID 42 (L): N 119.352 119.352 119.254 0.098 RESID 42 (L): HA 3.767 3.767 4.153 -0.386 RESID 42 (L): C 179.152 179.152 178.677 0.475 RESID 42 (L): CA 56.964 56.964 57.389 -0.425 RESID 42 (L): CB 41.492 41.492 42.298 -0.806 RESID 42 (L): H 7.816 7.816 8.002 -0.186 RESID 43 (Q): N 118.423 118.423 118.067 0.356 RESID 43 (Q): HA 3.958 3.958 4.109 -0.151 RESID 43 (Q): C 177.081 177.081 177.406 -0.325 RESID 43 (Q): CA 58.165 58.165 58.142 0.023 RESID 43 (Q): CB 28.207 28.207 28.206 0.001 RESID 43 (Q): H 7.785 7.785 8.075 -0.290 RESID 44 (A): N 120.300 120.300 121.345 -1.045 RESID 44 (A): HA 4.161 4.161 4.163 -0.002 RESID 44 (A): C 177.823 177.823 178.686 -0.863 RESID 44 (A): CA 53.156 53.156 53.541 -0.385 RESID 44 (A): CB 18.425 18.425 17.990 0.435 RESID 44 (A): H 7.380 7.380 7.670 -0.290 RESID 45 (Y): N 118.887 118.887 117.449 1.438 RESID 45 (Y): HA 4.373 4.373 4.215 0.158 RESID 45 (Y): C 176.018 176.018 176.072 -0.054 RESID 45 (Y): CA 58.749 58.749 59.212 -0.463 RESID 45 (Y): CB 38.797 38.797 38.286 0.511 RESID 45 (Y): H 7.438 7.438 7.271 0.167 RESID 46 (K): N 124.177 124.177 115.442 8.735 RESID 46 (K): HA 4.186 4.186 4.042 0.144 RESID 46 (K): C 176.900 176.900 176.482 0.418 RESID 46 (K): CA 56.718 56.718 57.368 -0.650 RESID 46 (K): CB 32.774 32.774 31.023 1.751 RESID 46 (K): H 7.884 7.884 7.854 0.030 RESID 47 (G): N 109.590 109.590 106.733 2.857 RESID 47 (G): C 174.029 174.029 174.973 -0.944 RESID 47 (G): CA 45.597 45.597 44.191 1.406 RESID 47 (G): H 7.662 7.662 8.655 -0.993 RESID 48 (K): N 120.521 120.521 121.491 -0.970 RESID 48 (K): HA 3.921 3.921 4.065 -0.144 RESID 48 (K): C 177.262 177.262 177.420 -0.158 RESID 48 (K): CA 56.345 56.345 57.564 -1.219 RESID 48 (K): CB 32.878 32.878 32.130 0.748 RESID 48 (K): H 8.049 8.049 8.130 -0.081 RESID 49 (G): N 110.678 110.678 106.043 4.635 RESID 49 (G): C 173.842 173.842 175.027 -1.185 RESID 49 (G): CA 45.585 45.585 45.893 -0.308 RESID 49 (G): H 8.604 8.604 8.571 0.033 RESID 50 (N): N 120.298 120.298 117.933 2.365 RESID 50 (N): HA 4.956 4.956 5.114 -0.158 RESID 50 (N): C 177.904 177.904 174.106 3.798 RESID 50 (N): CA 51.649 51.649 50.413 1.236 RESID 50 (N): CB 38.943 38.943 40.312 -1.369 RESID 50 (N): H 8.045 8.045 7.687 0.358 RESID 51 (P): HA 4.272 4.272 4.305 -0.033 RESID 51 (P): C 178.931 178.931 177.978 0.953 RESID 51 (P): CA 65.109 65.109 64.604 0.505 RESID 51 (P): CB 31.834 31.834 32.133 -0.298 RESID 52 (E): N 119.291 119.291 119.410 -0.119 RESID 52 (E): HA 4.059 4.059 4.256 -0.197 RESID 52 (E): C 178.805 178.805 178.645 0.160 RESID 52 (E): CA 59.173 59.173 59.648 -0.475 RESID 52 (E): CB 28.685 28.685 28.315 0.370 RESID 52 (E): H 8.344 8.344 8.759 -0.415 RESID 53 (V): N 120.013 120.013 118.857 1.156 RESID 53 (V): HA 3.502 3.502 3.966 -0.464 RESID 53 (V): C 177.587 177.587 178.243 -0.656 RESID 53 (V): CA 65.946 65.946 65.065 0.881 RESID 53 (V): CB 31.475 31.475 31.184 0.291 RESID 53 (V): H 7.304 7.304 7.573 -0.269 RESID 54 (E): N 119.848 119.848 121.467 -1.619 RESID 54 (E): HA 4.048 4.048 4.066 -0.018 RESID 54 (E): C 178.910 178.910 178.877 0.033 RESID 54 (E): CA 58.857 58.857 59.945 -1.088 RESID 54 (E): CB 28.699 28.699 29.478 -0.779 RESID 54 (E): H 7.820 7.820 7.670 0.150 RESID 55 (A): N 121.463 121.463 122.540 -1.077 RESID 55 (A): HA 4.145 4.145 4.225 -0.080 RESID 55 (A): C 180.920 180.920 179.734 1.186 RESID 55 (A): CA 55.259 55.259 55.275 -0.016 RESID 55 (A): CB 17.800 17.800 18.667 -0.867 RESID 55 (A): H 7.701 7.701 8.605 -0.904 RESID 56 (L): N 120.343 120.343 120.067 0.276 RESID 56 (L): HA 4.145 4.145 4.000 0.145 RESID 56 (L): C 178.721 178.721 179.079 -0.358 RESID 56 (L): CA 57.899 57.899 58.303 -0.404 RESID 56 (L): CB 42.198 42.198 41.315 0.883 RESID 56 (L): H 7.656 7.656 7.725 -0.069 RESID 57 (R): N 119.950 119.950 118.516 1.434 RESID 57 (R): HA 3.821 3.821 3.921 -0.100 RESID 57 (R): C 179.667 179.667 178.455 1.212 RESID 57 (R): CA 60.187 60.187 60.121 0.066 RESID 57 (R): CB 29.185 29.185 30.170 -0.985 RESID 57 (R): H 8.350 8.350 8.185 0.165 RESID 58 (K): N 120.501 120.501 119.900 0.601 RESID 58 (K): HA 4.030 4.030 3.993 0.037 RESID 58 (K): C 179.448 179.448 178.806 0.642 RESID 58 (K): CA 59.578 59.578 59.862 -0.284 RESID 58 (K): CB 32.369 32.369 32.213 0.156 RESID 58 (K): H 7.989 7.989 8.063 -0.074 RESID 59 (E): HA 4.144 4.144 3.929 0.215 RESID 59 (E): C 178.877 178.877 178.884 -0.007 RESID 59 (E): CA 59.419 59.419 59.568 -0.149 RESID 59 (E): CB 29.233 29.233 29.590 -0.357 RESID 59 (E): H 7.891 7.891 8.343 -0.452 RESID 60 (A): N 122.069 122.069 121.666 0.403 RESID 60 (A): HA 3.936 3.936 3.963 -0.027 RESID 60 (A): C 178.379 178.379 179.565 -1.186 RESID 60 (A): CA 54.894 54.894 55.208 -0.314 RESID 60 (A): CB 17.528 17.528 18.197 -0.669 RESID 60 (A): H 8.480 8.480 8.028 0.452 RESID 61 (A): N 121.446 121.446 121.405 0.041 RESID 61 (A): HA 4.145 4.145 3.986 0.159 RESID 61 (A): C 178.579 178.579 179.375 -0.796 RESID 61 (A): CA 55.440 55.440 54.922 0.518 RESID 61 (A): CB 18.166 18.166 18.479 -0.313 RESID 61 (A): H 7.702 7.702 8.074 -0.372 RESID 62 (A): N 119.705 119.705 121.724 -2.019 RESID 62 (A): HA 4.032 4.032 3.966 0.066 RESID 62 (A): C 180.829 180.829 179.588 1.241 RESID 62 (A): CA 54.795 54.795 54.877 -0.082 RESID 62 (A): CB 17.672 17.672 18.417 -0.745 RESID 62 (A): H 7.818 7.818 7.755 0.063 RESID 63 (I): N 121.021 121.021 119.364 1.657 RESID 63 (I): HA 3.851 3.851 3.581 0.270 RESID 63 (I): C 178.076 178.076 177.858 0.218 RESID 63 (I): CA 64.688 64.688 65.461 -0.773 RESID 63 (I): CB 37.955 37.955 37.453 0.502 RESID 63 (I): H 7.876 7.876 8.065 -0.189 RESID 64 (R): N 121.460 121.460 120.620 0.840 RESID 64 (R): HA 3.891 3.891 3.827 0.064 RESID 64 (R): C 178.617 178.617 178.115 0.502 RESID 64 (R): CA 60.327 60.327 60.256 0.071 RESID 64 (R): CB 29.322 29.322 29.972 -0.650 RESID 64 (R): H 8.023 8.023 8.162 -0.139 RESID 65 (D): N 119.343 119.343 119.230 0.113 RESID 65 (D): HA 4.385 4.385 4.305 0.080 RESID 65 (D): C 178.827 178.827 178.828 -0.001 RESID 65 (D): CA 57.313 57.313 57.205 0.108 RESID 65 (D): CB 40.363 40.363 39.911 0.452 RESID 65 (D): H 8.046 8.046 8.156 -0.110 RESID 66 (E): N 121.291 121.291 119.943 1.348 RESID 66 (E): HA 4.038 4.038 3.618 0.420 RESID 66 (E): C 178.410 178.410 178.616 -0.206 RESID 66 (E): CA 58.893 58.893 59.190 -0.296 RESID 66 (E): CB 29.476 29.476 29.418 0.058 RESID 66 (E): H 7.931 7.931 7.904 0.027 RESID 67 (C): N 117.825 117.825 117.778 0.047 RESID 67 (C): HA 4.199 4.199 4.144 0.055 RESID 67 (C): C 176.095 176.095 177.138 -1.043 RESID 67 (C): CA 61.485 61.485 63.928 -2.443 RESID 67 (C): CB 27.011 27.011 27.578 -0.568 RESID 67 (C): H 8.009 8.009 8.174 -0.165 RESID 68 (Q): N 118.847 118.847 118.156 0.691 RESID 68 (Q): HA 4.117 4.117 4.131 -0.014 RESID 68 (Q): C 177.110 177.110 177.640 -0.530 RESID 68 (Q): CA 57.454 57.454 58.476 -1.022 RESID 68 (Q): CB 28.348 28.348 28.387 -0.038 RESID 68 (Q): H 7.906 7.906 7.967 -0.061 RESID 69 (A): N 122.260 122.260 119.097 3.163 RESID 69 (A): HA 4.103 4.103 4.175 -0.072 RESID 69 (A): C 178.367 178.367 177.936 0.431 RESID 69 (A): CA 53.682 53.682 53.367 0.315 RESID 69 (A): CB 18.196 18.196 18.331 -0.135 RESID 69 (A): H 7.648 7.648 7.509 0.139 RESID 70 (Y): N 117.039 117.039 117.372 -0.333 RESID 70 (Y): HA 4.410 4.410 4.573 -0.163 RESID 70 (Y): C 176.061 176.061 176.925 -0.864 RESID 70 (Y): CA 58.456 58.456 58.477 -0.021 RESID 70 (Y): CB 38.211 38.211 40.119 -1.908 RESID 70 (Y): H 7.541 7.541 7.246 0.295 RESID 71 (R): N 120.503 120.503 118.763 1.740 RESID 71 (R): HA 4.244 4.244 4.567 -0.323 RESID 71 (R): C 175.759 175.759 175.252 0.507 RESID 71 (R): CA 56.020 56.020 56.131 -0.111 RESID 71 (R): CB 30.629 30.629 30.858 -0.229 RESID 71 (R): H 7.541 7.541 8.290 -0.749 RESID 72 (H): N 120.119 120.119 116.176 3.943 RESID 72 (H): HA 4.664 4.664 4.614 0.050 RESID 72 (H): C 173.738 173.738 173.014 0.724 RESID 72 (H): CA 55.393 55.393 56.414 -1.021 RESID 72 (H): CB 29.761 29.761 30.117 -0.357 RESID 72 (H): H 8.126 8.126 8.191 -0.065 N HA C CA CB H RESID 4 (W): -2.500 0.187 1.033 -2.123 -0.104 0.066 RESID 5 (A): 0.120 -0.132 0.712 -0.509 0.175 -0.438 RESID 6 (E): -0.144 -0.012 0.454 -0.595 -0.294 -0.524 RESID 7 (F): 0.991 0.023 0.451 -0.234 0.094 0.117 RESID 8 (K): -0.418 0.082 0.629 0.382 -0.317 -0.290 RESID 9 (Q): 1.280 0.090 0.256 -0.800 -0.659 -0.290 RESID 10 (R): 1.889 0.129 0.089 -0.528 0.660 0.136 RESID 11 (L): 1.412 -0.161 -0.370 -0.498 -0.876 -0.014 RESID 12 (A): -0.656 0.168 1.115 -0.132 -0.549 -0.378 RESID 13 (A): 0.052 0.176 1.196 -0.077 -0.508 -0.343 RESID 14 (I): 3.607 0.531 0.144 0.815 0.568 -0.089 RESID 15 (K): 1.209 0.028 0.205 0.348 -0.208 0.283 RESID 16 (T): -1.643 0.016 0.029 -0.972 0.408 -0.237 RESID 17 (R): 1.792 0.032 0.028 -0.718 0.253 -0.117 RESID 18 (C): 1.432 -0.758 -0.086 -0.235 -0.672 0.642 RESID 19 (Q): -0.945 -0.215 -1.498 -1.097 -0.886 -0.514 RESID 20 (A): 0.833 0.082 -0.121 -0.448 -0.547 -0.380 RESID 21 (L): 1.840 0.038 0.175 1.356 3.055 -0.671 RESID 22 (G): 2.456 ----- -0.518 -0.765 ----- -0.007 RESID 23 (G): -1.177 ----- 0.288 0.898 ----- -0.547 RESID 24 (S): -0.558 -0.234 0.544 0.353 -0.488 -0.098 RESID 25 (E): -1.003 -0.146 0.978 1.013 0.175 -0.128 RESID 26 (A): -1.367 -0.065 1.749 0.796 -0.085 0.472 RESID 27 (E): -0.407 0.702 1.002 -0.768 0.733 -0.655 RESID 28 (C): 3.338 -0.101 -0.385 0.020 -0.613 0.494 RESID 29 (A): 0.852 0.259 0.728 -0.145 -0.350 0.891 RESID 30 (A): -0.103 0.274 0.878 0.089 -0.361 -0.367 RESID 31 (F): 3.287 0.110 -0.992 2.317 1.833 0.531 RESID 32 (E): -0.315 -0.096 -0.191 -0.467 -0.359 0.110 RESID 33 (K): -1.687 0.017 0.561 -0.392 -0.349 -0.521 RESID 34 (E): 1.686 0.133 0.615 -0.021 -0.007 -0.604 RESID 35 (I): 1.948 0.108 -0.815 0.164 0.906 -0.326 RESID 36 (A): 1.577 0.383 1.298 -0.458 -0.240 0.139 RESID 37 (A): 0.993 0.051 0.436 0.182 -0.767 -0.240 RESID 38 (F): 2.385 0.084 -0.749 0.040 0.121 -0.493 RESID 39 (E): 1.010 -0.286 0.755 0.726 0.711 0.084 RESID 40 (S): -0.305 -0.024 0.525 0.343 -0.347 0.070 RESID 41 (E): 3.488 -0.038 0.557 1.486 -0.252 -0.259 RESID 42 (L): 0.098 -0.386 0.475 -0.425 -0.806 -0.186 RESID 43 (Q): 0.356 -0.151 -0.325 0.023 0.001 -0.290 RESID 44 (A): -1.045 -0.002 -0.863 -0.385 0.435 -0.290 RESID 45 (Y): 1.438 0.158 -0.054 -0.463 0.511 0.167 RESID 46 (K): 8.735 0.144 0.418 -0.650 1.751 0.030 RESID 47 (G): 2.857 ----- -0.944 1.406 ----- -0.993 RESID 48 (K): -0.970 -0.144 -0.158 -1.219 0.748 -0.081 RESID 49 (G): 4.635 ----- -1.185 -0.308 ----- 0.033 RESID 50 (N): 2.365 -0.158 3.798 1.236 -1.369 0.358 RESID 51 (P): ----- -0.033 0.953 0.505 -0.298 ----- RESID 52 (E): -0.119 -0.197 0.160 -0.475 0.370 -0.415 RESID 53 (V): 1.156 -0.464 -0.656 0.881 0.291 -0.269 RESID 54 (E): -1.619 -0.018 0.033 -1.088 -0.779 0.150 RESID 55 (A): -1.077 -0.080 1.186 -0.016 -0.867 -0.904 RESID 56 (L): 0.276 0.145 -0.358 -0.404 0.883 -0.069 RESID 57 (R): 1.434 -0.100 1.212 0.066 -0.985 0.165 RESID 58 (K): 0.601 0.037 0.642 -0.284 0.156 -0.074 RESID 59 (E): ----- 0.215 -0.007 -0.149 -0.357 -0.452 RESID 60 (A): 0.403 -0.027 -1.186 -0.314 -0.669 0.452 RESID 61 (A): 0.041 0.159 -0.796 0.518 -0.313 -0.372 RESID 62 (A): -2.019 0.066 1.241 -0.082 -0.745 0.063 RESID 63 (I): 1.657 0.270 0.218 -0.773 0.502 -0.189 RESID 64 (R): 0.840 0.064 0.502 0.071 -0.650 -0.139 RESID 65 (D): 0.113 0.080 -0.001 0.108 0.452 -0.110 RESID 66 (E): 1.348 0.420 -0.206 -0.296 0.058 0.027 RESID 67 (C): 0.047 0.055 -1.043 -2.443 -0.568 -0.165 RESID 68 (Q): 0.691 -0.014 -0.530 -1.022 -0.038 -0.061 RESID 69 (A): 3.163 -0.072 0.431 0.315 -0.135 0.139 RESID 70 (Y): -0.333 -0.163 -0.864 -0.021 -1.908 0.295 RESID 71 (R): 1.740 -0.323 0.507 -0.111 -0.229 -0.749 RESID 72 (H): 3.943 0.050 0.724 -1.021 -0.357 -0.065 DATA CS_STAT_INFO N RMS: 2.008 ppm Count: 67 Average Difference: -0.851 +/- 1.832 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 74 Average Difference: -0.029 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 70 Average Difference: -0.233 +/- 0.836 ppm DATA CS_STAT_INFO CA RMS: 0.847 ppm Count: 70 Average Difference: 0.146 +/- 0.840 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 66 Average Difference: 0.108 +/- 0.794 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 68 Average Difference: 0.125 +/- 0.360 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.881 -0.519 RESID 3 (S): C 176.187 176.187 174.556 1.631 RESID 3 (S): CA 55.064 55.064 58.093 -3.029 RESID 3 (S): CB 61.154 61.154 63.042 -1.888 RESID 4 (W): N 122.487 122.487 124.600 -2.113 RESID 4 (W): HA 4.532 4.532 4.452 0.080 RESID 4 (W): C 177.481 177.481 176.267 1.214 RESID 4 (W): CA 59.541 59.541 60.837 -1.296 RESID 4 (W): CB 29.557 29.557 29.982 -0.425 RESID 4 (W): H 8.287 8.287 8.108 0.179 RESID 5 (A): N 121.306 121.306 121.243 0.063 RESID 5 (A): HA 3.882 3.882 4.052 -0.170 RESID 5 (A): C 180.462 180.462 179.718 0.744 RESID 5 (A): CA 55.398 55.398 55.921 -0.523 RESID 5 (A): CB 18.029 18.029 17.899 0.130 RESID 5 (A): H 8.287 8.287 8.729 -0.442 RESID 6 (E): N 118.841 118.841 118.586 0.255 RESID 6 (E): HA 4.062 4.062 4.056 0.006 RESID 6 (E): C 179.425 179.425 179.201 0.224 RESID 6 (E): CA 59.242 59.242 59.522 -0.280 RESID 6 (E): CB 29.217 29.217 29.515 -0.298 RESID 6 (E): H 7.805 7.805 8.398 -0.593 RESID 7 (F): N 120.314 120.314 119.654 0.660 RESID 7 (F): HA 4.365 4.365 4.409 -0.044 RESID 7 (F): C 178.168 178.168 178.115 0.053 RESID 7 (F): CA 61.400 61.400 61.293 0.107 RESID 7 (F): CB 39.174 39.174 38.651 0.523 RESID 7 (F): H 7.950 7.950 7.869 0.081 RESID 8 (K): N 119.370 119.370 119.387 -0.017 RESID 8 (K): HA 3.807 3.807 3.814 -0.007 RESID 8 (K): C 179.501 179.501 179.061 0.440 RESID 8 (K): CA 60.102 60.102 59.861 0.241 RESID 8 (K): CB 31.793 31.793 32.062 -0.269 RESID 8 (K): H 8.214 8.214 8.375 -0.161 RESID 9 (Q): N 120.219 120.219 119.390 0.829 RESID 9 (Q): HA 4.075 4.075 4.012 0.063 RESID 9 (Q): C 178.818 178.818 178.468 0.350 RESID 9 (Q): CA 58.598 58.598 59.441 -0.843 RESID 9 (Q): CB 28.100 28.100 28.744 -0.644 RESID 9 (Q): H 7.859 7.859 8.156 -0.297 RESID 10 (R): N 122.005 122.005 119.878 2.127 RESID 10 (R): HA 4.053 4.053 3.951 0.102 RESID 10 (R): C 179.057 179.057 178.974 0.083 RESID 10 (R): CA 59.075 59.075 59.568 -0.493 RESID 10 (R): CB 30.535 30.535 29.899 0.636 RESID 10 (R): H 8.135 8.135 8.073 0.062 RESID 11 (L): N 120.796 120.796 119.433 1.363 RESID 11 (L): HA 3.641 3.641 3.805 -0.164 RESID 11 (L): C 177.921 177.921 178.627 -0.706 RESID 11 (L): CA 57.226 57.226 57.489 -0.263 RESID 11 (L): CB 40.604 40.604 41.553 -0.949 RESID 11 (L): H 8.066 8.066 8.113 -0.047 RESID 12 (A): N 121.596 121.596 122.145 -0.549 RESID 12 (A): HA 4.013 4.013 3.877 0.136 RESID 12 (A): C 180.299 180.299 179.075 1.224 RESID 12 (A): CA 55.055 55.055 55.073 -0.018 RESID 12 (A): CB 17.431 17.431 17.942 -0.511 RESID 12 (A): H 7.670 7.670 7.947 -0.277 RESID 13 (A): N 121.486 121.486 121.408 0.078 RESID 13 (A): HA 4.162 4.162 3.982 0.180 RESID 13 (A): C 180.732 180.732 179.490 1.242 RESID 13 (A): CA 54.881 54.881 54.944 -0.063 RESID 13 (A): CB 17.816 17.816 18.301 -0.485 RESID 13 (A): H 7.601 7.601 7.919 -0.318 RESID 14 (I): N 121.912 121.912 118.425 3.487 RESID 14 (I): HA 3.674 3.674 3.055 0.619 RESID 14 (I): C 177.883 177.883 177.748 0.135 RESID 14 (I): CA 65.821 65.821 64.988 0.833 RESID 14 (I): CB 38.078 38.078 37.564 0.514 RESID 14 (I): H 7.843 7.843 7.972 -0.129 RESID 15 (K): N 121.705 121.705 120.378 1.327 RESID 15 (K): HA 3.837 3.837 3.854 -0.017 RESID 15 (K): C 178.896 178.896 178.815 0.081 RESID 15 (K): CA 60.438 60.438 59.942 0.496 RESID 15 (K): CB 32.117 32.117 32.291 -0.174 RESID 15 (K): H 8.439 8.439 8.052 0.387 RESID 16 (T): N 115.218 115.218 116.841 -1.623 RESID 16 (T): HA 3.919 3.919 3.859 0.060 RESID 16 (T): C 176.872 176.872 176.831 0.041 RESID 16 (T): CA 66.297 66.297 66.989 -0.692 RESID 16 (T): CB 69.045 69.045 68.654 0.391 RESID 16 (T): H 7.936 7.936 8.048 -0.112 RESID 17 (R): N 122.508 122.508 120.761 1.747 RESID 17 (R): HA 4.019 4.019 4.041 -0.022 RESID 17 (R): C 178.281 178.281 178.610 -0.329 RESID 17 (R): CA 58.970 58.970 59.351 -0.381 RESID 17 (R): CB 30.138 30.138 29.999 0.139 RESID 17 (R): H 7.781 7.781 8.009 -0.228 RESID 18 (C): N 119.296 119.296 117.937 1.359 RESID 18 (C): HA 3.474 3.474 4.196 -0.722 RESID 18 (C): C 176.151 176.151 176.327 -0.176 RESID 18 (C): CA 61.355 61.355 61.552 -0.197 RESID 18 (C): CB 26.572 26.572 27.263 -0.691 RESID 18 (C): H 8.158 8.158 7.509 0.649 RESID 19 (Q): N 116.825 116.825 118.459 -1.634 RESID 19 (Q): HA 4.040 4.040 4.252 -0.212 RESID 19 (Q): C 176.178 176.178 177.553 -1.375 RESID 19 (Q): CA 57.379 57.379 58.266 -0.887 RESID 19 (Q): CB 28.284 28.284 29.152 -0.868 RESID 19 (Q): H 7.523 7.523 7.979 -0.456 RESID 20 (A): N 121.265 121.265 120.237 1.028 RESID 20 (A): HA 4.361 4.361 4.260 0.101 RESID 20 (A): C 177.491 177.491 177.621 -0.130 RESID 20 (A): CA 51.870 51.870 52.442 -0.572 RESID 20 (A): CB 19.191 19.191 19.921 -0.730 RESID 20 (A): H 7.322 7.322 7.711 -0.389 RESID 21 (L): N 120.570 120.570 118.731 1.839 RESID 21 (L): HA 4.030 4.030 3.994 0.036 RESID 21 (L): C 177.889 177.889 177.714 0.175 RESID 21 (L): CA 55.960 55.960 54.584 1.376 RESID 21 (L): CB 42.488 42.488 39.423 3.065 RESID 21 (L): H 7.200 7.200 7.786 -0.586 RESID 22 (G): N 109.881 109.881 107.438 2.443 RESID 22 (G): C 174.896 174.896 175.401 -0.505 RESID 22 (G): CA 45.562 45.562 46.294 -0.732 RESID 22 (G): H 8.454 8.454 8.492 -0.038 RESID 23 (G): N 107.014 107.014 107.976 -0.962 RESID 23 (G): C 174.347 174.347 174.131 0.216 RESID 23 (G): CA 45.514 45.514 44.573 0.941 RESID 23 (G): H 7.759 7.759 8.355 -0.596 RESID 24 (S): N 116.572 116.572 117.762 -1.190 RESID 24 (S): HA 4.519 4.519 4.753 -0.234 RESID 24 (S): C 175.184 175.184 174.769 0.415 RESID 24 (S): CA 57.853 57.853 57.401 0.452 RESID 24 (S): CB 64.487 64.487 64.622 -0.135 RESID 24 (S): H 8.096 8.096 8.162 -0.066 RESID 25 (E): N 126.083 126.083 127.004 -0.921 RESID 25 (E): HA 3.853 3.853 4.000 -0.147 RESID 25 (E): C 178.773 178.773 177.626 1.147 RESID 25 (E): CA 59.974 59.974 59.054 0.920 RESID 25 (E): CB 29.182 29.182 29.188 -0.006 RESID 25 (E): H 9.042 9.042 9.197 -0.155 RESID 26 (A): N 121.614 121.614 123.339 -1.725 RESID 26 (A): HA 4.147 4.147 4.189 -0.042 RESID 26 (A): C 180.987 180.987 179.241 1.746 RESID 26 (A): CA 54.991 54.991 54.327 0.664 RESID 26 (A): CB 18.099 18.099 18.188 -0.089 RESID 26 (A): H 8.514 8.514 8.065 0.449 RESID 27 (E): N 119.564 119.564 119.954 -0.390 RESID 27 (E): HA 4.111 4.111 3.504 0.607 RESID 27 (E): C 179.198 179.198 178.274 0.924 RESID 27 (E): CA 58.826 58.826 59.262 -0.436 RESID 27 (E): CB 29.958 29.958 29.189 0.769 RESID 27 (E): H 7.757 7.757 8.509 -0.752 RESID 28 (C): N 120.060 120.060 116.768 3.292 RESID 28 (C): HA 4.131 4.131 4.235 -0.104 RESID 28 (C): C 176.521 176.521 176.725 -0.204 RESID 28 (C): CA 63.711 63.711 64.100 -0.389 RESID 28 (C): CB 26.601 26.601 27.345 -0.744 RESID 28 (C): H 8.145 8.145 7.652 0.493 RESID 29 (A): N 122.930 122.930 121.967 0.963 RESID 29 (A): HA 4.210 4.210 3.939 0.271 RESID 29 (A): C 179.659 179.659 178.772 0.887 RESID 29 (A): CA 54.894 54.894 54.890 0.004 RESID 29 (A): CB 17.701 17.701 17.968 -0.268 RESID 29 (A): H 8.342 8.342 7.460 0.882 RESID 30 (A): N 121.235 121.235 121.318 -0.083 RESID 30 (A): HA 4.225 4.225 3.946 0.279 RESID 30 (A): C 180.452 180.452 179.558 0.894 RESID 30 (A): CA 54.960 54.960 54.853 0.107 RESID 30 (A): CB 17.749 17.749 18.099 -0.350 RESID 30 (A): H 7.676 7.676 8.101 -0.425 RESID 31 (F): N 121.297 121.297 117.465 3.832 RESID 31 (F): HA 4.341 4.341 4.093 0.248 RESID 31 (F): C 177.355 177.355 178.041 -0.686 RESID 31 (F): CA 61.019 61.019 59.479 1.540 RESID 31 (F): CB 39.314 39.314 37.812 1.502 RESID 31 (F): H 8.086 8.086 7.588 0.498 RESID 32 (E): N 119.861 119.861 120.598 -0.737 RESID 32 (E): HA 3.784 3.784 3.840 -0.056 RESID 32 (E): C 178.906 178.906 178.945 -0.039 RESID 32 (E): CA 59.944 59.944 60.073 -0.129 RESID 32 (E): CB 28.943 28.943 29.462 -0.519 RESID 32 (E): H 8.417 8.417 8.332 0.085 RESID 33 (K): N 118.133 118.133 119.487 -1.354 RESID 33 (K): HA 4.044 4.044 4.014 0.030 RESID 33 (K): C 179.471 179.471 179.022 0.449 RESID 33 (K): CA 59.397 59.397 59.800 -0.403 RESID 33 (K): CB 32.231 32.231 32.444 -0.213 RESID 33 (K): H 7.491 7.491 7.945 -0.454 RESID 34 (E): N 121.763 121.763 119.642 2.121 RESID 34 (E): HA 4.117 4.117 3.943 0.173 RESID 34 (E): C 179.955 179.955 179.213 0.742 RESID 34 (E): CA 59.516 59.516 59.518 -0.002 RESID 34 (E): CB 29.463 29.463 29.400 0.063 RESID 34 (E): H 7.699 7.699 8.128 -0.429 RESID 35 (I): N 121.167 121.167 119.228 1.939 RESID 35 (I): HA 3.783 3.783 3.672 0.111 RESID 35 (I): C 177.219 177.219 178.035 -0.816 RESID 35 (I): CA 63.961 63.961 63.553 0.408 RESID 35 (I): CB 37.656 37.656 36.574 1.082 RESID 35 (I): H 8.120 8.120 8.449 -0.329 RESID 36 (A): N 124.132 124.132 123.300 0.832 RESID 36 (A): HA 4.346 4.346 4.202 0.144 RESID 36 (A): C 180.915 180.915 179.700 1.215 RESID 36 (A): CA 55.004 55.004 55.103 -0.099 RESID 36 (A): CB 17.760 17.760 18.131 -0.371 RESID 36 (A): H 8.161 8.161 7.877 0.284 RESID 37 (A): N 121.980 121.980 121.015 0.965 RESID 37 (A): HA 4.190 4.190 4.155 0.035 RESID 37 (A): C 180.126 180.126 179.725 0.401 RESID 37 (A): CA 55.040 55.040 54.880 0.161 RESID 37 (A): CB 17.600 17.600 18.404 -0.804 RESID 37 (A): H 7.887 7.887 8.105 -0.218 RESID 38 (F): N 121.517 121.517 119.451 2.066 RESID 38 (F): HA 4.193 4.193 4.198 -0.005 RESID 38 (F): C 177.044 177.044 178.049 -1.005 RESID 38 (F): CA 61.485 61.485 60.657 0.828 RESID 38 (F): CB 39.077 39.077 38.775 0.302 RESID 38 (F): H 7.751 7.751 8.176 -0.425 RESID 39 (E): N 118.815 118.815 118.037 0.778 RESID 39 (E): HA 3.638 3.638 3.887 -0.249 RESID 39 (E): C 179.591 179.591 178.832 0.759 RESID 39 (E): CA 60.421 60.421 59.591 0.830 RESID 39 (E): CB 29.862 29.862 29.081 0.781 RESID 39 (E): H 8.746 8.746 8.612 0.134 RESID 40 (S): N 115.384 115.384 115.825 -0.441 RESID 40 (S): HA 4.176 4.176 4.210 -0.034 RESID 40 (S): C 177.354 177.354 177.046 0.308 RESID 40 (S): CA 61.771 61.771 61.033 0.738 RESID 40 (S): CB 62.786 62.786 63.002 -0.216 RESID 40 (S): H 8.171 8.171 8.162 0.009 RESID 41 (E): N 123.650 123.650 121.042 2.608 RESID 41 (E): HA 4.073 4.073 4.271 -0.198 RESID 41 (E): C 179.360 179.360 178.618 0.742 RESID 41 (E): CA 59.510 59.510 58.682 0.828 RESID 41 (E): CB 29.521 29.521 30.081 -0.560 RESID 41 (E): H 7.819 7.819 8.028 -0.209 RESID 42 (L): N 119.352 119.352 118.413 0.939 RESID 42 (L): HA 3.767 3.767 3.596 0.171 RESID 42 (L): C 179.152 179.152 178.435 0.717 RESID 42 (L): CA 56.964 56.964 56.923 0.041 RESID 42 (L): CB 41.492 41.492 42.070 -0.578 RESID 42 (L): H 7.816 7.816 7.935 -0.119 RESID 43 (Q): N 118.423 118.423 118.545 -0.122 RESID 43 (Q): HA 3.958 3.958 4.121 -0.163 RESID 43 (Q): C 177.081 177.081 176.894 0.187 RESID 43 (Q): CA 58.165 58.165 57.983 0.182 RESID 43 (Q): CB 28.207 28.207 28.187 0.020 RESID 43 (Q): H 7.785 7.785 8.118 -0.333 RESID 44 (A): N 120.300 120.300 121.205 -0.905 RESID 44 (A): HA 4.161 4.161 4.268 -0.107 RESID 44 (A): C 177.823 177.823 178.729 -0.906 RESID 44 (A): CA 53.156 53.156 53.672 -0.516 RESID 44 (A): CB 18.425 18.425 18.526 -0.101 RESID 44 (A): H 7.380 7.380 7.958 -0.578 RESID 45 (Y): N 118.887 118.887 118.003 0.884 RESID 45 (Y): HA 4.373 4.373 4.194 0.179 RESID 45 (Y): C 176.018 176.018 176.394 -0.376 RESID 45 (Y): CA 58.749 58.749 59.168 -0.419 RESID 45 (Y): CB 38.797 38.797 38.599 0.198 RESID 45 (Y): H 7.438 7.438 7.539 -0.101 RESID 46 (K): N 124.177 124.177 115.458 8.719 RESID 46 (K): HA 4.186 4.186 4.027 0.159 RESID 46 (K): C 176.900 176.900 176.721 0.179 RESID 46 (K): CA 56.718 56.718 56.759 -0.041 RESID 46 (K): CB 32.774 32.774 30.032 2.741 RESID 46 (K): H 7.884 7.884 8.412 -0.528 RESID 47 (G): N 109.590 109.590 107.472 2.118 RESID 47 (G): C 174.029 174.029 174.199 -0.170 RESID 47 (G): CA 45.597 45.597 44.653 0.944 RESID 47 (G): H 7.662 7.662 8.741 -1.079 RESID 48 (K): N 120.521 120.521 118.471 2.050 RESID 48 (K): HA 3.921 3.921 3.879 0.042 RESID 48 (K): C 177.262 177.262 176.188 1.074 RESID 48 (K): CA 56.345 56.345 56.884 -0.539 RESID 48 (K): CB 32.878 32.878 31.142 1.736 RESID 48 (K): H 8.049 8.049 8.344 -0.295 RESID 49 (G): N 110.678 110.678 105.446 5.232 RESID 49 (G): C 173.842 173.842 174.298 -0.456 RESID 49 (G): CA 45.585 45.585 45.283 0.302 RESID 49 (G): H 8.604 8.604 8.404 0.200 RESID 50 (N): N 120.298 120.298 118.847 1.451 RESID 50 (N): HA 4.956 4.956 4.784 0.172 RESID 50 (N): C 177.904 177.904 175.344 2.560 RESID 50 (N): CA 51.649 51.649 51.594 0.055 RESID 50 (N): CB 38.943 38.943 38.690 0.253 RESID 50 (N): H 8.045 8.045 7.739 0.306 RESID 51 (P): HA 4.272 4.272 4.323 -0.051 RESID 51 (P): C 178.931 178.931 177.933 0.998 RESID 51 (P): CA 65.109 65.109 64.689 0.420 RESID 51 (P): CB 31.834 31.834 32.024 -0.190 RESID 52 (E): N 119.291 119.291 118.986 0.305 RESID 52 (E): HA 4.059 4.059 4.324 -0.265 RESID 52 (E): C 178.805 178.805 178.375 0.430 RESID 52 (E): CA 59.173 59.173 59.553 -0.380 RESID 52 (E): CB 28.685 28.685 28.425 0.260 RESID 52 (E): H 8.344 8.344 8.632 -0.288 RESID 53 (V): N 120.013 120.013 119.742 0.271 RESID 53 (V): HA 3.502 3.502 3.827 -0.325 RESID 53 (V): C 177.587 177.587 178.340 -0.753 RESID 53 (V): CA 65.946 65.946 65.584 0.362 RESID 53 (V): CB 31.475 31.475 30.821 0.654 RESID 53 (V): H 7.304 7.304 7.687 -0.383 RESID 54 (E): N 119.848 119.848 120.595 -0.747 RESID 54 (E): HA 4.048 4.048 4.070 -0.022 RESID 54 (E): C 178.910 178.910 178.751 0.159 RESID 54 (E): CA 58.857 58.857 59.650 -0.793 RESID 54 (E): CB 28.699 28.699 29.026 -0.327 RESID 54 (E): H 7.820 7.820 7.682 0.138 RESID 55 (A): N 121.463 121.463 122.351 -0.888 RESID 55 (A): HA 4.145 4.145 4.150 -0.005 RESID 55 (A): C 180.920 180.920 179.791 1.129 RESID 55 (A): CA 55.259 55.259 55.193 0.066 RESID 55 (A): CB 17.800 17.800 18.587 -0.787 RESID 55 (A): H 7.701 7.701 7.641 0.060 RESID 56 (L): N 120.343 120.343 118.807 1.536 RESID 56 (L): HA 4.145 4.145 3.834 0.311 RESID 56 (L): C 178.721 178.721 179.010 -0.289 RESID 56 (L): CA 57.899 57.899 58.148 -0.249 RESID 56 (L): CB 42.198 42.198 41.535 0.663 RESID 56 (L): H 7.656 7.656 7.678 -0.022 RESID 57 (R): N 119.950 119.950 117.899 2.051 RESID 57 (R): HA 3.821 3.821 3.981 -0.160 RESID 57 (R): C 179.667 179.667 178.277 1.390 RESID 57 (R): CA 60.187 60.187 59.288 0.899 RESID 57 (R): CB 29.185 29.185 29.637 -0.452 RESID 57 (R): H 8.350 8.350 8.368 -0.018 RESID 58 (K): N 120.501 120.501 120.638 -0.137 RESID 58 (K): HA 4.030 4.030 4.010 0.020 RESID 58 (K): C 179.448 179.448 178.978 0.470 RESID 58 (K): CA 59.578 59.578 59.709 -0.131 RESID 58 (K): CB 32.369 32.369 32.280 0.089 RESID 58 (K): H 7.989 7.989 8.100 -0.111 RESID 59 (E): HA 4.144 4.144 3.951 0.193 RESID 59 (E): C 178.877 178.877 178.920 -0.043 RESID 59 (E): CA 59.419 59.419 59.427 -0.008 RESID 59 (E): CB 29.233 29.233 29.021 0.212 RESID 59 (E): H 7.891 7.891 8.132 -0.241 RESID 60 (A): N 122.069 122.069 121.631 0.438 RESID 60 (A): HA 3.936 3.936 3.969 -0.033 RESID 60 (A): C 178.379 178.379 179.621 -1.242 RESID 60 (A): CA 54.894 54.894 55.177 -0.283 RESID 60 (A): CB 17.528 17.528 18.111 -0.583 RESID 60 (A): H 8.480 8.480 8.048 0.432 RESID 61 (A): N 121.446 121.446 121.415 0.031 RESID 61 (A): HA 4.145 4.145 3.971 0.174 RESID 61 (A): C 178.579 178.579 179.380 -0.801 RESID 61 (A): CA 55.440 55.440 54.985 0.455 RESID 61 (A): CB 18.166 18.166 18.443 -0.277 RESID 61 (A): H 7.702 7.702 7.993 -0.291 RESID 62 (A): N 119.705 119.705 121.850 -2.145 RESID 62 (A): HA 4.032 4.032 3.988 0.044 RESID 62 (A): C 180.829 180.829 179.691 1.138 RESID 62 (A): CA 54.795 54.795 54.865 -0.070 RESID 62 (A): CB 17.672 17.672 18.411 -0.739 RESID 62 (A): H 7.818 7.818 7.808 0.010 RESID 63 (I): N 121.021 121.021 119.540 1.481 RESID 63 (I): HA 3.851 3.851 3.958 -0.107 RESID 63 (I): C 178.076 178.076 177.964 0.112 RESID 63 (I): CA 64.688 64.688 65.205 -0.517 RESID 63 (I): CB 37.955 37.955 37.475 0.480 RESID 63 (I): H 7.876 7.876 8.116 -0.240 RESID 64 (R): N 121.460 121.460 120.495 0.965 RESID 64 (R): HA 3.891 3.891 3.808 0.083 RESID 64 (R): C 178.617 178.617 178.134 0.483 RESID 64 (R): CA 60.327 60.327 60.258 0.069 RESID 64 (R): CB 29.322 29.322 30.003 -0.681 RESID 64 (R): H 8.023 8.023 8.120 -0.097 RESID 65 (D): N 119.343 119.343 119.508 -0.165 RESID 65 (D): HA 4.385 4.385 4.594 -0.209 RESID 65 (D): C 178.827 178.827 178.847 -0.020 RESID 65 (D): CA 57.313 57.313 57.408 -0.095 RESID 65 (D): CB 40.363 40.363 40.508 -0.145 RESID 65 (D): H 8.046 8.046 8.131 -0.085 RESID 66 (E): N 121.291 121.291 120.277 1.014 RESID 66 (E): HA 4.038 4.038 3.597 0.441 RESID 66 (E): C 178.410 178.410 178.522 -0.112 RESID 66 (E): CA 58.893 58.893 58.885 0.008 RESID 66 (E): CB 29.476 29.476 29.337 0.139 RESID 66 (E): H 7.931 7.931 7.929 0.002 RESID 67 (C): N 117.825 117.825 117.962 -0.137 RESID 67 (C): HA 4.199 4.199 4.068 0.131 RESID 67 (C): C 176.095 176.095 177.015 -0.920 RESID 67 (C): CA 61.485 61.485 64.174 -2.689 RESID 67 (C): CB 27.011 27.011 27.551 -0.540 RESID 67 (C): H 8.009 8.009 8.008 0.001 RESID 68 (Q): N 118.847 118.847 118.282 0.565 RESID 68 (Q): HA 4.117 4.117 4.204 -0.087 RESID 68 (Q): C 177.110 177.110 177.405 -0.295 RESID 68 (Q): CA 57.454 57.454 58.290 -0.836 RESID 68 (Q): CB 28.348 28.348 28.621 -0.273 RESID 68 (Q): H 7.906 7.906 7.875 0.031 RESID 69 (A): N 122.260 122.260 119.203 3.057 RESID 69 (A): HA 4.103 4.103 4.294 -0.191 RESID 69 (A): C 178.367 178.367 177.490 0.877 RESID 69 (A): CA 53.682 53.682 52.781 0.901 RESID 69 (A): CB 18.196 18.196 18.830 -0.634 RESID 69 (A): H 7.648 7.648 7.678 -0.030 RESID 70 (Y): N 117.039 117.039 117.904 -0.865 RESID 70 (Y): HA 4.410 4.410 4.606 -0.196 RESID 70 (Y): C 176.061 176.061 177.346 -1.285 RESID 70 (Y): CA 58.456 58.456 59.170 -0.714 RESID 70 (Y): CB 38.211 38.211 39.304 -1.093 RESID 70 (Y): H 7.541 7.541 7.396 0.145 RESID 71 (R): N 120.503 120.503 118.324 2.179 RESID 71 (R): HA 4.244 4.244 4.402 -0.158 RESID 71 (R): C 175.759 175.759 176.793 -1.034 RESID 71 (R): CA 56.020 56.020 57.035 -1.015 RESID 71 (R): CB 30.629 30.629 31.319 -0.690 RESID 71 (R): H 7.541 7.541 7.934 -0.393 RESID 72 (H): N 120.119 120.119 118.254 1.865 RESID 72 (H): HA 4.664 4.664 4.594 0.070 RESID 72 (H): C 173.738 173.738 173.678 0.060 RESID 72 (H): CA 55.393 55.393 56.618 -1.225 RESID 72 (H): CB 29.761 29.761 29.689 0.073 RESID 72 (H): H 8.126 8.126 8.040 0.086 N HA C CA CB H RESID 4 (W): -2.113 0.080 1.214 -1.296 -0.425 0.179 RESID 5 (A): 0.063 -0.170 0.744 -0.523 0.130 -0.442 RESID 6 (E): 0.255 0.006 0.224 -0.280 -0.298 -0.593 RESID 7 (F): 0.660 -0.044 0.053 0.107 0.523 0.081 RESID 8 (K): -0.017 -0.007 0.440 0.241 -0.269 -0.161 RESID 9 (Q): 0.829 0.063 0.350 -0.843 -0.644 -0.297 RESID 10 (R): 2.127 0.102 0.083 -0.493 0.636 0.062 RESID 11 (L): 1.363 -0.164 -0.706 -0.263 -0.949 -0.047 RESID 12 (A): -0.549 0.136 1.224 -0.018 -0.511 -0.277 RESID 13 (A): 0.078 0.180 1.242 -0.063 -0.485 -0.318 RESID 14 (I): 3.487 0.619 0.135 0.833 0.514 -0.129 RESID 15 (K): 1.327 -0.017 0.081 0.496 -0.174 0.387 RESID 16 (T): -1.623 0.060 0.041 -0.692 0.391 -0.112 RESID 17 (R): 1.747 -0.022 -0.329 -0.381 0.139 -0.228 RESID 18 (C): 1.359 -0.722 -0.176 -0.197 -0.691 0.649 RESID 19 (Q): -1.634 -0.212 -1.375 -0.887 -0.868 -0.456 RESID 20 (A): 1.028 0.101 -0.130 -0.572 -0.730 -0.389 RESID 21 (L): 1.839 0.036 0.175 1.376 3.065 -0.586 RESID 22 (G): 2.443 ----- -0.505 -0.732 ----- -0.038 RESID 23 (G): -0.962 ----- 0.216 0.941 ----- -0.596 RESID 24 (S): -1.190 -0.234 0.415 0.452 -0.135 -0.066 RESID 25 (E): -0.921 -0.147 1.147 0.920 -0.006 -0.155 RESID 26 (A): -1.725 -0.042 1.746 0.664 -0.089 0.449 RESID 27 (E): -0.390 0.607 0.924 -0.436 0.769 -0.752 RESID 28 (C): 3.292 -0.104 -0.204 -0.389 -0.744 0.493 RESID 29 (A): 0.963 0.271 0.887 0.004 -0.268 0.882 RESID 30 (A): -0.083 0.279 0.894 0.107 -0.350 -0.425 RESID 31 (F): 3.832 0.248 -0.686 1.540 1.502 0.498 RESID 32 (E): -0.737 -0.056 -0.039 -0.129 -0.519 0.085 RESID 33 (K): -1.354 0.030 0.449 -0.403 -0.213 -0.454 RESID 34 (E): 2.121 0.173 0.742 -0.002 0.063 -0.429 RESID 35 (I): 1.939 0.111 -0.816 0.408 1.082 -0.329 RESID 36 (A): 0.832 0.144 1.215 -0.099 -0.371 0.284 RESID 37 (A): 0.965 0.035 0.401 0.161 -0.804 -0.218 RESID 38 (F): 2.066 -0.005 -1.005 0.828 0.302 -0.425 RESID 39 (E): 0.778 -0.249 0.759 0.830 0.781 0.134 RESID 40 (S): -0.441 -0.034 0.308 0.738 -0.216 0.009 RESID 41 (E): 2.608 -0.198 0.742 0.828 -0.560 -0.209 RESID 42 (L): 0.939 0.171 0.717 0.041 -0.578 -0.119 RESID 43 (Q): -0.122 -0.163 0.187 0.182 0.020 -0.333 RESID 44 (A): -0.905 -0.107 -0.906 -0.516 -0.101 -0.578 RESID 45 (Y): 0.884 0.179 -0.376 -0.419 0.198 -0.101 RESID 46 (K): 8.719 0.159 0.179 -0.041 2.741 -0.528 RESID 47 (G): 2.118 ----- -0.170 0.944 ----- -1.079 RESID 48 (K): 2.050 0.042 1.074 -0.539 1.736 -0.295 RESID 49 (G): 5.232 ----- -0.456 0.302 ----- 0.200 RESID 50 (N): 1.451 0.172 2.560 0.055 0.253 0.306 RESID 51 (P): ----- -0.051 0.998 0.420 -0.190 ----- RESID 52 (E): 0.305 -0.265 0.430 -0.380 0.260 -0.288 RESID 53 (V): 0.271 -0.325 -0.753 0.362 0.654 -0.383 RESID 54 (E): -0.747 -0.022 0.159 -0.793 -0.327 0.138 RESID 55 (A): -0.888 -0.005 1.129 0.066 -0.787 0.060 RESID 56 (L): 1.536 0.311 -0.289 -0.249 0.663 -0.022 RESID 57 (R): 2.051 -0.160 1.390 0.899 -0.452 -0.018 RESID 58 (K): -0.137 0.020 0.470 -0.131 0.089 -0.111 RESID 59 (E): ----- 0.193 -0.043 -0.008 0.212 -0.241 RESID 60 (A): 0.438 -0.033 -1.242 -0.283 -0.583 0.432 RESID 61 (A): 0.031 0.174 -0.801 0.455 -0.277 -0.291 RESID 62 (A): -2.145 0.044 1.138 -0.070 -0.739 0.010 RESID 63 (I): 1.481 -0.107 0.112 -0.517 0.480 -0.240 RESID 64 (R): 0.965 0.083 0.483 0.069 -0.681 -0.097 RESID 65 (D): -0.165 -0.209 -0.020 -0.095 -0.145 -0.085 RESID 66 (E): 1.014 0.441 -0.112 0.008 0.139 0.002 RESID 67 (C): -0.137 0.131 -0.920 -2.689 -0.540 0.001 RESID 68 (Q): 0.565 -0.087 -0.295 -0.836 -0.273 0.031 RESID 69 (A): 3.057 -0.191 0.877 0.901 -0.634 -0.030 RESID 70 (Y): -0.865 -0.196 -1.285 -0.714 -1.093 0.145 RESID 71 (R): 2.179 -0.158 -1.034 -1.015 -0.690 -0.393 RESID 72 (H): 1.865 0.070 0.060 -1.225 0.073 0.086 DATA CS_STAT_INFO N RMS: 1.955 ppm Count: 67 Average Difference: -0.825 +/- 1.786 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 74 Average Difference: -0.036 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.817 ppm Count: 70 Average Difference: -0.225 +/- 0.791 ppm DATA CS_STAT_INFO CA RMS: 0.771 ppm Count: 70 Average Difference: 0.087 +/- 0.772 ppm DATA CS_STAT_INFO CB RMS: 0.798 ppm Count: 66 Average Difference: 0.044 +/- 0.803 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 68 Average Difference: 0.114 +/- 0.342 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.872 -0.510 RESID 3 (S): C 176.187 176.187 174.759 1.428 RESID 3 (S): CA 55.064 55.064 57.010 -1.946 RESID 3 (S): CB 61.154 61.154 63.591 -2.437 RESID 4 (W): N 122.487 122.487 124.538 -2.051 RESID 4 (W): HA 4.532 4.532 4.398 0.134 RESID 4 (W): C 177.481 177.481 176.300 1.181 RESID 4 (W): CA 59.541 59.541 61.142 -1.601 RESID 4 (W): CB 29.557 29.557 29.986 -0.429 RESID 4 (W): H 8.287 8.287 7.705 0.582 RESID 5 (A): N 121.306 121.306 121.585 -0.279 RESID 5 (A): HA 3.882 3.882 3.969 -0.087 RESID 5 (A): C 180.462 180.462 179.631 0.831 RESID 5 (A): CA 55.398 55.398 55.670 -0.272 RESID 5 (A): CB 18.029 18.029 18.022 0.007 RESID 5 (A): H 8.287 8.287 8.572 -0.285 RESID 6 (E): N 118.841 118.841 119.312 -0.471 RESID 6 (E): HA 4.062 4.062 3.994 0.068 RESID 6 (E): C 179.425 179.425 178.871 0.554 RESID 6 (E): CA 59.242 59.242 59.801 -0.559 RESID 6 (E): CB 29.217 29.217 29.447 -0.230 RESID 6 (E): H 7.805 7.805 8.360 -0.555 RESID 7 (F): N 120.314 120.314 118.042 2.272 RESID 7 (F): HA 4.365 4.365 4.160 0.205 RESID 7 (F): C 178.168 178.168 177.799 0.369 RESID 7 (F): CA 61.400 61.400 61.868 -0.468 RESID 7 (F): CB 39.174 39.174 38.728 0.446 RESID 7 (F): H 7.950 7.950 7.774 0.176 RESID 8 (K): N 119.370 119.370 119.595 -0.225 RESID 8 (K): HA 3.807 3.807 3.748 0.059 RESID 8 (K): C 179.501 179.501 178.750 0.751 RESID 8 (K): CA 60.102 60.102 58.641 1.462 RESID 8 (K): CB 31.793 31.793 31.619 0.174 RESID 8 (K): H 8.214 8.214 8.046 0.168 RESID 9 (Q): N 120.219 120.219 119.144 1.075 RESID 9 (Q): HA 4.075 4.075 3.960 0.115 RESID 9 (Q): C 178.818 178.818 178.543 0.275 RESID 9 (Q): CA 58.598 58.598 59.413 -0.815 RESID 9 (Q): CB 28.100 28.100 28.785 -0.685 RESID 9 (Q): H 7.859 7.859 8.101 -0.241 RESID 10 (R): N 122.005 122.005 119.643 2.362 RESID 10 (R): HA 4.053 4.053 3.927 0.126 RESID 10 (R): C 179.057 179.057 178.718 0.339 RESID 10 (R): CA 59.075 59.075 59.066 0.009 RESID 10 (R): CB 30.535 30.535 29.712 0.823 RESID 10 (R): H 8.135 8.135 8.056 0.080 RESID 11 (L): N 120.796 120.796 120.165 0.631 RESID 11 (L): HA 3.641 3.641 3.919 -0.278 RESID 11 (L): C 177.921 177.921 178.056 -0.135 RESID 11 (L): CA 57.226 57.226 57.829 -0.603 RESID 11 (L): CB 40.604 40.604 41.723 -1.119 RESID 11 (L): H 8.066 8.066 8.073 -0.007 RESID 12 (A): N 121.596 121.596 121.514 0.082 RESID 12 (A): HA 4.013 4.013 3.912 0.101 RESID 12 (A): C 180.299 180.299 179.517 0.782 RESID 12 (A): CA 55.055 55.055 55.069 -0.014 RESID 12 (A): CB 17.431 17.431 17.946 -0.515 RESID 12 (A): H 7.670 7.670 8.118 -0.448 RESID 13 (A): N 121.486 121.486 121.425 0.061 RESID 13 (A): HA 4.162 4.162 4.014 0.148 RESID 13 (A): C 180.732 180.732 179.506 1.226 RESID 13 (A): CA 54.881 54.881 54.895 -0.014 RESID 13 (A): CB 17.816 17.816 18.448 -0.632 RESID 13 (A): H 7.601 7.601 7.900 -0.299 RESID 14 (I): N 121.912 121.912 118.436 3.476 RESID 14 (I): HA 3.674 3.674 3.005 0.669 RESID 14 (I): C 177.883 177.883 178.220 -0.337 RESID 14 (I): CA 65.821 65.821 65.105 0.716 RESID 14 (I): CB 38.078 38.078 37.214 0.864 RESID 14 (I): H 7.843 7.843 7.979 -0.136 RESID 15 (K): N 121.705 121.705 120.362 1.343 RESID 15 (K): HA 3.837 3.837 4.074 -0.237 RESID 15 (K): C 178.896 178.896 179.125 -0.229 RESID 15 (K): CA 60.438 60.438 60.088 0.350 RESID 15 (K): CB 32.117 32.117 32.369 -0.252 RESID 15 (K): H 8.439 8.439 8.143 0.296 RESID 16 (T): N 115.218 115.218 116.677 -1.459 RESID 16 (T): HA 3.919 3.919 4.055 -0.136 RESID 16 (T): C 176.872 176.872 177.076 -0.204 RESID 16 (T): CA 66.297 66.297 66.624 -0.327 RESID 16 (T): CB 69.045 69.045 68.379 0.666 RESID 16 (T): H 7.936 7.936 8.171 -0.235 RESID 17 (R): N 122.508 122.508 121.405 1.103 RESID 17 (R): HA 4.019 4.019 4.178 -0.159 RESID 17 (R): C 178.281 178.281 178.852 -0.571 RESID 17 (R): CA 58.970 58.970 59.543 -0.573 RESID 17 (R): CB 30.138 30.138 30.172 -0.034 RESID 17 (R): H 7.781 7.781 8.335 -0.554 RESID 18 (C): N 119.296 119.296 117.774 1.522 RESID 18 (C): HA 3.474 3.474 4.376 -0.902 RESID 18 (C): C 176.151 176.151 176.271 -0.120 RESID 18 (C): CA 61.355 61.355 61.931 -0.576 RESID 18 (C): CB 26.572 26.572 27.435 -0.863 RESID 18 (C): H 8.158 8.158 8.160 -0.002 RESID 19 (Q): N 116.825 116.825 118.639 -1.814 RESID 19 (Q): HA 4.040 4.040 4.289 -0.249 RESID 19 (Q): C 176.178 176.178 177.804 -1.626 RESID 19 (Q): CA 57.379 57.379 58.304 -0.925 RESID 19 (Q): CB 28.284 28.284 29.200 -0.916 RESID 19 (Q): H 7.523 7.523 7.854 -0.331 RESID 20 (A): N 121.265 121.265 119.935 1.330 RESID 20 (A): HA 4.361 4.361 4.225 0.136 RESID 20 (A): C 177.491 177.491 177.844 -0.353 RESID 20 (A): CA 51.870 51.870 52.708 -0.838 RESID 20 (A): CB 19.191 19.191 19.514 -0.323 RESID 20 (A): H 7.322 7.322 7.852 -0.530 RESID 21 (L): N 120.570 120.570 116.469 4.101 RESID 21 (L): HA 4.030 4.030 3.897 0.133 RESID 21 (L): C 177.889 177.889 177.000 0.889 RESID 21 (L): CA 55.960 55.960 55.135 0.825 RESID 21 (L): CB 42.488 42.488 39.174 3.314 RESID 21 (L): H 7.200 7.200 7.821 -0.621 RESID 22 (G): N 109.881 109.881 104.188 5.693 RESID 22 (G): C 174.896 174.896 174.891 0.005 RESID 22 (G): CA 45.562 45.562 44.441 1.121 RESID 22 (G): H 8.454 8.454 8.077 0.377 RESID 23 (G): N 107.014 107.014 109.710 -2.696 RESID 23 (G): C 174.347 174.347 174.144 0.203 RESID 23 (G): CA 45.514 45.514 45.380 0.133 RESID 23 (G): H 7.759 7.759 8.344 -0.585 RESID 24 (S): N 116.572 116.572 112.128 4.444 RESID 24 (S): HA 4.519 4.519 4.486 0.033 RESID 24 (S): C 175.184 175.184 173.543 1.641 RESID 24 (S): CA 57.853 57.853 57.787 0.066 RESID 24 (S): CB 64.487 64.487 65.090 -0.603 RESID 24 (S): H 8.096 8.096 7.334 0.762 RESID 25 (E): N 126.083 126.083 124.026 2.057 RESID 25 (E): HA 3.853 3.853 3.953 -0.100 RESID 25 (E): C 178.773 178.773 177.391 1.382 RESID 25 (E): CA 59.974 59.974 59.149 0.825 RESID 25 (E): CB 29.182 29.182 29.701 -0.519 RESID 25 (E): H 9.042 9.042 8.761 0.281 RESID 26 (A): N 121.614 121.614 122.044 -0.430 RESID 26 (A): HA 4.147 4.147 4.283 -0.136 RESID 26 (A): C 180.987 180.987 179.663 1.324 RESID 26 (A): CA 54.991 54.991 53.984 1.007 RESID 26 (A): CB 18.099 18.099 18.160 -0.061 RESID 26 (A): H 8.514 8.514 8.013 0.501 RESID 27 (E): N 119.564 119.564 120.116 -0.552 RESID 27 (E): HA 4.111 4.111 3.948 0.163 RESID 27 (E): C 179.198 179.198 178.633 0.565 RESID 27 (E): CA 58.826 58.826 59.125 -0.299 RESID 27 (E): CB 29.958 29.958 28.999 0.959 RESID 27 (E): H 7.757 7.757 8.531 -0.774 RESID 28 (C): N 120.060 120.060 117.386 2.674 RESID 28 (C): HA 4.131 4.131 3.909 0.222 RESID 28 (C): C 176.521 176.521 176.886 -0.365 RESID 28 (C): CA 63.711 63.711 63.806 -0.095 RESID 28 (C): CB 26.601 26.601 26.864 -0.263 RESID 28 (C): H 8.145 8.145 7.740 0.405 RESID 29 (A): N 122.930 122.930 122.382 0.548 RESID 29 (A): HA 4.210 4.210 3.977 0.233 RESID 29 (A): C 179.659 179.659 179.033 0.626 RESID 29 (A): CA 54.894 54.894 55.291 -0.397 RESID 29 (A): CB 17.701 17.701 17.991 -0.290 RESID 29 (A): H 8.342 8.342 7.872 0.470 RESID 30 (A): N 121.235 121.235 121.168 0.067 RESID 30 (A): HA 4.225 4.225 4.074 0.151 RESID 30 (A): C 180.452 180.452 179.799 0.653 RESID 30 (A): CA 54.960 54.960 54.897 0.063 RESID 30 (A): CB 17.749 17.749 18.236 -0.487 RESID 30 (A): H 7.676 7.676 7.689 -0.013 RESID 31 (F): N 121.297 121.297 118.463 2.834 RESID 31 (F): HA 4.341 4.341 4.097 0.244 RESID 31 (F): C 177.355 177.355 177.525 -0.170 RESID 31 (F): CA 61.019 61.019 60.092 0.927 RESID 31 (F): CB 39.314 39.314 38.540 0.774 RESID 31 (F): H 8.086 8.086 8.151 -0.065 RESID 32 (E): N 119.861 119.861 119.996 -0.135 RESID 32 (E): HA 3.784 3.784 3.848 -0.064 RESID 32 (E): C 178.906 178.906 178.817 0.089 RESID 32 (E): CA 59.944 59.944 59.949 -0.005 RESID 32 (E): CB 28.943 28.943 29.586 -0.643 RESID 32 (E): H 8.417 8.417 8.297 0.120 RESID 33 (K): N 118.133 118.133 119.287 -1.154 RESID 33 (K): HA 4.044 4.044 3.983 0.061 RESID 33 (K): C 179.471 179.471 179.081 0.390 RESID 33 (K): CA 59.397 59.397 59.415 -0.018 RESID 33 (K): CB 32.231 32.231 32.137 0.094 RESID 33 (K): H 7.491 7.491 7.854 -0.363 RESID 34 (E): N 121.763 121.763 119.786 1.977 RESID 34 (E): HA 4.117 4.117 3.961 0.156 RESID 34 (E): C 179.955 179.955 179.089 0.866 RESID 34 (E): CA 59.516 59.516 59.316 0.201 RESID 34 (E): CB 29.463 29.463 29.314 0.149 RESID 34 (E): H 7.699 7.699 7.847 -0.148 RESID 35 (I): N 121.167 121.167 119.206 1.961 RESID 35 (I): HA 3.783 3.783 3.594 0.189 RESID 35 (I): C 177.219 177.219 178.117 -0.898 RESID 35 (I): CA 63.961 63.961 63.938 0.023 RESID 35 (I): CB 37.656 37.656 36.586 1.070 RESID 35 (I): H 8.120 8.120 8.018 0.102 RESID 36 (A): N 124.132 124.132 122.276 1.856 RESID 36 (A): HA 4.346 4.346 3.940 0.406 RESID 36 (A): C 180.915 180.915 179.610 1.305 RESID 36 (A): CA 55.004 55.004 55.434 -0.430 RESID 36 (A): CB 17.760 17.760 18.016 -0.256 RESID 36 (A): H 8.161 8.161 8.059 0.102 RESID 37 (A): N 121.980 121.980 121.112 0.868 RESID 37 (A): HA 4.190 4.190 4.142 0.048 RESID 37 (A): C 180.126 180.126 179.772 0.354 RESID 37 (A): CA 55.040 55.040 54.883 0.157 RESID 37 (A): CB 17.600 17.600 18.373 -0.773 RESID 37 (A): H 7.887 7.887 7.992 -0.105 RESID 38 (F): N 121.517 121.517 119.266 2.251 RESID 38 (F): HA 4.193 4.193 4.277 -0.084 RESID 38 (F): C 177.044 177.044 177.855 -0.811 RESID 38 (F): CA 61.485 61.485 60.734 0.750 RESID 38 (F): CB 39.077 39.077 38.831 0.246 RESID 38 (F): H 7.751 7.751 8.236 -0.485 RESID 39 (E): N 118.815 118.815 118.172 0.643 RESID 39 (E): HA 3.638 3.638 3.901 -0.263 RESID 39 (E): C 179.591 179.591 178.821 0.770 RESID 39 (E): CA 60.421 60.421 59.651 0.770 RESID 39 (E): CB 29.862 29.862 29.061 0.801 RESID 39 (E): H 8.746 8.746 8.564 0.182 RESID 40 (S): N 115.384 115.384 115.647 -0.263 RESID 40 (S): HA 4.176 4.176 4.191 -0.015 RESID 40 (S): C 177.354 177.354 176.687 0.667 RESID 40 (S): CA 61.771 61.771 60.979 0.792 RESID 40 (S): CB 62.786 62.786 62.962 -0.175 RESID 40 (S): H 8.171 8.171 8.131 0.040 RESID 41 (E): N 123.650 123.650 120.325 3.325 RESID 41 (E): HA 4.073 4.073 4.082 -0.009 RESID 41 (E): C 179.360 179.360 178.422 0.938 RESID 41 (E): CA 59.510 59.510 58.620 0.890 RESID 41 (E): CB 29.521 29.521 30.074 -0.553 RESID 41 (E): H 7.819 7.819 7.891 -0.072 RESID 42 (L): N 119.352 119.352 118.399 0.953 RESID 42 (L): HA 3.767 3.767 3.941 -0.174 RESID 42 (L): C 179.152 179.152 179.376 -0.224 RESID 42 (L): CA 56.964 56.964 57.267 -0.304 RESID 42 (L): CB 41.492 41.492 42.281 -0.789 RESID 42 (L): H 7.816 7.816 7.919 -0.103 RESID 43 (Q): N 118.423 118.423 119.571 -1.148 RESID 43 (Q): HA 3.958 3.958 4.116 -0.158 RESID 43 (Q): C 177.081 177.081 177.685 -0.604 RESID 43 (Q): CA 58.165 58.165 58.383 -0.218 RESID 43 (Q): CB 28.207 28.207 27.869 0.338 RESID 43 (Q): H 7.785 7.785 8.189 -0.404 RESID 44 (A): N 120.300 120.300 121.578 -1.278 RESID 44 (A): HA 4.161 4.161 4.157 0.004 RESID 44 (A): C 177.823 177.823 178.536 -0.713 RESID 44 (A): CA 53.156 53.156 53.679 -0.523 RESID 44 (A): CB 18.425 18.425 17.776 0.648 RESID 44 (A): H 7.380 7.380 7.288 0.092 RESID 45 (Y): N 118.887 118.887 117.025 1.862 RESID 45 (Y): HA 4.373 4.373 4.181 0.192 RESID 45 (Y): C 176.018 176.018 176.409 -0.391 RESID 45 (Y): CA 58.749 58.749 59.152 -0.403 RESID 45 (Y): CB 38.797 38.797 38.142 0.656 RESID 45 (Y): H 7.438 7.438 7.268 0.170 RESID 46 (K): N 124.177 124.177 116.510 7.667 RESID 46 (K): HA 4.186 4.186 4.039 0.147 RESID 46 (K): C 176.900 176.900 176.507 0.393 RESID 46 (K): CA 56.718 56.718 57.308 -0.590 RESID 46 (K): CB 32.774 32.774 30.884 1.890 RESID 46 (K): H 7.884 7.884 7.651 0.233 RESID 47 (G): N 109.590 109.590 105.884 3.706 RESID 47 (G): C 174.029 174.029 175.112 -1.083 RESID 47 (G): CA 45.597 45.597 44.206 1.391 RESID 47 (G): H 7.662 7.662 8.674 -1.012 RESID 48 (K): N 120.521 120.521 121.502 -0.981 RESID 48 (K): HA 3.921 3.921 4.070 -0.149 RESID 48 (K): C 177.262 177.262 177.736 -0.474 RESID 48 (K): CA 56.345 56.345 57.744 -1.399 RESID 48 (K): CB 32.878 32.878 32.084 0.794 RESID 48 (K): H 8.049 8.049 8.217 -0.168 RESID 49 (G): N 110.678 110.678 106.614 4.064 RESID 49 (G): C 173.842 173.842 175.103 -1.261 RESID 49 (G): CA 45.585 45.585 45.756 -0.171 RESID 49 (G): H 8.604 8.604 8.549 0.055 RESID 50 (N): N 120.298 120.298 118.622 1.676 RESID 50 (N): HA 4.956 4.956 5.114 -0.158 RESID 50 (N): C 177.904 177.904 173.801 4.103 RESID 50 (N): CA 51.649 51.649 50.530 1.119 RESID 50 (N): CB 38.943 38.943 40.011 -1.067 RESID 50 (N): H 8.045 8.045 7.764 0.281 RESID 51 (P): HA 4.272 4.272 4.575 -0.303 RESID 51 (P): C 178.931 178.931 177.971 0.960 RESID 51 (P): CA 65.109 65.109 64.638 0.471 RESID 51 (P): CB 31.834 31.834 31.997 -0.163 RESID 52 (E): N 119.291 119.291 119.491 -0.200 RESID 52 (E): HA 4.059 4.059 3.887 0.172 RESID 52 (E): C 178.805 178.805 178.527 0.278 RESID 52 (E): CA 59.173 59.173 59.364 -0.191 RESID 52 (E): CB 28.685 28.685 28.090 0.595 RESID 52 (E): H 8.344 8.344 8.756 -0.412 RESID 53 (V): N 120.013 120.013 119.733 0.280 RESID 53 (V): HA 3.502 3.502 3.900 -0.398 RESID 53 (V): C 177.587 177.587 177.701 -0.114 RESID 53 (V): CA 65.946 65.946 65.010 0.937 RESID 53 (V): CB 31.475 31.475 31.896 -0.421 RESID 53 (V): H 7.304 7.304 7.473 -0.169 RESID 54 (E): N 119.848 119.848 121.382 -1.534 RESID 54 (E): HA 4.048 4.048 4.058 -0.010 RESID 54 (E): C 178.910 178.910 178.557 0.353 RESID 54 (E): CA 58.857 58.857 59.727 -0.870 RESID 54 (E): CB 28.699 28.699 29.340 -0.641 RESID 54 (E): H 7.820 7.820 7.675 0.145 RESID 55 (A): N 121.463 121.463 123.112 -1.649 RESID 55 (A): HA 4.145 4.145 4.230 -0.085 RESID 55 (A): C 180.920 180.920 179.690 1.230 RESID 55 (A): CA 55.259 55.259 55.161 0.098 RESID 55 (A): CB 17.800 17.800 18.569 -0.769 RESID 55 (A): H 7.701 7.701 8.567 -0.866 RESID 56 (L): N 120.343 120.343 119.644 0.699 RESID 56 (L): HA 4.145 4.145 4.066 0.079 RESID 56 (L): C 178.721 178.721 179.119 -0.398 RESID 56 (L): CA 57.899 57.899 57.791 0.108 RESID 56 (L): CB 42.198 42.198 41.601 0.597 RESID 56 (L): H 7.656 7.656 7.857 -0.201 RESID 57 (R): N 119.950 119.950 119.226 0.724 RESID 57 (R): HA 3.821 3.821 3.982 -0.161 RESID 57 (R): C 179.667 179.667 178.263 1.404 RESID 57 (R): CA 60.187 60.187 59.160 1.027 RESID 57 (R): CB 29.185 29.185 29.845 -0.659 RESID 57 (R): H 8.350 8.350 8.470 -0.120 RESID 58 (K): N 120.501 120.501 120.024 0.477 RESID 58 (K): HA 4.030 4.030 4.061 -0.031 RESID 58 (K): C 179.448 179.448 179.148 0.300 RESID 58 (K): CA 59.578 59.578 59.480 0.098 RESID 58 (K): CB 32.369 32.369 31.973 0.396 RESID 58 (K): H 7.989 7.989 7.981 0.008 RESID 59 (E): HA 4.144 4.144 3.958 0.186 RESID 59 (E): C 178.877 178.877 179.025 -0.148 RESID 59 (E): CA 59.419 59.419 59.629 -0.210 RESID 59 (E): CB 29.233 29.233 29.335 -0.102 RESID 59 (E): H 7.891 7.891 8.132 -0.241 RESID 60 (A): N 122.069 122.069 121.882 0.187 RESID 60 (A): HA 3.936 3.936 4.009 -0.073 RESID 60 (A): C 178.379 178.379 179.694 -1.315 RESID 60 (A): CA 54.894 54.894 55.161 -0.267 RESID 60 (A): CB 17.528 17.528 18.152 -0.624 RESID 60 (A): H 8.480 8.480 8.149 0.331 RESID 61 (A): N 121.446 121.446 121.417 0.029 RESID 61 (A): HA 4.145 4.145 3.976 0.169 RESID 61 (A): C 178.579 178.579 179.371 -0.792 RESID 61 (A): CA 55.440 55.440 54.957 0.483 RESID 61 (A): CB 18.166 18.166 18.476 -0.310 RESID 61 (A): H 7.702 7.702 8.039 -0.337 RESID 62 (A): N 119.705 119.705 121.742 -2.037 RESID 62 (A): HA 4.032 4.032 4.003 0.029 RESID 62 (A): C 180.829 180.829 179.632 1.197 RESID 62 (A): CA 54.795 54.795 54.848 -0.053 RESID 62 (A): CB 17.672 17.672 18.479 -0.806 RESID 62 (A): H 7.818 7.818 7.777 0.041 RESID 63 (I): N 121.021 121.021 119.724 1.297 RESID 63 (I): HA 3.851 3.851 4.074 -0.223 RESID 63 (I): C 178.076 178.076 177.954 0.122 RESID 63 (I): CA 64.688 64.688 65.428 -0.740 RESID 63 (I): CB 37.955 37.955 37.583 0.373 RESID 63 (I): H 7.876 7.876 8.112 -0.236 RESID 64 (R): N 121.460 121.460 120.466 0.994 RESID 64 (R): HA 3.891 3.891 3.804 0.087 RESID 64 (R): C 178.617 178.617 178.032 0.585 RESID 64 (R): CA 60.327 60.327 60.218 0.109 RESID 64 (R): CB 29.322 29.322 29.919 -0.597 RESID 64 (R): H 8.023 8.023 8.139 -0.116 RESID 65 (D): N 119.343 119.343 119.277 0.066 RESID 65 (D): HA 4.385 4.385 4.321 0.064 RESID 65 (D): C 178.827 178.827 178.739 0.088 RESID 65 (D): CA 57.313 57.313 57.262 0.051 RESID 65 (D): CB 40.363 40.363 40.177 0.186 RESID 65 (D): H 8.046 8.046 8.143 -0.097 RESID 66 (E): N 121.291 121.291 119.979 1.312 RESID 66 (E): HA 4.038 4.038 3.643 0.395 RESID 66 (E): C 178.410 178.410 178.648 -0.238 RESID 66 (E): CA 58.893 58.893 58.916 -0.023 RESID 66 (E): CB 29.476 29.476 29.454 0.022 RESID 66 (E): H 7.931 7.931 8.006 -0.075 RESID 67 (C): N 117.825 117.825 117.275 0.550 RESID 67 (C): HA 4.199 4.199 4.134 0.065 RESID 67 (C): C 176.095 176.095 177.093 -0.998 RESID 67 (C): CA 61.485 61.485 63.788 -2.303 RESID 67 (C): CB 27.011 27.011 26.706 0.305 RESID 67 (C): H 8.009 8.009 8.058 -0.049 RESID 68 (Q): N 118.847 118.847 117.996 0.851 RESID 68 (Q): HA 4.117 4.117 4.132 -0.015 RESID 68 (Q): C 177.110 177.110 177.506 -0.396 RESID 68 (Q): CA 57.454 57.454 58.607 -1.153 RESID 68 (Q): CB 28.348 28.348 28.362 -0.014 RESID 68 (Q): H 7.906 7.906 7.916 -0.010 RESID 69 (A): N 122.260 122.260 119.057 3.203 RESID 69 (A): HA 4.103 4.103 4.184 -0.081 RESID 69 (A): C 178.367 178.367 178.110 0.257 RESID 69 (A): CA 53.682 53.682 53.433 0.249 RESID 69 (A): CB 18.196 18.196 18.426 -0.230 RESID 69 (A): H 7.648 7.648 7.498 0.150 RESID 70 (Y): N 117.039 117.039 117.263 -0.224 RESID 70 (Y): HA 4.410 4.410 4.540 -0.130 RESID 70 (Y): C 176.061 176.061 177.065 -1.004 RESID 70 (Y): CA 58.456 58.456 59.052 -0.596 RESID 70 (Y): CB 38.211 38.211 39.628 -1.417 RESID 70 (Y): H 7.541 7.541 7.359 0.182 RESID 71 (R): N 120.503 120.503 117.282 3.221 RESID 71 (R): HA 4.244 4.244 4.649 -0.405 RESID 71 (R): C 175.759 175.759 176.003 -0.244 RESID 71 (R): CA 56.020 56.020 56.038 -0.018 RESID 71 (R): CB 30.629 30.629 30.875 -0.246 RESID 71 (R): H 7.541 7.541 7.890 -0.349 RESID 72 (H): N 120.119 120.119 116.983 3.136 RESID 72 (H): HA 4.664 4.664 4.591 0.073 RESID 72 (H): C 173.738 173.738 173.317 0.421 RESID 72 (H): CA 55.393 55.393 56.425 -1.032 RESID 72 (H): CB 29.761 29.761 29.813 -0.052 RESID 72 (H): H 8.126 8.126 8.399 -0.273 N HA C CA CB H RESID 4 (W): -2.051 0.134 1.181 -1.601 -0.429 0.582 RESID 5 (A): -0.279 -0.087 0.831 -0.272 0.007 -0.285 RESID 6 (E): -0.471 0.068 0.554 -0.559 -0.230 -0.555 RESID 7 (F): 2.272 0.205 0.369 -0.468 0.446 0.176 RESID 8 (K): -0.225 0.059 0.751 1.462 0.174 0.168 RESID 9 (Q): 1.075 0.115 0.275 -0.815 -0.685 -0.241 RESID 10 (R): 2.362 0.126 0.339 0.009 0.823 0.080 RESID 11 (L): 0.631 -0.278 -0.135 -0.603 -1.119 -0.007 RESID 12 (A): 0.082 0.101 0.782 -0.014 -0.515 -0.448 RESID 13 (A): 0.061 0.148 1.226 -0.014 -0.632 -0.299 RESID 14 (I): 3.476 0.669 -0.337 0.716 0.864 -0.136 RESID 15 (K): 1.343 -0.237 -0.229 0.350 -0.252 0.296 RESID 16 (T): -1.459 -0.136 -0.204 -0.327 0.666 -0.235 RESID 17 (R): 1.103 -0.159 -0.571 -0.573 -0.034 -0.554 RESID 18 (C): 1.522 -0.902 -0.120 -0.576 -0.863 -0.002 RESID 19 (Q): -1.814 -0.249 -1.626 -0.925 -0.916 -0.331 RESID 20 (A): 1.330 0.136 -0.353 -0.838 -0.323 -0.530 RESID 21 (L): 4.101 0.133 0.889 0.825 3.314 -0.621 RESID 22 (G): 5.693 ----- 0.005 1.121 ----- 0.377 RESID 23 (G): -2.696 ----- 0.203 0.133 ----- -0.585 RESID 24 (S): 4.444 0.033 1.641 0.066 -0.603 0.762 RESID 25 (E): 2.057 -0.100 1.382 0.825 -0.519 0.281 RESID 26 (A): -0.430 -0.136 1.324 1.007 -0.061 0.501 RESID 27 (E): -0.552 0.163 0.565 -0.299 0.959 -0.774 RESID 28 (C): 2.674 0.222 -0.365 -0.095 -0.263 0.405 RESID 29 (A): 0.548 0.233 0.626 -0.397 -0.290 0.470 RESID 30 (A): 0.067 0.151 0.653 0.063 -0.487 -0.013 RESID 31 (F): 2.834 0.244 -0.170 0.927 0.774 -0.065 RESID 32 (E): -0.135 -0.064 0.089 -0.005 -0.643 0.120 RESID 33 (K): -1.154 0.061 0.390 -0.018 0.094 -0.363 RESID 34 (E): 1.977 0.156 0.866 0.201 0.149 -0.148 RESID 35 (I): 1.961 0.189 -0.898 0.023 1.070 0.102 RESID 36 (A): 1.856 0.406 1.305 -0.430 -0.256 0.102 RESID 37 (A): 0.868 0.048 0.354 0.157 -0.773 -0.105 RESID 38 (F): 2.251 -0.084 -0.811 0.750 0.246 -0.485 RESID 39 (E): 0.643 -0.263 0.770 0.770 0.801 0.182 RESID 40 (S): -0.263 -0.015 0.667 0.792 -0.175 0.040 RESID 41 (E): 3.325 -0.009 0.938 0.890 -0.553 -0.072 RESID 42 (L): 0.953 -0.174 -0.224 -0.304 -0.789 -0.103 RESID 43 (Q): -1.148 -0.158 -0.604 -0.218 0.338 -0.404 RESID 44 (A): -1.278 0.004 -0.713 -0.523 0.648 0.092 RESID 45 (Y): 1.862 0.192 -0.391 -0.403 0.656 0.170 RESID 46 (K): 7.667 0.147 0.393 -0.590 1.890 0.233 RESID 47 (G): 3.706 ----- -1.083 1.391 ----- -1.012 RESID 48 (K): -0.981 -0.149 -0.474 -1.399 0.794 -0.168 RESID 49 (G): 4.064 ----- -1.261 -0.171 ----- 0.055 RESID 50 (N): 1.676 -0.158 4.103 1.119 -1.067 0.281 RESID 51 (P): ----- -0.303 0.960 0.471 -0.163 ----- RESID 52 (E): -0.200 0.172 0.278 -0.191 0.595 -0.412 RESID 53 (V): 0.280 -0.398 -0.114 0.937 -0.421 -0.169 RESID 54 (E): -1.534 -0.010 0.353 -0.870 -0.641 0.145 RESID 55 (A): -1.649 -0.085 1.230 0.098 -0.769 -0.866 RESID 56 (L): 0.699 0.079 -0.398 0.108 0.597 -0.201 RESID 57 (R): 0.724 -0.161 1.404 1.027 -0.659 -0.120 RESID 58 (K): 0.477 -0.031 0.300 0.098 0.396 0.008 RESID 59 (E): ----- 0.186 -0.148 -0.210 -0.102 -0.241 RESID 60 (A): 0.187 -0.073 -1.315 -0.267 -0.624 0.331 RESID 61 (A): 0.029 0.169 -0.792 0.483 -0.310 -0.337 RESID 62 (A): -2.037 0.029 1.197 -0.053 -0.806 0.041 RESID 63 (I): 1.297 -0.223 0.122 -0.740 0.373 -0.236 RESID 64 (R): 0.994 0.087 0.585 0.109 -0.597 -0.116 RESID 65 (D): 0.066 0.064 0.088 0.051 0.186 -0.097 RESID 66 (E): 1.312 0.395 -0.238 -0.023 0.022 -0.075 RESID 67 (C): 0.550 0.065 -0.998 -2.303 0.305 -0.049 RESID 68 (Q): 0.851 -0.015 -0.396 -1.153 -0.014 -0.010 RESID 69 (A): 3.203 -0.081 0.257 0.249 -0.230 0.150 RESID 70 (Y): -0.224 -0.130 -1.004 -0.596 -1.417 0.182 RESID 71 (R): 3.221 -0.405 -0.244 -0.018 -0.246 -0.349 RESID 72 (H): 3.136 0.073 0.421 -1.032 -0.052 -0.273 DATA CS_STAT_INFO N RMS: 2.167 ppm Count: 67 Average Difference: -0.999 +/- 1.937 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 74 Average Difference: -0.003 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 70 Average Difference: -0.227 +/- 0.888 ppm DATA CS_STAT_INFO CA RMS: 0.744 ppm Count: 70 Average Difference: 0.066 +/- 0.747 ppm DATA CS_STAT_INFO CB RMS: 0.803 ppm Count: 66 Average Difference: 0.072 +/- 0.806 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 68 Average Difference: 0.085 +/- 0.341 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.257 0.105 RESID 3 (S): C 176.187 176.187 176.318 -0.131 RESID 3 (S): CA 55.064 55.064 60.781 -5.717 RESID 3 (S): CB 61.154 61.154 63.389 -2.235 RESID 4 (W): N 122.487 122.487 123.924 -1.437 RESID 4 (W): HA 4.532 4.532 4.443 0.089 RESID 4 (W): C 177.481 177.481 176.965 0.516 RESID 4 (W): CA 59.541 59.541 60.129 -0.588 RESID 4 (W): CB 29.557 29.557 29.327 0.230 RESID 4 (W): H 8.287 8.287 7.833 0.454 RESID 5 (A): N 121.306 121.306 121.221 0.085 RESID 5 (A): HA 3.882 3.882 3.921 -0.039 RESID 5 (A): C 180.462 180.462 179.366 1.096 RESID 5 (A): CA 55.398 55.398 55.883 -0.485 RESID 5 (A): CB 18.029 18.029 17.681 0.348 RESID 5 (A): H 8.287 8.287 7.833 0.454 RESID 6 (E): N 118.841 118.841 119.326 -0.485 RESID 6 (E): HA 4.062 4.062 3.955 0.107 RESID 6 (E): C 179.425 179.425 179.086 0.339 RESID 6 (E): CA 59.242 59.242 59.309 -0.067 RESID 6 (E): CB 29.217 29.217 29.452 -0.235 RESID 6 (E): H 7.805 7.805 7.990 -0.185 RESID 7 (F): N 120.314 120.314 118.300 2.014 RESID 7 (F): HA 4.365 4.365 4.093 0.272 RESID 7 (F): C 178.168 178.168 177.662 0.506 RESID 7 (F): CA 61.400 61.400 61.667 -0.267 RESID 7 (F): CB 39.174 39.174 38.732 0.442 RESID 7 (F): H 7.950 7.950 7.803 0.147 RESID 8 (K): N 119.370 119.370 119.510 -0.140 RESID 8 (K): HA 3.807 3.807 3.530 0.277 RESID 8 (K): C 179.501 179.501 178.604 0.897 RESID 8 (K): CA 60.102 60.102 59.526 0.577 RESID 8 (K): CB 31.793 31.793 31.945 -0.152 RESID 8 (K): H 8.214 8.214 8.196 0.018 RESID 9 (Q): N 120.219 120.219 118.989 1.230 RESID 9 (Q): HA 4.075 4.075 3.922 0.153 RESID 9 (Q): C 178.818 178.818 178.604 0.214 RESID 9 (Q): CA 58.598 58.598 59.621 -1.023 RESID 9 (Q): CB 28.100 28.100 28.606 -0.506 RESID 9 (Q): H 7.859 7.859 8.044 -0.185 RESID 10 (R): N 122.005 122.005 119.909 2.096 RESID 10 (R): HA 4.053 4.053 3.942 0.111 RESID 10 (R): C 179.057 179.057 178.939 0.118 RESID 10 (R): CA 59.075 59.075 59.121 -0.046 RESID 10 (R): CB 30.535 30.535 29.660 0.875 RESID 10 (R): H 8.135 8.135 7.878 0.257 RESID 11 (L): N 120.796 120.796 119.326 1.470 RESID 11 (L): HA 3.641 3.641 3.692 -0.051 RESID 11 (L): C 177.921 177.921 178.607 -0.686 RESID 11 (L): CA 57.226 57.226 57.645 -0.419 RESID 11 (L): CB 40.604 40.604 41.004 -0.400 RESID 11 (L): H 8.066 8.066 7.814 0.252 RESID 12 (A): N 121.596 121.596 121.797 -0.201 RESID 12 (A): HA 4.013 4.013 3.892 0.121 RESID 12 (A): C 180.299 180.299 179.502 0.797 RESID 12 (A): CA 55.055 55.055 55.207 -0.152 RESID 12 (A): CB 17.431 17.431 17.821 -0.390 RESID 12 (A): H 7.670 7.670 8.050 -0.380 RESID 13 (A): N 121.486 121.486 121.413 0.073 RESID 13 (A): HA 4.162 4.162 3.999 0.163 RESID 13 (A): C 180.732 180.732 179.522 1.210 RESID 13 (A): CA 54.881 54.881 54.979 -0.098 RESID 13 (A): CB 17.816 17.816 18.437 -0.621 RESID 13 (A): H 7.601 7.601 7.837 -0.236 RESID 14 (I): N 121.912 121.912 118.198 3.714 RESID 14 (I): HA 3.674 3.674 3.121 0.553 RESID 14 (I): C 177.883 177.883 178.258 -0.375 RESID 14 (I): CA 65.821 65.821 65.317 0.504 RESID 14 (I): CB 38.078 38.078 37.322 0.756 RESID 14 (I): H 7.843 7.843 7.980 -0.137 RESID 15 (K): N 121.705 121.705 120.541 1.164 RESID 15 (K): HA 3.837 3.837 4.031 -0.194 RESID 15 (K): C 178.896 178.896 179.099 -0.203 RESID 15 (K): CA 60.438 60.438 60.313 0.125 RESID 15 (K): CB 32.117 32.117 32.475 -0.358 RESID 15 (K): H 8.439 8.439 8.158 0.281 RESID 16 (T): N 115.218 115.218 117.087 -1.869 RESID 16 (T): HA 3.919 3.919 3.986 -0.067 RESID 16 (T): C 176.872 176.872 177.047 -0.175 RESID 16 (T): CA 66.297 66.297 67.036 -0.739 RESID 16 (T): CB 69.045 69.045 68.763 0.282 RESID 16 (T): H 7.936 7.936 8.195 -0.259 RESID 17 (R): N 122.508 122.508 121.409 1.099 RESID 17 (R): HA 4.019 4.019 4.192 -0.173 RESID 17 (R): C 178.281 178.281 178.762 -0.481 RESID 17 (R): CA 58.970 58.970 59.035 -0.065 RESID 17 (R): CB 30.138 30.138 29.966 0.172 RESID 17 (R): H 7.781 7.781 8.358 -0.577 RESID 18 (C): N 119.296 119.296 118.163 1.133 RESID 18 (C): HA 3.474 3.474 4.319 -0.845 RESID 18 (C): C 176.151 176.151 176.311 -0.160 RESID 18 (C): CA 61.355 61.355 61.472 -0.117 RESID 18 (C): CB 26.572 26.572 27.642 -1.070 RESID 18 (C): H 8.158 8.158 8.165 -0.007 RESID 19 (Q): N 116.825 116.825 118.074 -1.249 RESID 19 (Q): HA 4.040 4.040 4.235 -0.195 RESID 19 (Q): C 176.178 176.178 177.741 -1.563 RESID 19 (Q): CA 57.379 57.379 58.427 -1.048 RESID 19 (Q): CB 28.284 28.284 29.161 -0.877 RESID 19 (Q): H 7.523 7.523 7.914 -0.391 RESID 20 (A): N 121.265 121.265 119.782 1.483 RESID 20 (A): HA 4.361 4.361 4.270 0.091 RESID 20 (A): C 177.491 177.491 177.928 -0.437 RESID 20 (A): CA 51.870 51.870 52.785 -0.915 RESID 20 (A): CB 19.191 19.191 19.788 -0.597 RESID 20 (A): H 7.322 7.322 7.900 -0.578 RESID 21 (L): N 120.570 120.570 116.629 3.941 RESID 21 (L): HA 4.030 4.030 3.939 0.091 RESID 21 (L): C 177.889 177.889 177.098 0.791 RESID 21 (L): CA 55.960 55.960 55.429 0.531 RESID 21 (L): CB 42.488 42.488 39.508 2.980 RESID 21 (L): H 7.200 7.200 7.887 -0.687 RESID 22 (G): N 109.881 109.881 104.451 5.430 RESID 22 (G): C 174.896 174.896 174.708 0.188 RESID 22 (G): CA 45.562 45.562 44.887 0.675 RESID 22 (G): H 8.454 8.454 8.057 0.397 RESID 23 (G): N 107.014 107.014 109.624 -2.610 RESID 23 (G): C 174.347 174.347 174.305 0.042 RESID 23 (G): CA 45.514 45.514 45.245 0.269 RESID 23 (G): H 7.759 7.759 8.340 -0.581 RESID 24 (S): N 116.572 116.572 113.059 3.513 RESID 24 (S): HA 4.519 4.519 4.505 0.014 RESID 24 (S): C 175.184 175.184 173.698 1.486 RESID 24 (S): CA 57.853 57.853 57.610 0.243 RESID 24 (S): CB 64.487 64.487 65.105 -0.618 RESID 24 (S): H 8.096 8.096 7.389 0.707 RESID 25 (E): N 126.083 126.083 123.956 2.127 RESID 25 (E): HA 3.853 3.853 4.017 -0.164 RESID 25 (E): C 178.773 178.773 176.889 1.884 RESID 25 (E): CA 59.974 59.974 58.925 1.049 RESID 25 (E): CB 29.182 29.182 29.691 -0.509 RESID 25 (E): H 9.042 9.042 8.738 0.304 RESID 26 (A): N 121.614 121.614 121.799 -0.185 RESID 26 (A): HA 4.147 4.147 4.323 -0.176 RESID 26 (A): C 180.987 180.987 179.632 1.355 RESID 26 (A): CA 54.991 54.991 53.825 1.166 RESID 26 (A): CB 18.099 18.099 18.319 -0.220 RESID 26 (A): H 8.514 8.514 7.929 0.585 RESID 27 (E): N 119.564 119.564 120.104 -0.540 RESID 27 (E): HA 4.111 4.111 4.032 0.079 RESID 27 (E): C 179.198 179.198 178.687 0.511 RESID 27 (E): CA 58.826 58.826 58.978 -0.152 RESID 27 (E): CB 29.958 29.958 28.733 1.225 RESID 27 (E): H 7.757 7.757 8.528 -0.771 RESID 28 (C): N 120.060 120.060 117.257 2.803 RESID 28 (C): HA 4.131 4.131 3.968 0.163 RESID 28 (C): C 176.521 176.521 176.920 -0.399 RESID 28 (C): CA 63.711 63.711 63.794 -0.083 RESID 28 (C): CB 26.601 26.601 26.368 0.233 RESID 28 (C): H 8.145 8.145 7.747 0.398 RESID 29 (A): N 122.930 122.930 122.809 0.121 RESID 29 (A): HA 4.210 4.210 4.459 -0.249 RESID 29 (A): C 179.659 179.659 179.192 0.467 RESID 29 (A): CA 54.894 54.894 55.120 -0.226 RESID 29 (A): CB 17.701 17.701 18.141 -0.440 RESID 29 (A): H 8.342 8.342 7.869 0.473 RESID 30 (A): N 121.235 121.235 121.180 0.055 RESID 30 (A): HA 4.225 4.225 4.105 0.120 RESID 30 (A): C 180.452 180.452 179.864 0.588 RESID 30 (A): CA 54.960 54.960 54.934 0.026 RESID 30 (A): CB 17.749 17.749 18.265 -0.516 RESID 30 (A): H 7.676 7.676 7.730 -0.054 RESID 31 (F): N 121.297 121.297 118.915 2.382 RESID 31 (F): HA 4.341 4.341 4.238 0.103 RESID 31 (F): C 177.355 177.355 178.108 -0.753 RESID 31 (F): CA 61.019 61.019 60.323 0.696 RESID 31 (F): CB 39.314 39.314 38.571 0.743 RESID 31 (F): H 8.086 8.086 8.198 -0.112 RESID 32 (E): N 119.861 119.861 119.739 0.122 RESID 32 (E): HA 3.784 3.784 3.957 -0.173 RESID 32 (E): C 178.906 178.906 179.150 -0.244 RESID 32 (E): CA 59.944 59.944 60.360 -0.416 RESID 32 (E): CB 28.943 28.943 29.264 -0.321 RESID 32 (E): H 8.417 8.417 8.369 0.048 RESID 33 (K): N 118.133 118.133 119.644 -1.511 RESID 33 (K): HA 4.044 4.044 3.968 0.076 RESID 33 (K): C 179.471 179.471 178.957 0.514 RESID 33 (K): CA 59.397 59.397 59.980 -0.583 RESID 33 (K): CB 32.231 32.231 32.382 -0.151 RESID 33 (K): H 7.491 7.491 7.952 -0.461 RESID 34 (E): N 121.763 121.763 119.829 1.934 RESID 34 (E): HA 4.117 4.117 3.986 0.131 RESID 34 (E): C 179.955 179.955 179.270 0.685 RESID 34 (E): CA 59.516 59.516 59.642 -0.126 RESID 34 (E): CB 29.463 29.463 29.710 -0.248 RESID 34 (E): H 7.699 7.699 7.959 -0.260 RESID 35 (I): N 121.167 121.167 119.542 1.625 RESID 35 (I): HA 3.783 3.783 3.907 -0.124 RESID 35 (I): C 177.219 177.219 178.197 -0.978 RESID 35 (I): CA 63.961 63.961 64.127 -0.166 RESID 35 (I): CB 37.656 37.656 36.728 0.928 RESID 35 (I): H 8.120 8.120 8.187 -0.067 RESID 36 (A): N 124.132 124.132 122.286 1.846 RESID 36 (A): HA 4.346 4.346 3.956 0.390 RESID 36 (A): C 180.915 180.915 179.604 1.311 RESID 36 (A): CA 55.004 55.004 55.451 -0.447 RESID 36 (A): CB 17.760 17.760 18.053 -0.293 RESID 36 (A): H 8.161 8.161 8.168 -0.007 RESID 37 (A): N 121.980 121.980 120.753 1.227 RESID 37 (A): HA 4.190 4.190 4.087 0.103 RESID 37 (A): C 180.126 180.126 179.667 0.459 RESID 37 (A): CA 55.040 55.040 54.663 0.377 RESID 37 (A): CB 17.600 17.600 18.247 -0.647 RESID 37 (A): H 7.887 7.887 7.974 -0.087 RESID 38 (F): N 121.517 121.517 119.385 2.132 RESID 38 (F): HA 4.193 4.193 4.166 0.027 RESID 38 (F): C 177.044 177.044 177.704 -0.660 RESID 38 (F): CA 61.485 61.485 62.229 -0.744 RESID 38 (F): CB 39.077 39.077 39.013 0.064 RESID 38 (F): H 7.751 7.751 8.190 -0.439 RESID 39 (E): N 118.815 118.815 118.227 0.588 RESID 39 (E): HA 3.638 3.638 3.931 -0.293 RESID 39 (E): C 179.591 179.591 178.979 0.612 RESID 39 (E): CA 60.421 60.421 59.598 0.823 RESID 39 (E): CB 29.862 29.862 29.110 0.752 RESID 39 (E): H 8.746 8.746 8.529 0.217 RESID 40 (S): N 115.384 115.384 115.400 -0.016 RESID 40 (S): HA 4.176 4.176 4.257 -0.081 RESID 40 (S): C 177.354 177.354 176.535 0.819 RESID 40 (S): CA 61.771 61.771 61.401 0.370 RESID 40 (S): CB 62.786 62.786 62.955 -0.169 RESID 40 (S): H 8.171 8.171 8.131 0.040 RESID 41 (E): N 123.650 123.650 121.169 2.481 RESID 41 (E): HA 4.073 4.073 4.096 -0.023 RESID 41 (E): C 179.360 179.360 178.602 0.758 RESID 41 (E): CA 59.510 59.510 58.720 0.790 RESID 41 (E): CB 29.521 29.521 30.043 -0.522 RESID 41 (E): H 7.819 7.819 7.864 -0.045 RESID 42 (L): N 119.352 119.352 117.912 1.440 RESID 42 (L): HA 3.767 3.767 4.052 -0.285 RESID 42 (L): C 179.152 179.152 179.533 -0.381 RESID 42 (L): CA 56.964 56.964 57.409 -0.445 RESID 42 (L): CB 41.492 41.492 42.285 -0.793 RESID 42 (L): H 7.816 7.816 8.068 -0.252 RESID 43 (Q): N 118.423 118.423 118.263 0.160 RESID 43 (Q): HA 3.958 3.958 4.104 -0.146 RESID 43 (Q): C 177.081 177.081 176.983 0.098 RESID 43 (Q): CA 58.165 58.165 57.936 0.229 RESID 43 (Q): CB 28.207 28.207 28.091 0.116 RESID 43 (Q): H 7.785 7.785 8.258 -0.473 RESID 44 (A): N 120.300 120.300 119.823 0.477 RESID 44 (A): HA 4.161 4.161 4.190 -0.029 RESID 44 (A): C 177.823 177.823 178.612 -0.789 RESID 44 (A): CA 53.156 53.156 52.755 0.401 RESID 44 (A): CB 18.425 18.425 18.298 0.127 RESID 44 (A): H 7.380 7.380 7.505 -0.125 RESID 45 (Y): N 118.887 118.887 119.579 -0.692 RESID 45 (Y): HA 4.373 4.373 4.087 0.286 RESID 45 (Y): C 176.018 176.018 176.960 -0.942 RESID 45 (Y): CA 58.749 58.749 60.971 -2.222 RESID 45 (Y): CB 38.797 38.797 38.484 0.313 RESID 45 (Y): H 7.438 7.438 7.538 -0.100 RESID 46 (K): N 124.177 124.177 116.308 7.869 RESID 46 (K): HA 4.186 4.186 4.412 -0.226 RESID 46 (K): C 176.900 176.900 176.532 0.368 RESID 46 (K): CA 56.718 56.718 56.327 0.391 RESID 46 (K): CB 32.774 32.774 33.487 -0.714 RESID 46 (K): H 7.884 7.884 7.920 -0.036 RESID 47 (G): N 109.590 109.590 110.381 -0.791 RESID 47 (G): C 174.029 174.029 174.073 -0.044 RESID 47 (G): CA 45.597 45.597 45.233 0.364 RESID 47 (G): H 7.662 7.662 8.320 -0.658 RESID 48 (K): N 120.521 120.521 120.359 0.162 RESID 48 (K): HA 3.921 3.921 3.983 -0.062 RESID 48 (K): C 177.262 177.262 177.179 0.083 RESID 48 (K): CA 56.345 56.345 56.592 -0.247 RESID 48 (K): CB 32.878 32.878 32.355 0.523 RESID 48 (K): H 8.049 8.049 8.383 -0.334 RESID 49 (G): N 110.678 110.678 109.955 0.723 RESID 49 (G): C 173.842 173.842 173.386 0.456 RESID 49 (G): CA 45.585 45.585 45.700 -0.115 RESID 49 (G): H 8.604 8.604 8.708 -0.104 RESID 50 (N): N 120.298 120.298 118.781 1.517 RESID 50 (N): HA 4.956 4.956 4.976 -0.020 RESID 50 (N): C 177.904 177.904 174.056 3.848 RESID 50 (N): CA 51.649 51.649 50.670 0.979 RESID 50 (N): CB 38.943 38.943 39.184 -0.241 RESID 50 (N): H 8.045 8.045 8.046 -0.001 RESID 51 (P): HA 4.272 4.272 4.472 -0.200 RESID 51 (P): C 178.931 178.931 177.737 1.194 RESID 51 (P): CA 65.109 65.109 64.331 0.778 RESID 51 (P): CB 31.834 31.834 32.100 -0.266 RESID 52 (E): N 119.291 119.291 118.197 1.094 RESID 52 (E): HA 4.059 4.059 3.951 0.108 RESID 52 (E): C 178.805 178.805 178.668 0.137 RESID 52 (E): CA 59.173 59.173 59.017 0.156 RESID 52 (E): CB 28.685 28.685 28.417 0.268 RESID 52 (E): H 8.344 8.344 8.725 -0.381 RESID 53 (V): N 120.013 120.013 119.162 0.851 RESID 53 (V): HA 3.502 3.502 3.855 -0.353 RESID 53 (V): C 177.587 177.587 177.232 0.355 RESID 53 (V): CA 65.946 65.946 65.316 0.630 RESID 53 (V): CB 31.475 31.475 31.516 -0.041 RESID 53 (V): H 7.304 7.304 7.567 -0.263 RESID 54 (E): N 119.848 119.848 120.928 -1.080 RESID 54 (E): HA 4.048 4.048 3.979 0.069 RESID 54 (E): C 178.910 178.910 178.142 0.768 RESID 54 (E): CA 58.857 58.857 59.724 -0.867 RESID 54 (E): CB 28.699 28.699 29.015 -0.316 RESID 54 (E): H 7.820 7.820 8.125 -0.305 RESID 55 (A): N 121.463 121.463 122.520 -1.057 RESID 55 (A): HA 4.145 4.145 4.143 0.002 RESID 55 (A): C 180.920 180.920 179.549 1.371 RESID 55 (A): CA 55.259 55.259 54.986 0.273 RESID 55 (A): CB 17.800 17.800 18.708 -0.908 RESID 55 (A): H 7.701 7.701 7.474 0.227 RESID 56 (L): N 120.343 120.343 119.549 0.794 RESID 56 (L): HA 4.145 4.145 3.912 0.233 RESID 56 (L): C 178.721 178.721 179.453 -0.732 RESID 56 (L): CA 57.899 57.899 58.066 -0.167 RESID 56 (L): CB 42.198 42.198 41.413 0.784 RESID 56 (L): H 7.656 7.656 7.939 -0.283 RESID 57 (R): N 119.950 119.950 119.190 0.760 RESID 57 (R): HA 3.821 3.821 3.976 -0.155 RESID 57 (R): C 179.667 179.667 178.475 1.192 RESID 57 (R): CA 60.187 60.187 60.046 0.141 RESID 57 (R): CB 29.185 29.185 30.142 -0.957 RESID 57 (R): H 8.350 8.350 8.398 -0.048 RESID 58 (K): N 120.501 120.501 119.724 0.777 RESID 58 (K): HA 4.030 4.030 4.007 0.023 RESID 58 (K): C 179.448 179.448 178.916 0.532 RESID 58 (K): CA 59.578 59.578 59.702 -0.124 RESID 58 (K): CB 32.369 32.369 32.280 0.089 RESID 58 (K): H 7.989 7.989 7.943 0.046 RESID 59 (E): HA 4.144 4.144 3.895 0.249 RESID 59 (E): C 178.877 178.877 178.826 0.051 RESID 59 (E): CA 59.419 59.419 59.942 -0.523 RESID 59 (E): CB 29.233 29.233 29.430 -0.197 RESID 59 (E): H 7.891 7.891 8.125 -0.234 RESID 60 (A): N 122.069 122.069 121.654 0.415 RESID 60 (A): HA 3.936 3.936 3.947 -0.011 RESID 60 (A): C 178.379 178.379 179.533 -1.154 RESID 60 (A): CA 54.894 54.894 55.171 -0.277 RESID 60 (A): CB 17.528 17.528 18.102 -0.574 RESID 60 (A): H 8.480 8.480 7.959 0.521 RESID 61 (A): N 121.446 121.446 120.983 0.463 RESID 61 (A): HA 4.145 4.145 3.917 0.228 RESID 61 (A): C 178.579 178.579 179.386 -0.807 RESID 61 (A): CA 55.440 55.440 55.112 0.328 RESID 61 (A): CB 18.166 18.166 18.381 -0.215 RESID 61 (A): H 7.702 7.702 7.978 -0.276 RESID 62 (A): N 119.705 119.705 121.684 -1.979 RESID 62 (A): HA 4.032 4.032 4.005 0.027 RESID 62 (A): C 180.829 180.829 179.644 1.185 RESID 62 (A): CA 54.795 54.795 54.824 -0.029 RESID 62 (A): CB 17.672 17.672 18.464 -0.792 RESID 62 (A): H 7.818 7.818 7.770 0.048 RESID 63 (I): N 121.021 121.021 119.750 1.271 RESID 63 (I): HA 3.851 3.851 4.084 -0.233 RESID 63 (I): C 178.076 178.076 178.033 0.043 RESID 63 (I): CA 64.688 64.688 65.431 -0.743 RESID 63 (I): CB 37.955 37.955 37.598 0.357 RESID 63 (I): H 7.876 7.876 8.059 -0.183 RESID 64 (R): N 121.460 121.460 120.304 1.156 RESID 64 (R): HA 3.891 3.891 3.878 0.013 RESID 64 (R): C 178.617 178.617 178.205 0.412 RESID 64 (R): CA 60.327 60.327 59.953 0.374 RESID 64 (R): CB 29.322 29.322 29.905 -0.583 RESID 64 (R): H 8.023 8.023 8.070 -0.047 RESID 65 (D): N 119.343 119.343 119.255 0.088 RESID 65 (D): HA 4.385 4.385 4.325 0.060 RESID 65 (D): C 178.827 178.827 178.742 0.085 RESID 65 (D): CA 57.313 57.313 57.246 0.067 RESID 65 (D): CB 40.363 40.363 40.142 0.220 RESID 65 (D): H 8.046 8.046 8.147 -0.101 RESID 66 (E): N 121.291 121.291 120.449 0.842 RESID 66 (E): HA 4.038 4.038 3.644 0.394 RESID 66 (E): C 178.410 178.410 178.539 -0.129 RESID 66 (E): CA 58.893 58.893 59.028 -0.135 RESID 66 (E): CB 29.476 29.476 29.439 0.037 RESID 66 (E): H 7.931 7.931 7.968 -0.037 RESID 67 (C): N 117.825 117.825 117.440 0.385 RESID 67 (C): HA 4.199 4.199 4.108 0.091 RESID 67 (C): C 176.095 176.095 176.988 -0.893 RESID 67 (C): CA 61.485 61.485 64.664 -3.179 RESID 67 (C): CB 27.011 27.011 27.522 -0.511 RESID 67 (C): H 8.009 8.009 8.141 -0.132 RESID 68 (Q): N 118.847 118.847 118.168 0.679 RESID 68 (Q): HA 4.117 4.117 4.152 -0.035 RESID 68 (Q): C 177.110 177.110 177.489 -0.379 RESID 68 (Q): CA 57.454 57.454 57.682 -0.228 RESID 68 (Q): CB 28.348 28.348 28.040 0.308 RESID 68 (Q): H 7.906 7.906 7.952 -0.046 RESID 69 (A): N 122.260 122.260 119.445 2.815 RESID 69 (A): HA 4.103 4.103 4.195 -0.092 RESID 69 (A): C 178.367 178.367 178.123 0.244 RESID 69 (A): CA 53.682 53.682 53.382 0.300 RESID 69 (A): CB 18.196 18.196 18.431 -0.235 RESID 69 (A): H 7.648 7.648 7.477 0.171 RESID 70 (Y): N 117.039 117.039 117.083 -0.044 RESID 70 (Y): HA 4.410 4.410 4.563 -0.153 RESID 70 (Y): C 176.061 176.061 177.033 -0.972 RESID 70 (Y): CA 58.456 58.456 58.729 -0.273 RESID 70 (Y): CB 38.211 38.211 39.708 -1.497 RESID 70 (Y): H 7.541 7.541 7.266 0.275 RESID 71 (R): N 120.503 120.503 118.295 2.208 RESID 71 (R): HA 4.244 4.244 4.577 -0.333 RESID 71 (R): C 175.759 175.759 175.569 0.190 RESID 71 (R): CA 56.020 56.020 56.235 -0.215 RESID 71 (R): CB 30.629 30.629 30.874 -0.245 RESID 71 (R): H 7.541 7.541 7.800 -0.259 RESID 72 (H): N 120.119 120.119 116.026 4.093 RESID 72 (H): HA 4.664 4.664 4.613 0.051 RESID 72 (H): C 173.738 173.738 173.126 0.612 RESID 72 (H): CA 55.393 55.393 56.338 -0.945 RESID 72 (H): CB 29.761 29.761 30.135 -0.374 RESID 72 (H): H 8.126 8.126 8.164 -0.038 N HA C CA CB H RESID 4 (W): -1.437 0.089 0.516 -0.588 0.230 0.454 RESID 5 (A): 0.085 -0.039 1.096 -0.485 0.348 0.454 RESID 6 (E): -0.485 0.107 0.339 -0.067 -0.235 -0.185 RESID 7 (F): 2.014 0.272 0.506 -0.267 0.442 0.147 RESID 8 (K): -0.140 0.277 0.897 0.577 -0.152 0.018 RESID 9 (Q): 1.230 0.153 0.214 -1.023 -0.506 -0.185 RESID 10 (R): 2.096 0.111 0.118 -0.046 0.875 0.257 RESID 11 (L): 1.470 -0.051 -0.686 -0.419 -0.400 0.252 RESID 12 (A): -0.201 0.121 0.797 -0.152 -0.390 -0.380 RESID 13 (A): 0.073 0.163 1.210 -0.098 -0.621 -0.236 RESID 14 (I): 3.714 0.553 -0.375 0.504 0.756 -0.137 RESID 15 (K): 1.164 -0.194 -0.203 0.125 -0.358 0.281 RESID 16 (T): -1.869 -0.067 -0.175 -0.739 0.282 -0.259 RESID 17 (R): 1.099 -0.173 -0.481 -0.065 0.172 -0.577 RESID 18 (C): 1.133 -0.845 -0.160 -0.117 -1.070 -0.007 RESID 19 (Q): -1.249 -0.195 -1.563 -1.048 -0.877 -0.391 RESID 20 (A): 1.483 0.091 -0.437 -0.915 -0.597 -0.578 RESID 21 (L): 3.941 0.091 0.791 0.531 2.980 -0.687 RESID 22 (G): 5.430 ----- 0.188 0.675 ----- 0.397 RESID 23 (G): -2.610 ----- 0.042 0.269 ----- -0.581 RESID 24 (S): 3.513 0.014 1.486 0.243 -0.618 0.707 RESID 25 (E): 2.127 -0.164 1.884 1.049 -0.509 0.304 RESID 26 (A): -0.185 -0.176 1.355 1.166 -0.220 0.585 RESID 27 (E): -0.540 0.079 0.511 -0.152 1.225 -0.771 RESID 28 (C): 2.803 0.163 -0.399 -0.083 0.233 0.398 RESID 29 (A): 0.121 -0.249 0.467 -0.226 -0.440 0.473 RESID 30 (A): 0.055 0.120 0.588 0.026 -0.516 -0.054 RESID 31 (F): 2.382 0.103 -0.753 0.696 0.743 -0.112 RESID 32 (E): 0.122 -0.173 -0.244 -0.416 -0.321 0.048 RESID 33 (K): -1.511 0.076 0.514 -0.583 -0.151 -0.461 RESID 34 (E): 1.934 0.131 0.685 -0.126 -0.248 -0.260 RESID 35 (I): 1.625 -0.124 -0.978 -0.166 0.928 -0.067 RESID 36 (A): 1.846 0.390 1.311 -0.447 -0.293 -0.007 RESID 37 (A): 1.227 0.103 0.459 0.377 -0.647 -0.087 RESID 38 (F): 2.132 0.027 -0.660 -0.744 0.064 -0.439 RESID 39 (E): 0.588 -0.293 0.612 0.823 0.752 0.217 RESID 40 (S): -0.016 -0.081 0.819 0.370 -0.169 0.040 RESID 41 (E): 2.481 -0.023 0.758 0.790 -0.522 -0.045 RESID 42 (L): 1.440 -0.285 -0.381 -0.445 -0.793 -0.252 RESID 43 (Q): 0.160 -0.146 0.098 0.229 0.116 -0.473 RESID 44 (A): 0.477 -0.029 -0.789 0.401 0.127 -0.125 RESID 45 (Y): -0.692 0.286 -0.942 -2.222 0.313 -0.100 RESID 46 (K): 7.869 -0.226 0.368 0.391 -0.714 -0.036 RESID 47 (G): -0.791 ----- -0.044 0.364 ----- -0.658 RESID 48 (K): 0.162 -0.062 0.083 -0.247 0.523 -0.334 RESID 49 (G): 0.723 ----- 0.456 -0.115 ----- -0.104 RESID 50 (N): 1.517 -0.020 3.848 0.979 -0.241 -0.001 RESID 51 (P): ----- -0.200 1.194 0.778 -0.266 ----- RESID 52 (E): 1.094 0.108 0.137 0.156 0.268 -0.381 RESID 53 (V): 0.851 -0.353 0.355 0.630 -0.041 -0.263 RESID 54 (E): -1.080 0.069 0.768 -0.867 -0.316 -0.305 RESID 55 (A): -1.057 0.002 1.371 0.273 -0.908 0.227 RESID 56 (L): 0.794 0.233 -0.732 -0.167 0.784 -0.283 RESID 57 (R): 0.760 -0.155 1.192 0.141 -0.957 -0.048 RESID 58 (K): 0.777 0.023 0.532 -0.124 0.089 0.046 RESID 59 (E): ----- 0.249 0.051 -0.523 -0.197 -0.234 RESID 60 (A): 0.415 -0.011 -1.154 -0.277 -0.574 0.521 RESID 61 (A): 0.463 0.228 -0.807 0.328 -0.215 -0.276 RESID 62 (A): -1.979 0.027 1.185 -0.029 -0.792 0.048 RESID 63 (I): 1.271 -0.233 0.043 -0.743 0.357 -0.183 RESID 64 (R): 1.156 0.013 0.412 0.374 -0.583 -0.047 RESID 65 (D): 0.088 0.060 0.085 0.067 0.220 -0.101 RESID 66 (E): 0.842 0.394 -0.129 -0.135 0.037 -0.037 RESID 67 (C): 0.385 0.091 -0.893 -3.179 -0.511 -0.132 RESID 68 (Q): 0.679 -0.035 -0.379 -0.228 0.308 -0.046 RESID 69 (A): 2.815 -0.092 0.244 0.300 -0.235 0.171 RESID 70 (Y): -0.044 -0.153 -0.972 -0.273 -1.497 0.275 RESID 71 (R): 2.208 -0.333 0.190 -0.215 -0.245 -0.259 RESID 72 (H): 4.093 0.051 0.612 -0.945 -0.374 -0.038 DATA CS_STAT_INFO N RMS: 1.966 ppm Count: 67 Average Difference: -0.941 +/- 1.739 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 74 Average Difference: -0.027 +/- 0.230 ppm DATA CS_STAT_INFO C RMS: 0.870 ppm Count: 70 Average Difference: -0.242 +/- 0.842 ppm DATA CS_STAT_INFO CA RMS: 0.967 ppm Count: 70 Average Difference: 0.168 +/- 0.959 ppm DATA CS_STAT_INFO CB RMS: 0.712 ppm Count: 66 Average Difference: 0.127 +/- 0.706 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 68 Average Difference: 0.072 +/- 0.320 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.814 -0.452 RESID 3 (S): C 176.187 176.187 175.127 1.060 RESID 3 (S): CA 55.064 55.064 57.753 -2.689 RESID 3 (S): CB 61.154 61.154 62.839 -1.685 RESID 4 (W): N 122.487 122.487 125.215 -2.728 RESID 4 (W): HA 4.532 4.532 4.295 0.237 RESID 4 (W): C 177.481 177.481 176.761 0.720 RESID 4 (W): CA 59.541 59.541 62.447 -2.906 RESID 4 (W): CB 29.557 29.557 29.551 0.006 RESID 4 (W): H 8.287 8.287 7.874 0.413 RESID 5 (A): N 121.306 121.306 120.985 0.321 RESID 5 (A): HA 3.882 3.882 4.049 -0.167 RESID 5 (A): C 180.462 180.462 179.897 0.565 RESID 5 (A): CA 55.398 55.398 55.710 -0.312 RESID 5 (A): CB 18.029 18.029 17.922 0.107 RESID 5 (A): H 8.287 8.287 8.714 -0.427 RESID 6 (E): N 118.841 118.841 119.121 -0.280 RESID 6 (E): HA 4.062 4.062 4.056 0.006 RESID 6 (E): C 179.425 179.425 179.109 0.316 RESID 6 (E): CA 59.242 59.242 59.318 -0.076 RESID 6 (E): CB 29.217 29.217 29.638 -0.421 RESID 6 (E): H 7.805 7.805 8.413 -0.608 RESID 7 (F): N 120.314 120.314 119.203 1.111 RESID 7 (F): HA 4.365 4.365 4.325 0.039 RESID 7 (F): C 178.168 178.168 178.112 0.056 RESID 7 (F): CA 61.400 61.400 61.828 -0.428 RESID 7 (F): CB 39.174 39.174 38.775 0.399 RESID 7 (F): H 7.950 7.950 8.223 -0.273 RESID 8 (K): N 119.370 119.370 119.509 -0.139 RESID 8 (K): HA 3.807 3.807 3.809 -0.002 RESID 8 (K): C 179.501 179.501 179.113 0.388 RESID 8 (K): CA 60.102 60.102 60.033 0.069 RESID 8 (K): CB 31.793 31.793 32.017 -0.223 RESID 8 (K): H 8.214 8.214 8.426 -0.212 RESID 9 (Q): N 120.219 120.219 119.315 0.904 RESID 9 (Q): HA 4.075 4.075 4.014 0.061 RESID 9 (Q): C 178.818 178.818 178.475 0.343 RESID 9 (Q): CA 58.598 58.598 59.409 -0.811 RESID 9 (Q): CB 28.100 28.100 28.734 -0.634 RESID 9 (Q): H 7.859 7.859 8.209 -0.350 RESID 10 (R): N 122.005 122.005 119.891 2.114 RESID 10 (R): HA 4.053 4.053 3.898 0.155 RESID 10 (R): C 179.057 179.057 178.919 0.138 RESID 10 (R): CA 59.075 59.075 59.535 -0.460 RESID 10 (R): CB 30.535 30.535 29.851 0.684 RESID 10 (R): H 8.135 8.135 8.053 0.082 RESID 11 (L): N 120.796 120.796 119.564 1.232 RESID 11 (L): HA 3.641 3.641 3.762 -0.121 RESID 11 (L): C 177.921 177.921 178.598 -0.677 RESID 11 (L): CA 57.226 57.226 57.730 -0.504 RESID 11 (L): CB 40.604 40.604 41.671 -1.067 RESID 11 (L): H 8.066 8.066 8.100 -0.034 RESID 12 (A): N 121.596 121.596 121.987 -0.391 RESID 12 (A): HA 4.013 4.013 3.922 0.091 RESID 12 (A): C 180.299 180.299 179.320 0.979 RESID 12 (A): CA 55.055 55.055 54.972 0.083 RESID 12 (A): CB 17.431 17.431 18.084 -0.653 RESID 12 (A): H 7.670 7.670 8.040 -0.370 RESID 13 (A): N 121.486 121.486 121.386 0.100 RESID 13 (A): HA 4.162 4.162 4.027 0.135 RESID 13 (A): C 180.732 180.732 179.560 1.172 RESID 13 (A): CA 54.881 54.881 54.994 -0.113 RESID 13 (A): CB 17.816 17.816 18.295 -0.479 RESID 13 (A): H 7.601 7.601 7.941 -0.340 RESID 14 (I): N 121.912 121.912 118.428 3.484 RESID 14 (I): HA 3.674 3.674 2.938 0.736 RESID 14 (I): C 177.883 177.883 178.194 -0.311 RESID 14 (I): CA 65.821 65.821 65.105 0.716 RESID 14 (I): CB 38.078 38.078 37.125 0.953 RESID 14 (I): H 7.843 7.843 7.930 -0.087 RESID 15 (K): N 121.705 121.705 120.298 1.407 RESID 15 (K): HA 3.837 3.837 3.975 -0.138 RESID 15 (K): C 178.896 178.896 179.001 -0.105 RESID 15 (K): CA 60.438 60.438 60.146 0.292 RESID 15 (K): CB 32.117 32.117 32.413 -0.295 RESID 15 (K): H 8.439 8.439 8.127 0.312 RESID 16 (T): N 115.218 115.218 117.129 -1.911 RESID 16 (T): HA 3.919 3.919 3.983 -0.064 RESID 16 (T): C 176.872 176.872 176.997 -0.125 RESID 16 (T): CA 66.297 66.297 67.121 -0.824 RESID 16 (T): CB 69.045 69.045 68.757 0.288 RESID 16 (T): H 7.936 7.936 8.216 -0.280 RESID 17 (R): N 122.508 122.508 121.392 1.116 RESID 17 (R): HA 4.019 4.019 4.159 -0.140 RESID 17 (R): C 178.281 178.281 178.796 -0.515 RESID 17 (R): CA 58.970 58.970 59.442 -0.472 RESID 17 (R): CB 30.138 30.138 30.139 -0.001 RESID 17 (R): H 7.781 7.781 8.331 -0.550 RESID 18 (C): N 119.296 119.296 117.785 1.511 RESID 18 (C): HA 3.474 3.474 4.333 -0.859 RESID 18 (C): C 176.151 176.151 176.293 -0.142 RESID 18 (C): CA 61.355 61.355 61.424 -0.069 RESID 18 (C): CB 26.572 26.572 27.653 -1.081 RESID 18 (C): H 8.158 8.158 8.083 0.075 RESID 19 (Q): N 116.825 116.825 118.187 -1.362 RESID 19 (Q): HA 4.040 4.040 4.294 -0.254 RESID 19 (Q): C 176.178 176.178 178.108 -1.930 RESID 19 (Q): CA 57.379 57.379 58.559 -1.179 RESID 19 (Q): CB 28.284 28.284 29.373 -1.089 RESID 19 (Q): H 7.523 7.523 7.888 -0.365 RESID 20 (A): N 121.265 121.265 120.630 0.635 RESID 20 (A): HA 4.361 4.361 4.183 0.178 RESID 20 (A): C 177.491 177.491 177.863 -0.372 RESID 20 (A): CA 51.870 51.870 53.130 -1.260 RESID 20 (A): CB 19.191 19.191 19.248 -0.057 RESID 20 (A): H 7.322 7.322 7.905 -0.583 RESID 21 (L): N 120.570 120.570 116.177 4.393 RESID 21 (L): HA 4.030 4.030 3.908 0.122 RESID 21 (L): C 177.889 177.889 176.871 1.018 RESID 21 (L): CA 55.960 55.960 55.099 0.861 RESID 21 (L): CB 42.488 42.488 39.308 3.180 RESID 21 (L): H 7.200 7.200 7.862 -0.662 RESID 22 (G): N 109.881 109.881 104.097 5.784 RESID 22 (G): C 174.896 174.896 174.495 0.401 RESID 22 (G): CA 45.562 45.562 44.774 0.788 RESID 22 (G): H 8.454 8.454 7.929 0.525 RESID 23 (G): N 107.014 107.014 109.351 -2.337 RESID 23 (G): C 174.347 174.347 173.740 0.607 RESID 23 (G): CA 45.514 45.514 44.778 0.736 RESID 23 (G): H 7.759 7.759 8.123 -0.364 RESID 24 (S): N 116.572 116.572 113.870 2.702 RESID 24 (S): HA 4.519 4.519 4.590 -0.071 RESID 24 (S): C 175.184 175.184 173.701 1.483 RESID 24 (S): CA 57.853 57.853 56.944 0.909 RESID 24 (S): CB 64.487 64.487 66.422 -1.935 RESID 24 (S): H 8.096 8.096 7.532 0.564 RESID 25 (E): N 126.083 126.083 121.760 4.323 RESID 25 (E): HA 3.853 3.853 4.112 -0.259 RESID 25 (E): C 178.773 178.773 177.320 1.453 RESID 25 (E): CA 59.974 59.974 58.808 1.166 RESID 25 (E): CB 29.182 29.182 29.320 -0.138 RESID 25 (E): H 9.042 9.042 8.800 0.242 RESID 26 (A): N 121.614 121.614 122.437 -0.823 RESID 26 (A): HA 4.147 4.147 4.246 -0.099 RESID 26 (A): C 180.987 180.987 179.383 1.604 RESID 26 (A): CA 54.991 54.991 53.634 1.357 RESID 26 (A): CB 18.099 18.099 18.260 -0.161 RESID 26 (A): H 8.514 8.514 7.953 0.561 RESID 27 (E): N 119.564 119.564 120.084 -0.520 RESID 27 (E): HA 4.111 4.111 3.970 0.141 RESID 27 (E): C 179.198 179.198 178.502 0.696 RESID 27 (E): CA 58.826 58.826 59.039 -0.213 RESID 27 (E): CB 29.958 29.958 28.862 1.096 RESID 27 (E): H 7.757 7.757 8.682 -0.925 RESID 28 (C): N 120.060 120.060 118.349 1.711 RESID 28 (C): HA 4.131 4.131 3.948 0.183 RESID 28 (C): C 176.521 176.521 176.984 -0.463 RESID 28 (C): CA 63.711 63.711 62.718 0.993 RESID 28 (C): CB 26.601 26.601 25.765 0.836 RESID 28 (C): H 8.145 8.145 7.580 0.565 RESID 29 (A): N 122.930 122.930 122.668 0.262 RESID 29 (A): HA 4.210 4.210 3.989 0.221 RESID 29 (A): C 179.659 179.659 178.984 0.675 RESID 29 (A): CA 54.894 54.894 55.304 -0.410 RESID 29 (A): CB 17.701 17.701 17.907 -0.206 RESID 29 (A): H 8.342 8.342 7.809 0.533 RESID 30 (A): N 121.235 121.235 121.085 0.150 RESID 30 (A): HA 4.225 4.225 4.087 0.138 RESID 30 (A): C 180.452 180.452 179.790 0.662 RESID 30 (A): CA 54.960 54.960 54.862 0.098 RESID 30 (A): CB 17.749 17.749 18.219 -0.470 RESID 30 (A): H 7.676 7.676 7.690 -0.014 RESID 31 (F): N 121.297 121.297 118.651 2.646 RESID 31 (F): HA 4.341 4.341 4.111 0.230 RESID 31 (F): C 177.355 177.355 177.644 -0.289 RESID 31 (F): CA 61.019 61.019 60.188 0.831 RESID 31 (F): CB 39.314 39.314 38.560 0.754 RESID 31 (F): H 8.086 8.086 8.145 -0.059 RESID 32 (E): N 119.861 119.861 119.983 -0.122 RESID 32 (E): HA 3.784 3.784 3.865 -0.081 RESID 32 (E): C 178.906 178.906 178.965 -0.059 RESID 32 (E): CA 59.944 59.944 60.041 -0.097 RESID 32 (E): CB 28.943 28.943 29.592 -0.649 RESID 32 (E): H 8.417 8.417 8.277 0.140 RESID 33 (K): N 118.133 118.133 119.392 -1.259 RESID 33 (K): HA 4.044 4.044 3.959 0.085 RESID 33 (K): C 179.471 179.471 179.034 0.437 RESID 33 (K): CA 59.397 59.397 59.864 -0.467 RESID 33 (K): CB 32.231 32.231 32.357 -0.126 RESID 33 (K): H 7.491 7.491 7.934 -0.443 RESID 34 (E): N 121.763 121.763 119.658 2.105 RESID 34 (E): HA 4.117 4.117 3.989 0.128 RESID 34 (E): C 179.955 179.955 179.118 0.837 RESID 34 (E): CA 59.516 59.516 59.300 0.216 RESID 34 (E): CB 29.463 29.463 29.330 0.133 RESID 34 (E): H 7.699 7.699 7.988 -0.289 RESID 35 (I): N 121.167 121.167 119.268 1.899 RESID 35 (I): HA 3.783 3.783 3.635 0.148 RESID 35 (I): C 177.219 177.219 178.123 -0.904 RESID 35 (I): CA 63.961 63.961 63.795 0.166 RESID 35 (I): CB 37.656 37.656 36.587 1.069 RESID 35 (I): H 8.120 8.120 7.947 0.173 RESID 36 (A): N 124.132 124.132 122.927 1.205 RESID 36 (A): HA 4.346 4.346 3.952 0.394 RESID 36 (A): C 180.915 180.915 179.562 1.353 RESID 36 (A): CA 55.004 55.004 55.238 -0.234 RESID 36 (A): CB 17.760 17.760 18.065 -0.305 RESID 36 (A): H 8.161 8.161 8.060 0.101 RESID 37 (A): N 121.980 121.980 120.704 1.276 RESID 37 (A): HA 4.190 4.190 4.149 0.041 RESID 37 (A): C 180.126 180.126 179.762 0.364 RESID 37 (A): CA 55.040 55.040 54.722 0.318 RESID 37 (A): CB 17.600 17.600 18.363 -0.763 RESID 37 (A): H 7.887 7.887 8.023 -0.136 RESID 38 (F): N 121.517 121.517 119.409 2.108 RESID 38 (F): HA 4.193 4.193 4.177 0.016 RESID 38 (F): C 177.044 177.044 177.617 -0.573 RESID 38 (F): CA 61.485 61.485 60.928 0.557 RESID 38 (F): CB 39.077 39.077 39.097 -0.020 RESID 38 (F): H 7.751 7.751 8.245 -0.494 RESID 39 (E): N 118.815 118.815 118.319 0.496 RESID 39 (E): HA 3.638 3.638 3.936 -0.298 RESID 39 (E): C 179.591 179.591 178.919 0.672 RESID 39 (E): CA 60.421 60.421 59.635 0.787 RESID 39 (E): CB 29.862 29.862 29.133 0.729 RESID 39 (E): H 8.746 8.746 8.576 0.170 RESID 40 (S): N 115.384 115.384 115.522 -0.138 RESID 40 (S): HA 4.176 4.176 4.230 -0.054 RESID 40 (S): C 177.354 177.354 176.859 0.495 RESID 40 (S): CA 61.771 61.771 61.495 0.276 RESID 40 (S): CB 62.786 62.786 63.038 -0.253 RESID 40 (S): H 8.171 8.171 8.168 0.003 RESID 41 (E): N 123.650 123.650 121.629 2.021 RESID 41 (E): HA 4.073 4.073 4.058 0.015 RESID 41 (E): C 179.360 179.360 178.786 0.574 RESID 41 (E): CA 59.510 59.510 58.460 1.050 RESID 41 (E): CB 29.521 29.521 29.749 -0.228 RESID 41 (E): H 7.819 7.819 7.948 -0.129 RESID 42 (L): N 119.352 119.352 118.806 0.546 RESID 42 (L): HA 3.767 3.767 4.067 -0.300 RESID 42 (L): C 179.152 179.152 178.761 0.391 RESID 42 (L): CA 56.964 56.964 57.448 -0.484 RESID 42 (L): CB 41.492 41.492 42.135 -0.643 RESID 42 (L): H 7.816 7.816 8.031 -0.215 RESID 43 (Q): N 118.423 118.423 116.960 1.463 RESID 43 (Q): HA 3.958 3.958 4.104 -0.146 RESID 43 (Q): C 177.081 177.081 177.129 -0.048 RESID 43 (Q): CA 58.165 58.165 57.775 0.390 RESID 43 (Q): CB 28.207 28.207 28.322 -0.115 RESID 43 (Q): H 7.785 7.785 8.066 -0.281 RESID 44 (A): N 120.300 120.300 121.341 -1.041 RESID 44 (A): HA 4.161 4.161 4.145 0.016 RESID 44 (A): C 177.823 177.823 178.752 -0.929 RESID 44 (A): CA 53.156 53.156 53.733 -0.577 RESID 44 (A): CB 18.425 18.425 18.271 0.154 RESID 44 (A): H 7.380 7.380 7.574 -0.194 RESID 45 (Y): N 118.887 118.887 118.235 0.652 RESID 45 (Y): HA 4.373 4.373 4.220 0.153 RESID 45 (Y): C 176.018 176.018 176.176 -0.158 RESID 45 (Y): CA 58.749 58.749 58.797 -0.048 RESID 45 (Y): CB 38.797 38.797 38.509 0.288 RESID 45 (Y): H 7.438 7.438 7.278 0.160 RESID 46 (K): N 124.177 124.177 119.258 4.919 RESID 46 (K): HA 4.186 4.186 4.008 0.178 RESID 46 (K): C 176.900 176.900 175.232 1.668 RESID 46 (K): CA 56.718 56.718 56.901 -0.183 RESID 46 (K): CB 32.774 32.774 31.859 0.915 RESID 46 (K): H 7.884 7.884 8.177 -0.293 RESID 47 (G): N 109.590 109.590 112.265 -2.675 RESID 47 (G): C 174.029 174.029 173.753 0.276 RESID 47 (G): CA 45.597 45.597 44.747 0.850 RESID 47 (G): H 7.662 7.662 8.494 -0.832 RESID 48 (K): N 120.521 120.521 120.670 -0.149 RESID 48 (K): HA 3.921 3.921 4.023 -0.102 RESID 48 (K): C 177.262 177.262 176.531 0.731 RESID 48 (K): CA 56.345 56.345 56.407 -0.062 RESID 48 (K): CB 32.878 32.878 30.896 1.982 RESID 48 (K): H 8.049 8.049 8.332 -0.283 RESID 49 (G): N 110.678 110.678 108.326 2.352 RESID 49 (G): C 173.842 173.842 173.911 -0.069 RESID 49 (G): CA 45.585 45.585 45.031 0.554 RESID 49 (G): H 8.604 8.604 8.428 0.176 RESID 50 (N): N 120.298 120.298 116.160 4.138 RESID 50 (N): HA 4.956 4.956 4.461 0.495 RESID 50 (N): C 177.904 177.904 174.320 3.584 RESID 50 (N): CA 51.649 51.649 53.353 -1.704 RESID 50 (N): CB 38.943 38.943 36.381 2.562 RESID 50 (N): H 8.045 8.045 7.750 0.295 RESID 51 (P): HA 4.272 4.272 4.334 -0.062 RESID 51 (P): C 178.931 178.931 178.651 0.280 RESID 51 (P): CA 65.109 65.109 64.970 0.139 RESID 51 (P): CB 31.834 31.834 32.035 -0.201 RESID 52 (E): N 119.291 119.291 119.339 -0.048 RESID 52 (E): HA 4.059 4.059 4.244 -0.185 RESID 52 (E): C 178.805 178.805 178.196 0.609 RESID 52 (E): CA 59.173 59.173 59.611 -0.438 RESID 52 (E): CB 28.685 28.685 28.207 0.478 RESID 52 (E): H 8.344 8.344 8.903 -0.559 RESID 53 (V): N 120.013 120.013 119.101 0.912 RESID 53 (V): HA 3.502 3.502 3.864 -0.362 RESID 53 (V): C 177.587 177.587 177.916 -0.329 RESID 53 (V): CA 65.946 65.946 65.382 0.564 RESID 53 (V): CB 31.475 31.475 30.801 0.674 RESID 53 (V): H 7.304 7.304 8.111 -0.807 RESID 54 (E): N 119.848 119.848 120.241 -0.393 RESID 54 (E): HA 4.048 4.048 4.005 0.043 RESID 54 (E): C 178.910 178.910 178.550 0.360 RESID 54 (E): CA 58.857 58.857 59.980 -1.123 RESID 54 (E): CB 28.699 28.699 28.808 -0.109 RESID 54 (E): H 7.820 7.820 7.896 -0.076 RESID 55 (A): N 121.463 121.463 122.100 -0.637 RESID 55 (A): HA 4.145 4.145 4.141 0.004 RESID 55 (A): C 180.920 180.920 179.866 1.054 RESID 55 (A): CA 55.259 55.259 54.986 0.273 RESID 55 (A): CB 17.800 17.800 18.161 -0.361 RESID 55 (A): H 7.701 7.701 7.815 -0.114 RESID 56 (L): N 120.343 120.343 118.478 1.865 RESID 56 (L): HA 4.145 4.145 3.827 0.318 RESID 56 (L): C 178.721 178.721 179.430 -0.709 RESID 56 (L): CA 57.899 57.899 58.280 -0.381 RESID 56 (L): CB 42.198 42.198 41.309 0.889 RESID 56 (L): H 7.656 7.656 7.522 0.134 RESID 57 (R): N 119.950 119.950 118.931 1.019 RESID 57 (R): HA 3.821 3.821 3.894 -0.073 RESID 57 (R): C 179.667 179.667 178.761 0.906 RESID 57 (R): CA 60.187 60.187 60.174 0.013 RESID 57 (R): CB 29.185 29.185 30.104 -0.919 RESID 57 (R): H 8.350 8.350 8.495 -0.145 RESID 58 (K): N 120.501 120.501 119.584 0.917 RESID 58 (K): HA 4.030 4.030 4.012 0.018 RESID 58 (K): C 179.448 179.448 179.097 0.351 RESID 58 (K): CA 59.578 59.578 59.420 0.158 RESID 58 (K): CB 32.369 32.369 32.014 0.355 RESID 58 (K): H 7.989 7.989 8.055 -0.066 RESID 59 (E): HA 4.144 4.144 3.975 0.169 RESID 59 (E): C 178.877 178.877 178.929 -0.052 RESID 59 (E): CA 59.419 59.419 59.393 0.026 RESID 59 (E): CB 29.233 29.233 29.485 -0.253 RESID 59 (E): H 7.891 7.891 8.139 -0.248 RESID 60 (A): N 122.069 122.069 121.802 0.267 RESID 60 (A): HA 3.936 3.936 3.971 -0.035 RESID 60 (A): C 178.379 178.379 179.586 -1.207 RESID 60 (A): CA 54.894 54.894 55.138 -0.244 RESID 60 (A): CB 17.528 17.528 18.107 -0.579 RESID 60 (A): H 8.480 8.480 8.199 0.281 RESID 61 (A): N 121.446 121.446 121.193 0.253 RESID 61 (A): HA 4.145 4.145 3.950 0.195 RESID 61 (A): C 178.579 178.579 179.340 -0.761 RESID 61 (A): CA 55.440 55.440 54.960 0.480 RESID 61 (A): CB 18.166 18.166 18.428 -0.262 RESID 61 (A): H 7.702 7.702 8.029 -0.327 RESID 62 (A): N 119.705 119.705 121.771 -2.066 RESID 62 (A): HA 4.032 4.032 3.985 0.047 RESID 62 (A): C 180.829 180.829 179.665 1.164 RESID 62 (A): CA 54.795 54.795 54.915 -0.120 RESID 62 (A): CB 17.672 17.672 18.480 -0.808 RESID 62 (A): H 7.818 7.818 7.805 0.013 RESID 63 (I): N 121.021 121.021 119.696 1.325 RESID 63 (I): HA 3.851 3.851 3.654 0.197 RESID 63 (I): C 178.076 178.076 178.088 -0.012 RESID 63 (I): CA 64.688 64.688 65.785 -1.097 RESID 63 (I): CB 37.955 37.955 37.565 0.390 RESID 63 (I): H 7.876 7.876 8.130 -0.254 RESID 64 (R): N 121.460 121.460 120.271 1.189 RESID 64 (R): HA 3.891 3.891 3.810 0.081 RESID 64 (R): C 178.617 178.617 178.243 0.374 RESID 64 (R): CA 60.327 60.327 60.308 0.019 RESID 64 (R): CB 29.322 29.322 30.025 -0.703 RESID 64 (R): H 8.023 8.023 8.150 -0.127 RESID 65 (D): N 119.343 119.343 119.297 0.046 RESID 65 (D): HA 4.385 4.385 4.298 0.087 RESID 65 (D): C 178.827 178.827 178.711 0.116 RESID 65 (D): CA 57.313 57.313 57.608 -0.295 RESID 65 (D): CB 40.363 40.363 40.369 -0.006 RESID 65 (D): H 8.046 8.046 8.135 -0.089 RESID 66 (E): N 121.291 121.291 119.772 1.519 RESID 66 (E): HA 4.038 4.038 3.645 0.393 RESID 66 (E): C 178.410 178.410 178.584 -0.174 RESID 66 (E): CA 58.893 58.893 59.135 -0.242 RESID 66 (E): CB 29.476 29.476 29.356 0.120 RESID 66 (E): H 7.931 7.931 7.961 -0.030 RESID 67 (C): N 117.825 117.825 117.862 -0.037 RESID 67 (C): HA 4.199 4.199 4.066 0.133 RESID 67 (C): C 176.095 176.095 177.028 -0.933 RESID 67 (C): CA 61.485 61.485 64.117 -2.632 RESID 67 (C): CB 27.011 27.011 27.519 -0.508 RESID 67 (C): H 8.009 8.009 8.103 -0.094 RESID 68 (Q): N 118.847 118.847 118.015 0.832 RESID 68 (Q): HA 4.117 4.117 4.126 -0.009 RESID 68 (Q): C 177.110 177.110 177.480 -0.370 RESID 68 (Q): CA 57.454 57.454 58.547 -1.093 RESID 68 (Q): CB 28.348 28.348 28.417 -0.069 RESID 68 (Q): H 7.906 7.906 7.948 -0.042 RESID 69 (A): N 122.260 122.260 119.059 3.201 RESID 69 (A): HA 4.103 4.103 4.179 -0.076 RESID 69 (A): C 178.367 178.367 178.103 0.264 RESID 69 (A): CA 53.682 53.682 53.437 0.245 RESID 69 (A): CB 18.196 18.196 18.425 -0.229 RESID 69 (A): H 7.648 7.648 7.514 0.134 RESID 70 (Y): N 117.039 117.039 117.582 -0.543 RESID 70 (Y): HA 4.410 4.410 4.525 -0.115 RESID 70 (Y): C 176.061 176.061 177.024 -0.963 RESID 70 (Y): CA 58.456 58.456 58.638 -0.182 RESID 70 (Y): CB 38.211 38.211 39.794 -1.583 RESID 70 (Y): H 7.541 7.541 7.252 0.289 RESID 71 (R): N 120.503 120.503 118.214 2.289 RESID 71 (R): HA 4.244 4.244 4.577 -0.333 RESID 71 (R): C 175.759 175.759 175.580 0.179 RESID 71 (R): CA 56.020 56.020 56.234 -0.214 RESID 71 (R): CB 30.629 30.629 30.896 -0.267 RESID 71 (R): H 7.541 7.541 7.806 -0.265 RESID 72 (H): N 120.119 120.119 115.602 4.517 RESID 72 (H): HA 4.664 4.664 4.595 0.069 RESID 72 (H): C 173.738 173.738 173.163 0.575 RESID 72 (H): CA 55.393 55.393 56.220 -0.827 RESID 72 (H): CB 29.761 29.761 29.983 -0.222 RESID 72 (H): H 8.126 8.126 8.161 -0.035 N HA C CA CB H RESID 4 (W): -2.728 0.237 0.720 -2.906 0.006 0.413 RESID 5 (A): 0.321 -0.167 0.565 -0.312 0.107 -0.427 RESID 6 (E): -0.280 0.006 0.316 -0.076 -0.421 -0.608 RESID 7 (F): 1.111 0.039 0.056 -0.428 0.399 -0.273 RESID 8 (K): -0.139 -0.002 0.388 0.069 -0.223 -0.212 RESID 9 (Q): 0.904 0.061 0.343 -0.811 -0.634 -0.350 RESID 10 (R): 2.114 0.155 0.138 -0.460 0.684 0.082 RESID 11 (L): 1.232 -0.121 -0.677 -0.504 -1.067 -0.034 RESID 12 (A): -0.391 0.091 0.979 0.083 -0.653 -0.370 RESID 13 (A): 0.100 0.135 1.172 -0.113 -0.479 -0.340 RESID 14 (I): 3.484 0.736 -0.311 0.716 0.953 -0.087 RESID 15 (K): 1.407 -0.138 -0.105 0.292 -0.295 0.312 RESID 16 (T): -1.911 -0.064 -0.125 -0.824 0.288 -0.280 RESID 17 (R): 1.116 -0.140 -0.515 -0.472 -0.001 -0.550 RESID 18 (C): 1.511 -0.859 -0.142 -0.069 -1.081 0.075 RESID 19 (Q): -1.362 -0.254 -1.930 -1.179 -1.089 -0.365 RESID 20 (A): 0.635 0.178 -0.372 -1.260 -0.057 -0.583 RESID 21 (L): 4.393 0.122 1.018 0.861 3.180 -0.662 RESID 22 (G): 5.784 ----- 0.401 0.788 ----- 0.525 RESID 23 (G): -2.337 ----- 0.607 0.736 ----- -0.364 RESID 24 (S): 2.702 -0.071 1.483 0.909 -1.935 0.564 RESID 25 (E): 4.323 -0.259 1.453 1.166 -0.138 0.242 RESID 26 (A): -0.823 -0.099 1.604 1.357 -0.161 0.561 RESID 27 (E): -0.520 0.141 0.696 -0.213 1.096 -0.925 RESID 28 (C): 1.711 0.183 -0.463 0.993 0.836 0.565 RESID 29 (A): 0.262 0.221 0.675 -0.410 -0.206 0.533 RESID 30 (A): 0.150 0.138 0.662 0.098 -0.470 -0.014 RESID 31 (F): 2.646 0.230 -0.289 0.831 0.754 -0.059 RESID 32 (E): -0.122 -0.081 -0.059 -0.097 -0.649 0.140 RESID 33 (K): -1.259 0.085 0.437 -0.467 -0.126 -0.443 RESID 34 (E): 2.105 0.128 0.837 0.216 0.133 -0.289 RESID 35 (I): 1.899 0.148 -0.904 0.166 1.069 0.173 RESID 36 (A): 1.205 0.394 1.353 -0.234 -0.305 0.101 RESID 37 (A): 1.276 0.041 0.364 0.318 -0.763 -0.136 RESID 38 (F): 2.108 0.016 -0.573 0.557 -0.020 -0.494 RESID 39 (E): 0.496 -0.298 0.672 0.787 0.729 0.170 RESID 40 (S): -0.138 -0.054 0.495 0.276 -0.253 0.003 RESID 41 (E): 2.021 0.015 0.574 1.050 -0.228 -0.129 RESID 42 (L): 0.546 -0.300 0.391 -0.484 -0.643 -0.215 RESID 43 (Q): 1.463 -0.146 -0.048 0.390 -0.115 -0.281 RESID 44 (A): -1.041 0.016 -0.929 -0.577 0.154 -0.194 RESID 45 (Y): 0.652 0.153 -0.158 -0.048 0.288 0.160 RESID 46 (K): 4.919 0.178 1.668 -0.183 0.915 -0.293 RESID 47 (G): -2.675 ----- 0.276 0.850 ----- -0.832 RESID 48 (K): -0.149 -0.102 0.731 -0.062 1.982 -0.283 RESID 49 (G): 2.352 ----- -0.069 0.554 ----- 0.176 RESID 50 (N): 4.138 0.495 3.584 -1.704 2.562 0.295 RESID 51 (P): ----- -0.062 0.280 0.139 -0.201 ----- RESID 52 (E): -0.048 -0.185 0.609 -0.438 0.478 -0.559 RESID 53 (V): 0.912 -0.362 -0.329 0.564 0.674 -0.807 RESID 54 (E): -0.393 0.043 0.360 -1.123 -0.109 -0.076 RESID 55 (A): -0.637 0.004 1.054 0.273 -0.361 -0.114 RESID 56 (L): 1.865 0.318 -0.709 -0.381 0.889 0.134 RESID 57 (R): 1.019 -0.073 0.906 0.013 -0.919 -0.145 RESID 58 (K): 0.917 0.018 0.351 0.158 0.355 -0.066 RESID 59 (E): ----- 0.169 -0.052 0.026 -0.253 -0.248 RESID 60 (A): 0.267 -0.035 -1.207 -0.244 -0.579 0.281 RESID 61 (A): 0.253 0.195 -0.761 0.480 -0.262 -0.327 RESID 62 (A): -2.066 0.047 1.164 -0.120 -0.808 0.013 RESID 63 (I): 1.325 0.197 -0.012 -1.097 0.390 -0.254 RESID 64 (R): 1.189 0.081 0.374 0.019 -0.703 -0.127 RESID 65 (D): 0.046 0.087 0.116 -0.295 -0.006 -0.089 RESID 66 (E): 1.519 0.393 -0.174 -0.242 0.120 -0.030 RESID 67 (C): -0.037 0.133 -0.933 -2.632 -0.508 -0.094 RESID 68 (Q): 0.832 -0.009 -0.370 -1.093 -0.069 -0.042 RESID 69 (A): 3.201 -0.076 0.264 0.245 -0.229 0.134 RESID 70 (Y): -0.543 -0.115 -0.963 -0.182 -1.583 0.289 RESID 71 (R): 2.289 -0.333 0.179 -0.214 -0.267 -0.265 RESID 72 (H): 4.517 0.069 0.575 -0.827 -0.222 -0.035 DATA CS_STAT_INFO N RMS: 1.998 ppm Count: 67 Average Difference: -0.920 +/- 1.787 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 74 Average Difference: -0.026 +/- 0.243 ppm DATA CS_STAT_INFO C RMS: 0.854 ppm Count: 70 Average Difference: -0.268 +/- 0.817 ppm DATA CS_STAT_INFO CA RMS: 0.839 ppm Count: 70 Average Difference: 0.136 +/- 0.834 ppm DATA CS_STAT_INFO CB RMS: 0.854 ppm Count: 66 Average Difference: 0.026 +/- 0.860 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 68 Average Difference: 0.109 +/- 0.340 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.770 -0.408 RESID 3 (S): C 176.187 176.187 174.712 1.475 RESID 3 (S): CA 55.064 55.064 58.393 -3.329 RESID 3 (S): CB 61.154 61.154 63.123 -1.970 RESID 4 (W): N 122.487 122.487 124.547 -2.060 RESID 4 (W): HA 4.532 4.532 4.417 0.115 RESID 4 (W): C 177.481 177.481 175.973 1.508 RESID 4 (W): CA 59.541 59.541 60.726 -1.185 RESID 4 (W): CB 29.557 29.557 29.931 -0.374 RESID 4 (W): H 8.287 8.287 7.956 0.331 RESID 5 (A): N 121.306 121.306 121.172 0.134 RESID 5 (A): HA 3.882 3.882 3.967 -0.085 RESID 5 (A): C 180.462 180.462 179.527 0.935 RESID 5 (A): CA 55.398 55.398 55.874 -0.476 RESID 5 (A): CB 18.029 18.029 17.766 0.263 RESID 5 (A): H 8.287 8.287 8.510 -0.223 RESID 6 (E): N 118.841 118.841 119.103 -0.262 RESID 6 (E): HA 4.062 4.062 4.052 0.010 RESID 6 (E): C 179.425 179.425 178.930 0.495 RESID 6 (E): CA 59.242 59.242 59.976 -0.734 RESID 6 (E): CB 29.217 29.217 29.495 -0.279 RESID 6 (E): H 7.805 7.805 8.488 -0.683 RESID 7 (F): N 120.314 120.314 119.161 1.153 RESID 7 (F): HA 4.365 4.365 4.288 0.077 RESID 7 (F): C 178.168 178.168 177.956 0.212 RESID 7 (F): CA 61.400 61.400 61.655 -0.255 RESID 7 (F): CB 39.174 39.174 38.632 0.542 RESID 7 (F): H 7.950 7.950 7.709 0.241 RESID 8 (K): N 119.370 119.370 119.423 -0.053 RESID 8 (K): HA 3.807 3.807 3.838 -0.031 RESID 8 (K): C 179.501 179.501 179.306 0.195 RESID 8 (K): CA 60.102 60.102 58.947 1.155 RESID 8 (K): CB 31.793 31.793 31.609 0.184 RESID 8 (K): H 8.214 8.214 8.274 -0.060 RESID 9 (Q): N 120.219 120.219 119.250 0.969 RESID 9 (Q): HA 4.075 4.075 3.977 0.098 RESID 9 (Q): C 178.818 178.818 178.574 0.244 RESID 9 (Q): CA 58.598 58.598 59.444 -0.847 RESID 9 (Q): CB 28.100 28.100 28.755 -0.654 RESID 9 (Q): H 7.859 7.859 8.196 -0.337 RESID 10 (R): N 122.005 122.005 119.785 2.220 RESID 10 (R): HA 4.053 4.053 3.949 0.104 RESID 10 (R): C 179.057 179.057 178.910 0.147 RESID 10 (R): CA 59.075 59.075 59.063 0.012 RESID 10 (R): CB 30.535 30.535 29.559 0.976 RESID 10 (R): H 8.135 8.135 8.044 0.091 RESID 11 (L): N 120.796 120.796 119.784 1.012 RESID 11 (L): HA 3.641 3.641 3.857 -0.216 RESID 11 (L): C 177.921 177.921 178.428 -0.507 RESID 11 (L): CA 57.226 57.226 57.854 -0.628 RESID 11 (L): CB 40.604 40.604 41.444 -0.840 RESID 11 (L): H 8.066 8.066 8.108 -0.042 RESID 12 (A): N 121.596 121.596 121.581 0.015 RESID 12 (A): HA 4.013 4.013 3.876 0.137 RESID 12 (A): C 180.299 180.299 179.462 0.837 RESID 12 (A): CA 55.055 55.055 55.278 -0.223 RESID 12 (A): CB 17.431 17.431 17.887 -0.457 RESID 12 (A): H 7.670 7.670 8.106 -0.436 RESID 13 (A): N 121.486 121.486 121.371 0.115 RESID 13 (A): HA 4.162 4.162 3.972 0.190 RESID 13 (A): C 180.732 180.732 179.425 1.307 RESID 13 (A): CA 54.881 54.881 54.823 0.058 RESID 13 (A): CB 17.816 17.816 18.455 -0.639 RESID 13 (A): H 7.601 7.601 7.825 -0.224 RESID 14 (I): N 121.912 121.912 118.547 3.365 RESID 14 (I): HA 3.674 3.674 2.806 0.868 RESID 14 (I): C 177.883 177.883 177.806 0.077 RESID 14 (I): CA 65.821 65.821 65.131 0.690 RESID 14 (I): CB 38.078 38.078 37.379 0.699 RESID 14 (I): H 7.843 7.843 8.071 -0.228 RESID 15 (K): N 121.705 121.705 120.338 1.367 RESID 15 (K): HA 3.837 3.837 3.865 -0.028 RESID 15 (K): C 178.896 178.896 178.917 -0.021 RESID 15 (K): CA 60.438 60.438 59.975 0.463 RESID 15 (K): CB 32.117 32.117 32.401 -0.284 RESID 15 (K): H 8.439 8.439 8.091 0.348 RESID 16 (T): N 115.218 115.218 116.690 -1.472 RESID 16 (T): HA 3.919 3.919 3.858 0.061 RESID 16 (T): C 176.872 176.872 176.846 0.026 RESID 16 (T): CA 66.297 66.297 67.199 -0.902 RESID 16 (T): CB 69.045 69.045 68.584 0.461 RESID 16 (T): H 7.936 7.936 8.052 -0.116 RESID 17 (R): N 122.508 122.508 121.039 1.469 RESID 17 (R): HA 4.019 4.019 4.054 -0.035 RESID 17 (R): C 178.281 178.281 178.637 -0.356 RESID 17 (R): CA 58.970 58.970 59.558 -0.588 RESID 17 (R): CB 30.138 30.138 30.142 -0.004 RESID 17 (R): H 7.781 7.781 7.965 -0.184 RESID 18 (C): N 119.296 119.296 117.575 1.721 RESID 18 (C): HA 3.474 3.474 4.204 -0.730 RESID 18 (C): C 176.151 176.151 176.216 -0.065 RESID 18 (C): CA 61.355 61.355 61.580 -0.225 RESID 18 (C): CB 26.572 26.572 26.703 -0.131 RESID 18 (C): H 8.158 8.158 7.613 0.545 RESID 19 (Q): N 116.825 116.825 118.140 -1.315 RESID 19 (Q): HA 4.040 4.040 4.212 -0.172 RESID 19 (Q): C 176.178 176.178 177.499 -1.321 RESID 19 (Q): CA 57.379 57.379 58.349 -0.970 RESID 19 (Q): CB 28.284 28.284 29.192 -0.908 RESID 19 (Q): H 7.523 7.523 7.825 -0.302 RESID 20 (A): N 121.265 121.265 119.864 1.401 RESID 20 (A): HA 4.361 4.361 4.216 0.145 RESID 20 (A): C 177.491 177.491 178.106 -0.615 RESID 20 (A): CA 51.870 51.870 52.853 -0.983 RESID 20 (A): CB 19.191 19.191 19.581 -0.390 RESID 20 (A): H 7.322 7.322 7.755 -0.433 RESID 21 (L): N 120.570 120.570 116.103 4.467 RESID 21 (L): HA 4.030 4.030 4.017 0.013 RESID 21 (L): C 177.889 177.889 176.804 1.085 RESID 21 (L): CA 55.960 55.960 55.399 0.561 RESID 21 (L): CB 42.488 42.488 39.332 3.156 RESID 21 (L): H 7.200 7.200 8.078 -0.878 RESID 22 (G): N 109.881 109.881 104.077 5.804 RESID 22 (G): C 174.896 174.896 175.571 -0.675 RESID 22 (G): CA 45.562 45.562 44.876 0.686 RESID 22 (G): H 8.454 8.454 8.030 0.424 RESID 23 (G): N 107.014 107.014 109.745 -2.731 RESID 23 (G): C 174.347 174.347 174.322 0.025 RESID 23 (G): CA 45.514 45.514 46.442 -0.928 RESID 23 (G): H 7.759 7.759 8.417 -0.658 RESID 24 (S): N 116.572 116.572 113.853 2.719 RESID 24 (S): HA 4.519 4.519 4.485 0.034 RESID 24 (S): C 175.184 175.184 173.603 1.581 RESID 24 (S): CA 57.853 57.853 58.056 -0.203 RESID 24 (S): CB 64.487 64.487 64.016 0.471 RESID 24 (S): H 8.096 8.096 7.700 0.396 RESID 25 (E): N 126.083 126.083 127.137 -1.054 RESID 25 (E): HA 3.853 3.853 4.051 -0.198 RESID 25 (E): C 178.773 178.773 177.013 1.760 RESID 25 (E): CA 59.974 59.974 58.947 1.026 RESID 25 (E): CB 29.182 29.182 29.420 -0.238 RESID 25 (E): H 9.042 9.042 8.859 0.183 RESID 26 (A): N 121.614 121.614 121.370 0.244 RESID 26 (A): HA 4.147 4.147 4.269 -0.122 RESID 26 (A): C 180.987 180.987 179.463 1.524 RESID 26 (A): CA 54.991 54.991 53.616 1.375 RESID 26 (A): CB 18.099 18.099 18.477 -0.378 RESID 26 (A): H 8.514 8.514 7.984 0.530 RESID 27 (E): N 119.564 119.564 120.171 -0.607 RESID 27 (E): HA 4.111 4.111 3.653 0.458 RESID 27 (E): C 179.198 179.198 178.116 1.082 RESID 27 (E): CA 58.826 58.826 58.949 -0.123 RESID 27 (E): CB 29.958 29.958 28.913 1.045 RESID 27 (E): H 7.757 7.757 7.671 0.086 RESID 28 (C): N 120.060 120.060 117.097 2.963 RESID 28 (C): HA 4.131 4.131 4.326 -0.195 RESID 28 (C): C 176.521 176.521 176.865 -0.344 RESID 28 (C): CA 63.711 63.711 62.599 1.112 RESID 28 (C): CB 26.601 26.601 25.808 0.793 RESID 28 (C): H 8.145 8.145 7.562 0.583 RESID 29 (A): N 122.930 122.930 122.082 0.848 RESID 29 (A): HA 4.210 4.210 3.942 0.268 RESID 29 (A): C 179.659 179.659 178.988 0.671 RESID 29 (A): CA 54.894 54.894 55.233 -0.339 RESID 29 (A): CB 17.701 17.701 17.882 -0.181 RESID 29 (A): H 8.342 8.342 7.834 0.508 RESID 30 (A): N 121.235 121.235 121.069 0.166 RESID 30 (A): HA 4.225 4.225 3.854 0.371 RESID 30 (A): C 180.452 180.452 179.349 1.103 RESID 30 (A): CA 54.960 54.960 54.611 0.349 RESID 30 (A): CB 17.749 17.749 18.101 -0.351 RESID 30 (A): H 7.676 7.676 7.452 0.224 RESID 31 (F): N 121.297 121.297 117.460 3.837 RESID 31 (F): HA 4.341 4.341 4.070 0.271 RESID 31 (F): C 177.355 177.355 178.079 -0.724 RESID 31 (F): CA 61.019 61.019 59.885 1.134 RESID 31 (F): CB 39.314 39.314 37.914 1.399 RESID 31 (F): H 8.086 8.086 7.766 0.320 RESID 32 (E): N 119.861 119.861 120.226 -0.365 RESID 32 (E): HA 3.784 3.784 3.823 -0.039 RESID 32 (E): C 178.906 178.906 179.069 -0.163 RESID 32 (E): CA 59.944 59.944 60.193 -0.249 RESID 32 (E): CB 28.943 28.943 29.376 -0.433 RESID 32 (E): H 8.417 8.417 8.256 0.161 RESID 33 (K): N 118.133 118.133 119.469 -1.336 RESID 33 (K): HA 4.044 4.044 4.009 0.035 RESID 33 (K): C 179.471 179.471 179.108 0.363 RESID 33 (K): CA 59.397 59.397 59.667 -0.271 RESID 33 (K): CB 32.231 32.231 32.378 -0.147 RESID 33 (K): H 7.491 7.491 7.924 -0.433 RESID 34 (E): N 121.763 121.763 119.724 2.039 RESID 34 (E): HA 4.117 4.117 3.961 0.156 RESID 34 (E): C 179.955 179.955 179.241 0.714 RESID 34 (E): CA 59.516 59.516 59.404 0.112 RESID 34 (E): CB 29.463 29.463 29.345 0.118 RESID 34 (E): H 7.699 7.699 8.187 -0.488 RESID 35 (I): N 121.167 121.167 119.366 1.801 RESID 35 (I): HA 3.783 3.783 3.713 0.070 RESID 35 (I): C 177.219 177.219 178.083 -0.864 RESID 35 (I): CA 63.961 63.961 63.827 0.134 RESID 35 (I): CB 37.656 37.656 36.628 1.028 RESID 35 (I): H 8.120 8.120 8.478 -0.358 RESID 36 (A): N 124.132 124.132 122.592 1.540 RESID 36 (A): HA 4.346 4.346 3.962 0.384 RESID 36 (A): C 180.915 180.915 179.675 1.240 RESID 36 (A): CA 55.004 55.004 55.463 -0.459 RESID 36 (A): CB 17.760 17.760 18.014 -0.254 RESID 36 (A): H 8.161 8.161 7.987 0.174 RESID 37 (A): N 121.980 121.980 120.488 1.492 RESID 37 (A): HA 4.190 4.190 4.091 0.099 RESID 37 (A): C 180.126 180.126 179.558 0.568 RESID 37 (A): CA 55.040 55.040 54.692 0.348 RESID 37 (A): CB 17.600 17.600 18.575 -0.975 RESID 37 (A): H 7.887 7.887 8.072 -0.185 RESID 38 (F): N 121.517 121.517 119.535 1.982 RESID 38 (F): HA 4.193 4.193 4.240 -0.047 RESID 38 (F): C 177.044 177.044 177.892 -0.848 RESID 38 (F): CA 61.485 61.485 61.068 0.417 RESID 38 (F): CB 39.077 39.077 39.013 0.064 RESID 38 (F): H 7.751 7.751 8.368 -0.617 RESID 39 (E): N 118.815 118.815 118.525 0.290 RESID 39 (E): HA 3.638 3.638 4.028 -0.390 RESID 39 (E): C 179.591 179.591 178.881 0.710 RESID 39 (E): CA 60.421 60.421 59.555 0.866 RESID 39 (E): CB 29.862 29.862 28.727 1.135 RESID 39 (E): H 8.746 8.746 8.857 -0.111 RESID 40 (S): N 115.384 115.384 115.145 0.239 RESID 40 (S): HA 4.176 4.176 4.224 -0.048 RESID 40 (S): C 177.354 177.354 176.737 0.617 RESID 40 (S): CA 61.771 61.771 61.184 0.587 RESID 40 (S): CB 62.786 62.786 63.069 -0.283 RESID 40 (S): H 8.171 8.171 8.051 0.120 RESID 41 (E): N 123.650 123.650 120.385 3.265 RESID 41 (E): HA 4.073 4.073 4.091 -0.018 RESID 41 (E): C 179.360 179.360 178.384 0.976 RESID 41 (E): CA 59.510 59.510 58.490 1.020 RESID 41 (E): CB 29.521 29.521 30.068 -0.547 RESID 41 (E): H 7.819 7.819 7.974 -0.155 RESID 42 (L): N 119.352 119.352 118.587 0.765 RESID 42 (L): HA 3.767 3.767 4.126 -0.359 RESID 42 (L): C 179.152 179.152 178.519 0.633 RESID 42 (L): CA 56.964 56.964 57.238 -0.274 RESID 42 (L): CB 41.492 41.492 42.372 -0.880 RESID 42 (L): H 7.816 7.816 8.037 -0.221 RESID 43 (Q): N 118.423 118.423 118.917 -0.494 RESID 43 (Q): HA 3.958 3.958 4.140 -0.182 RESID 43 (Q): C 177.081 177.081 177.162 -0.081 RESID 43 (Q): CA 58.165 58.165 58.217 -0.051 RESID 43 (Q): CB 28.207 28.207 28.038 0.169 RESID 43 (Q): H 7.785 7.785 8.229 -0.444 RESID 44 (A): N 120.300 120.300 121.120 -0.820 RESID 44 (A): HA 4.161 4.161 4.150 0.011 RESID 44 (A): C 177.823 177.823 178.047 -0.224 RESID 44 (A): CA 53.156 53.156 53.101 0.055 RESID 44 (A): CB 18.425 18.425 18.360 0.065 RESID 44 (A): H 7.380 7.380 7.797 -0.417 RESID 45 (Y): N 118.887 118.887 118.346 0.541 RESID 45 (Y): HA 4.373 4.373 4.272 0.101 RESID 45 (Y): C 176.018 176.018 176.479 -0.461 RESID 45 (Y): CA 58.749 58.749 58.639 0.111 RESID 45 (Y): CB 38.797 38.797 38.721 0.076 RESID 45 (Y): H 7.438 7.438 7.134 0.304 RESID 46 (K): N 124.177 124.177 119.560 4.617 RESID 46 (K): HA 4.186 4.186 4.017 0.169 RESID 46 (K): C 176.900 176.900 175.897 1.003 RESID 46 (K): CA 56.718 56.718 56.759 -0.041 RESID 46 (K): CB 32.774 32.774 31.177 1.597 RESID 46 (K): H 7.884 7.884 8.183 -0.299 RESID 47 (G): N 109.590 109.590 108.170 1.420 RESID 47 (G): C 174.029 174.029 175.872 -1.843 RESID 47 (G): CA 45.597 45.597 44.479 1.118 RESID 47 (G): H 7.662 7.662 8.590 -0.928 RESID 48 (K): N 120.521 120.521 123.559 -3.038 RESID 48 (K): HA 3.921 3.921 4.041 -0.120 RESID 48 (K): C 177.262 177.262 177.520 -0.258 RESID 48 (K): CA 56.345 56.345 58.070 -1.725 RESID 48 (K): CB 32.878 32.878 32.725 0.153 RESID 48 (K): H 8.049 8.049 8.837 -0.788 RESID 49 (G): N 110.678 110.678 103.656 7.022 RESID 49 (G): C 173.842 173.842 173.559 0.283 RESID 49 (G): CA 45.585 45.585 44.725 0.860 RESID 49 (G): H 8.604 8.604 8.016 0.588 RESID 50 (N): N 120.298 120.298 120.123 0.175 RESID 50 (N): HA 4.956 4.956 5.322 -0.366 RESID 50 (N): C 177.904 177.904 174.366 3.538 RESID 50 (N): CA 51.649 51.649 50.379 1.270 RESID 50 (N): CB 38.943 38.943 38.572 0.371 RESID 50 (N): H 8.045 8.045 7.696 0.349 RESID 51 (P): HA 4.272 4.272 4.295 -0.023 RESID 51 (P): C 178.931 178.931 178.003 0.928 RESID 51 (P): CA 65.109 65.109 64.275 0.834 RESID 51 (P): CB 31.834 31.834 31.881 -0.047 RESID 52 (E): N 119.291 119.291 119.362 -0.071 RESID 52 (E): HA 4.059 4.059 3.956 0.103 RESID 52 (E): C 178.805 178.805 178.273 0.532 RESID 52 (E): CA 59.173 59.173 59.080 0.094 RESID 52 (E): CB 28.685 28.685 27.471 1.214 RESID 52 (E): H 8.344 8.344 8.566 -0.222 RESID 53 (V): N 120.013 120.013 121.015 -1.002 RESID 53 (V): HA 3.502 3.502 3.835 -0.333 RESID 53 (V): C 177.587 177.587 177.858 -0.271 RESID 53 (V): CA 65.946 65.946 65.741 0.205 RESID 53 (V): CB 31.475 31.475 31.352 0.123 RESID 53 (V): H 7.304 7.304 7.557 -0.253 RESID 54 (E): N 119.848 119.848 119.728 0.120 RESID 54 (E): HA 4.048 4.048 4.064 -0.016 RESID 54 (E): C 178.910 178.910 178.585 0.325 RESID 54 (E): CA 58.857 58.857 59.610 -0.753 RESID 54 (E): CB 28.699 28.699 29.071 -0.372 RESID 54 (E): H 7.820 7.820 8.553 -0.734 RESID 55 (A): N 121.463 121.463 123.258 -1.795 RESID 55 (A): HA 4.145 4.145 4.212 -0.067 RESID 55 (A): C 180.920 180.920 179.814 1.106 RESID 55 (A): CA 55.259 55.259 54.992 0.267 RESID 55 (A): CB 17.800 17.800 18.492 -0.693 RESID 55 (A): H 7.701 7.701 8.197 -0.496 RESID 56 (L): N 120.343 120.343 120.266 0.077 RESID 56 (L): HA 4.145 4.145 4.005 0.140 RESID 56 (L): C 178.721 178.721 179.045 -0.324 RESID 56 (L): CA 57.899 57.899 58.128 -0.229 RESID 56 (L): CB 42.198 42.198 41.372 0.826 RESID 56 (L): H 7.656 7.656 7.882 -0.226 RESID 57 (R): N 119.950 119.950 119.073 0.877 RESID 57 (R): HA 3.821 3.821 3.982 -0.161 RESID 57 (R): C 179.667 179.667 178.467 1.200 RESID 57 (R): CA 60.187 60.187 59.405 0.782 RESID 57 (R): CB 29.185 29.185 29.965 -0.780 RESID 57 (R): H 8.350 8.350 8.497 -0.147 RESID 58 (K): N 120.501 120.501 119.856 0.645 RESID 58 (K): HA 4.030 4.030 3.965 0.065 RESID 58 (K): C 179.448 179.448 179.000 0.448 RESID 58 (K): CA 59.578 59.578 60.044 -0.466 RESID 58 (K): CB 32.369 32.369 32.259 0.110 RESID 58 (K): H 7.989 7.989 7.977 0.012 RESID 59 (E): HA 4.144 4.144 3.899 0.245 RESID 59 (E): C 178.877 178.877 178.928 -0.051 RESID 59 (E): CA 59.419 59.419 59.682 -0.263 RESID 59 (E): CB 29.233 29.233 29.534 -0.301 RESID 59 (E): H 7.891 7.891 8.127 -0.236 RESID 60 (A): N 122.069 122.069 121.756 0.313 RESID 60 (A): HA 3.936 3.936 3.984 -0.048 RESID 60 (A): C 178.379 178.379 179.597 -1.218 RESID 60 (A): CA 54.894 54.894 55.185 -0.291 RESID 60 (A): CB 17.528 17.528 18.159 -0.631 RESID 60 (A): H 8.480 8.480 8.049 0.431 RESID 61 (A): N 121.446 121.446 120.491 0.955 RESID 61 (A): HA 4.145 4.145 3.943 0.202 RESID 61 (A): C 178.579 178.579 179.481 -0.902 RESID 61 (A): CA 55.440 55.440 54.986 0.454 RESID 61 (A): CB 18.166 18.166 18.245 -0.079 RESID 61 (A): H 7.702 7.702 8.109 -0.407 RESID 62 (A): N 119.705 119.705 121.867 -2.162 RESID 62 (A): HA 4.032 4.032 4.000 0.032 RESID 62 (A): C 180.829 180.829 179.676 1.153 RESID 62 (A): CA 54.795 54.795 54.871 -0.076 RESID 62 (A): CB 17.672 17.672 18.433 -0.761 RESID 62 (A): H 7.818 7.818 7.774 0.044 RESID 63 (I): N 121.021 121.021 119.527 1.494 RESID 63 (I): HA 3.851 3.851 4.051 -0.200 RESID 63 (I): C 178.076 178.076 178.038 0.038 RESID 63 (I): CA 64.688 64.688 64.956 -0.268 RESID 63 (I): CB 37.955 37.955 37.504 0.451 RESID 63 (I): H 7.876 7.876 8.125 -0.249 RESID 64 (R): N 121.460 121.460 120.455 1.005 RESID 64 (R): HA 3.891 3.891 3.899 -0.008 RESID 64 (R): C 178.617 178.617 177.959 0.658 RESID 64 (R): CA 60.327 60.327 59.130 1.198 RESID 64 (R): CB 29.322 29.322 29.421 -0.099 RESID 64 (R): H 8.023 8.023 8.147 -0.124 RESID 65 (D): N 119.343 119.343 119.117 0.226 RESID 65 (D): HA 4.385 4.385 4.336 0.049 RESID 65 (D): C 178.827 178.827 178.691 0.136 RESID 65 (D): CA 57.313 57.313 57.248 0.065 RESID 65 (D): CB 40.363 40.363 40.247 0.116 RESID 65 (D): H 8.046 8.046 8.175 -0.129 RESID 66 (E): N 121.291 121.291 120.252 1.039 RESID 66 (E): HA 4.038 4.038 3.595 0.443 RESID 66 (E): C 178.410 178.410 178.536 -0.126 RESID 66 (E): CA 58.893 58.893 58.906 -0.013 RESID 66 (E): CB 29.476 29.476 29.355 0.121 RESID 66 (E): H 7.931 7.931 7.930 0.001 RESID 67 (C): N 117.825 117.825 117.508 0.317 RESID 67 (C): HA 4.199 4.199 4.028 0.171 RESID 67 (C): C 176.095 176.095 176.999 -0.904 RESID 67 (C): CA 61.485 61.485 64.210 -2.725 RESID 67 (C): CB 27.011 27.011 27.572 -0.561 RESID 67 (C): H 8.009 8.009 7.961 0.048 RESID 68 (Q): N 118.847 118.847 118.120 0.727 RESID 68 (Q): HA 4.117 4.117 4.208 -0.091 RESID 68 (Q): C 177.110 177.110 177.388 -0.278 RESID 68 (Q): CA 57.454 57.454 58.233 -0.779 RESID 68 (Q): CB 28.348 28.348 28.778 -0.430 RESID 68 (Q): H 7.906 7.906 7.939 -0.033 RESID 69 (A): N 122.260 122.260 119.204 3.056 RESID 69 (A): HA 4.103 4.103 4.296 -0.193 RESID 69 (A): C 178.367 178.367 177.591 0.776 RESID 69 (A): CA 53.682 53.682 52.773 0.909 RESID 69 (A): CB 18.196 18.196 18.780 -0.584 RESID 69 (A): H 7.648 7.648 7.731 -0.083 RESID 70 (Y): N 117.039 117.039 118.485 -1.446 RESID 70 (Y): HA 4.410 4.410 4.510 -0.100 RESID 70 (Y): C 176.061 176.061 177.630 -1.569 RESID 70 (Y): CA 58.456 58.456 59.427 -0.971 RESID 70 (Y): CB 38.211 38.211 39.491 -1.280 RESID 70 (Y): H 7.541 7.541 7.351 0.190 RESID 71 (R): N 120.503 120.503 117.218 3.285 RESID 71 (R): HA 4.244 4.244 4.518 -0.274 RESID 71 (R): C 175.759 175.759 176.915 -1.156 RESID 71 (R): CA 56.020 56.020 57.018 -0.998 RESID 71 (R): CB 30.629 30.629 31.248 -0.620 RESID 71 (R): H 7.541 7.541 7.850 -0.309 RESID 72 (H): N 120.119 120.119 119.618 0.501 RESID 72 (H): HA 4.664 4.664 4.555 0.109 RESID 72 (H): C 173.738 173.738 173.839 -0.101 RESID 72 (H): CA 55.393 55.393 56.195 -0.802 RESID 72 (H): CB 29.761 29.761 29.591 0.170 RESID 72 (H): H 8.126 8.126 7.936 0.190 N HA C CA CB H RESID 4 (W): -2.060 0.115 1.508 -1.185 -0.374 0.331 RESID 5 (A): 0.134 -0.085 0.935 -0.476 0.263 -0.223 RESID 6 (E): -0.262 0.010 0.495 -0.734 -0.279 -0.683 RESID 7 (F): 1.153 0.077 0.212 -0.255 0.542 0.241 RESID 8 (K): -0.053 -0.031 0.195 1.155 0.184 -0.060 RESID 9 (Q): 0.969 0.098 0.244 -0.847 -0.654 -0.337 RESID 10 (R): 2.220 0.104 0.147 0.012 0.976 0.091 RESID 11 (L): 1.012 -0.216 -0.507 -0.628 -0.840 -0.042 RESID 12 (A): 0.015 0.137 0.837 -0.223 -0.457 -0.436 RESID 13 (A): 0.115 0.190 1.307 0.058 -0.639 -0.224 RESID 14 (I): 3.365 0.868 0.077 0.690 0.699 -0.228 RESID 15 (K): 1.367 -0.028 -0.021 0.463 -0.284 0.348 RESID 16 (T): -1.472 0.061 0.026 -0.902 0.461 -0.116 RESID 17 (R): 1.469 -0.035 -0.356 -0.588 -0.004 -0.184 RESID 18 (C): 1.721 -0.730 -0.065 -0.225 -0.131 0.545 RESID 19 (Q): -1.315 -0.172 -1.321 -0.970 -0.908 -0.302 RESID 20 (A): 1.401 0.145 -0.615 -0.983 -0.390 -0.433 RESID 21 (L): 4.467 0.013 1.085 0.561 3.156 -0.878 RESID 22 (G): 5.804 ----- -0.675 0.686 ----- 0.424 RESID 23 (G): -2.731 ----- 0.025 -0.928 ----- -0.658 RESID 24 (S): 2.719 0.034 1.581 -0.203 0.471 0.396 RESID 25 (E): -1.054 -0.198 1.760 1.026 -0.238 0.183 RESID 26 (A): 0.244 -0.122 1.524 1.375 -0.378 0.530 RESID 27 (E): -0.607 0.458 1.082 -0.123 1.045 0.086 RESID 28 (C): 2.963 -0.195 -0.344 1.112 0.793 0.583 RESID 29 (A): 0.848 0.268 0.671 -0.339 -0.181 0.508 RESID 30 (A): 0.166 0.371 1.103 0.349 -0.351 0.224 RESID 31 (F): 3.837 0.271 -0.724 1.134 1.399 0.320 RESID 32 (E): -0.365 -0.039 -0.163 -0.249 -0.433 0.161 RESID 33 (K): -1.336 0.035 0.363 -0.271 -0.147 -0.433 RESID 34 (E): 2.039 0.156 0.714 0.112 0.118 -0.488 RESID 35 (I): 1.801 0.070 -0.864 0.134 1.028 -0.358 RESID 36 (A): 1.540 0.384 1.240 -0.459 -0.254 0.174 RESID 37 (A): 1.492 0.099 0.568 0.348 -0.975 -0.185 RESID 38 (F): 1.982 -0.047 -0.848 0.417 0.064 -0.617 RESID 39 (E): 0.290 -0.390 0.710 0.866 1.135 -0.111 RESID 40 (S): 0.239 -0.048 0.617 0.587 -0.283 0.120 RESID 41 (E): 3.265 -0.018 0.976 1.020 -0.547 -0.155 RESID 42 (L): 0.765 -0.359 0.633 -0.274 -0.880 -0.221 RESID 43 (Q): -0.494 -0.182 -0.081 -0.051 0.169 -0.444 RESID 44 (A): -0.820 0.011 -0.224 0.055 0.065 -0.417 RESID 45 (Y): 0.541 0.101 -0.461 0.111 0.076 0.304 RESID 46 (K): 4.617 0.169 1.003 -0.041 1.597 -0.299 RESID 47 (G): 1.420 ----- -1.843 1.118 ----- -0.928 RESID 48 (K): -3.038 -0.120 -0.258 -1.725 0.153 -0.788 RESID 49 (G): 7.022 ----- 0.283 0.860 ----- 0.588 RESID 50 (N): 0.175 -0.366 3.538 1.270 0.371 0.349 RESID 51 (P): ----- -0.023 0.928 0.834 -0.047 ----- RESID 52 (E): -0.071 0.103 0.532 0.094 1.214 -0.222 RESID 53 (V): -1.002 -0.333 -0.271 0.205 0.123 -0.253 RESID 54 (E): 0.120 -0.016 0.325 -0.753 -0.372 -0.734 RESID 55 (A): -1.795 -0.067 1.106 0.267 -0.693 -0.496 RESID 56 (L): 0.077 0.140 -0.324 -0.229 0.826 -0.226 RESID 57 (R): 0.877 -0.161 1.200 0.782 -0.780 -0.147 RESID 58 (K): 0.645 0.065 0.448 -0.466 0.110 0.012 RESID 59 (E): ----- 0.245 -0.051 -0.263 -0.301 -0.236 RESID 60 (A): 0.313 -0.048 -1.218 -0.291 -0.631 0.431 RESID 61 (A): 0.955 0.202 -0.902 0.454 -0.079 -0.407 RESID 62 (A): -2.162 0.032 1.153 -0.076 -0.761 0.044 RESID 63 (I): 1.494 -0.200 0.038 -0.268 0.451 -0.249 RESID 64 (R): 1.005 -0.008 0.658 1.198 -0.099 -0.124 RESID 65 (D): 0.226 0.049 0.136 0.065 0.116 -0.129 RESID 66 (E): 1.039 0.443 -0.126 -0.013 0.121 0.001 RESID 67 (C): 0.317 0.171 -0.904 -2.725 -0.561 0.048 RESID 68 (Q): 0.727 -0.091 -0.278 -0.779 -0.430 -0.033 RESID 69 (A): 3.056 -0.193 0.776 0.909 -0.584 -0.083 RESID 70 (Y): -1.446 -0.100 -1.569 -0.971 -1.280 0.190 RESID 71 (R): 3.285 -0.274 -1.156 -0.998 -0.620 -0.309 RESID 72 (H): 0.501 0.109 -0.101 -0.802 0.170 0.190 DATA CS_STAT_INFO N RMS: 2.051 ppm Count: 67 Average Difference: -0.832 +/- 1.889 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 74 Average Difference: -0.005 +/- 0.229 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 70 Average Difference: -0.257 +/- 0.904 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 70 Average Difference: 0.062 +/- 0.867 ppm DATA CS_STAT_INFO CB RMS: 0.762 ppm Count: 66 Average Difference: 0.014 +/- 0.768 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 68 Average Difference: 0.095 +/- 0.369 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.693 -0.331 RESID 3 (S): C 176.187 176.187 175.433 0.754 RESID 3 (S): CA 55.064 55.064 57.252 -2.188 RESID 3 (S): CB 61.154 61.154 62.893 -1.739 RESID 4 (W): N 122.487 122.487 124.975 -2.488 RESID 4 (W): HA 4.532 4.532 4.397 0.135 RESID 4 (W): C 177.481 177.481 176.352 1.129 RESID 4 (W): CA 59.541 59.541 61.632 -2.091 RESID 4 (W): CB 29.557 29.557 29.889 -0.332 RESID 4 (W): H 8.287 8.287 8.013 0.274 RESID 5 (A): N 121.306 121.306 121.225 0.081 RESID 5 (A): HA 3.882 3.882 3.983 -0.101 RESID 5 (A): C 180.462 180.462 179.622 0.840 RESID 5 (A): CA 55.398 55.398 55.781 -0.383 RESID 5 (A): CB 18.029 18.029 17.815 0.214 RESID 5 (A): H 8.287 8.287 8.689 -0.402 RESID 6 (E): N 118.841 118.841 118.949 -0.108 RESID 6 (E): HA 4.062 4.062 3.991 0.071 RESID 6 (E): C 179.425 179.425 179.116 0.309 RESID 6 (E): CA 59.242 59.242 59.196 0.046 RESID 6 (E): CB 29.217 29.217 29.496 -0.279 RESID 6 (E): H 7.805 7.805 8.244 -0.439 RESID 7 (F): N 120.314 120.314 119.180 1.134 RESID 7 (F): HA 4.365 4.365 4.192 0.173 RESID 7 (F): C 178.168 178.168 177.747 0.421 RESID 7 (F): CA 61.400 61.400 61.529 -0.129 RESID 7 (F): CB 39.174 39.174 38.679 0.495 RESID 7 (F): H 7.950 7.950 7.724 0.226 RESID 8 (K): N 119.370 119.370 119.450 -0.080 RESID 8 (K): HA 3.807 3.807 3.771 0.036 RESID 8 (K): C 179.501 179.501 178.827 0.674 RESID 8 (K): CA 60.102 60.102 59.713 0.389 RESID 8 (K): CB 31.793 31.793 32.150 -0.357 RESID 8 (K): H 8.214 8.214 8.219 -0.005 RESID 9 (Q): N 120.219 120.219 118.815 1.404 RESID 9 (Q): HA 4.075 4.075 3.953 0.122 RESID 9 (Q): C 178.818 178.818 178.524 0.294 RESID 9 (Q): CA 58.598 58.598 59.381 -0.783 RESID 9 (Q): CB 28.100 28.100 28.796 -0.696 RESID 9 (Q): H 7.859 7.859 8.251 -0.392 RESID 10 (R): N 122.005 122.005 119.745 2.260 RESID 10 (R): HA 4.053 4.053 3.879 0.174 RESID 10 (R): C 179.057 179.057 178.861 0.196 RESID 10 (R): CA 59.075 59.075 59.490 -0.415 RESID 10 (R): CB 30.535 30.535 29.849 0.686 RESID 10 (R): H 8.135 8.135 8.107 0.028 RESID 11 (L): N 120.796 120.796 119.532 1.264 RESID 11 (L): HA 3.641 3.641 3.670 -0.029 RESID 11 (L): C 177.921 177.921 178.523 -0.602 RESID 11 (L): CA 57.226 57.226 57.825 -0.599 RESID 11 (L): CB 40.604 40.604 41.625 -1.021 RESID 11 (L): H 8.066 8.066 7.979 0.087 RESID 12 (A): N 121.596 121.596 121.538 0.058 RESID 12 (A): HA 4.013 4.013 3.888 0.125 RESID 12 (A): C 180.299 180.299 179.394 0.905 RESID 12 (A): CA 55.055 55.055 55.138 -0.083 RESID 12 (A): CB 17.431 17.431 17.863 -0.432 RESID 12 (A): H 7.670 7.670 8.049 -0.379 RESID 13 (A): N 121.486 121.486 121.333 0.153 RESID 13 (A): HA 4.162 4.162 3.969 0.193 RESID 13 (A): C 180.732 180.732 179.433 1.299 RESID 13 (A): CA 54.881 54.881 54.913 -0.032 RESID 13 (A): CB 17.816 17.816 18.383 -0.567 RESID 13 (A): H 7.601 7.601 7.873 -0.272 RESID 14 (I): N 121.912 121.912 118.593 3.319 RESID 14 (I): HA 3.674 3.674 2.761 0.913 RESID 14 (I): C 177.883 177.883 178.049 -0.166 RESID 14 (I): CA 65.821 65.821 65.308 0.513 RESID 14 (I): CB 38.078 38.078 37.216 0.862 RESID 14 (I): H 7.843 7.843 7.941 -0.098 RESID 15 (K): N 121.705 121.705 120.004 1.701 RESID 15 (K): HA 3.837 3.837 3.951 -0.114 RESID 15 (K): C 178.896 178.896 178.993 -0.097 RESID 15 (K): CA 60.438 60.438 60.377 0.061 RESID 15 (K): CB 32.117 32.117 32.356 -0.239 RESID 15 (K): H 8.439 8.439 8.079 0.360 RESID 16 (T): N 115.218 115.218 116.722 -1.504 RESID 16 (T): HA 3.919 3.919 4.003 -0.084 RESID 16 (T): C 176.872 176.872 177.090 -0.218 RESID 16 (T): CA 66.297 66.297 66.762 -0.465 RESID 16 (T): CB 69.045 69.045 68.523 0.522 RESID 16 (T): H 7.936 7.936 8.226 -0.290 RESID 17 (R): N 122.508 122.508 121.457 1.051 RESID 17 (R): HA 4.019 4.019 4.167 -0.148 RESID 17 (R): C 178.281 178.281 178.819 -0.538 RESID 17 (R): CA 58.970 58.970 59.175 -0.205 RESID 17 (R): CB 30.138 30.138 29.922 0.216 RESID 17 (R): H 7.781 7.781 8.371 -0.590 RESID 18 (C): N 119.296 119.296 117.955 1.341 RESID 18 (C): HA 3.474 3.474 4.253 -0.779 RESID 18 (C): C 176.151 176.151 176.369 -0.218 RESID 18 (C): CA 61.355 61.355 61.646 -0.291 RESID 18 (C): CB 26.572 26.572 27.818 -1.246 RESID 18 (C): H 8.158 8.158 8.082 0.076 RESID 19 (Q): N 116.825 116.825 118.219 -1.394 RESID 19 (Q): HA 4.040 4.040 4.188 -0.148 RESID 19 (Q): C 176.178 176.178 177.557 -1.379 RESID 19 (Q): CA 57.379 57.379 58.492 -1.113 RESID 19 (Q): CB 28.284 28.284 29.302 -1.018 RESID 19 (Q): H 7.523 7.523 8.011 -0.488 RESID 20 (A): N 121.265 121.265 120.026 1.239 RESID 20 (A): HA 4.361 4.361 4.209 0.152 RESID 20 (A): C 177.491 177.491 177.775 -0.284 RESID 20 (A): CA 51.870 51.870 52.603 -0.733 RESID 20 (A): CB 19.191 19.191 19.674 -0.483 RESID 20 (A): H 7.322 7.322 7.751 -0.429 RESID 21 (L): N 120.570 120.570 118.326 2.244 RESID 21 (L): HA 4.030 4.030 3.856 0.174 RESID 21 (L): C 177.889 177.889 177.604 0.285 RESID 21 (L): CA 55.960 55.960 54.446 1.514 RESID 21 (L): CB 42.488 42.488 39.411 3.077 RESID 21 (L): H 7.200 7.200 7.768 -0.568 RESID 22 (G): N 109.881 109.881 107.847 2.034 RESID 22 (G): C 174.896 174.896 175.363 -0.467 RESID 22 (G): CA 45.562 45.562 46.201 -0.639 RESID 22 (G): H 8.454 8.454 8.403 0.051 RESID 23 (G): N 107.014 107.014 108.271 -1.257 RESID 23 (G): C 174.347 174.347 174.028 0.319 RESID 23 (G): CA 45.514 45.514 44.503 1.011 RESID 23 (G): H 7.759 7.759 8.047 -0.288 RESID 24 (S): N 116.572 116.572 117.534 -0.962 RESID 24 (S): HA 4.519 4.519 4.711 -0.192 RESID 24 (S): C 175.184 175.184 174.502 0.682 RESID 24 (S): CA 57.853 57.853 56.910 0.943 RESID 24 (S): CB 64.487 64.487 64.981 -0.494 RESID 24 (S): H 8.096 8.096 7.711 0.385 RESID 25 (E): N 126.083 126.083 127.929 -1.846 RESID 25 (E): HA 3.853 3.853 3.965 -0.112 RESID 25 (E): C 178.773 178.773 177.770 1.003 RESID 25 (E): CA 59.974 59.974 58.943 1.032 RESID 25 (E): CB 29.182 29.182 29.125 0.057 RESID 25 (E): H 9.042 9.042 9.156 -0.114 RESID 26 (A): N 121.614 121.614 122.987 -1.373 RESID 26 (A): HA 4.147 4.147 4.196 -0.049 RESID 26 (A): C 180.987 180.987 179.209 1.778 RESID 26 (A): CA 54.991 54.991 54.217 0.774 RESID 26 (A): CB 18.099 18.099 18.140 -0.041 RESID 26 (A): H 8.514 8.514 8.028 0.486 RESID 27 (E): N 119.564 119.564 120.003 -0.439 RESID 27 (E): HA 4.111 4.111 3.954 0.157 RESID 27 (E): C 179.198 179.198 178.717 0.481 RESID 27 (E): CA 58.826 58.826 59.082 -0.256 RESID 27 (E): CB 29.958 29.958 28.913 1.045 RESID 27 (E): H 7.757 7.757 8.592 -0.835 RESID 28 (C): N 120.060 120.060 117.796 2.264 RESID 28 (C): HA 4.131 4.131 3.908 0.223 RESID 28 (C): C 176.521 176.521 177.030 -0.509 RESID 28 (C): CA 63.711 63.711 63.671 0.040 RESID 28 (C): CB 26.601 26.601 27.086 -0.485 RESID 28 (C): H 8.145 8.145 7.856 0.289 RESID 29 (A): N 122.930 122.930 123.046 -0.116 RESID 29 (A): HA 4.210 4.210 4.003 0.207 RESID 29 (A): C 179.659 179.659 178.887 0.772 RESID 29 (A): CA 54.894 54.894 55.031 -0.137 RESID 29 (A): CB 17.701 17.701 18.053 -0.352 RESID 29 (A): H 8.342 8.342 7.534 0.808 RESID 30 (A): N 121.235 121.235 121.203 0.032 RESID 30 (A): HA 4.225 4.225 4.093 0.132 RESID 30 (A): C 180.452 180.452 179.779 0.673 RESID 30 (A): CA 54.960 54.960 54.967 -0.007 RESID 30 (A): CB 17.749 17.749 18.321 -0.572 RESID 30 (A): H 7.676 7.676 7.858 -0.182 RESID 31 (F): N 121.297 121.297 118.395 2.902 RESID 31 (F): HA 4.341 4.341 4.103 0.238 RESID 31 (F): C 177.355 177.355 177.931 -0.576 RESID 31 (F): CA 61.019 61.019 60.014 1.005 RESID 31 (F): CB 39.314 39.314 38.246 1.068 RESID 31 (F): H 8.086 8.086 8.122 -0.036 RESID 32 (E): N 119.861 119.861 119.726 0.135 RESID 32 (E): HA 3.784 3.784 3.890 -0.106 RESID 32 (E): C 178.906 178.906 179.070 -0.164 RESID 32 (E): CA 59.944 59.944 60.029 -0.084 RESID 32 (E): CB 28.943 28.943 29.439 -0.496 RESID 32 (E): H 8.417 8.417 8.233 0.184 RESID 33 (K): N 118.133 118.133 119.624 -1.491 RESID 33 (K): HA 4.044 4.044 4.013 0.031 RESID 33 (K): C 179.471 179.471 178.746 0.725 RESID 33 (K): CA 59.397 59.397 59.286 0.111 RESID 33 (K): CB 32.231 32.231 32.251 -0.020 RESID 33 (K): H 7.491 7.491 7.928 -0.437 RESID 34 (E): N 121.763 121.763 119.958 1.805 RESID 34 (E): HA 4.117 4.117 3.931 0.186 RESID 34 (E): C 179.955 179.955 179.132 0.823 RESID 34 (E): CA 59.516 59.516 59.450 0.066 RESID 34 (E): CB 29.463 29.463 29.451 0.012 RESID 34 (E): H 7.699 7.699 7.867 -0.168 RESID 35 (I): N 121.167 121.167 119.084 2.083 RESID 35 (I): HA 3.783 3.783 3.552 0.231 RESID 35 (I): C 177.219 177.219 178.013 -0.794 RESID 35 (I): CA 63.961 63.961 63.873 0.088 RESID 35 (I): CB 37.656 37.656 36.676 0.980 RESID 35 (I): H 8.120 8.120 8.109 0.011 RESID 36 (A): N 124.132 124.132 122.448 1.684 RESID 36 (A): HA 4.346 4.346 3.930 0.416 RESID 36 (A): C 180.915 180.915 179.611 1.304 RESID 36 (A): CA 55.004 55.004 55.438 -0.434 RESID 36 (A): CB 17.760 17.760 17.987 -0.227 RESID 36 (A): H 8.161 8.161 8.118 0.043 RESID 37 (A): N 121.980 121.980 121.134 0.846 RESID 37 (A): HA 4.190 4.190 4.140 0.050 RESID 37 (A): C 180.126 180.126 179.743 0.383 RESID 37 (A): CA 55.040 55.040 54.904 0.137 RESID 37 (A): CB 17.600 17.600 18.398 -0.798 RESID 37 (A): H 7.887 7.887 7.984 -0.097 RESID 38 (F): N 121.517 121.517 118.872 2.645 RESID 38 (F): HA 4.193 4.193 4.198 -0.005 RESID 38 (F): C 177.044 177.044 177.823 -0.779 RESID 38 (F): CA 61.485 61.485 60.863 0.622 RESID 38 (F): CB 39.077 39.077 38.736 0.341 RESID 38 (F): H 7.751 7.751 8.258 -0.507 RESID 39 (E): N 118.815 118.815 117.988 0.827 RESID 39 (E): HA 3.638 3.638 3.915 -0.277 RESID 39 (E): C 179.591 179.591 178.817 0.774 RESID 39 (E): CA 60.421 60.421 59.621 0.800 RESID 39 (E): CB 29.862 29.862 29.076 0.786 RESID 39 (E): H 8.746 8.746 8.646 0.100 RESID 40 (S): N 115.384 115.384 115.551 -0.167 RESID 40 (S): HA 4.176 4.176 4.187 -0.011 RESID 40 (S): C 177.354 177.354 176.698 0.656 RESID 40 (S): CA 61.771 61.771 61.286 0.485 RESID 40 (S): CB 62.786 62.786 63.027 -0.241 RESID 40 (S): H 8.171 8.171 8.113 0.058 RESID 41 (E): N 123.650 123.650 119.928 3.722 RESID 41 (E): HA 4.073 4.073 4.098 -0.025 RESID 41 (E): C 179.360 179.360 178.776 0.584 RESID 41 (E): CA 59.510 59.510 58.621 0.888 RESID 41 (E): CB 29.521 29.521 30.143 -0.622 RESID 41 (E): H 7.819 7.819 7.977 -0.158 RESID 42 (L): N 119.352 119.352 119.051 0.301 RESID 42 (L): HA 3.767 3.767 4.316 -0.549 RESID 42 (L): C 179.152 179.152 178.604 0.548 RESID 42 (L): CA 56.964 56.964 57.408 -0.445 RESID 42 (L): CB 41.492 41.492 42.051 -0.559 RESID 42 (L): H 7.816 7.816 8.153 -0.337 RESID 43 (Q): N 118.423 118.423 118.831 -0.408 RESID 43 (Q): HA 3.958 3.958 4.101 -0.143 RESID 43 (Q): C 177.081 177.081 176.706 0.375 RESID 43 (Q): CA 58.165 58.165 58.200 -0.035 RESID 43 (Q): CB 28.207 28.207 28.053 0.154 RESID 43 (Q): H 7.785 7.785 8.067 -0.282 RESID 44 (A): N 120.300 120.300 120.790 -0.490 RESID 44 (A): HA 4.161 4.161 4.031 0.130 RESID 44 (A): C 177.823 177.823 178.363 -0.540 RESID 44 (A): CA 53.156 53.156 53.755 -0.600 RESID 44 (A): CB 18.425 18.425 18.111 0.314 RESID 44 (A): H 7.380 7.380 7.612 -0.232 RESID 45 (Y): N 118.887 118.887 118.056 0.831 RESID 45 (Y): HA 4.373 4.373 4.437 -0.064 RESID 45 (Y): C 176.018 176.018 176.523 -0.505 RESID 45 (Y): CA 58.749 58.749 58.144 0.605 RESID 45 (Y): CB 38.797 38.797 38.840 -0.043 RESID 45 (Y): H 7.438 7.438 7.063 0.375 RESID 46 (K): N 124.177 124.177 121.973 2.204 RESID 46 (K): HA 4.186 4.186 3.971 0.215 RESID 46 (K): C 176.900 176.900 176.426 0.474 RESID 46 (K): CA 56.718 56.718 56.922 -0.204 RESID 46 (K): CB 32.774 32.774 31.076 1.698 RESID 46 (K): H 7.884 7.884 8.048 -0.164 RESID 47 (G): N 109.590 109.590 111.917 -2.327 RESID 47 (G): C 174.029 174.029 174.017 0.012 RESID 47 (G): CA 45.597 45.597 45.446 0.151 RESID 47 (G): H 7.662 7.662 8.466 -0.804 RESID 48 (K): N 120.521 120.521 120.969 -0.448 RESID 48 (K): HA 3.921 3.921 4.059 -0.138 RESID 48 (K): C 177.262 177.262 176.563 0.699 RESID 48 (K): CA 56.345 56.345 56.384 -0.039 RESID 48 (K): CB 32.878 32.878 31.464 1.414 RESID 48 (K): H 8.049 8.049 8.625 -0.576 RESID 49 (G): N 110.678 110.678 107.040 3.638 RESID 49 (G): C 173.842 173.842 173.622 0.220 RESID 49 (G): CA 45.585 45.585 45.541 0.044 RESID 49 (G): H 8.604 8.604 8.492 0.112 RESID 50 (N): N 120.298 120.298 116.871 3.427 RESID 50 (N): HA 4.956 4.956 4.787 0.169 RESID 50 (N): C 177.904 177.904 173.610 4.294 RESID 50 (N): CA 51.649 51.649 52.125 -0.476 RESID 50 (N): CB 38.943 38.943 39.214 -0.271 RESID 50 (N): H 8.045 8.045 8.002 0.043 RESID 51 (P): HA 4.272 4.272 4.422 -0.150 RESID 51 (P): C 178.931 178.931 178.024 0.907 RESID 51 (P): CA 65.109 65.109 64.494 0.615 RESID 51 (P): CB 31.834 31.834 31.756 0.078 RESID 52 (E): N 119.291 119.291 119.676 -0.385 RESID 52 (E): HA 4.059 4.059 3.972 0.087 RESID 52 (E): C 178.805 178.805 178.544 0.261 RESID 52 (E): CA 59.173 59.173 59.090 0.083 RESID 52 (E): CB 28.685 28.685 27.763 0.922 RESID 52 (E): H 8.344 8.344 8.697 -0.353 RESID 53 (V): N 120.013 120.013 120.224 -0.211 RESID 53 (V): HA 3.502 3.502 3.803 -0.301 RESID 53 (V): C 177.587 177.587 178.054 -0.467 RESID 53 (V): CA 65.946 65.946 66.634 -0.688 RESID 53 (V): CB 31.475 31.475 31.500 -0.025 RESID 53 (V): H 7.304 7.304 7.457 -0.153 RESID 54 (E): N 119.848 119.848 119.401 0.447 RESID 54 (E): HA 4.048 4.048 3.945 0.103 RESID 54 (E): C 178.910 178.910 178.734 0.176 RESID 54 (E): CA 58.857 58.857 59.928 -1.071 RESID 54 (E): CB 28.699 28.699 29.004 -0.305 RESID 54 (E): H 7.820 7.820 8.483 -0.663 RESID 55 (A): N 121.463 121.463 122.267 -0.804 RESID 55 (A): HA 4.145 4.145 4.127 0.018 RESID 55 (A): C 180.920 180.920 179.982 0.938 RESID 55 (A): CA 55.259 55.259 55.125 0.134 RESID 55 (A): CB 17.800 17.800 18.174 -0.374 RESID 55 (A): H 7.701 7.701 7.738 -0.037 RESID 56 (L): N 120.343 120.343 118.745 1.598 RESID 56 (L): HA 4.145 4.145 3.857 0.288 RESID 56 (L): C 178.721 178.721 179.488 -0.767 RESID 56 (L): CA 57.899 57.899 57.895 0.004 RESID 56 (L): CB 42.198 42.198 41.455 0.743 RESID 56 (L): H 7.656 7.656 7.694 -0.038 RESID 57 (R): N 119.950 119.950 118.124 1.826 RESID 57 (R): HA 3.821 3.821 3.968 -0.147 RESID 57 (R): C 179.667 179.667 178.785 0.882 RESID 57 (R): CA 60.187 60.187 59.034 1.153 RESID 57 (R): CB 29.185 29.185 29.515 -0.330 RESID 57 (R): H 8.350 8.350 8.357 -0.007 RESID 58 (K): N 120.501 120.501 120.217 0.284 RESID 58 (K): HA 4.030 4.030 4.048 -0.018 RESID 58 (K): C 179.448 179.448 179.108 0.340 RESID 58 (K): CA 59.578 59.578 59.276 0.302 RESID 58 (K): CB 32.369 32.369 32.102 0.267 RESID 58 (K): H 7.989 7.989 8.074 -0.085 RESID 59 (E): HA 4.144 4.144 3.999 0.145 RESID 59 (E): C 178.877 178.877 178.877 0.000 RESID 59 (E): CA 59.419 59.419 59.517 -0.099 RESID 59 (E): CB 29.233 29.233 29.442 -0.209 RESID 59 (E): H 7.891 7.891 8.091 -0.200 RESID 60 (A): N 122.069 122.069 121.804 0.265 RESID 60 (A): HA 3.936 3.936 3.961 -0.025 RESID 60 (A): C 178.379 178.379 179.665 -1.286 RESID 60 (A): CA 54.894 54.894 55.161 -0.267 RESID 60 (A): CB 17.528 17.528 18.127 -0.599 RESID 60 (A): H 8.480 8.480 8.235 0.245 RESID 61 (A): N 121.446 121.446 121.366 0.080 RESID 61 (A): HA 4.145 4.145 3.956 0.189 RESID 61 (A): C 178.579 178.579 179.342 -0.763 RESID 61 (A): CA 55.440 55.440 54.937 0.503 RESID 61 (A): CB 18.166 18.166 18.474 -0.308 RESID 61 (A): H 7.702 7.702 8.017 -0.315 RESID 62 (A): N 119.705 119.705 121.756 -2.051 RESID 62 (A): HA 4.032 4.032 4.000 0.032 RESID 62 (A): C 180.829 180.829 179.636 1.193 RESID 62 (A): CA 54.795 54.795 54.843 -0.048 RESID 62 (A): CB 17.672 17.672 18.480 -0.808 RESID 62 (A): H 7.818 7.818 7.801 0.017 RESID 63 (I): N 121.021 121.021 119.601 1.420 RESID 63 (I): HA 3.851 3.851 3.650 0.201 RESID 63 (I): C 178.076 178.076 177.893 0.183 RESID 63 (I): CA 64.688 64.688 65.725 -1.038 RESID 63 (I): CB 37.955 37.955 37.657 0.298 RESID 63 (I): H 7.876 7.876 8.156 -0.280 RESID 64 (R): N 121.460 121.460 120.456 1.004 RESID 64 (R): HA 3.891 3.891 3.884 0.007 RESID 64 (R): C 178.617 178.617 177.921 0.696 RESID 64 (R): CA 60.327 60.327 59.027 1.300 RESID 64 (R): CB 29.322 29.322 29.312 0.010 RESID 64 (R): H 8.023 8.023 8.156 -0.133 RESID 65 (D): N 119.343 119.343 119.525 -0.182 RESID 65 (D): HA 4.385 4.385 4.632 -0.247 RESID 65 (D): C 178.827 178.827 178.892 -0.065 RESID 65 (D): CA 57.313 57.313 57.092 0.221 RESID 65 (D): CB 40.363 40.363 40.160 0.202 RESID 65 (D): H 8.046 8.046 8.168 -0.122 RESID 66 (E): N 121.291 121.291 119.833 1.458 RESID 66 (E): HA 4.038 4.038 3.624 0.414 RESID 66 (E): C 178.410 178.410 178.602 -0.192 RESID 66 (E): CA 58.893 58.893 59.155 -0.262 RESID 66 (E): CB 29.476 29.476 29.399 0.077 RESID 66 (E): H 7.931 7.931 7.948 -0.017 RESID 67 (C): N 117.825 117.825 117.760 0.065 RESID 67 (C): HA 4.199 4.199 4.106 0.093 RESID 67 (C): C 176.095 176.095 177.167 -1.072 RESID 67 (C): CA 61.485 61.485 64.171 -2.686 RESID 67 (C): CB 27.011 27.011 27.607 -0.596 RESID 67 (C): H 8.009 8.009 8.159 -0.150 RESID 68 (Q): N 118.847 118.847 118.737 0.110 RESID 68 (Q): HA 4.117 4.117 4.118 -0.001 RESID 68 (Q): C 177.110 177.110 177.478 -0.368 RESID 68 (Q): CA 57.454 57.454 58.416 -0.963 RESID 68 (Q): CB 28.348 28.348 28.516 -0.168 RESID 68 (Q): H 7.906 7.906 7.947 -0.041 RESID 69 (A): N 122.260 122.260 119.066 3.194 RESID 69 (A): HA 4.103 4.103 4.191 -0.088 RESID 69 (A): C 178.367 178.367 177.955 0.412 RESID 69 (A): CA 53.682 53.682 53.318 0.364 RESID 69 (A): CB 18.196 18.196 18.516 -0.320 RESID 69 (A): H 7.648 7.648 7.461 0.187 RESID 70 (Y): N 117.039 117.039 116.900 0.139 RESID 70 (Y): HA 4.410 4.410 4.593 -0.183 RESID 70 (Y): C 176.061 176.061 176.989 -0.928 RESID 70 (Y): CA 58.456 58.456 58.622 -0.166 RESID 70 (Y): CB 38.211 38.211 39.869 -1.658 RESID 70 (Y): H 7.541 7.541 7.262 0.279 RESID 71 (R): N 120.503 120.503 118.507 1.996 RESID 71 (R): HA 4.244 4.244 4.555 -0.311 RESID 71 (R): C 175.759 175.759 175.405 0.354 RESID 71 (R): CA 56.020 56.020 56.214 -0.194 RESID 71 (R): CB 30.629 30.629 30.753 -0.124 RESID 71 (R): H 7.541 7.541 7.920 -0.379 RESID 72 (H): N 120.119 120.119 115.287 4.832 RESID 72 (H): HA 4.664 4.664 4.579 0.085 RESID 72 (H): C 173.738 173.738 173.078 0.660 RESID 72 (H): CA 55.393 55.393 56.476 -1.083 RESID 72 (H): CB 29.761 29.761 30.026 -0.265 RESID 72 (H): H 8.126 8.126 8.218 -0.092 N HA C CA CB H RESID 4 (W): -2.488 0.135 1.129 -2.091 -0.332 0.274 RESID 5 (A): 0.081 -0.101 0.840 -0.383 0.214 -0.402 RESID 6 (E): -0.108 0.071 0.309 0.046 -0.279 -0.439 RESID 7 (F): 1.134 0.173 0.421 -0.129 0.495 0.226 RESID 8 (K): -0.080 0.036 0.674 0.389 -0.357 -0.005 RESID 9 (Q): 1.404 0.122 0.294 -0.783 -0.696 -0.392 RESID 10 (R): 2.260 0.174 0.196 -0.415 0.686 0.028 RESID 11 (L): 1.264 -0.029 -0.602 -0.599 -1.021 0.087 RESID 12 (A): 0.058 0.125 0.905 -0.083 -0.432 -0.379 RESID 13 (A): 0.153 0.193 1.299 -0.032 -0.567 -0.272 RESID 14 (I): 3.319 0.913 -0.166 0.513 0.862 -0.098 RESID 15 (K): 1.701 -0.114 -0.097 0.061 -0.239 0.360 RESID 16 (T): -1.504 -0.084 -0.218 -0.465 0.522 -0.290 RESID 17 (R): 1.051 -0.148 -0.538 -0.205 0.216 -0.590 RESID 18 (C): 1.341 -0.779 -0.218 -0.291 -1.246 0.076 RESID 19 (Q): -1.394 -0.148 -1.379 -1.113 -1.018 -0.488 RESID 20 (A): 1.239 0.152 -0.284 -0.733 -0.483 -0.429 RESID 21 (L): 2.244 0.174 0.285 1.514 3.077 -0.568 RESID 22 (G): 2.034 ----- -0.467 -0.639 ----- 0.051 RESID 23 (G): -1.257 ----- 0.319 1.011 ----- -0.288 RESID 24 (S): -0.962 -0.192 0.682 0.943 -0.494 0.385 RESID 25 (E): -1.846 -0.112 1.003 1.032 0.057 -0.114 RESID 26 (A): -1.373 -0.049 1.778 0.774 -0.041 0.486 RESID 27 (E): -0.439 0.157 0.481 -0.256 1.045 -0.835 RESID 28 (C): 2.264 0.223 -0.509 0.040 -0.485 0.289 RESID 29 (A): -0.116 0.207 0.772 -0.137 -0.352 0.808 RESID 30 (A): 0.032 0.132 0.673 -0.007 -0.572 -0.182 RESID 31 (F): 2.902 0.238 -0.576 1.005 1.068 -0.036 RESID 32 (E): 0.135 -0.106 -0.164 -0.084 -0.496 0.184 RESID 33 (K): -1.491 0.031 0.725 0.111 -0.020 -0.437 RESID 34 (E): 1.805 0.186 0.823 0.066 0.012 -0.168 RESID 35 (I): 2.083 0.231 -0.794 0.088 0.980 0.011 RESID 36 (A): 1.684 0.416 1.304 -0.434 -0.227 0.043 RESID 37 (A): 0.846 0.050 0.383 0.137 -0.798 -0.097 RESID 38 (F): 2.645 -0.005 -0.779 0.622 0.341 -0.507 RESID 39 (E): 0.827 -0.277 0.774 0.800 0.786 0.100 RESID 40 (S): -0.167 -0.011 0.656 0.485 -0.241 0.058 RESID 41 (E): 3.722 -0.025 0.584 0.888 -0.622 -0.158 RESID 42 (L): 0.301 -0.549 0.548 -0.445 -0.559 -0.337 RESID 43 (Q): -0.408 -0.143 0.375 -0.035 0.154 -0.282 RESID 44 (A): -0.490 0.130 -0.540 -0.600 0.314 -0.232 RESID 45 (Y): 0.831 -0.064 -0.505 0.605 -0.043 0.375 RESID 46 (K): 2.204 0.215 0.474 -0.204 1.698 -0.164 RESID 47 (G): -2.327 ----- 0.012 0.151 ----- -0.804 RESID 48 (K): -0.448 -0.138 0.699 -0.039 1.414 -0.576 RESID 49 (G): 3.638 ----- 0.220 0.044 ----- 0.112 RESID 50 (N): 3.427 0.169 4.294 -0.476 -0.271 0.043 RESID 51 (P): ----- -0.150 0.907 0.615 0.078 ----- RESID 52 (E): -0.385 0.087 0.261 0.083 0.922 -0.353 RESID 53 (V): -0.211 -0.301 -0.467 -0.688 -0.025 -0.153 RESID 54 (E): 0.447 0.103 0.176 -1.071 -0.305 -0.663 RESID 55 (A): -0.804 0.018 0.938 0.134 -0.374 -0.037 RESID 56 (L): 1.598 0.288 -0.767 0.004 0.743 -0.038 RESID 57 (R): 1.826 -0.147 0.882 1.153 -0.330 -0.007 RESID 58 (K): 0.284 -0.018 0.340 0.302 0.267 -0.085 RESID 59 (E): ----- 0.145 0.000 -0.099 -0.209 -0.200 RESID 60 (A): 0.265 -0.025 -1.286 -0.267 -0.599 0.245 RESID 61 (A): 0.080 0.189 -0.763 0.503 -0.308 -0.315 RESID 62 (A): -2.051 0.032 1.193 -0.048 -0.808 0.017 RESID 63 (I): 1.420 0.201 0.183 -1.038 0.298 -0.280 RESID 64 (R): 1.004 0.007 0.696 1.300 0.010 -0.133 RESID 65 (D): -0.182 -0.247 -0.065 0.221 0.202 -0.122 RESID 66 (E): 1.458 0.414 -0.192 -0.262 0.077 -0.017 RESID 67 (C): 0.065 0.093 -1.072 -2.686 -0.596 -0.150 RESID 68 (Q): 0.110 -0.001 -0.368 -0.963 -0.168 -0.041 RESID 69 (A): 3.194 -0.088 0.412 0.364 -0.320 0.187 RESID 70 (Y): 0.139 -0.183 -0.928 -0.166 -1.658 0.279 RESID 71 (R): 1.996 -0.311 0.354 -0.194 -0.124 -0.379 RESID 72 (H): 4.832 0.085 0.660 -1.083 -0.265 -0.092 DATA CS_STAT_INFO N RMS: 1.707 ppm Count: 67 Average Difference: -0.699 +/- 1.569 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 74 Average Difference: -0.061 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.862 ppm Count: 70 Average Difference: -0.256 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.757 ppm Count: 70 Average Difference: 0.078 +/- 0.758 ppm DATA CS_STAT_INFO CB RMS: 0.755 ppm Count: 66 Average Difference: 0.048 +/- 0.759 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 68 Average Difference: 0.116 +/- 0.308 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.703 -0.341 RESID 3 (S): C 176.187 176.187 174.647 1.540 RESID 3 (S): CA 55.064 55.064 57.676 -2.612 RESID 3 (S): CB 61.154 61.154 62.518 -1.364 RESID 4 (W): N 122.487 122.487 124.342 -1.855 RESID 4 (W): HA 4.532 4.532 4.556 -0.024 RESID 4 (W): C 177.481 177.481 175.970 1.511 RESID 4 (W): CA 59.541 59.541 60.203 -0.662 RESID 4 (W): CB 29.557 29.557 30.118 -0.561 RESID 4 (W): H 8.287 8.287 7.977 0.310 RESID 5 (A): N 121.306 121.306 121.551 -0.245 RESID 5 (A): HA 3.882 3.882 4.014 -0.132 RESID 5 (A): C 180.462 180.462 179.584 0.878 RESID 5 (A): CA 55.398 55.398 55.907 -0.509 RESID 5 (A): CB 18.029 18.029 17.762 0.267 RESID 5 (A): H 8.287 8.287 8.273 0.014 RESID 6 (E): N 118.841 118.841 118.757 0.084 RESID 6 (E): HA 4.062 4.062 4.101 -0.039 RESID 6 (E): C 179.425 179.425 178.829 0.596 RESID 6 (E): CA 59.242 59.242 59.195 0.047 RESID 6 (E): CB 29.217 29.217 29.414 -0.197 RESID 6 (E): H 7.805 7.805 8.472 -0.667 RESID 7 (F): N 120.314 120.314 118.353 1.961 RESID 7 (F): HA 4.365 4.365 4.329 0.036 RESID 7 (F): C 178.168 178.168 177.799 0.369 RESID 7 (F): CA 61.400 61.400 62.214 -0.814 RESID 7 (F): CB 39.174 39.174 38.982 0.192 RESID 7 (F): H 7.950 7.950 7.768 0.182 RESID 8 (K): N 119.370 119.370 119.978 -0.608 RESID 8 (K): HA 3.807 3.807 3.764 0.043 RESID 8 (K): C 179.501 179.501 178.784 0.717 RESID 8 (K): CA 60.102 60.102 58.902 1.200 RESID 8 (K): CB 31.793 31.793 31.768 0.025 RESID 8 (K): H 8.214 8.214 8.371 -0.157 RESID 9 (Q): N 120.219 120.219 118.756 1.463 RESID 9 (Q): HA 4.075 4.075 3.981 0.094 RESID 9 (Q): C 178.818 178.818 178.461 0.357 RESID 9 (Q): CA 58.598 58.598 59.477 -0.879 RESID 9 (Q): CB 28.100 28.100 28.813 -0.713 RESID 9 (Q): H 7.859 7.859 8.130 -0.271 RESID 10 (R): N 122.005 122.005 119.752 2.253 RESID 10 (R): HA 4.053 4.053 3.903 0.150 RESID 10 (R): C 179.057 179.057 178.895 0.162 RESID 10 (R): CA 59.075 59.075 59.480 -0.405 RESID 10 (R): CB 30.535 30.535 29.886 0.649 RESID 10 (R): H 8.135 8.135 8.018 0.117 RESID 11 (L): N 120.796 120.796 119.528 1.268 RESID 11 (L): HA 3.641 3.641 3.718 -0.077 RESID 11 (L): C 177.921 177.921 178.531 -0.610 RESID 11 (L): CA 57.226 57.226 57.939 -0.713 RESID 11 (L): CB 40.604 40.604 41.697 -1.093 RESID 11 (L): H 8.066 8.066 8.064 0.002 RESID 12 (A): N 121.596 121.596 121.894 -0.298 RESID 12 (A): HA 4.013 4.013 3.856 0.157 RESID 12 (A): C 180.299 180.299 179.139 1.160 RESID 12 (A): CA 55.055 55.055 55.098 -0.043 RESID 12 (A): CB 17.431 17.431 17.942 -0.510 RESID 12 (A): H 7.670 7.670 8.006 -0.336 RESID 13 (A): N 121.486 121.486 121.358 0.128 RESID 13 (A): HA 4.162 4.162 4.010 0.152 RESID 13 (A): C 180.732 180.732 179.520 1.212 RESID 13 (A): CA 54.881 54.881 54.888 -0.007 RESID 13 (A): CB 17.816 17.816 18.449 -0.633 RESID 13 (A): H 7.601 7.601 7.846 -0.245 RESID 14 (I): N 121.912 121.912 118.141 3.771 RESID 14 (I): HA 3.674 3.674 3.021 0.653 RESID 14 (I): C 177.883 177.883 178.063 -0.180 RESID 14 (I): CA 65.821 65.821 65.262 0.559 RESID 14 (I): CB 38.078 38.078 37.324 0.754 RESID 14 (I): H 7.843 7.843 7.974 -0.131 RESID 15 (K): N 121.705 121.705 120.356 1.349 RESID 15 (K): HA 3.837 3.837 4.033 -0.196 RESID 15 (K): C 178.896 178.896 179.034 -0.138 RESID 15 (K): CA 60.438 60.438 60.402 0.036 RESID 15 (K): CB 32.117 32.117 32.347 -0.230 RESID 15 (K): H 8.439 8.439 8.212 0.227 RESID 16 (T): N 115.218 115.218 117.010 -1.792 RESID 16 (T): HA 3.919 3.919 4.003 -0.084 RESID 16 (T): C 176.872 176.872 177.073 -0.201 RESID 16 (T): CA 66.297 66.297 66.981 -0.684 RESID 16 (T): CB 69.045 69.045 68.547 0.498 RESID 16 (T): H 7.936 7.936 8.154 -0.218 RESID 17 (R): N 122.508 122.508 121.439 1.069 RESID 17 (R): HA 4.019 4.019 4.166 -0.147 RESID 17 (R): C 178.281 178.281 178.770 -0.489 RESID 17 (R): CA 58.970 58.970 59.321 -0.351 RESID 17 (R): CB 30.138 30.138 30.039 0.099 RESID 17 (R): H 7.781 7.781 8.316 -0.535 RESID 18 (C): N 119.296 119.296 118.012 1.284 RESID 18 (C): HA 3.474 3.474 4.266 -0.792 RESID 18 (C): C 176.151 176.151 176.324 -0.173 RESID 18 (C): CA 61.355 61.355 61.880 -0.525 RESID 18 (C): CB 26.572 26.572 27.402 -0.830 RESID 18 (C): H 8.158 8.158 8.080 0.078 RESID 19 (Q): N 116.825 116.825 118.537 -1.712 RESID 19 (Q): HA 4.040 4.040 4.232 -0.192 RESID 19 (Q): C 176.178 176.178 177.743 -1.565 RESID 19 (Q): CA 57.379 57.379 58.345 -0.966 RESID 19 (Q): CB 28.284 28.284 29.154 -0.870 RESID 19 (Q): H 7.523 7.523 7.916 -0.393 RESID 20 (A): N 121.265 121.265 119.849 1.416 RESID 20 (A): HA 4.361 4.361 4.250 0.111 RESID 20 (A): C 177.491 177.491 177.795 -0.304 RESID 20 (A): CA 51.870 51.870 52.741 -0.871 RESID 20 (A): CB 19.191 19.191 19.619 -0.428 RESID 20 (A): H 7.322 7.322 7.854 -0.532 RESID 21 (L): N 120.570 120.570 116.501 4.069 RESID 21 (L): HA 4.030 4.030 3.906 0.124 RESID 21 (L): C 177.889 177.889 177.269 0.620 RESID 21 (L): CA 55.960 55.960 55.539 0.421 RESID 21 (L): CB 42.488 42.488 39.589 2.899 RESID 21 (L): H 7.200 7.200 7.925 -0.725 RESID 22 (G): N 109.881 109.881 104.484 5.397 RESID 22 (G): C 174.896 174.896 175.383 -0.487 RESID 22 (G): CA 45.562 45.562 44.763 0.799 RESID 22 (G): H 8.454 8.454 8.018 0.436 RESID 23 (G): N 107.014 107.014 110.201 -3.187 RESID 23 (G): C 174.347 174.347 173.943 0.404 RESID 23 (G): CA 45.514 45.514 45.746 -0.232 RESID 23 (G): H 7.759 7.759 8.291 -0.532 RESID 24 (S): N 116.572 116.572 114.070 2.502 RESID 24 (S): HA 4.519 4.519 4.547 -0.028 RESID 24 (S): C 175.184 175.184 174.439 0.745 RESID 24 (S): CA 57.853 57.853 57.180 0.673 RESID 24 (S): CB 64.487 64.487 65.604 -1.117 RESID 24 (S): H 8.096 8.096 7.822 0.274 RESID 25 (E): N 126.083 126.083 123.086 2.997 RESID 25 (E): HA 3.853 3.853 3.984 -0.131 RESID 25 (E): C 178.773 178.773 177.559 1.214 RESID 25 (E): CA 59.974 59.974 59.403 0.571 RESID 25 (E): CB 29.182 29.182 29.819 -0.637 RESID 25 (E): H 9.042 9.042 8.815 0.227 RESID 26 (A): N 121.614 121.614 121.624 -0.010 RESID 26 (A): HA 4.147 4.147 4.281 -0.134 RESID 26 (A): C 180.987 180.987 179.673 1.314 RESID 26 (A): CA 54.991 54.991 54.260 0.731 RESID 26 (A): CB 18.099 18.099 18.186 -0.087 RESID 26 (A): H 8.514 8.514 7.988 0.526 RESID 27 (E): N 119.564 119.564 119.901 -0.337 RESID 27 (E): HA 4.111 4.111 3.989 0.122 RESID 27 (E): C 179.198 179.198 178.567 0.631 RESID 27 (E): CA 58.826 58.826 59.044 -0.218 RESID 27 (E): CB 29.958 29.958 28.745 1.213 RESID 27 (E): H 7.757 7.757 8.566 -0.809 RESID 28 (C): N 120.060 120.060 117.605 2.455 RESID 28 (C): HA 4.131 4.131 3.893 0.238 RESID 28 (C): C 176.521 176.521 176.838 -0.317 RESID 28 (C): CA 63.711 63.711 63.316 0.394 RESID 28 (C): CB 26.601 26.601 27.070 -0.469 RESID 28 (C): H 8.145 8.145 7.631 0.514 RESID 29 (A): N 122.930 122.930 122.188 0.742 RESID 29 (A): HA 4.210 4.210 3.973 0.237 RESID 29 (A): C 179.659 179.659 179.045 0.614 RESID 29 (A): CA 54.894 54.894 55.246 -0.352 RESID 29 (A): CB 17.701 17.701 17.983 -0.282 RESID 29 (A): H 8.342 8.342 7.823 0.519 RESID 30 (A): N 121.235 121.235 121.096 0.139 RESID 30 (A): HA 4.225 4.225 4.000 0.225 RESID 30 (A): C 180.452 180.452 179.553 0.899 RESID 30 (A): CA 54.960 54.960 55.019 -0.059 RESID 30 (A): CB 17.749 17.749 18.360 -0.611 RESID 30 (A): H 7.676 7.676 7.635 0.041 RESID 31 (F): N 121.297 121.297 118.651 2.646 RESID 31 (F): HA 4.341 4.341 4.128 0.213 RESID 31 (F): C 177.355 177.355 177.539 -0.184 RESID 31 (F): CA 61.019 61.019 60.216 0.803 RESID 31 (F): CB 39.314 39.314 38.542 0.772 RESID 31 (F): H 8.086 8.086 8.149 -0.063 RESID 32 (E): N 119.861 119.861 119.911 -0.050 RESID 32 (E): HA 3.784 3.784 3.856 -0.072 RESID 32 (E): C 178.906 178.906 178.836 0.070 RESID 32 (E): CA 59.944 59.944 60.233 -0.289 RESID 32 (E): CB 28.943 28.943 29.464 -0.521 RESID 32 (E): H 8.417 8.417 8.307 0.110 RESID 33 (K): N 118.133 118.133 119.577 -1.444 RESID 33 (K): HA 4.044 4.044 3.974 0.070 RESID 33 (K): C 179.471 179.471 179.064 0.407 RESID 33 (K): CA 59.397 59.397 59.848 -0.451 RESID 33 (K): CB 32.231 32.231 32.346 -0.115 RESID 33 (K): H 7.491 7.491 7.934 -0.443 RESID 34 (E): N 121.763 121.763 119.701 2.062 RESID 34 (E): HA 4.117 4.117 4.029 0.088 RESID 34 (E): C 179.955 179.955 179.159 0.796 RESID 34 (E): CA 59.516 59.516 59.322 0.194 RESID 34 (E): CB 29.463 29.463 29.337 0.126 RESID 34 (E): H 7.699 7.699 7.902 -0.203 RESID 35 (I): N 121.167 121.167 119.275 1.892 RESID 35 (I): HA 3.783 3.783 3.613 0.170 RESID 35 (I): C 177.219 177.219 178.133 -0.914 RESID 35 (I): CA 63.961 63.961 63.957 0.004 RESID 35 (I): CB 37.656 37.656 36.594 1.062 RESID 35 (I): H 8.120 8.120 8.008 0.112 RESID 36 (A): N 124.132 124.132 122.275 1.857 RESID 36 (A): HA 4.346 4.346 3.940 0.406 RESID 36 (A): C 180.915 180.915 179.613 1.302 RESID 36 (A): CA 55.004 55.004 55.444 -0.440 RESID 36 (A): CB 17.760 17.760 18.029 -0.269 RESID 36 (A): H 8.161 8.161 8.080 0.081 RESID 37 (A): N 121.980 121.980 121.197 0.783 RESID 37 (A): HA 4.190 4.190 4.203 -0.013 RESID 37 (A): C 180.126 180.126 179.792 0.334 RESID 37 (A): CA 55.040 55.040 54.458 0.583 RESID 37 (A): CB 17.600 17.600 18.456 -0.856 RESID 37 (A): H 7.887 7.887 7.980 -0.093 RESID 38 (F): N 121.517 121.517 119.434 2.083 RESID 38 (F): HA 4.193 4.193 4.132 0.061 RESID 38 (F): C 177.044 177.044 177.723 -0.679 RESID 38 (F): CA 61.485 61.485 62.120 -0.635 RESID 38 (F): CB 39.077 39.077 38.965 0.112 RESID 38 (F): H 7.751 7.751 8.248 -0.497 RESID 39 (E): N 118.815 118.815 118.098 0.717 RESID 39 (E): HA 3.638 3.638 3.945 -0.307 RESID 39 (E): C 179.591 179.591 178.914 0.677 RESID 39 (E): CA 60.421 60.421 59.643 0.778 RESID 39 (E): CB 29.862 29.862 29.247 0.615 RESID 39 (E): H 8.746 8.746 8.519 0.227 RESID 40 (S): N 115.384 115.384 115.485 -0.101 RESID 40 (S): HA 4.176 4.176 4.198 -0.022 RESID 40 (S): C 177.354 177.354 176.757 0.597 RESID 40 (S): CA 61.771 61.771 61.354 0.417 RESID 40 (S): CB 62.786 62.786 63.016 -0.230 RESID 40 (S): H 8.171 8.171 8.151 0.020 RESID 41 (E): N 123.650 123.650 120.653 2.997 RESID 41 (E): HA 4.073 4.073 4.130 -0.057 RESID 41 (E): C 179.360 179.360 178.309 1.051 RESID 41 (E): CA 59.510 59.510 58.245 1.265 RESID 41 (E): CB 29.521 29.521 29.873 -0.352 RESID 41 (E): H 7.819 7.819 7.889 -0.070 RESID 42 (L): N 119.352 119.352 118.544 0.808 RESID 42 (L): HA 3.767 3.767 3.976 -0.209 RESID 42 (L): C 179.152 179.152 179.435 -0.283 RESID 42 (L): CA 56.964 56.964 57.391 -0.427 RESID 42 (L): CB 41.492 41.492 42.295 -0.803 RESID 42 (L): H 7.816 7.816 7.959 -0.143 RESID 43 (Q): N 118.423 118.423 119.668 -1.245 RESID 43 (Q): HA 3.958 3.958 4.082 -0.124 RESID 43 (Q): C 177.081 177.081 176.705 0.376 RESID 43 (Q): CA 58.165 58.165 58.224 -0.059 RESID 43 (Q): CB 28.207 28.207 28.067 0.140 RESID 43 (Q): H 7.785 7.785 8.060 -0.275 RESID 44 (A): N 120.300 120.300 119.658 0.642 RESID 44 (A): HA 4.161 4.161 4.140 0.021 RESID 44 (A): C 177.823 177.823 178.469 -0.646 RESID 44 (A): CA 53.156 53.156 53.301 -0.145 RESID 44 (A): CB 18.425 18.425 18.165 0.260 RESID 44 (A): H 7.380 7.380 7.355 0.025 RESID 45 (Y): N 118.887 118.887 118.182 0.705 RESID 45 (Y): HA 4.373 4.373 4.177 0.196 RESID 45 (Y): C 176.018 176.018 177.432 -1.414 RESID 45 (Y): CA 58.749 58.749 60.441 -1.692 RESID 45 (Y): CB 38.797 38.797 38.509 0.288 RESID 45 (Y): H 7.438 7.438 7.348 0.090 RESID 46 (K): N 124.177 124.177 114.747 9.430 RESID 46 (K): HA 4.186 4.186 4.341 -0.155 RESID 46 (K): C 176.900 176.900 177.656 -0.756 RESID 46 (K): CA 56.718 56.718 56.757 -0.039 RESID 46 (K): CB 32.774 32.774 33.840 -1.065 RESID 46 (K): H 7.884 7.884 8.186 -0.302 RESID 47 (G): N 109.590 109.590 109.072 0.518 RESID 47 (G): C 174.029 174.029 175.093 -1.064 RESID 47 (G): CA 45.597 45.597 46.714 -1.117 RESID 47 (G): H 7.662 7.662 8.541 -0.879 RESID 48 (K): N 120.521 120.521 122.380 -1.859 RESID 48 (K): HA 3.921 3.921 4.258 -0.337 RESID 48 (K): C 177.262 177.262 179.059 -1.797 RESID 48 (K): CA 56.345 56.345 56.798 -0.453 RESID 48 (K): CB 32.878 32.878 32.402 0.476 RESID 48 (K): H 8.049 8.049 8.097 -0.048 RESID 49 (G): N 110.678 110.678 108.710 1.968 RESID 49 (G): C 173.842 173.842 174.804 -0.962 RESID 49 (G): CA 45.585 45.585 46.265 -0.680 RESID 49 (G): H 8.604 8.604 8.452 0.152 RESID 50 (N): N 120.298 120.298 115.816 4.482 RESID 50 (N): HA 4.956 4.956 5.077 -0.121 RESID 50 (N): C 177.904 177.904 173.777 4.127 RESID 50 (N): CA 51.649 51.649 50.976 0.673 RESID 50 (N): CB 38.943 38.943 40.130 -1.187 RESID 50 (N): H 8.045 8.045 7.652 0.393 RESID 51 (P): HA 4.272 4.272 4.451 -0.179 RESID 51 (P): C 178.931 178.931 177.667 1.264 RESID 51 (P): CA 65.109 65.109 64.547 0.562 RESID 51 (P): CB 31.834 31.834 32.217 -0.383 RESID 52 (E): N 119.291 119.291 119.361 -0.070 RESID 52 (E): HA 4.059 4.059 4.080 -0.021 RESID 52 (E): C 178.805 178.805 178.557 0.248 RESID 52 (E): CA 59.173 59.173 59.388 -0.215 RESID 52 (E): CB 28.685 28.685 28.573 0.112 RESID 52 (E): H 8.344 8.344 8.596 -0.252 RESID 53 (V): N 120.013 120.013 119.455 0.558 RESID 53 (V): HA 3.502 3.502 3.770 -0.268 RESID 53 (V): C 177.587 177.587 178.169 -0.582 RESID 53 (V): CA 65.946 65.946 65.569 0.377 RESID 53 (V): CB 31.475 31.475 31.064 0.411 RESID 53 (V): H 7.304 7.304 7.806 -0.502 RESID 54 (E): N 119.848 119.848 120.259 -0.411 RESID 54 (E): HA 4.048 4.048 4.126 -0.078 RESID 54 (E): C 178.910 178.910 178.305 0.605 RESID 54 (E): CA 58.857 58.857 59.358 -0.501 RESID 54 (E): CB 28.699 28.699 28.623 0.076 RESID 54 (E): H 7.820 7.820 8.166 -0.346 RESID 55 (A): N 121.463 121.463 122.976 -1.513 RESID 55 (A): HA 4.145 4.145 4.229 -0.084 RESID 55 (A): C 180.920 180.920 179.723 1.197 RESID 55 (A): CA 55.259 55.259 54.939 0.320 RESID 55 (A): CB 17.800 17.800 18.538 -0.738 RESID 55 (A): H 7.701 7.701 7.828 -0.127 RESID 56 (L): N 120.343 120.343 120.179 0.164 RESID 56 (L): HA 4.145 4.145 4.130 0.015 RESID 56 (L): C 178.721 178.721 179.348 -0.627 RESID 56 (L): CA 57.899 57.899 57.888 0.011 RESID 56 (L): CB 42.198 42.198 41.314 0.884 RESID 56 (L): H 7.656 7.656 7.797 -0.141 RESID 57 (R): N 119.950 119.950 119.207 0.743 RESID 57 (R): HA 3.821 3.821 3.979 -0.158 RESID 57 (R): C 179.667 179.667 178.185 1.482 RESID 57 (R): CA 60.187 60.187 59.304 0.883 RESID 57 (R): CB 29.185 29.185 29.962 -0.777 RESID 57 (R): H 8.350 8.350 8.437 -0.087 RESID 58 (K): N 120.501 120.501 120.286 0.215 RESID 58 (K): HA 4.030 4.030 3.995 0.035 RESID 58 (K): C 179.448 179.448 178.745 0.703 RESID 58 (K): CA 59.578 59.578 60.074 -0.496 RESID 58 (K): CB 32.369 32.369 32.269 0.100 RESID 58 (K): H 7.989 7.989 7.946 0.043 RESID 59 (E): HA 4.144 4.144 3.886 0.258 RESID 59 (E): C 178.877 178.877 178.907 -0.030 RESID 59 (E): CA 59.419 59.419 59.555 -0.136 RESID 59 (E): CB 29.233 29.233 29.470 -0.237 RESID 59 (E): H 7.891 7.891 8.089 -0.198 RESID 60 (A): N 122.069 122.069 121.832 0.237 RESID 60 (A): HA 3.936 3.936 3.963 -0.027 RESID 60 (A): C 178.379 178.379 179.562 -1.183 RESID 60 (A): CA 54.894 54.894 55.108 -0.214 RESID 60 (A): CB 17.528 17.528 18.114 -0.586 RESID 60 (A): H 8.480 8.480 8.049 0.431 RESID 61 (A): N 121.446 121.446 121.341 0.105 RESID 61 (A): HA 4.145 4.145 3.963 0.182 RESID 61 (A): C 178.579 178.579 179.348 -0.769 RESID 61 (A): CA 55.440 55.440 54.974 0.466 RESID 61 (A): CB 18.166 18.166 18.448 -0.282 RESID 61 (A): H 7.702 7.702 8.052 -0.350 RESID 62 (A): N 119.705 119.705 121.468 -1.763 RESID 62 (A): HA 4.032 4.032 3.942 0.090 RESID 62 (A): C 180.829 180.829 179.532 1.297 RESID 62 (A): CA 54.795 54.795 54.953 -0.158 RESID 62 (A): CB 17.672 17.672 18.449 -0.777 RESID 62 (A): H 7.818 7.818 7.723 0.095 RESID 63 (I): N 121.021 121.021 119.760 1.261 RESID 63 (I): HA 3.851 3.851 4.118 -0.267 RESID 63 (I): C 178.076 178.076 178.003 0.073 RESID 63 (I): CA 64.688 64.688 65.295 -0.607 RESID 63 (I): CB 37.955 37.955 37.629 0.326 RESID 63 (I): H 7.876 7.876 8.146 -0.270 RESID 64 (R): N 121.460 121.460 120.500 0.960 RESID 64 (R): HA 3.891 3.891 3.916 -0.025 RESID 64 (R): C 178.617 178.617 177.939 0.678 RESID 64 (R): CA 60.327 60.327 59.034 1.293 RESID 64 (R): CB 29.322 29.322 29.323 -0.001 RESID 64 (R): H 8.023 8.023 8.152 -0.129 RESID 65 (D): N 119.343 119.343 119.467 -0.124 RESID 65 (D): HA 4.385 4.385 4.354 0.031 RESID 65 (D): C 178.827 178.827 178.950 -0.123 RESID 65 (D): CA 57.313 57.313 57.089 0.224 RESID 65 (D): CB 40.363 40.363 40.200 0.163 RESID 65 (D): H 8.046 8.046 8.183 -0.137 RESID 66 (E): N 121.291 121.291 120.024 1.267 RESID 66 (E): HA 4.038 4.038 3.620 0.418 RESID 66 (E): C 178.410 178.410 178.647 -0.237 RESID 66 (E): CA 58.893 58.893 58.959 -0.066 RESID 66 (E): CB 29.476 29.476 29.475 0.001 RESID 66 (E): H 7.931 7.931 7.950 -0.019 RESID 67 (C): N 117.825 117.825 117.517 0.308 RESID 67 (C): HA 4.199 4.199 4.079 0.120 RESID 67 (C): C 176.095 176.095 177.091 -0.996 RESID 67 (C): CA 61.485 61.485 64.422 -2.937 RESID 67 (C): CB 27.011 27.011 27.065 -0.054 RESID 67 (C): H 8.009 8.009 8.066 -0.057 RESID 68 (Q): N 118.847 118.847 118.070 0.777 RESID 68 (Q): HA 4.117 4.117 4.090 0.027 RESID 68 (Q): C 177.110 177.110 177.666 -0.556 RESID 68 (Q): CA 57.454 57.454 58.330 -0.876 RESID 68 (Q): CB 28.348 28.348 28.428 -0.080 RESID 68 (Q): H 7.906 7.906 7.949 -0.043 RESID 69 (A): N 122.260 122.260 119.002 3.258 RESID 69 (A): HA 4.103 4.103 4.192 -0.089 RESID 69 (A): C 178.367 178.367 178.080 0.287 RESID 69 (A): CA 53.682 53.682 53.355 0.327 RESID 69 (A): CB 18.196 18.196 18.502 -0.305 RESID 69 (A): H 7.648 7.648 7.459 0.189 RESID 70 (Y): N 117.039 117.039 117.012 0.027 RESID 70 (Y): HA 4.410 4.410 4.577 -0.167 RESID 70 (Y): C 176.061 176.061 177.010 -0.949 RESID 70 (Y): CA 58.456 58.456 58.642 -0.186 RESID 70 (Y): CB 38.211 38.211 39.802 -1.591 RESID 70 (Y): H 7.541 7.541 7.270 0.271 RESID 71 (R): N 120.503 120.503 118.669 1.834 RESID 71 (R): HA 4.244 4.244 4.543 -0.299 RESID 71 (R): C 175.759 175.759 175.293 0.466 RESID 71 (R): CA 56.020 56.020 56.213 -0.193 RESID 71 (R): CB 30.629 30.629 30.798 -0.169 RESID 71 (R): H 7.541 7.541 8.103 -0.562 RESID 72 (H): N 120.119 120.119 116.294 3.825 RESID 72 (H): HA 4.664 4.664 4.617 0.047 RESID 72 (H): C 173.738 173.738 173.067 0.671 RESID 72 (H): CA 55.393 55.393 56.361 -0.968 RESID 72 (H): CB 29.761 29.761 29.921 -0.160 RESID 72 (H): H 8.126 8.126 8.257 -0.131 N HA C CA CB H RESID 4 (W): -1.855 -0.024 1.511 -0.662 -0.561 0.310 RESID 5 (A): -0.245 -0.132 0.878 -0.509 0.267 0.014 RESID 6 (E): 0.084 -0.039 0.596 0.047 -0.197 -0.667 RESID 7 (F): 1.961 0.036 0.369 -0.814 0.192 0.182 RESID 8 (K): -0.608 0.043 0.717 1.200 0.025 -0.157 RESID 9 (Q): 1.463 0.094 0.357 -0.879 -0.713 -0.271 RESID 10 (R): 2.253 0.150 0.162 -0.405 0.649 0.117 RESID 11 (L): 1.268 -0.077 -0.610 -0.713 -1.093 0.002 RESID 12 (A): -0.298 0.157 1.160 -0.043 -0.510 -0.336 RESID 13 (A): 0.128 0.152 1.212 -0.007 -0.633 -0.245 RESID 14 (I): 3.771 0.653 -0.180 0.559 0.754 -0.131 RESID 15 (K): 1.349 -0.196 -0.138 0.036 -0.230 0.227 RESID 16 (T): -1.792 -0.084 -0.201 -0.684 0.498 -0.218 RESID 17 (R): 1.069 -0.147 -0.489 -0.351 0.099 -0.535 RESID 18 (C): 1.284 -0.792 -0.173 -0.525 -0.830 0.078 RESID 19 (Q): -1.712 -0.192 -1.565 -0.966 -0.870 -0.393 RESID 20 (A): 1.416 0.111 -0.304 -0.871 -0.428 -0.532 RESID 21 (L): 4.069 0.124 0.620 0.421 2.899 -0.725 RESID 22 (G): 5.397 ----- -0.487 0.799 ----- 0.436 RESID 23 (G): -3.187 ----- 0.404 -0.232 ----- -0.532 RESID 24 (S): 2.502 -0.028 0.745 0.673 -1.117 0.274 RESID 25 (E): 2.997 -0.131 1.214 0.571 -0.637 0.227 RESID 26 (A): -0.010 -0.134 1.314 0.731 -0.087 0.526 RESID 27 (E): -0.337 0.122 0.631 -0.218 1.213 -0.809 RESID 28 (C): 2.455 0.238 -0.317 0.394 -0.469 0.514 RESID 29 (A): 0.742 0.237 0.614 -0.352 -0.282 0.519 RESID 30 (A): 0.139 0.225 0.899 -0.059 -0.611 0.041 RESID 31 (F): 2.646 0.213 -0.184 0.803 0.772 -0.063 RESID 32 (E): -0.050 -0.072 0.070 -0.289 -0.521 0.110 RESID 33 (K): -1.444 0.070 0.407 -0.451 -0.115 -0.443 RESID 34 (E): 2.062 0.088 0.796 0.194 0.126 -0.203 RESID 35 (I): 1.892 0.170 -0.914 0.004 1.062 0.112 RESID 36 (A): 1.857 0.406 1.302 -0.440 -0.269 0.081 RESID 37 (A): 0.783 -0.013 0.334 0.583 -0.856 -0.093 RESID 38 (F): 2.083 0.061 -0.679 -0.635 0.112 -0.497 RESID 39 (E): 0.717 -0.307 0.677 0.778 0.615 0.227 RESID 40 (S): -0.101 -0.022 0.597 0.417 -0.230 0.020 RESID 41 (E): 2.997 -0.057 1.051 1.265 -0.352 -0.070 RESID 42 (L): 0.808 -0.209 -0.283 -0.427 -0.803 -0.143 RESID 43 (Q): -1.245 -0.124 0.376 -0.059 0.140 -0.275 RESID 44 (A): 0.642 0.021 -0.646 -0.145 0.260 0.025 RESID 45 (Y): 0.705 0.196 -1.414 -1.692 0.288 0.090 RESID 46 (K): 9.430 -0.155 -0.756 -0.039 -1.065 -0.302 RESID 47 (G): 0.518 ----- -1.064 -1.117 ----- -0.879 RESID 48 (K): -1.859 -0.337 -1.797 -0.453 0.476 -0.048 RESID 49 (G): 1.968 ----- -0.962 -0.680 ----- 0.152 RESID 50 (N): 4.482 -0.121 4.127 0.673 -1.187 0.393 RESID 51 (P): ----- -0.179 1.264 0.562 -0.383 ----- RESID 52 (E): -0.070 -0.021 0.248 -0.215 0.112 -0.252 RESID 53 (V): 0.558 -0.268 -0.582 0.377 0.411 -0.502 RESID 54 (E): -0.411 -0.078 0.605 -0.501 0.076 -0.346 RESID 55 (A): -1.513 -0.084 1.197 0.320 -0.738 -0.127 RESID 56 (L): 0.164 0.015 -0.627 0.011 0.884 -0.141 RESID 57 (R): 0.743 -0.158 1.482 0.883 -0.777 -0.087 RESID 58 (K): 0.215 0.035 0.703 -0.496 0.100 0.043 RESID 59 (E): ----- 0.258 -0.030 -0.136 -0.237 -0.198 RESID 60 (A): 0.237 -0.027 -1.183 -0.214 -0.586 0.431 RESID 61 (A): 0.105 0.182 -0.769 0.466 -0.282 -0.350 RESID 62 (A): -1.763 0.090 1.297 -0.158 -0.777 0.095 RESID 63 (I): 1.261 -0.267 0.073 -0.607 0.326 -0.270 RESID 64 (R): 0.960 -0.025 0.678 1.293 -0.001 -0.129 RESID 65 (D): -0.124 0.031 -0.123 0.224 0.163 -0.137 RESID 66 (E): 1.267 0.418 -0.237 -0.066 0.001 -0.019 RESID 67 (C): 0.308 0.120 -0.996 -2.937 -0.054 -0.057 RESID 68 (Q): 0.777 0.027 -0.556 -0.876 -0.080 -0.043 RESID 69 (A): 3.258 -0.089 0.287 0.327 -0.305 0.189 RESID 70 (Y): 0.027 -0.167 -0.949 -0.186 -1.591 0.271 RESID 71 (R): 1.834 -0.299 0.466 -0.193 -0.169 -0.562 RESID 72 (H): 3.825 0.047 0.671 -0.968 -0.160 -0.131 DATA CS_STAT_INFO N RMS: 2.172 ppm Count: 67 Average Difference: -0.968 +/- 1.959 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 74 Average Difference: -0.026 +/- 0.234 ppm DATA CS_STAT_INFO C RMS: 0.959 ppm Count: 70 Average Difference: -0.206 +/- 0.943 ppm DATA CS_STAT_INFO CA RMS: 0.765 ppm Count: 70 Average Difference: 0.147 +/- 0.756 ppm DATA CS_STAT_INFO CB RMS: 0.707 ppm Count: 66 Average Difference: 0.146 +/- 0.697 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 68 Average Difference: 0.091 +/- 0.320 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.938 -0.576 RESID 3 (S): C 176.187 176.187 174.831 1.356 RESID 3 (S): CA 55.064 55.064 57.565 -2.501 RESID 3 (S): CB 61.154 61.154 63.093 -1.938 RESID 4 (W): N 122.487 122.487 124.523 -2.036 RESID 4 (W): HA 4.532 4.532 4.468 0.064 RESID 4 (W): C 177.481 177.481 176.318 1.163 RESID 4 (W): CA 59.541 59.541 61.325 -1.784 RESID 4 (W): CB 29.557 29.557 29.694 -0.137 RESID 4 (W): H 8.287 8.287 7.616 0.671 RESID 5 (A): N 121.306 121.306 121.185 0.121 RESID 5 (A): HA 3.882 3.882 4.047 -0.165 RESID 5 (A): C 180.462 180.462 179.767 0.695 RESID 5 (A): CA 55.398 55.398 55.764 -0.366 RESID 5 (A): CB 18.029 18.029 18.011 0.018 RESID 5 (A): H 8.287 8.287 8.630 -0.343 RESID 6 (E): N 118.841 118.841 119.302 -0.461 RESID 6 (E): HA 4.062 4.062 4.068 -0.006 RESID 6 (E): C 179.425 179.425 178.871 0.554 RESID 6 (E): CA 59.242 59.242 59.974 -0.732 RESID 6 (E): CB 29.217 29.217 29.470 -0.253 RESID 6 (E): H 7.805 7.805 8.488 -0.683 RESID 7 (F): N 120.314 120.314 119.382 0.932 RESID 7 (F): HA 4.365 4.365 4.288 0.077 RESID 7 (F): C 178.168 178.168 177.995 0.173 RESID 7 (F): CA 61.400 61.400 61.992 -0.591 RESID 7 (F): CB 39.174 39.174 38.997 0.177 RESID 7 (F): H 7.950 7.950 7.960 -0.010 RESID 8 (K): N 119.370 119.370 119.170 0.200 RESID 8 (K): HA 3.807 3.807 3.850 -0.043 RESID 8 (K): C 179.501 179.501 179.263 0.238 RESID 8 (K): CA 60.102 60.102 58.996 1.106 RESID 8 (K): CB 31.793 31.793 31.649 0.144 RESID 8 (K): H 8.214 8.214 8.389 -0.175 RESID 9 (Q): N 120.219 120.219 119.410 0.809 RESID 9 (Q): HA 4.075 4.075 4.011 0.064 RESID 9 (Q): C 178.818 178.818 178.493 0.325 RESID 9 (Q): CA 58.598 58.598 59.521 -0.923 RESID 9 (Q): CB 28.100 28.100 28.729 -0.629 RESID 9 (Q): H 7.859 7.859 8.196 -0.337 RESID 10 (R): N 122.005 122.005 120.027 1.978 RESID 10 (R): HA 4.053 4.053 3.953 0.100 RESID 10 (R): C 179.057 179.057 179.029 0.028 RESID 10 (R): CA 59.075 59.075 59.638 -0.563 RESID 10 (R): CB 30.535 30.535 29.977 0.557 RESID 10 (R): H 8.135 8.135 8.019 0.116 RESID 11 (L): N 120.796 120.796 119.636 1.160 RESID 11 (L): HA 3.641 3.641 3.867 -0.226 RESID 11 (L): C 177.921 177.921 178.473 -0.552 RESID 11 (L): CA 57.226 57.226 57.699 -0.473 RESID 11 (L): CB 40.604 40.604 41.438 -0.834 RESID 11 (L): H 8.066 8.066 8.067 -0.001 RESID 12 (A): N 121.596 121.596 122.018 -0.422 RESID 12 (A): HA 4.013 4.013 3.857 0.156 RESID 12 (A): C 180.299 180.299 179.219 1.080 RESID 12 (A): CA 55.055 55.055 55.188 -0.133 RESID 12 (A): CB 17.431 17.431 17.983 -0.552 RESID 12 (A): H 7.670 7.670 8.059 -0.389 RESID 13 (A): N 121.486 121.486 121.369 0.117 RESID 13 (A): HA 4.162 4.162 4.021 0.141 RESID 13 (A): C 180.732 180.732 179.601 1.131 RESID 13 (A): CA 54.881 54.881 54.993 -0.112 RESID 13 (A): CB 17.816 17.816 18.324 -0.508 RESID 13 (A): H 7.601 7.601 7.970 -0.369 RESID 14 (I): N 121.912 121.912 118.828 3.084 RESID 14 (I): HA 3.674 3.674 3.507 0.167 RESID 14 (I): C 177.883 177.883 177.815 0.068 RESID 14 (I): CA 65.821 65.821 65.492 0.329 RESID 14 (I): CB 38.078 38.078 37.612 0.466 RESID 14 (I): H 7.843 7.843 8.093 -0.250 RESID 15 (K): N 121.705 121.705 120.148 1.557 RESID 15 (K): HA 3.837 3.837 3.766 0.071 RESID 15 (K): C 178.896 178.896 178.839 0.057 RESID 15 (K): CA 60.438 60.438 60.067 0.371 RESID 15 (K): CB 32.117 32.117 32.242 -0.125 RESID 15 (K): H 8.439 8.439 8.180 0.259 RESID 16 (T): N 115.218 115.218 116.364 -1.146 RESID 16 (T): HA 3.919 3.919 3.958 -0.039 RESID 16 (T): C 176.872 176.872 177.031 -0.159 RESID 16 (T): CA 66.297 66.297 66.748 -0.451 RESID 16 (T): CB 69.045 69.045 68.424 0.621 RESID 16 (T): H 7.936 7.936 8.094 -0.158 RESID 17 (R): N 122.508 122.508 121.579 0.929 RESID 17 (R): HA 4.019 4.019 4.087 -0.068 RESID 17 (R): C 178.281 178.281 178.775 -0.494 RESID 17 (R): CA 58.970 58.970 59.084 -0.114 RESID 17 (R): CB 30.138 30.138 29.716 0.422 RESID 17 (R): H 7.781 7.781 8.041 -0.260 RESID 18 (C): N 119.296 119.296 117.086 2.210 RESID 18 (C): HA 3.474 3.474 3.987 -0.513 RESID 18 (C): C 176.151 176.151 176.630 -0.479 RESID 18 (C): CA 61.355 61.355 62.803 -1.448 RESID 18 (C): CB 26.572 26.572 26.959 -0.387 RESID 18 (C): H 8.158 8.158 7.657 0.501 RESID 19 (Q): N 116.825 116.825 118.507 -1.682 RESID 19 (Q): HA 4.040 4.040 4.205 -0.166 RESID 19 (Q): C 176.178 176.178 177.550 -1.372 RESID 19 (Q): CA 57.379 57.379 58.483 -1.104 RESID 19 (Q): CB 28.284 28.284 29.045 -0.761 RESID 19 (Q): H 7.523 7.523 7.982 -0.459 RESID 20 (A): N 121.265 121.265 119.788 1.477 RESID 20 (A): HA 4.361 4.361 4.181 0.180 RESID 20 (A): C 177.491 177.491 177.942 -0.451 RESID 20 (A): CA 51.870 51.870 53.040 -1.170 RESID 20 (A): CB 19.191 19.191 19.359 -0.168 RESID 20 (A): H 7.322 7.322 7.812 -0.490 RESID 21 (L): N 120.570 120.570 115.847 4.723 RESID 21 (L): HA 4.030 4.030 4.002 0.028 RESID 21 (L): C 177.889 177.889 177.178 0.711 RESID 21 (L): CA 55.960 55.960 55.429 0.531 RESID 21 (L): CB 42.488 42.488 38.975 3.513 RESID 21 (L): H 7.200 7.200 7.863 -0.663 RESID 22 (G): N 109.881 109.881 104.584 5.297 RESID 22 (G): C 174.896 174.896 174.861 0.035 RESID 22 (G): CA 45.562 45.562 44.535 1.027 RESID 22 (G): H 8.454 8.454 8.112 0.342 RESID 23 (G): N 107.014 107.014 109.522 -2.508 RESID 23 (G): C 174.347 174.347 174.232 0.115 RESID 23 (G): CA 45.514 45.514 45.188 0.326 RESID 23 (G): H 7.759 7.759 8.465 -0.706 RESID 24 (S): N 116.572 116.572 113.311 3.261 RESID 24 (S): HA 4.519 4.519 4.568 -0.049 RESID 24 (S): C 175.184 175.184 173.375 1.809 RESID 24 (S): CA 57.853 57.853 57.351 0.502 RESID 24 (S): CB 64.487 64.487 64.903 -0.417 RESID 24 (S): H 8.096 8.096 7.587 0.509 RESID 25 (E): N 126.083 126.083 124.028 2.055 RESID 25 (E): HA 3.853 3.853 4.069 -0.216 RESID 25 (E): C 178.773 178.773 177.259 1.514 RESID 25 (E): CA 59.974 59.974 59.123 0.851 RESID 25 (E): CB 29.182 29.182 29.638 -0.456 RESID 25 (E): H 9.042 9.042 8.781 0.261 RESID 26 (A): N 121.614 121.614 121.107 0.507 RESID 26 (A): HA 4.147 4.147 4.314 -0.167 RESID 26 (A): C 180.987 180.987 179.853 1.134 RESID 26 (A): CA 54.991 54.991 53.850 1.141 RESID 26 (A): CB 18.099 18.099 18.131 -0.032 RESID 26 (A): H 8.514 8.514 7.993 0.521 RESID 27 (E): N 119.564 119.564 120.170 -0.606 RESID 27 (E): HA 4.111 4.111 3.953 0.158 RESID 27 (E): C 179.198 179.198 178.680 0.518 RESID 27 (E): CA 58.826 58.826 58.928 -0.102 RESID 27 (E): CB 29.958 29.958 28.762 1.196 RESID 27 (E): H 7.757 7.757 8.598 -0.841 RESID 28 (C): N 120.060 120.060 117.372 2.688 RESID 28 (C): HA 4.131 4.131 4.365 -0.234 RESID 28 (C): C 176.521 176.521 176.888 -0.367 RESID 28 (C): CA 63.711 63.711 62.763 0.948 RESID 28 (C): CB 26.601 26.601 25.788 0.813 RESID 28 (C): H 8.145 8.145 7.786 0.359 RESID 29 (A): N 122.930 122.930 122.727 0.203 RESID 29 (A): HA 4.210 4.210 3.975 0.235 RESID 29 (A): C 179.659 179.659 178.829 0.830 RESID 29 (A): CA 54.894 54.894 55.242 -0.348 RESID 29 (A): CB 17.701 17.701 17.828 -0.127 RESID 29 (A): H 8.342 8.342 7.862 0.480 RESID 30 (A): N 121.235 121.235 121.100 0.135 RESID 30 (A): HA 4.225 4.225 3.970 0.255 RESID 30 (A): C 180.452 180.452 179.645 0.807 RESID 30 (A): CA 54.960 54.960 54.739 0.221 RESID 30 (A): CB 17.749 17.749 18.024 -0.275 RESID 30 (A): H 7.676 7.676 7.629 0.047 RESID 31 (F): N 121.297 121.297 118.550 2.747 RESID 31 (F): HA 4.341 4.341 4.094 0.247 RESID 31 (F): C 177.355 177.355 177.937 -0.582 RESID 31 (F): CA 61.019 61.019 61.082 -0.063 RESID 31 (F): CB 39.314 39.314 38.396 0.918 RESID 31 (F): H 8.086 8.086 7.905 0.181 RESID 32 (E): N 119.861 119.861 119.737 0.124 RESID 32 (E): HA 3.784 3.784 3.848 -0.064 RESID 32 (E): C 178.906 178.906 179.010 -0.104 RESID 32 (E): CA 59.944 59.944 60.224 -0.280 RESID 32 (E): CB 28.943 28.943 29.510 -0.567 RESID 32 (E): H 8.417 8.417 8.229 0.188 RESID 33 (K): N 118.133 118.133 119.250 -1.117 RESID 33 (K): HA 4.044 4.044 3.971 0.073 RESID 33 (K): C 179.471 179.471 178.890 0.581 RESID 33 (K): CA 59.397 59.397 59.654 -0.257 RESID 33 (K): CB 32.231 32.231 32.279 -0.048 RESID 33 (K): H 7.491 7.491 7.888 -0.397 RESID 34 (E): N 121.763 121.763 120.049 1.714 RESID 34 (E): HA 4.117 4.117 4.018 0.099 RESID 34 (E): C 179.955 179.955 179.234 0.721 RESID 34 (E): CA 59.516 59.516 59.593 -0.077 RESID 34 (E): CB 29.463 29.463 29.584 -0.121 RESID 34 (E): H 7.699 7.699 7.950 -0.251 RESID 35 (I): N 121.167 121.167 119.340 1.827 RESID 35 (I): HA 3.783 3.783 3.678 0.105 RESID 35 (I): C 177.219 177.219 178.122 -0.903 RESID 35 (I): CA 63.961 63.961 64.101 -0.140 RESID 35 (I): CB 37.656 37.656 36.744 0.912 RESID 35 (I): H 8.120 8.120 8.136 -0.016 RESID 36 (A): N 124.132 124.132 123.000 1.132 RESID 36 (A): HA 4.346 4.346 4.259 0.087 RESID 36 (A): C 180.915 180.915 179.774 1.141 RESID 36 (A): CA 55.004 55.004 55.072 -0.068 RESID 36 (A): CB 17.760 17.760 18.226 -0.466 RESID 36 (A): H 8.161 8.161 8.032 0.129 RESID 37 (A): N 121.980 121.980 121.000 0.980 RESID 37 (A): HA 4.190 4.190 4.136 0.054 RESID 37 (A): C 180.126 180.126 179.732 0.394 RESID 37 (A): CA 55.040 55.040 54.826 0.214 RESID 37 (A): CB 17.600 17.600 18.379 -0.779 RESID 37 (A): H 7.887 7.887 8.019 -0.132 RESID 38 (F): N 121.517 121.517 119.114 2.403 RESID 38 (F): HA 4.193 4.193 4.176 0.017 RESID 38 (F): C 177.044 177.044 177.723 -0.679 RESID 38 (F): CA 61.485 61.485 61.644 -0.159 RESID 38 (F): CB 39.077 39.077 39.121 -0.044 RESID 38 (F): H 7.751 7.751 8.357 -0.606 RESID 39 (E): N 118.815 118.815 117.879 0.936 RESID 39 (E): HA 3.638 3.638 3.929 -0.291 RESID 39 (E): C 179.591 179.591 178.821 0.770 RESID 39 (E): CA 60.421 60.421 59.640 0.781 RESID 39 (E): CB 29.862 29.862 29.106 0.756 RESID 39 (E): H 8.746 8.746 8.583 0.163 RESID 40 (S): N 115.384 115.384 115.375 0.009 RESID 40 (S): HA 4.176 4.176 4.204 -0.028 RESID 40 (S): C 177.354 177.354 176.703 0.651 RESID 40 (S): CA 61.771 61.771 61.053 0.718 RESID 40 (S): CB 62.786 62.786 63.003 -0.217 RESID 40 (S): H 8.171 8.171 8.134 0.037 RESID 41 (E): N 123.650 123.650 120.544 3.106 RESID 41 (E): HA 4.073 4.073 4.092 -0.019 RESID 41 (E): C 179.360 179.360 178.727 0.633 RESID 41 (E): CA 59.510 59.510 58.635 0.875 RESID 41 (E): CB 29.521 29.521 30.042 -0.521 RESID 41 (E): H 7.819 7.819 7.926 -0.107 RESID 42 (L): N 119.352 119.352 118.208 1.144 RESID 42 (L): HA 3.767 3.767 3.951 -0.184 RESID 42 (L): C 179.152 179.152 178.507 0.645 RESID 42 (L): CA 56.964 56.964 57.413 -0.449 RESID 42 (L): CB 41.492 41.492 41.841 -0.349 RESID 42 (L): H 7.816 7.816 7.964 -0.148 RESID 43 (Q): N 118.423 118.423 118.720 -0.297 RESID 43 (Q): HA 3.958 3.958 4.102 -0.144 RESID 43 (Q): C 177.081 177.081 176.678 0.403 RESID 43 (Q): CA 58.165 58.165 58.056 0.110 RESID 43 (Q): CB 28.207 28.207 28.181 0.026 RESID 43 (Q): H 7.785 7.785 7.973 -0.188 RESID 44 (A): N 120.300 120.300 120.020 0.280 RESID 44 (A): HA 4.161 4.161 4.109 0.052 RESID 44 (A): C 177.823 177.823 178.298 -0.475 RESID 44 (A): CA 53.156 53.156 53.554 -0.398 RESID 44 (A): CB 18.425 18.425 18.096 0.329 RESID 44 (A): H 7.380 7.380 7.341 0.039 RESID 45 (Y): N 118.887 118.887 118.172 0.715 RESID 45 (Y): HA 4.373 4.373 4.175 0.198 RESID 45 (Y): C 176.018 176.018 176.598 -0.580 RESID 45 (Y): CA 58.749 58.749 59.817 -1.068 RESID 45 (Y): CB 38.797 38.797 38.492 0.305 RESID 45 (Y): H 7.438 7.438 7.065 0.373 RESID 46 (K): N 124.177 124.177 116.507 7.670 RESID 46 (K): HA 4.186 4.186 4.145 0.041 RESID 46 (K): C 176.900 176.900 175.737 1.163 RESID 46 (K): CA 56.718 56.718 56.764 -0.046 RESID 46 (K): CB 32.774 32.774 30.197 2.577 RESID 46 (K): H 7.884 7.884 8.274 -0.390 RESID 47 (G): N 109.590 109.590 107.345 2.245 RESID 47 (G): C 174.029 174.029 174.289 -0.260 RESID 47 (G): CA 45.597 45.597 44.404 1.193 RESID 47 (G): H 7.662 7.662 8.355 -0.693 RESID 48 (K): N 120.521 120.521 121.394 -0.873 RESID 48 (K): HA 3.921 3.921 4.056 -0.135 RESID 48 (K): C 177.262 177.262 176.889 0.373 RESID 48 (K): CA 56.345 56.345 57.330 -0.985 RESID 48 (K): CB 32.878 32.878 31.031 1.847 RESID 48 (K): H 8.049 8.049 8.436 -0.387 RESID 49 (G): N 110.678 110.678 112.556 -1.878 RESID 49 (G): C 173.842 173.842 173.834 0.008 RESID 49 (G): CA 45.585 45.585 45.108 0.477 RESID 49 (G): H 8.604 8.604 8.401 0.203 RESID 50 (N): N 120.298 120.298 116.157 4.141 RESID 50 (N): HA 4.956 4.956 4.492 0.464 RESID 50 (N): C 177.904 177.904 174.118 3.786 RESID 50 (N): CA 51.649 51.649 53.109 -1.460 RESID 50 (N): CB 38.943 38.943 37.045 1.898 RESID 50 (N): H 8.045 8.045 8.271 -0.226 RESID 51 (P): HA 4.272 4.272 4.427 -0.155 RESID 51 (P): C 178.931 178.931 178.527 0.404 RESID 51 (P): CA 65.109 65.109 65.113 -0.004 RESID 51 (P): CB 31.834 31.834 32.106 -0.272 RESID 52 (E): N 119.291 119.291 118.385 0.906 RESID 52 (E): HA 4.059 4.059 4.227 -0.168 RESID 52 (E): C 178.805 178.805 178.216 0.589 RESID 52 (E): CA 59.173 59.173 59.318 -0.145 RESID 52 (E): CB 28.685 28.685 28.287 0.398 RESID 52 (E): H 8.344 8.344 8.885 -0.541 RESID 53 (V): N 120.013 120.013 119.391 0.622 RESID 53 (V): HA 3.502 3.502 3.831 -0.329 RESID 53 (V): C 177.587 177.587 177.474 0.113 RESID 53 (V): CA 65.946 65.946 64.832 1.113 RESID 53 (V): CB 31.475 31.475 30.844 0.631 RESID 53 (V): H 7.304 7.304 7.924 -0.620 RESID 54 (E): N 119.848 119.848 120.900 -1.052 RESID 54 (E): HA 4.048 4.048 4.011 0.037 RESID 54 (E): C 178.910 178.910 178.299 0.611 RESID 54 (E): CA 58.857 58.857 59.784 -0.927 RESID 54 (E): CB 28.699 28.699 28.987 -0.288 RESID 54 (E): H 7.820 7.820 8.247 -0.427 RESID 55 (A): N 121.463 121.463 122.714 -1.251 RESID 55 (A): HA 4.145 4.145 4.212 -0.067 RESID 55 (A): C 180.920 180.920 179.593 1.327 RESID 55 (A): CA 55.259 55.259 54.797 0.462 RESID 55 (A): CB 17.800 17.800 18.538 -0.738 RESID 55 (A): H 7.701 7.701 7.592 0.109 RESID 56 (L): N 120.343 120.343 118.995 1.348 RESID 56 (L): HA 4.145 4.145 3.919 0.226 RESID 56 (L): C 178.721 178.721 179.075 -0.354 RESID 56 (L): CA 57.899 57.899 58.375 -0.476 RESID 56 (L): CB 42.198 42.198 41.421 0.777 RESID 56 (L): H 7.656 7.656 7.540 0.116 RESID 57 (R): N 119.950 119.950 119.151 0.799 RESID 57 (R): HA 3.821 3.821 4.065 -0.244 RESID 57 (R): C 179.667 179.667 178.350 1.317 RESID 57 (R): CA 60.187 60.187 59.153 1.034 RESID 57 (R): CB 29.185 29.185 29.841 -0.656 RESID 57 (R): H 8.350 8.350 8.575 -0.225 RESID 58 (K): N 120.501 120.501 120.063 0.438 RESID 58 (K): HA 4.030 4.030 4.023 0.007 RESID 58 (K): C 179.448 179.448 178.999 0.449 RESID 58 (K): CA 59.578 59.578 60.004 -0.426 RESID 58 (K): CB 32.369 32.369 32.284 0.085 RESID 58 (K): H 7.989 7.989 7.933 0.056 RESID 59 (E): HA 4.144 4.144 4.003 0.141 RESID 59 (E): C 178.877 178.877 178.875 0.002 RESID 59 (E): CA 59.419 59.419 59.386 0.033 RESID 59 (E): CB 29.233 29.233 29.306 -0.073 RESID 59 (E): H 7.891 7.891 8.243 -0.352 RESID 60 (A): N 122.069 122.069 121.861 0.208 RESID 60 (A): HA 3.936 3.936 3.969 -0.033 RESID 60 (A): C 178.379 178.379 179.660 -1.281 RESID 60 (A): CA 54.894 54.894 55.112 -0.218 RESID 60 (A): CB 17.528 17.528 18.080 -0.552 RESID 60 (A): H 8.480 8.480 8.105 0.375 RESID 61 (A): N 121.446 121.446 120.939 0.507 RESID 61 (A): HA 4.145 4.145 3.904 0.241 RESID 61 (A): C 178.579 178.579 179.298 -0.719 RESID 61 (A): CA 55.440 55.440 55.124 0.316 RESID 61 (A): CB 18.166 18.166 18.381 -0.215 RESID 61 (A): H 7.702 7.702 7.995 -0.293 RESID 62 (A): N 119.705 119.705 121.442 -1.737 RESID 62 (A): HA 4.032 4.032 3.963 0.069 RESID 62 (A): C 180.829 180.829 179.641 1.188 RESID 62 (A): CA 54.795 54.795 55.036 -0.242 RESID 62 (A): CB 17.672 17.672 18.201 -0.529 RESID 62 (A): H 7.818 7.818 7.800 0.018 RESID 63 (I): N 121.021 121.021 119.259 1.762 RESID 63 (I): HA 3.851 3.851 3.517 0.334 RESID 63 (I): C 178.076 178.076 177.923 0.153 RESID 63 (I): CA 64.688 64.688 65.698 -1.010 RESID 63 (I): CB 37.955 37.955 37.482 0.473 RESID 63 (I): H 7.876 7.876 8.181 -0.305 RESID 64 (R): N 121.460 121.460 120.145 1.315 RESID 64 (R): HA 3.891 3.891 3.833 0.058 RESID 64 (R): C 178.617 178.617 178.297 0.320 RESID 64 (R): CA 60.327 60.327 60.110 0.217 RESID 64 (R): CB 29.322 29.322 30.072 -0.750 RESID 64 (R): H 8.023 8.023 8.097 -0.074 RESID 65 (D): N 119.343 119.343 119.390 -0.047 RESID 65 (D): HA 4.385 4.385 4.306 0.079 RESID 65 (D): C 178.827 178.827 178.803 0.024 RESID 65 (D): CA 57.313 57.313 57.552 -0.239 RESID 65 (D): CB 40.363 40.363 40.141 0.222 RESID 65 (D): H 8.046 8.046 8.176 -0.130 RESID 66 (E): N 121.291 121.291 119.608 1.683 RESID 66 (E): HA 4.038 4.038 3.628 0.410 RESID 66 (E): C 178.410 178.410 178.722 -0.312 RESID 66 (E): CA 58.893 58.893 59.178 -0.285 RESID 66 (E): CB 29.476 29.476 29.539 -0.063 RESID 66 (E): H 7.931 7.931 8.020 -0.089 RESID 67 (C): N 117.825 117.825 116.385 1.440 RESID 67 (C): HA 4.199 4.199 4.252 -0.053 RESID 67 (C): C 176.095 176.095 177.255 -1.160 RESID 67 (C): CA 61.485 61.485 62.517 -1.032 RESID 67 (C): CB 27.011 27.011 26.243 0.768 RESID 67 (C): H 8.009 8.009 8.153 -0.144 RESID 68 (Q): N 118.847 118.847 117.868 0.979 RESID 68 (Q): HA 4.117 4.117 4.245 -0.128 RESID 68 (Q): C 177.110 177.110 178.157 -1.047 RESID 68 (Q): CA 57.454 57.454 58.423 -0.969 RESID 68 (Q): CB 28.348 28.348 28.589 -0.241 RESID 68 (Q): H 7.906 7.906 7.876 0.030 RESID 69 (A): N 122.260 122.260 121.315 0.945 RESID 69 (A): HA 4.103 4.103 4.261 -0.158 RESID 69 (A): C 178.367 178.367 177.534 0.833 RESID 69 (A): CA 53.682 53.682 53.661 0.021 RESID 69 (A): CB 18.196 18.196 18.561 -0.365 RESID 69 (A): H 7.648 7.648 7.621 0.027 RESID 70 (Y): N 117.039 117.039 116.309 0.730 RESID 70 (Y): HA 4.410 4.410 4.650 -0.240 RESID 70 (Y): C 176.061 176.061 175.619 0.442 RESID 70 (Y): CA 58.456 58.456 57.037 1.419 RESID 70 (Y): CB 38.211 38.211 38.134 0.077 RESID 70 (Y): H 7.541 7.541 7.565 -0.024 RESID 71 (R): N 120.503 120.503 117.300 3.203 RESID 71 (R): HA 4.244 4.244 4.320 -0.076 RESID 71 (R): C 175.759 175.759 176.465 -0.706 RESID 71 (R): CA 56.020 56.020 57.203 -1.183 RESID 71 (R): CB 30.629 30.629 31.405 -0.776 RESID 71 (R): H 7.541 7.541 7.769 -0.228 RESID 72 (H): N 120.119 120.119 117.948 2.171 RESID 72 (H): HA 4.664 4.664 4.516 0.148 RESID 72 (H): C 173.738 173.738 173.988 -0.250 RESID 72 (H): CA 55.393 55.393 56.760 -1.367 RESID 72 (H): CB 29.761 29.761 30.188 -0.427 RESID 72 (H): H 8.126 8.126 8.112 0.014 N HA C CA CB H RESID 4 (W): -2.036 0.064 1.163 -1.784 -0.137 0.671 RESID 5 (A): 0.121 -0.165 0.695 -0.366 0.018 -0.343 RESID 6 (E): -0.461 -0.006 0.554 -0.732 -0.253 -0.683 RESID 7 (F): 0.932 0.077 0.173 -0.591 0.177 -0.010 RESID 8 (K): 0.200 -0.043 0.238 1.106 0.144 -0.175 RESID 9 (Q): 0.809 0.064 0.325 -0.923 -0.629 -0.337 RESID 10 (R): 1.978 0.100 0.028 -0.563 0.557 0.116 RESID 11 (L): 1.160 -0.226 -0.552 -0.473 -0.834 -0.001 RESID 12 (A): -0.422 0.156 1.080 -0.133 -0.552 -0.389 RESID 13 (A): 0.117 0.141 1.131 -0.112 -0.508 -0.369 RESID 14 (I): 3.084 0.167 0.068 0.329 0.466 -0.250 RESID 15 (K): 1.557 0.071 0.057 0.371 -0.125 0.259 RESID 16 (T): -1.146 -0.039 -0.159 -0.451 0.621 -0.158 RESID 17 (R): 0.929 -0.068 -0.494 -0.114 0.422 -0.260 RESID 18 (C): 2.210 -0.513 -0.479 -1.448 -0.387 0.501 RESID 19 (Q): -1.682 -0.166 -1.372 -1.104 -0.761 -0.459 RESID 20 (A): 1.477 0.180 -0.451 -1.170 -0.168 -0.490 RESID 21 (L): 4.723 0.028 0.711 0.531 3.513 -0.663 RESID 22 (G): 5.297 ----- 0.035 1.027 ----- 0.342 RESID 23 (G): -2.508 ----- 0.115 0.326 ----- -0.706 RESID 24 (S): 3.261 -0.049 1.809 0.502 -0.417 0.509 RESID 25 (E): 2.055 -0.216 1.514 0.851 -0.456 0.261 RESID 26 (A): 0.507 -0.167 1.134 1.141 -0.032 0.521 RESID 27 (E): -0.606 0.158 0.518 -0.102 1.196 -0.841 RESID 28 (C): 2.688 -0.234 -0.367 0.948 0.813 0.359 RESID 29 (A): 0.203 0.235 0.830 -0.348 -0.127 0.480 RESID 30 (A): 0.135 0.255 0.807 0.221 -0.275 0.047 RESID 31 (F): 2.747 0.247 -0.582 -0.063 0.918 0.181 RESID 32 (E): 0.124 -0.064 -0.104 -0.280 -0.567 0.188 RESID 33 (K): -1.117 0.073 0.581 -0.257 -0.048 -0.397 RESID 34 (E): 1.714 0.099 0.721 -0.077 -0.121 -0.251 RESID 35 (I): 1.827 0.105 -0.903 -0.140 0.912 -0.016 RESID 36 (A): 1.132 0.087 1.141 -0.068 -0.466 0.129 RESID 37 (A): 0.980 0.054 0.394 0.214 -0.779 -0.132 RESID 38 (F): 2.403 0.017 -0.679 -0.159 -0.044 -0.606 RESID 39 (E): 0.936 -0.291 0.770 0.781 0.756 0.163 RESID 40 (S): 0.009 -0.028 0.651 0.718 -0.217 0.037 RESID 41 (E): 3.106 -0.019 0.633 0.875 -0.521 -0.107 RESID 42 (L): 1.144 -0.184 0.645 -0.449 -0.349 -0.148 RESID 43 (Q): -0.297 -0.144 0.403 0.110 0.026 -0.188 RESID 44 (A): 0.280 0.052 -0.475 -0.398 0.329 0.039 RESID 45 (Y): 0.715 0.198 -0.580 -1.068 0.305 0.373 RESID 46 (K): 7.670 0.041 1.163 -0.046 2.577 -0.390 RESID 47 (G): 2.245 ----- -0.260 1.193 ----- -0.693 RESID 48 (K): -0.873 -0.135 0.373 -0.985 1.847 -0.387 RESID 49 (G): -1.878 ----- 0.008 0.477 ----- 0.203 RESID 50 (N): 4.141 0.464 3.786 -1.460 1.898 -0.226 RESID 51 (P): ----- -0.155 0.404 -0.004 -0.272 ----- RESID 52 (E): 0.906 -0.168 0.589 -0.145 0.398 -0.541 RESID 53 (V): 0.622 -0.329 0.113 1.113 0.631 -0.620 RESID 54 (E): -1.052 0.037 0.611 -0.927 -0.288 -0.427 RESID 55 (A): -1.251 -0.067 1.327 0.462 -0.738 0.109 RESID 56 (L): 1.348 0.226 -0.354 -0.476 0.777 0.116 RESID 57 (R): 0.799 -0.244 1.317 1.034 -0.656 -0.225 RESID 58 (K): 0.438 0.007 0.449 -0.426 0.085 0.056 RESID 59 (E): ----- 0.141 0.002 0.033 -0.073 -0.352 RESID 60 (A): 0.208 -0.033 -1.281 -0.218 -0.552 0.375 RESID 61 (A): 0.507 0.241 -0.719 0.316 -0.215 -0.293 RESID 62 (A): -1.737 0.069 1.188 -0.242 -0.529 0.018 RESID 63 (I): 1.762 0.334 0.153 -1.010 0.473 -0.305 RESID 64 (R): 1.315 0.058 0.320 0.217 -0.750 -0.074 RESID 65 (D): -0.047 0.079 0.024 -0.239 0.222 -0.130 RESID 66 (E): 1.683 0.410 -0.312 -0.285 -0.063 -0.089 RESID 67 (C): 1.440 -0.053 -1.160 -1.032 0.768 -0.144 RESID 68 (Q): 0.979 -0.128 -1.047 -0.969 -0.241 0.030 RESID 69 (A): 0.945 -0.158 0.833 0.021 -0.365 0.027 RESID 70 (Y): 0.730 -0.240 0.442 1.419 0.077 -0.024 RESID 71 (R): 3.203 -0.076 -0.706 -1.183 -0.776 -0.228 RESID 72 (H): 2.171 0.148 -0.250 -1.367 -0.427 0.014 DATA CS_STAT_INFO N RMS: 2.017 ppm Count: 67 Average Difference: -0.993 +/- 1.769 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 74 Average Difference: -0.007 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.874 ppm Count: 70 Average Difference: -0.287 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.793 ppm Count: 70 Average Difference: 0.151 +/- 0.784 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 66 Average Difference: -0.065 +/- 0.833 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 68 Average Difference: 0.103 +/- 0.339 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.594 -0.232 RESID 3 (S): C 176.187 176.187 175.167 1.020 RESID 3 (S): CA 55.064 55.064 57.849 -2.785 RESID 3 (S): CB 61.154 61.154 62.821 -1.667 RESID 4 (W): N 122.487 122.487 124.171 -1.684 RESID 4 (W): HA 4.532 4.532 4.388 0.144 RESID 4 (W): C 177.481 177.481 176.465 1.016 RESID 4 (W): CA 59.541 59.541 60.922 -1.381 RESID 4 (W): CB 29.557 29.557 29.826 -0.269 RESID 4 (W): H 8.287 8.287 7.586 0.701 RESID 5 (A): N 121.306 121.306 121.055 0.251 RESID 5 (A): HA 3.882 3.882 3.952 -0.070 RESID 5 (A): C 180.462 180.462 179.591 0.871 RESID 5 (A): CA 55.398 55.398 55.763 -0.365 RESID 5 (A): CB 18.029 18.029 17.874 0.155 RESID 5 (A): H 8.287 8.287 8.656 -0.369 RESID 6 (E): N 118.841 118.841 119.230 -0.389 RESID 6 (E): HA 4.062 4.062 3.974 0.088 RESID 6 (E): C 179.425 179.425 178.967 0.458 RESID 6 (E): CA 59.242 59.242 60.069 -0.827 RESID 6 (E): CB 29.217 29.217 29.317 -0.101 RESID 6 (E): H 7.805 7.805 8.434 -0.629 RESID 7 (F): N 120.314 120.314 118.761 1.553 RESID 7 (F): HA 4.365 4.365 4.149 0.216 RESID 7 (F): C 178.168 178.168 177.970 0.198 RESID 7 (F): CA 61.400 61.400 61.480 -0.079 RESID 7 (F): CB 39.174 39.174 38.762 0.412 RESID 7 (F): H 7.950 7.950 7.697 0.253 RESID 8 (K): N 119.370 119.370 119.639 -0.269 RESID 8 (K): HA 3.807 3.807 3.743 0.064 RESID 8 (K): C 179.501 179.501 178.712 0.789 RESID 8 (K): CA 60.102 60.102 59.252 0.850 RESID 8 (K): CB 31.793 31.793 31.937 -0.144 RESID 8 (K): H 8.214 8.214 8.325 -0.111 RESID 9 (Q): N 120.219 120.219 119.024 1.195 RESID 9 (Q): HA 4.075 4.075 3.972 0.103 RESID 9 (Q): C 178.818 178.818 178.487 0.331 RESID 9 (Q): CA 58.598 58.598 59.576 -0.978 RESID 9 (Q): CB 28.100 28.100 28.751 -0.651 RESID 9 (Q): H 7.859 7.859 8.114 -0.255 RESID 10 (R): N 122.005 122.005 119.641 2.364 RESID 10 (R): HA 4.053 4.053 3.885 0.168 RESID 10 (R): C 179.057 179.057 178.764 0.293 RESID 10 (R): CA 59.075 59.075 59.532 -0.457 RESID 10 (R): CB 30.535 30.535 29.889 0.646 RESID 10 (R): H 8.135 8.135 8.020 0.115 RESID 11 (L): N 120.796 120.796 120.109 0.687 RESID 11 (L): HA 3.641 3.641 3.884 -0.243 RESID 11 (L): C 177.921 177.921 178.079 -0.158 RESID 11 (L): CA 57.226 57.226 57.837 -0.611 RESID 11 (L): CB 40.604 40.604 41.807 -1.203 RESID 11 (L): H 8.066 8.066 8.116 -0.050 RESID 12 (A): N 121.596 121.596 121.690 -0.094 RESID 12 (A): HA 4.013 4.013 3.858 0.155 RESID 12 (A): C 180.299 180.299 179.164 1.135 RESID 12 (A): CA 55.055 55.055 55.078 -0.023 RESID 12 (A): CB 17.431 17.431 18.050 -0.619 RESID 12 (A): H 7.670 7.670 8.039 -0.368 RESID 13 (A): N 121.486 121.486 121.504 -0.018 RESID 13 (A): HA 4.162 4.162 3.976 0.186 RESID 13 (A): C 180.732 180.732 179.346 1.386 RESID 13 (A): CA 54.881 54.881 54.957 -0.076 RESID 13 (A): CB 17.816 17.816 18.401 -0.585 RESID 13 (A): H 7.601 7.601 7.810 -0.209 RESID 14 (I): N 121.912 121.912 118.462 3.450 RESID 14 (I): HA 3.674 3.674 3.209 0.465 RESID 14 (I): C 177.883 177.883 178.025 -0.142 RESID 14 (I): CA 65.821 65.821 63.666 2.155 RESID 14 (I): CB 38.078 38.078 36.158 1.920 RESID 14 (I): H 7.843 7.843 7.930 -0.087 RESID 15 (K): N 121.705 121.705 120.756 0.949 RESID 15 (K): HA 3.837 3.837 3.973 -0.136 RESID 15 (K): C 178.896 178.896 179.204 -0.308 RESID 15 (K): CA 60.438 60.438 60.377 0.061 RESID 15 (K): CB 32.117 32.117 32.432 -0.315 RESID 15 (K): H 8.439 8.439 8.201 0.238 RESID 16 (T): N 115.218 115.218 116.744 -1.526 RESID 16 (T): HA 3.919 3.919 3.991 -0.072 RESID 16 (T): C 176.872 176.872 177.071 -0.199 RESID 16 (T): CA 66.297 66.297 67.333 -1.036 RESID 16 (T): CB 69.045 69.045 68.685 0.360 RESID 16 (T): H 7.936 7.936 8.217 -0.281 RESID 17 (R): N 122.508 122.508 120.997 1.511 RESID 17 (R): HA 4.019 4.019 4.184 -0.165 RESID 17 (R): C 178.281 178.281 178.802 -0.521 RESID 17 (R): CA 58.970 58.970 58.965 0.005 RESID 17 (R): CB 30.138 30.138 29.714 0.424 RESID 17 (R): H 7.781 7.781 8.325 -0.544 RESID 18 (C): N 119.296 119.296 118.227 1.069 RESID 18 (C): HA 3.474 3.474 4.155 -0.681 RESID 18 (C): C 176.151 176.151 176.762 -0.611 RESID 18 (C): CA 61.355 61.355 61.960 -0.605 RESID 18 (C): CB 26.572 26.572 27.598 -1.026 RESID 18 (C): H 8.158 8.158 8.116 0.042 RESID 19 (Q): N 116.825 116.825 119.265 -2.440 RESID 19 (Q): HA 4.040 4.040 4.222 -0.182 RESID 19 (Q): C 176.178 176.178 177.462 -1.284 RESID 19 (Q): CA 57.379 57.379 58.541 -1.162 RESID 19 (Q): CB 28.284 28.284 29.014 -0.730 RESID 19 (Q): H 7.523 7.523 8.053 -0.530 RESID 20 (A): N 121.265 121.265 119.608 1.657 RESID 20 (A): HA 4.361 4.361 4.317 0.044 RESID 20 (A): C 177.491 177.491 177.866 -0.375 RESID 20 (A): CA 51.870 51.870 52.499 -0.629 RESID 20 (A): CB 19.191 19.191 20.111 -0.920 RESID 20 (A): H 7.322 7.322 7.763 -0.441 RESID 21 (L): N 120.570 120.570 118.624 1.946 RESID 21 (L): HA 4.030 4.030 3.868 0.162 RESID 21 (L): C 177.889 177.889 177.792 0.097 RESID 21 (L): CA 55.960 55.960 54.501 1.459 RESID 21 (L): CB 42.488 42.488 39.530 2.958 RESID 21 (L): H 7.200 7.200 7.820 -0.620 RESID 22 (G): N 109.881 109.881 107.996 1.885 RESID 22 (G): C 174.896 174.896 175.022 -0.126 RESID 22 (G): CA 45.562 45.562 46.169 -0.607 RESID 22 (G): H 8.454 8.454 8.422 0.032 RESID 23 (G): N 107.014 107.014 108.016 -1.002 RESID 23 (G): C 174.347 174.347 173.651 0.696 RESID 23 (G): CA 45.514 45.514 44.835 0.679 RESID 23 (G): H 7.759 7.759 7.918 -0.159 RESID 24 (S): N 116.572 116.572 116.189 0.383 RESID 24 (S): HA 4.519 4.519 4.639 -0.120 RESID 24 (S): C 175.184 175.184 174.207 0.977 RESID 24 (S): CA 57.853 57.853 57.780 0.073 RESID 24 (S): CB 64.487 64.487 65.471 -0.984 RESID 24 (S): H 8.096 8.096 8.096 0.000 RESID 25 (E): N 126.083 126.083 125.372 0.711 RESID 25 (E): HA 3.853 3.853 4.043 -0.190 RESID 25 (E): C 178.773 178.773 177.732 1.041 RESID 25 (E): CA 59.974 59.974 58.764 1.210 RESID 25 (E): CB 29.182 29.182 29.442 -0.260 RESID 25 (E): H 9.042 9.042 8.851 0.191 RESID 26 (A): N 121.614 121.614 123.020 -1.406 RESID 26 (A): HA 4.147 4.147 4.279 -0.132 RESID 26 (A): C 180.987 180.987 179.361 1.626 RESID 26 (A): CA 54.991 54.991 54.337 0.654 RESID 26 (A): CB 18.099 18.099 18.227 -0.128 RESID 26 (A): H 8.514 8.514 8.054 0.460 RESID 27 (E): N 119.564 119.564 120.070 -0.506 RESID 27 (E): HA 4.111 4.111 3.929 0.182 RESID 27 (E): C 179.198 179.198 178.969 0.229 RESID 27 (E): CA 58.826 58.826 59.377 -0.551 RESID 27 (E): CB 29.958 29.958 29.195 0.763 RESID 27 (E): H 7.757 7.757 8.604 -0.847 RESID 28 (C): N 120.060 120.060 116.626 3.434 RESID 28 (C): HA 4.131 4.131 3.957 0.174 RESID 28 (C): C 176.521 176.521 177.105 -0.584 RESID 28 (C): CA 63.711 63.711 62.854 0.857 RESID 28 (C): CB 26.601 26.601 25.952 0.649 RESID 28 (C): H 8.145 8.145 7.926 0.219 RESID 29 (A): N 122.930 122.930 122.859 0.071 RESID 29 (A): HA 4.210 4.210 4.179 0.031 RESID 29 (A): C 179.659 179.659 179.314 0.345 RESID 29 (A): CA 54.894 54.894 55.201 -0.307 RESID 29 (A): CB 17.701 17.701 18.165 -0.464 RESID 29 (A): H 8.342 8.342 7.391 0.951 RESID 30 (A): N 121.235 121.235 121.313 -0.078 RESID 30 (A): HA 4.225 4.225 4.093 0.132 RESID 30 (A): C 180.452 180.452 179.799 0.653 RESID 30 (A): CA 54.960 54.960 55.001 -0.041 RESID 30 (A): CB 17.749 17.749 18.322 -0.573 RESID 30 (A): H 7.676 7.676 8.025 -0.349 RESID 31 (F): N 121.297 121.297 118.430 2.867 RESID 31 (F): HA 4.341 4.341 4.124 0.217 RESID 31 (F): C 177.355 177.355 177.972 -0.617 RESID 31 (F): CA 61.019 61.019 60.288 0.731 RESID 31 (F): CB 39.314 39.314 38.343 0.971 RESID 31 (F): H 8.086 8.086 8.201 -0.115 RESID 32 (E): N 119.861 119.861 119.614 0.247 RESID 32 (E): HA 3.784 3.784 3.881 -0.097 RESID 32 (E): C 178.906 178.906 179.057 -0.151 RESID 32 (E): CA 59.944 59.944 60.356 -0.412 RESID 32 (E): CB 28.943 28.943 29.295 -0.352 RESID 32 (E): H 8.417 8.417 8.327 0.090 RESID 33 (K): N 118.133 118.133 119.531 -1.398 RESID 33 (K): HA 4.044 4.044 3.991 0.053 RESID 33 (K): C 179.471 179.471 178.819 0.652 RESID 33 (K): CA 59.397 59.397 59.611 -0.214 RESID 33 (K): CB 32.231 32.231 32.272 -0.041 RESID 33 (K): H 7.491 7.491 7.996 -0.505 RESID 34 (E): N 121.763 121.763 119.570 2.193 RESID 34 (E): HA 4.117 4.117 3.855 0.262 RESID 34 (E): C 179.955 179.955 178.851 1.104 RESID 34 (E): CA 59.516 59.516 59.596 -0.080 RESID 34 (E): CB 29.463 29.463 29.430 0.033 RESID 34 (E): H 7.699 7.699 7.871 -0.172 RESID 35 (I): N 121.167 121.167 119.220 1.947 RESID 35 (I): HA 3.783 3.783 3.661 0.122 RESID 35 (I): C 177.219 177.219 178.072 -0.853 RESID 35 (I): CA 63.961 63.961 63.986 -0.025 RESID 35 (I): CB 37.656 37.656 36.726 0.930 RESID 35 (I): H 8.120 8.120 8.253 -0.133 RESID 36 (A): N 124.132 124.132 123.266 0.866 RESID 36 (A): HA 4.346 4.346 4.349 -0.003 RESID 36 (A): C 180.915 180.915 179.839 1.076 RESID 36 (A): CA 55.004 55.004 55.058 -0.054 RESID 36 (A): CB 17.760 17.760 18.231 -0.471 RESID 36 (A): H 8.161 8.161 8.116 0.045 RESID 37 (A): N 121.980 121.980 120.903 1.077 RESID 37 (A): HA 4.190 4.190 4.154 0.036 RESID 37 (A): C 180.126 180.126 179.775 0.351 RESID 37 (A): CA 55.040 55.040 54.819 0.221 RESID 37 (A): CB 17.600 17.600 18.387 -0.787 RESID 37 (A): H 7.887 7.887 8.015 -0.128 RESID 38 (F): N 121.517 121.517 119.285 2.232 RESID 38 (F): HA 4.193 4.193 4.289 -0.096 RESID 38 (F): C 177.044 177.044 177.735 -0.691 RESID 38 (F): CA 61.485 61.485 60.880 0.605 RESID 38 (F): CB 39.077 39.077 39.084 -0.007 RESID 38 (F): H 7.751 7.751 8.323 -0.572 RESID 39 (E): N 118.815 118.815 118.163 0.652 RESID 39 (E): HA 3.638 3.638 3.896 -0.258 RESID 39 (E): C 179.591 179.591 178.868 0.723 RESID 39 (E): CA 60.421 60.421 59.624 0.797 RESID 39 (E): CB 29.862 29.862 29.098 0.764 RESID 39 (E): H 8.746 8.746 8.692 0.054 RESID 40 (S): N 115.384 115.384 115.708 -0.324 RESID 40 (S): HA 4.176 4.176 4.186 -0.010 RESID 40 (S): C 177.354 177.354 176.825 0.529 RESID 40 (S): CA 61.771 61.771 61.062 0.709 RESID 40 (S): CB 62.786 62.786 63.005 -0.219 RESID 40 (S): H 8.171 8.171 8.136 0.035 RESID 41 (E): N 123.650 123.650 120.599 3.051 RESID 41 (E): HA 4.073 4.073 4.069 0.004 RESID 41 (E): C 179.360 179.360 178.145 1.215 RESID 41 (E): CA 59.510 59.510 58.450 1.060 RESID 41 (E): CB 29.521 29.521 29.980 -0.459 RESID 41 (E): H 7.819 7.819 7.923 -0.104 RESID 42 (L): N 119.352 119.352 117.555 1.797 RESID 42 (L): HA 3.767 3.767 3.926 -0.159 RESID 42 (L): C 179.152 179.152 178.206 0.946 RESID 42 (L): CA 56.964 56.964 57.069 -0.105 RESID 42 (L): CB 41.492 41.492 42.161 -0.669 RESID 42 (L): H 7.816 7.816 7.870 -0.054 RESID 43 (Q): N 118.423 118.423 117.318 1.105 RESID 43 (Q): HA 3.958 3.958 4.072 -0.114 RESID 43 (Q): C 177.081 177.081 177.046 0.035 RESID 43 (Q): CA 58.165 58.165 57.763 0.402 RESID 43 (Q): CB 28.207 28.207 28.438 -0.231 RESID 43 (Q): H 7.785 7.785 8.037 -0.252 RESID 44 (A): N 120.300 120.300 120.427 -0.127 RESID 44 (A): HA 4.161 4.161 4.221 -0.060 RESID 44 (A): C 177.823 177.823 178.299 -0.476 RESID 44 (A): CA 53.156 53.156 52.961 0.195 RESID 44 (A): CB 18.425 18.425 18.474 -0.049 RESID 44 (A): H 7.380 7.380 7.839 -0.459 RESID 45 (Y): N 118.887 118.887 118.283 0.604 RESID 45 (Y): HA 4.373 4.373 4.161 0.212 RESID 45 (Y): C 176.018 176.018 176.407 -0.389 RESID 45 (Y): CA 58.749 58.749 59.485 -0.736 RESID 45 (Y): CB 38.797 38.797 38.654 0.143 RESID 45 (Y): H 7.438 7.438 7.199 0.239 RESID 46 (K): N 124.177 124.177 116.842 7.335 RESID 46 (K): HA 4.186 4.186 4.002 0.184 RESID 46 (K): C 176.900 176.900 176.777 0.123 RESID 46 (K): CA 56.718 56.718 57.014 -0.296 RESID 46 (K): CB 32.774 32.774 31.168 1.606 RESID 46 (K): H 7.884 7.884 8.703 -0.819 RESID 47 (G): N 109.590 109.590 107.962 1.628 RESID 47 (G): C 174.029 174.029 173.731 0.298 RESID 47 (G): CA 45.597 45.597 44.455 1.142 RESID 47 (G): H 7.662 7.662 8.529 -0.867 RESID 48 (K): N 120.521 120.521 120.955 -0.434 RESID 48 (K): HA 3.921 3.921 3.938 -0.017 RESID 48 (K): C 177.262 177.262 176.819 0.443 RESID 48 (K): CA 56.345 56.345 56.659 -0.314 RESID 48 (K): CB 32.878 32.878 32.074 0.804 RESID 48 (K): H 8.049 8.049 7.639 0.410 RESID 49 (G): N 110.678 110.678 111.346 -0.668 RESID 49 (G): C 173.842 173.842 173.829 0.013 RESID 49 (G): CA 45.585 45.585 45.264 0.321 RESID 49 (G): H 8.604 8.604 8.481 0.123 RESID 50 (N): N 120.298 120.298 118.954 1.344 RESID 50 (N): HA 4.956 4.956 4.984 -0.028 RESID 50 (N): C 177.904 177.904 174.983 2.921 RESID 50 (N): CA 51.649 51.649 51.030 0.619 RESID 50 (N): CB 38.943 38.943 38.825 0.117 RESID 50 (N): H 8.045 8.045 8.300 -0.255 RESID 51 (P): HA 4.272 4.272 4.391 -0.119 RESID 51 (P): C 178.931 178.931 177.862 1.069 RESID 51 (P): CA 65.109 65.109 64.232 0.877 RESID 51 (P): CB 31.834 31.834 31.776 0.057 RESID 52 (E): N 119.291 119.291 119.429 -0.138 RESID 52 (E): HA 4.059 4.059 3.952 0.107 RESID 52 (E): C 178.805 178.805 178.278 0.527 RESID 52 (E): CA 59.173 59.173 59.012 0.161 RESID 52 (E): CB 28.685 28.685 27.898 0.787 RESID 52 (E): H 8.344 8.344 8.566 -0.222 RESID 53 (V): N 120.013 120.013 119.418 0.595 RESID 53 (V): HA 3.502 3.502 4.006 -0.504 RESID 53 (V): C 177.587 177.587 177.813 -0.226 RESID 53 (V): CA 65.946 65.946 65.392 0.554 RESID 53 (V): CB 31.475 31.475 31.101 0.374 RESID 53 (V): H 7.304 7.304 7.568 -0.264 RESID 54 (E): N 119.848 119.848 119.981 -0.133 RESID 54 (E): HA 4.048 4.048 3.991 0.057 RESID 54 (E): C 178.910 178.910 178.706 0.204 RESID 54 (E): CA 58.857 58.857 60.006 -1.149 RESID 54 (E): CB 28.699 28.699 28.802 -0.103 RESID 54 (E): H 7.820 7.820 8.105 -0.285 RESID 55 (A): N 121.463 121.463 121.480 -0.017 RESID 55 (A): HA 4.145 4.145 4.194 -0.049 RESID 55 (A): C 180.920 180.920 180.013 0.907 RESID 55 (A): CA 55.259 55.259 54.831 0.428 RESID 55 (A): CB 17.800 17.800 18.321 -0.521 RESID 55 (A): H 7.701 7.701 7.732 -0.031 RESID 56 (L): N 120.343 120.343 120.104 0.239 RESID 56 (L): HA 4.145 4.145 4.059 0.086 RESID 56 (L): C 178.721 178.721 178.707 0.014 RESID 56 (L): CA 57.899 57.899 58.290 -0.391 RESID 56 (L): CB 42.198 42.198 41.651 0.547 RESID 56 (L): H 7.656 7.656 7.636 0.020 RESID 57 (R): N 119.950 119.950 118.189 1.761 RESID 57 (R): HA 3.821 3.821 3.971 -0.150 RESID 57 (R): C 179.667 179.667 178.491 1.176 RESID 57 (R): CA 60.187 60.187 59.462 0.725 RESID 57 (R): CB 29.185 29.185 29.602 -0.417 RESID 57 (R): H 8.350 8.350 8.805 -0.455 RESID 58 (K): N 120.501 120.501 120.716 -0.215 RESID 58 (K): HA 4.030 4.030 4.011 0.019 RESID 58 (K): C 179.448 179.448 178.891 0.557 RESID 58 (K): CA 59.578 59.578 59.750 -0.172 RESID 58 (K): CB 32.369 32.369 32.258 0.111 RESID 58 (K): H 7.989 7.989 8.231 -0.242 RESID 59 (E): HA 4.144 4.144 3.921 0.223 RESID 59 (E): C 178.877 178.877 178.915 -0.038 RESID 59 (E): CA 59.419 59.419 59.695 -0.276 RESID 59 (E): CB 29.233 29.233 29.549 -0.317 RESID 59 (E): H 7.891 7.891 8.063 -0.172 RESID 60 (A): N 122.069 122.069 121.969 0.100 RESID 60 (A): HA 3.936 3.936 4.033 -0.097 RESID 60 (A): C 178.379 178.379 179.591 -1.212 RESID 60 (A): CA 54.894 54.894 55.187 -0.292 RESID 60 (A): CB 17.528 17.528 18.111 -0.583 RESID 60 (A): H 8.480 8.480 8.136 0.344 RESID 61 (A): N 121.446 121.446 120.913 0.533 RESID 61 (A): HA 4.145 4.145 3.944 0.201 RESID 61 (A): C 178.579 178.579 179.250 -0.671 RESID 61 (A): CA 55.440 55.440 54.863 0.577 RESID 61 (A): CB 18.166 18.166 18.473 -0.307 RESID 61 (A): H 7.702 7.702 7.995 -0.293 RESID 62 (A): N 119.705 119.705 121.638 -1.933 RESID 62 (A): HA 4.032 4.032 4.169 -0.137 RESID 62 (A): C 180.829 180.829 179.623 1.206 RESID 62 (A): CA 54.795 54.795 54.777 0.018 RESID 62 (A): CB 17.672 17.672 18.471 -0.799 RESID 62 (A): H 7.818 7.818 7.832 -0.014 RESID 63 (I): N 121.021 121.021 119.591 1.430 RESID 63 (I): HA 3.851 3.851 4.012 -0.161 RESID 63 (I): C 178.076 178.076 178.088 -0.012 RESID 63 (I): CA 64.688 64.688 65.243 -0.555 RESID 63 (I): CB 37.955 37.955 37.669 0.286 RESID 63 (I): H 7.876 7.876 8.198 -0.322 RESID 64 (R): N 121.460 121.460 120.161 1.299 RESID 64 (R): HA 3.891 3.891 3.931 -0.040 RESID 64 (R): C 178.617 178.617 178.108 0.509 RESID 64 (R): CA 60.327 60.327 59.811 0.516 RESID 64 (R): CB 29.322 29.322 29.895 -0.574 RESID 64 (R): H 8.023 8.023 8.101 -0.078 RESID 65 (D): N 119.343 119.343 119.520 -0.177 RESID 65 (D): HA 4.385 4.385 4.330 0.055 RESID 65 (D): C 178.827 178.827 178.409 0.418 RESID 65 (D): CA 57.313 57.313 57.304 0.009 RESID 65 (D): CB 40.363 40.363 40.271 0.092 RESID 65 (D): H 8.046 8.046 8.018 0.028 RESID 66 (E): N 121.291 121.291 119.785 1.506 RESID 66 (E): HA 4.038 4.038 3.637 0.401 RESID 66 (E): C 178.410 178.410 178.535 -0.125 RESID 66 (E): CA 58.893 58.893 58.823 0.070 RESID 66 (E): CB 29.476 29.476 29.160 0.316 RESID 66 (E): H 7.931 7.931 8.089 -0.158 RESID 67 (C): N 117.825 117.825 118.571 -0.746 RESID 67 (C): HA 4.199 4.199 4.167 0.032 RESID 67 (C): C 176.095 176.095 177.136 -1.041 RESID 67 (C): CA 61.485 61.485 62.662 -1.177 RESID 67 (C): CB 27.011 27.011 26.317 0.694 RESID 67 (C): H 8.009 8.009 8.009 0.000 RESID 68 (Q): N 118.847 118.847 118.050 0.797 RESID 68 (Q): HA 4.117 4.117 4.135 -0.018 RESID 68 (Q): C 177.110 177.110 177.504 -0.394 RESID 68 (Q): CA 57.454 57.454 58.587 -1.133 RESID 68 (Q): CB 28.348 28.348 28.506 -0.158 RESID 68 (Q): H 7.906 7.906 7.824 0.082 RESID 69 (A): N 122.260 122.260 119.440 2.820 RESID 69 (A): HA 4.103 4.103 4.187 -0.084 RESID 69 (A): C 178.367 178.367 178.213 0.154 RESID 69 (A): CA 53.682 53.682 53.554 0.128 RESID 69 (A): CB 18.196 18.196 18.426 -0.230 RESID 69 (A): H 7.648 7.648 7.413 0.235 RESID 70 (Y): N 117.039 117.039 117.417 -0.378 RESID 70 (Y): HA 4.410 4.410 4.515 -0.105 RESID 70 (Y): C 176.061 176.061 177.022 -0.961 RESID 70 (Y): CA 58.456 58.456 58.725 -0.269 RESID 70 (Y): CB 38.211 38.211 39.572 -1.361 RESID 70 (Y): H 7.541 7.541 7.128 0.413 RESID 71 (R): N 120.503 120.503 118.265 2.238 RESID 71 (R): HA 4.244 4.244 4.574 -0.330 RESID 71 (R): C 175.759 175.759 175.520 0.239 RESID 71 (R): CA 56.020 56.020 56.266 -0.246 RESID 71 (R): CB 30.629 30.629 30.927 -0.298 RESID 71 (R): H 7.541 7.541 7.706 -0.165 RESID 72 (H): N 120.119 120.119 115.563 4.556 RESID 72 (H): HA 4.664 4.664 4.591 0.073 RESID 72 (H): C 173.738 173.738 173.116 0.622 RESID 72 (H): CA 55.393 55.393 56.262 -0.869 RESID 72 (H): CB 29.761 29.761 30.002 -0.241 RESID 72 (H): H 8.126 8.126 8.201 -0.075 N HA C CA CB H RESID 4 (W): -1.684 0.144 1.016 -1.381 -0.269 0.701 RESID 5 (A): 0.251 -0.070 0.871 -0.365 0.155 -0.369 RESID 6 (E): -0.389 0.088 0.458 -0.827 -0.101 -0.629 RESID 7 (F): 1.553 0.216 0.198 -0.079 0.412 0.253 RESID 8 (K): -0.269 0.064 0.789 0.850 -0.144 -0.111 RESID 9 (Q): 1.195 0.103 0.331 -0.978 -0.651 -0.255 RESID 10 (R): 2.364 0.168 0.293 -0.457 0.646 0.115 RESID 11 (L): 0.687 -0.243 -0.158 -0.611 -1.203 -0.050 RESID 12 (A): -0.094 0.155 1.135 -0.023 -0.619 -0.368 RESID 13 (A): -0.018 0.186 1.386 -0.076 -0.585 -0.209 RESID 14 (I): 3.450 0.465 -0.142 2.155 1.920 -0.087 RESID 15 (K): 0.949 -0.136 -0.308 0.061 -0.315 0.238 RESID 16 (T): -1.526 -0.072 -0.199 -1.036 0.360 -0.281 RESID 17 (R): 1.511 -0.165 -0.521 0.005 0.424 -0.544 RESID 18 (C): 1.069 -0.681 -0.611 -0.605 -1.026 0.042 RESID 19 (Q): -2.440 -0.182 -1.284 -1.162 -0.730 -0.530 RESID 20 (A): 1.657 0.044 -0.375 -0.629 -0.920 -0.441 RESID 21 (L): 1.946 0.162 0.097 1.459 2.958 -0.620 RESID 22 (G): 1.885 ----- -0.126 -0.607 ----- 0.032 RESID 23 (G): -1.002 ----- 0.696 0.679 ----- -0.159 RESID 24 (S): 0.383 -0.120 0.977 0.073 -0.984 0.000 RESID 25 (E): 0.711 -0.190 1.041 1.210 -0.260 0.191 RESID 26 (A): -1.406 -0.132 1.626 0.654 -0.128 0.460 RESID 27 (E): -0.506 0.182 0.229 -0.551 0.763 -0.847 RESID 28 (C): 3.434 0.174 -0.584 0.857 0.649 0.219 RESID 29 (A): 0.071 0.031 0.345 -0.307 -0.464 0.951 RESID 30 (A): -0.078 0.132 0.653 -0.041 -0.573 -0.349 RESID 31 (F): 2.867 0.217 -0.617 0.731 0.971 -0.115 RESID 32 (E): 0.247 -0.097 -0.151 -0.412 -0.352 0.090 RESID 33 (K): -1.398 0.053 0.652 -0.214 -0.041 -0.505 RESID 34 (E): 2.193 0.262 1.104 -0.080 0.033 -0.172 RESID 35 (I): 1.947 0.122 -0.853 -0.025 0.930 -0.133 RESID 36 (A): 0.866 -0.003 1.076 -0.054 -0.471 0.045 RESID 37 (A): 1.077 0.036 0.351 0.221 -0.787 -0.128 RESID 38 (F): 2.232 -0.096 -0.691 0.605 -0.007 -0.572 RESID 39 (E): 0.652 -0.258 0.723 0.797 0.764 0.054 RESID 40 (S): -0.324 -0.010 0.529 0.709 -0.219 0.035 RESID 41 (E): 3.051 0.004 1.215 1.060 -0.459 -0.104 RESID 42 (L): 1.797 -0.159 0.946 -0.105 -0.669 -0.054 RESID 43 (Q): 1.105 -0.114 0.035 0.402 -0.231 -0.252 RESID 44 (A): -0.127 -0.060 -0.476 0.195 -0.049 -0.459 RESID 45 (Y): 0.604 0.212 -0.389 -0.736 0.143 0.239 RESID 46 (K): 7.335 0.184 0.123 -0.296 1.606 -0.819 RESID 47 (G): 1.628 ----- 0.298 1.142 ----- -0.867 RESID 48 (K): -0.434 -0.017 0.443 -0.314 0.804 0.410 RESID 49 (G): -0.668 ----- 0.013 0.321 ----- 0.123 RESID 50 (N): 1.344 -0.028 2.921 0.619 0.117 -0.255 RESID 51 (P): ----- -0.119 1.069 0.877 0.057 ----- RESID 52 (E): -0.138 0.107 0.527 0.161 0.787 -0.222 RESID 53 (V): 0.595 -0.504 -0.226 0.554 0.374 -0.264 RESID 54 (E): -0.133 0.057 0.204 -1.149 -0.103 -0.285 RESID 55 (A): -0.017 -0.049 0.907 0.428 -0.521 -0.031 RESID 56 (L): 0.239 0.086 0.014 -0.391 0.547 0.020 RESID 57 (R): 1.761 -0.150 1.176 0.725 -0.417 -0.455 RESID 58 (K): -0.215 0.019 0.557 -0.172 0.111 -0.242 RESID 59 (E): ----- 0.223 -0.038 -0.276 -0.317 -0.172 RESID 60 (A): 0.100 -0.097 -1.212 -0.292 -0.583 0.344 RESID 61 (A): 0.533 0.201 -0.671 0.577 -0.307 -0.293 RESID 62 (A): -1.933 -0.137 1.206 0.018 -0.799 -0.014 RESID 63 (I): 1.430 -0.161 -0.012 -0.555 0.286 -0.322 RESID 64 (R): 1.299 -0.040 0.509 0.516 -0.574 -0.078 RESID 65 (D): -0.177 0.055 0.418 0.009 0.092 0.028 RESID 66 (E): 1.506 0.401 -0.125 0.070 0.316 -0.158 RESID 67 (C): -0.746 0.032 -1.041 -1.177 0.694 0.000 RESID 68 (Q): 0.797 -0.018 -0.394 -1.133 -0.158 0.082 RESID 69 (A): 2.820 -0.084 0.154 0.128 -0.230 0.235 RESID 70 (Y): -0.378 -0.105 -0.961 -0.269 -1.361 0.413 RESID 71 (R): 2.238 -0.330 0.239 -0.246 -0.298 -0.165 RESID 72 (H): 4.556 0.073 0.622 -0.869 -0.241 -0.075 DATA CS_STAT_INFO N RMS: 1.776 ppm Count: 67 Average Difference: -0.804 +/- 1.596 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 74 Average Difference: -0.029 +/- 0.210 ppm DATA CS_STAT_INFO C RMS: 0.786 ppm Count: 70 Average Difference: -0.272 +/- 0.743 ppm DATA CS_STAT_INFO CA RMS: 0.763 ppm Count: 70 Average Difference: 0.035 +/- 0.767 ppm DATA CS_STAT_INFO CB RMS: 0.750 ppm Count: 66 Average Difference: 0.044 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 68 Average Difference: 0.114 +/- 0.338 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.261 0.101 RESID 3 (S): C 176.187 176.187 176.225 -0.038 RESID 3 (S): CA 55.064 55.064 61.187 -6.123 RESID 3 (S): CB 61.154 61.154 63.050 -1.896 RESID 4 (W): N 122.487 122.487 123.240 -0.753 RESID 4 (W): HA 4.532 4.532 4.335 0.197 RESID 4 (W): C 177.481 177.481 176.783 0.698 RESID 4 (W): CA 59.541 59.541 60.356 -0.815 RESID 4 (W): CB 29.557 29.557 28.759 0.798 RESID 4 (W): H 8.287 8.287 7.509 0.778 RESID 5 (A): N 121.306 121.306 122.850 -1.544 RESID 5 (A): HA 3.882 3.882 3.567 0.315 RESID 5 (A): C 180.462 180.462 179.848 0.614 RESID 5 (A): CA 55.398 55.398 55.385 0.013 RESID 5 (A): CB 18.029 18.029 17.960 0.069 RESID 5 (A): H 8.287 8.287 8.085 0.202 RESID 6 (E): N 118.841 118.841 119.078 -0.237 RESID 6 (E): HA 4.062 4.062 4.021 0.041 RESID 6 (E): C 179.425 179.425 179.143 0.282 RESID 6 (E): CA 59.242 59.242 59.319 -0.077 RESID 6 (E): CB 29.217 29.217 29.753 -0.536 RESID 6 (E): H 7.805 7.805 7.823 -0.018 RESID 7 (F): N 120.314 120.314 119.067 1.247 RESID 7 (F): HA 4.365 4.365 4.353 0.012 RESID 7 (F): C 178.168 178.168 178.226 -0.058 RESID 7 (F): CA 61.400 61.400 61.708 -0.308 RESID 7 (F): CB 39.174 39.174 39.008 0.166 RESID 7 (F): H 7.950 7.950 7.952 -0.002 RESID 8 (K): N 119.370 119.370 120.168 -0.798 RESID 8 (K): HA 3.807 3.807 4.054 -0.247 RESID 8 (K): C 179.501 179.501 179.047 0.454 RESID 8 (K): CA 60.102 60.102 60.213 -0.111 RESID 8 (K): CB 31.793 31.793 32.301 -0.508 RESID 8 (K): H 8.214 8.214 8.704 -0.490 RESID 9 (Q): N 120.219 120.219 118.983 1.236 RESID 9 (Q): HA 4.075 4.075 4.068 0.007 RESID 9 (Q): C 178.818 178.818 178.799 0.019 RESID 9 (Q): CA 58.598 58.598 58.751 -0.153 RESID 9 (Q): CB 28.100 28.100 28.347 -0.247 RESID 9 (Q): H 7.859 7.859 8.056 -0.197 RESID 10 (R): N 122.005 122.005 119.809 2.196 RESID 10 (R): HA 4.053 4.053 3.989 0.064 RESID 10 (R): C 179.057 179.057 178.831 0.226 RESID 10 (R): CA 59.075 59.075 59.033 0.042 RESID 10 (R): CB 30.535 30.535 29.752 0.783 RESID 10 (R): H 8.135 8.135 8.073 0.062 RESID 11 (L): N 120.796 120.796 120.418 0.378 RESID 11 (L): HA 3.641 3.641 3.896 -0.255 RESID 11 (L): C 177.921 177.921 178.120 -0.199 RESID 11 (L): CA 57.226 57.226 58.380 -1.154 RESID 11 (L): CB 40.604 40.604 41.904 -1.300 RESID 11 (L): H 8.066 8.066 8.260 -0.194 RESID 12 (A): N 121.596 121.596 121.809 -0.213 RESID 12 (A): HA 4.013 4.013 3.944 0.069 RESID 12 (A): C 180.299 180.299 179.312 0.987 RESID 12 (A): CA 55.055 55.055 55.112 -0.057 RESID 12 (A): CB 17.431 17.431 18.145 -0.714 RESID 12 (A): H 7.670 7.670 8.231 -0.561 RESID 13 (A): N 121.486 121.486 121.427 0.059 RESID 13 (A): HA 4.162 4.162 4.045 0.117 RESID 13 (A): C 180.732 180.732 179.637 1.095 RESID 13 (A): CA 54.881 54.881 55.030 -0.149 RESID 13 (A): CB 17.816 17.816 18.311 -0.495 RESID 13 (A): H 7.601 7.601 7.931 -0.330 RESID 14 (I): N 121.912 121.912 118.701 3.211 RESID 14 (I): HA 3.674 3.674 3.473 0.201 RESID 14 (I): C 177.883 177.883 178.127 -0.244 RESID 14 (I): CA 65.821 65.821 65.482 0.339 RESID 14 (I): CB 38.078 38.078 37.472 0.606 RESID 14 (I): H 7.843 7.843 8.048 -0.205 RESID 15 (K): N 121.705 121.705 120.941 0.764 RESID 15 (K): HA 3.837 3.837 4.062 -0.225 RESID 15 (K): C 178.896 178.896 178.915 -0.019 RESID 15 (K): CA 60.438 60.438 60.404 0.034 RESID 15 (K): CB 32.117 32.117 32.448 -0.331 RESID 15 (K): H 8.439 8.439 8.253 0.186 RESID 16 (T): N 115.218 115.218 116.960 -1.742 RESID 16 (T): HA 3.919 3.919 3.955 -0.036 RESID 16 (T): C 176.872 176.872 177.067 -0.195 RESID 16 (T): CA 66.297 66.297 66.935 -0.638 RESID 16 (T): CB 69.045 69.045 68.751 0.294 RESID 16 (T): H 7.936 7.936 8.198 -0.262 RESID 17 (R): N 122.508 122.508 121.528 0.980 RESID 17 (R): HA 4.019 4.019 4.108 -0.089 RESID 17 (R): C 178.281 178.281 178.745 -0.464 RESID 17 (R): CA 58.970 58.970 59.299 -0.329 RESID 17 (R): CB 30.138 30.138 29.992 0.145 RESID 17 (R): H 7.781 7.781 8.192 -0.411 RESID 18 (C): N 119.296 119.296 117.631 1.665 RESID 18 (C): HA 3.474 3.474 4.003 -0.529 RESID 18 (C): C 176.151 176.151 176.450 -0.299 RESID 18 (C): CA 61.355 61.355 61.906 -0.551 RESID 18 (C): CB 26.572 26.572 27.382 -0.810 RESID 18 (C): H 8.158 8.158 8.152 0.006 RESID 19 (Q): N 116.825 116.825 117.623 -0.798 RESID 19 (Q): HA 4.040 4.040 4.237 -0.197 RESID 19 (Q): C 176.178 176.178 177.817 -1.639 RESID 19 (Q): CA 57.379 57.379 58.336 -0.957 RESID 19 (Q): CB 28.284 28.284 29.070 -0.786 RESID 19 (Q): H 7.523 7.523 8.166 -0.643 RESID 20 (A): N 121.265 121.265 120.144 1.121 RESID 20 (A): HA 4.361 4.361 4.208 0.153 RESID 20 (A): C 177.491 177.491 177.722 -0.231 RESID 20 (A): CA 51.870 51.870 52.749 -0.880 RESID 20 (A): CB 19.191 19.191 19.475 -0.284 RESID 20 (A): H 7.322 7.322 7.709 -0.387 RESID 21 (L): N 120.570 120.570 115.469 5.101 RESID 21 (L): HA 4.030 4.030 3.760 0.270 RESID 21 (L): C 177.889 177.889 176.957 0.932 RESID 21 (L): CA 55.960 55.960 55.284 0.676 RESID 21 (L): CB 42.488 42.488 38.890 3.598 RESID 21 (L): H 7.200 7.200 7.440 -0.240 RESID 22 (G): N 109.881 109.881 105.060 4.821 RESID 22 (G): C 174.896 174.896 174.175 0.721 RESID 22 (G): CA 45.562 45.562 44.958 0.604 RESID 22 (G): H 8.454 8.454 7.763 0.691 RESID 23 (G): N 107.014 107.014 108.497 -1.483 RESID 23 (G): C 174.347 174.347 173.941 0.406 RESID 23 (G): CA 45.514 45.514 45.213 0.301 RESID 23 (G): H 7.759 7.759 8.257 -0.498 RESID 24 (S): N 116.572 116.572 113.427 3.145 RESID 24 (S): HA 4.519 4.519 4.603 -0.084 RESID 24 (S): C 175.184 175.184 173.667 1.517 RESID 24 (S): CA 57.853 57.853 57.686 0.167 RESID 24 (S): CB 64.487 64.487 65.136 -0.649 RESID 24 (S): H 8.096 8.096 7.443 0.653 RESID 25 (E): N 126.083 126.083 124.007 2.076 RESID 25 (E): HA 3.853 3.853 4.043 -0.190 RESID 25 (E): C 178.773 178.773 176.909 1.864 RESID 25 (E): CA 59.974 59.974 58.787 1.187 RESID 25 (E): CB 29.182 29.182 29.725 -0.543 RESID 25 (E): H 9.042 9.042 8.718 0.324 RESID 26 (A): N 121.614 121.614 122.591 -0.977 RESID 26 (A): HA 4.147 4.147 4.237 -0.090 RESID 26 (A): C 180.987 180.987 179.312 1.675 RESID 26 (A): CA 54.991 54.991 53.587 1.403 RESID 26 (A): CB 18.099 18.099 18.354 -0.255 RESID 26 (A): H 8.514 8.514 7.921 0.593 RESID 27 (E): N 119.564 119.564 120.372 -0.808 RESID 27 (E): HA 4.111 4.111 4.062 0.049 RESID 27 (E): C 179.198 179.198 178.671 0.527 RESID 27 (E): CA 58.826 58.826 59.077 -0.251 RESID 27 (E): CB 29.958 29.958 28.834 1.125 RESID 27 (E): H 7.757 7.757 8.633 -0.876 RESID 28 (C): N 120.060 120.060 118.973 1.087 RESID 28 (C): HA 4.131 4.131 3.926 0.205 RESID 28 (C): C 176.521 176.521 177.258 -0.737 RESID 28 (C): CA 63.711 63.711 63.773 -0.062 RESID 28 (C): CB 26.601 26.601 26.939 -0.338 RESID 28 (C): H 8.145 8.145 7.615 0.530 RESID 29 (A): N 122.930 122.930 122.045 0.885 RESID 29 (A): HA 4.210 4.210 3.935 0.275 RESID 29 (A): C 179.659 179.659 178.985 0.674 RESID 29 (A): CA 54.894 54.894 55.289 -0.395 RESID 29 (A): CB 17.701 17.701 17.995 -0.294 RESID 29 (A): H 8.342 8.342 7.943 0.399 RESID 30 (A): N 121.235 121.235 121.213 0.022 RESID 30 (A): HA 4.225 4.225 4.055 0.170 RESID 30 (A): C 180.452 180.452 179.787 0.665 RESID 30 (A): CA 54.960 54.960 54.878 0.082 RESID 30 (A): CB 17.749 17.749 18.256 -0.507 RESID 30 (A): H 7.676 7.676 7.728 -0.052 RESID 31 (F): N 121.297 121.297 118.463 2.834 RESID 31 (F): HA 4.341 4.341 4.097 0.244 RESID 31 (F): C 177.355 177.355 177.653 -0.298 RESID 31 (F): CA 61.019 61.019 61.312 -0.293 RESID 31 (F): CB 39.314 39.314 38.529 0.785 RESID 31 (F): H 8.086 8.086 8.300 -0.214 RESID 32 (E): N 119.861 119.861 120.071 -0.210 RESID 32 (E): HA 3.784 3.784 3.972 -0.188 RESID 32 (E): C 178.906 178.906 178.847 0.059 RESID 32 (E): CA 59.944 59.944 59.156 0.788 RESID 32 (E): CB 28.943 28.943 29.066 -0.123 RESID 32 (E): H 8.417 8.417 8.221 0.196 RESID 33 (K): N 118.133 118.133 119.402 -1.269 RESID 33 (K): HA 4.044 4.044 3.966 0.078 RESID 33 (K): C 179.471 179.471 179.068 0.403 RESID 33 (K): CA 59.397 59.397 59.987 -0.590 RESID 33 (K): CB 32.231 32.231 32.346 -0.115 RESID 33 (K): H 7.491 7.491 7.870 -0.379 RESID 34 (E): N 121.763 121.763 119.686 2.077 RESID 34 (E): HA 4.117 4.117 3.974 0.143 RESID 34 (E): C 179.955 179.955 179.184 0.771 RESID 34 (E): CA 59.516 59.516 59.204 0.312 RESID 34 (E): CB 29.463 29.463 29.203 0.259 RESID 34 (E): H 7.699 7.699 7.857 -0.158 RESID 35 (I): N 121.167 121.167 119.212 1.955 RESID 35 (I): HA 3.783 3.783 3.668 0.115 RESID 35 (I): C 177.219 177.219 178.155 -0.936 RESID 35 (I): CA 63.961 63.961 63.942 0.019 RESID 35 (I): CB 37.656 37.656 36.624 1.032 RESID 35 (I): H 8.120 8.120 8.095 0.025 RESID 36 (A): N 124.132 124.132 123.120 1.012 RESID 36 (A): HA 4.346 4.346 4.279 0.067 RESID 36 (A): C 180.915 180.915 179.779 1.136 RESID 36 (A): CA 55.004 55.004 55.094 -0.090 RESID 36 (A): CB 17.760 17.760 18.221 -0.461 RESID 36 (A): H 8.161 8.161 8.061 0.100 RESID 37 (A): N 121.980 121.980 120.916 1.064 RESID 37 (A): HA 4.190 4.190 4.158 0.032 RESID 37 (A): C 180.126 180.126 179.769 0.357 RESID 37 (A): CA 55.040 55.040 54.835 0.205 RESID 37 (A): CB 17.600 17.600 18.363 -0.763 RESID 37 (A): H 7.887 7.887 8.020 -0.133 RESID 38 (F): N 121.517 121.517 119.581 1.936 RESID 38 (F): HA 4.193 4.193 4.325 -0.132 RESID 38 (F): C 177.044 177.044 177.759 -0.715 RESID 38 (F): CA 61.485 61.485 61.056 0.429 RESID 38 (F): CB 39.077 39.077 38.978 0.098 RESID 38 (F): H 7.751 7.751 8.233 -0.482 RESID 39 (E): N 118.815 118.815 118.098 0.717 RESID 39 (E): HA 3.638 3.638 3.929 -0.291 RESID 39 (E): C 179.591 179.591 178.946 0.645 RESID 39 (E): CA 60.421 60.421 59.694 0.727 RESID 39 (E): CB 29.862 29.862 29.167 0.695 RESID 39 (E): H 8.746 8.746 8.630 0.116 RESID 40 (S): N 115.384 115.384 115.579 -0.195 RESID 40 (S): HA 4.176 4.176 4.257 -0.081 RESID 40 (S): C 177.354 177.354 176.536 0.818 RESID 40 (S): CA 61.771 61.771 61.243 0.528 RESID 40 (S): CB 62.786 62.786 62.877 -0.091 RESID 40 (S): H 8.171 8.171 8.136 0.035 RESID 41 (E): N 123.650 123.650 120.066 3.584 RESID 41 (E): HA 4.073 4.073 4.101 -0.028 RESID 41 (E): C 179.360 179.360 178.419 0.941 RESID 41 (E): CA 59.510 59.510 58.457 1.053 RESID 41 (E): CB 29.521 29.521 30.073 -0.552 RESID 41 (E): H 7.819 7.819 7.944 -0.125 RESID 42 (L): N 119.352 119.352 117.804 1.548 RESID 42 (L): HA 3.767 3.767 4.015 -0.248 RESID 42 (L): C 179.152 179.152 178.228 0.924 RESID 42 (L): CA 56.964 56.964 57.161 -0.197 RESID 42 (L): CB 41.492 41.492 42.175 -0.683 RESID 42 (L): H 7.816 7.816 7.917 -0.101 RESID 43 (Q): N 118.423 118.423 117.259 1.164 RESID 43 (Q): HA 3.958 3.958 4.042 -0.084 RESID 43 (Q): C 177.081 177.081 177.140 -0.059 RESID 43 (Q): CA 58.165 58.165 57.713 0.452 RESID 43 (Q): CB 28.207 28.207 28.505 -0.298 RESID 43 (Q): H 7.785 7.785 7.989 -0.204 RESID 44 (A): N 120.300 120.300 119.860 0.440 RESID 44 (A): HA 4.161 4.161 4.194 -0.033 RESID 44 (A): C 177.823 177.823 178.245 -0.422 RESID 44 (A): CA 53.156 53.156 52.611 0.545 RESID 44 (A): CB 18.425 18.425 18.601 -0.176 RESID 44 (A): H 7.380 7.380 7.669 -0.289 RESID 45 (Y): N 118.887 118.887 118.497 0.390 RESID 45 (Y): HA 4.373 4.373 4.052 0.321 RESID 45 (Y): C 176.018 176.018 177.019 -1.001 RESID 45 (Y): CA 58.749 58.749 60.923 -2.174 RESID 45 (Y): CB 38.797 38.797 38.537 0.260 RESID 45 (Y): H 7.438 7.438 7.412 0.026 RESID 46 (K): N 124.177 124.177 114.080 10.097 RESID 46 (K): HA 4.186 4.186 4.330 -0.144 RESID 46 (K): C 176.900 176.900 177.029 -0.129 RESID 46 (K): CA 56.718 56.718 56.599 0.119 RESID 46 (K): CB 32.774 32.774 33.743 -0.969 RESID 46 (K): H 7.884 7.884 8.129 -0.245 RESID 47 (G): N 109.590 109.590 107.445 2.145 RESID 47 (G): C 174.029 174.029 175.723 -1.694 RESID 47 (G): CA 45.597 45.597 46.086 -0.488 RESID 47 (G): H 7.662 7.662 8.303 -0.641 RESID 48 (K): N 120.521 120.521 123.629 -3.108 RESID 48 (K): HA 3.921 3.921 4.115 -0.194 RESID 48 (K): C 177.262 177.262 177.340 -0.078 RESID 48 (K): CA 56.345 56.345 58.526 -2.181 RESID 48 (K): CB 32.878 32.878 32.329 0.549 RESID 48 (K): H 8.049 8.049 7.837 0.212 RESID 49 (G): N 110.678 110.678 105.333 5.345 RESID 49 (G): C 173.842 173.842 173.239 0.603 RESID 49 (G): CA 45.585 45.585 44.530 1.055 RESID 49 (G): H 8.604 8.604 8.112 0.492 RESID 50 (N): N 120.298 120.298 118.637 1.661 RESID 50 (N): HA 4.956 4.956 5.146 -0.190 RESID 50 (N): C 177.904 177.904 173.926 3.978 RESID 50 (N): CA 51.649 51.649 51.193 0.456 RESID 50 (N): CB 38.943 38.943 39.230 -0.287 RESID 50 (N): H 8.045 8.045 7.532 0.513 RESID 51 (P): HA 4.272 4.272 4.309 -0.037 RESID 51 (P): C 178.931 178.931 177.812 1.119 RESID 51 (P): CA 65.109 65.109 64.389 0.720 RESID 51 (P): CB 31.834 31.834 32.081 -0.247 RESID 52 (E): N 119.291 119.291 119.308 -0.017 RESID 52 (E): HA 4.059 4.059 3.666 0.393 RESID 52 (E): C 178.805 178.805 177.691 1.114 RESID 52 (E): CA 59.173 59.173 58.451 0.722 RESID 52 (E): CB 28.685 28.685 28.143 0.542 RESID 52 (E): H 8.344 8.344 8.809 -0.465 RESID 53 (V): N 120.013 120.013 119.597 0.416 RESID 53 (V): HA 3.502 3.502 3.333 0.169 RESID 53 (V): C 177.587 177.587 177.512 0.075 RESID 53 (V): CA 65.946 65.946 65.017 0.929 RESID 53 (V): CB 31.475 31.475 31.223 0.253 RESID 53 (V): H 7.304 7.304 7.247 0.057 RESID 54 (E): N 119.848 119.848 119.790 0.058 RESID 54 (E): HA 4.048 4.048 3.825 0.223 RESID 54 (E): C 178.910 178.910 178.389 0.521 RESID 54 (E): CA 58.857 58.857 59.796 -0.939 RESID 54 (E): CB 28.699 28.699 28.786 -0.087 RESID 54 (E): H 7.820 7.820 7.601 0.219 RESID 55 (A): N 121.463 121.463 121.287 0.176 RESID 55 (A): HA 4.145 4.145 4.103 0.042 RESID 55 (A): C 180.920 180.920 179.964 0.956 RESID 55 (A): CA 55.259 55.259 54.772 0.487 RESID 55 (A): CB 17.800 17.800 18.190 -0.390 RESID 55 (A): H 7.701 7.701 7.536 0.165 RESID 56 (L): N 120.343 120.343 119.096 1.247 RESID 56 (L): HA 4.145 4.145 4.065 0.080 RESID 56 (L): C 178.721 178.721 179.036 -0.315 RESID 56 (L): CA 57.899 57.899 57.831 0.068 RESID 56 (L): CB 42.198 42.198 41.587 0.611 RESID 56 (L): H 7.656 7.656 7.178 0.478 RESID 57 (R): N 119.950 119.950 119.675 0.275 RESID 57 (R): HA 3.821 3.821 4.008 -0.187 RESID 57 (R): C 179.667 179.667 178.412 1.255 RESID 57 (R): CA 60.187 60.187 59.318 0.869 RESID 57 (R): CB 29.185 29.185 29.830 -0.645 RESID 57 (R): H 8.350 8.350 8.440 -0.090 RESID 58 (K): N 120.501 120.501 119.937 0.564 RESID 58 (K): HA 4.030 4.030 4.061 -0.031 RESID 58 (K): C 179.448 179.448 178.919 0.529 RESID 58 (K): CA 59.578 59.578 59.427 0.151 RESID 58 (K): CB 32.369 32.369 32.160 0.209 RESID 58 (K): H 7.989 7.989 8.031 -0.042 RESID 59 (E): HA 4.144 4.144 3.997 0.147 RESID 59 (E): C 178.877 178.877 178.918 -0.041 RESID 59 (E): CA 59.419 59.419 59.722 -0.303 RESID 59 (E): CB 29.233 29.233 29.657 -0.424 RESID 59 (E): H 7.891 7.891 8.141 -0.250 RESID 60 (A): N 122.069 122.069 121.827 0.242 RESID 60 (A): HA 3.936 3.936 4.076 -0.140 RESID 60 (A): C 178.379 178.379 179.649 -1.270 RESID 60 (A): CA 54.894 54.894 55.205 -0.311 RESID 60 (A): CB 17.528 17.528 18.156 -0.628 RESID 60 (A): H 8.480 8.480 8.276 0.204 RESID 61 (A): N 121.446 121.446 121.119 0.327 RESID 61 (A): HA 4.145 4.145 3.908 0.237 RESID 61 (A): C 178.579 178.579 179.242 -0.663 RESID 61 (A): CA 55.440 55.440 54.982 0.458 RESID 61 (A): CB 18.166 18.166 18.412 -0.246 RESID 61 (A): H 7.702 7.702 7.918 -0.216 RESID 62 (A): N 119.705 119.705 121.678 -1.973 RESID 62 (A): HA 4.032 4.032 4.014 0.018 RESID 62 (A): C 180.829 180.829 179.720 1.109 RESID 62 (A): CA 54.795 54.795 54.903 -0.108 RESID 62 (A): CB 17.672 17.672 18.491 -0.819 RESID 62 (A): H 7.818 7.818 7.858 -0.040 RESID 63 (I): N 121.021 121.021 119.463 1.558 RESID 63 (I): HA 3.851 3.851 3.596 0.255 RESID 63 (I): C 178.076 178.076 177.694 0.382 RESID 63 (I): CA 64.688 64.688 65.794 -1.107 RESID 63 (I): CB 37.955 37.955 37.646 0.309 RESID 63 (I): H 7.876 7.876 8.132 -0.256 RESID 64 (R): N 121.460 121.460 120.927 0.533 RESID 64 (R): HA 3.891 3.891 4.026 -0.135 RESID 64 (R): C 178.617 178.617 178.332 0.285 RESID 64 (R): CA 60.327 60.327 59.291 1.036 RESID 64 (R): CB 29.322 29.322 29.539 -0.217 RESID 64 (R): H 8.023 8.023 8.147 -0.124 RESID 65 (D): N 119.343 119.343 119.401 -0.058 RESID 65 (D): HA 4.385 4.385 4.348 0.037 RESID 65 (D): C 178.827 178.827 178.722 0.105 RESID 65 (D): CA 57.313 57.313 57.626 -0.313 RESID 65 (D): CB 40.363 40.363 40.354 0.009 RESID 65 (D): H 8.046 8.046 8.126 -0.080 RESID 66 (E): N 121.291 121.291 119.874 1.417 RESID 66 (E): HA 4.038 4.038 3.870 0.168 RESID 66 (E): C 178.410 178.410 178.477 -0.067 RESID 66 (E): CA 58.893 58.893 59.284 -0.391 RESID 66 (E): CB 29.476 29.476 29.376 0.100 RESID 66 (E): H 7.931 7.931 7.889 0.042 RESID 67 (C): N 117.825 117.825 117.516 0.309 RESID 67 (C): HA 4.199 4.199 3.435 0.764 RESID 67 (C): C 176.095 176.095 176.957 -0.862 RESID 67 (C): CA 61.485 61.485 63.253 -1.768 RESID 67 (C): CB 27.011 27.011 27.445 -0.434 RESID 67 (C): H 8.009 8.009 8.091 -0.082 RESID 68 (Q): N 118.847 118.847 117.634 1.213 RESID 68 (Q): HA 4.117 4.117 4.106 0.011 RESID 68 (Q): C 177.110 177.110 177.970 -0.860 RESID 68 (Q): CA 57.454 57.454 58.483 -1.029 RESID 68 (Q): CB 28.348 28.348 28.506 -0.158 RESID 68 (Q): H 7.906 7.906 7.902 0.004 RESID 69 (A): N 122.260 122.260 121.636 0.624 RESID 69 (A): HA 4.103 4.103 4.170 -0.066 RESID 69 (A): C 178.367 178.367 179.623 -1.256 RESID 69 (A): CA 53.682 53.682 54.115 -0.433 RESID 69 (A): CB 18.196 18.196 18.144 0.052 RESID 69 (A): H 7.648 7.648 7.687 -0.039 RESID 70 (Y): N 117.039 117.039 118.061 -1.022 RESID 70 (Y): HA 4.410 4.410 4.279 0.131 RESID 70 (Y): C 176.061 176.061 176.534 -0.473 RESID 70 (Y): CA 58.456 58.456 59.325 -0.869 RESID 70 (Y): CB 38.211 38.211 38.693 -0.482 RESID 70 (Y): H 7.541 7.541 7.403 0.138 RESID 71 (R): N 120.503 120.503 116.535 3.968 RESID 71 (R): HA 4.244 4.244 4.430 -0.186 RESID 71 (R): C 175.759 175.759 175.081 0.678 RESID 71 (R): CA 56.020 56.020 56.333 -0.313 RESID 71 (R): CB 30.629 30.629 28.725 1.904 RESID 71 (R): H 7.541 7.541 7.581 -0.040 RESID 72 (H): N 120.119 120.119 119.254 0.865 RESID 72 (H): HA 4.664 4.664 4.604 0.060 RESID 72 (H): C 173.738 173.738 172.581 1.157 RESID 72 (H): CA 55.393 55.393 56.714 -1.321 RESID 72 (H): CB 29.761 29.761 29.929 -0.168 RESID 72 (H): H 8.126 8.126 8.679 -0.553 N HA C CA CB H RESID 4 (W): -0.753 0.197 0.698 -0.815 0.798 0.778 RESID 5 (A): -1.544 0.315 0.614 0.013 0.069 0.202 RESID 6 (E): -0.237 0.041 0.282 -0.077 -0.536 -0.018 RESID 7 (F): 1.247 0.012 -0.058 -0.308 0.166 -0.002 RESID 8 (K): -0.798 -0.247 0.454 -0.111 -0.508 -0.490 RESID 9 (Q): 1.236 0.007 0.019 -0.153 -0.247 -0.197 RESID 10 (R): 2.196 0.064 0.226 0.042 0.783 0.062 RESID 11 (L): 0.378 -0.255 -0.199 -1.154 -1.300 -0.194 RESID 12 (A): -0.213 0.069 0.987 -0.057 -0.714 -0.561 RESID 13 (A): 0.059 0.117 1.095 -0.149 -0.495 -0.330 RESID 14 (I): 3.211 0.201 -0.244 0.339 0.606 -0.205 RESID 15 (K): 0.764 -0.225 -0.019 0.034 -0.331 0.186 RESID 16 (T): -1.742 -0.036 -0.195 -0.638 0.294 -0.262 RESID 17 (R): 0.980 -0.089 -0.464 -0.329 0.145 -0.411 RESID 18 (C): 1.665 -0.529 -0.299 -0.551 -0.810 0.006 RESID 19 (Q): -0.798 -0.197 -1.639 -0.957 -0.786 -0.643 RESID 20 (A): 1.121 0.153 -0.231 -0.880 -0.284 -0.387 RESID 21 (L): 5.101 0.270 0.932 0.676 3.598 -0.240 RESID 22 (G): 4.821 ----- 0.721 0.604 ----- 0.691 RESID 23 (G): -1.483 ----- 0.406 0.301 ----- -0.498 RESID 24 (S): 3.145 -0.084 1.517 0.167 -0.649 0.653 RESID 25 (E): 2.076 -0.190 1.864 1.187 -0.543 0.324 RESID 26 (A): -0.977 -0.090 1.675 1.403 -0.255 0.593 RESID 27 (E): -0.808 0.049 0.527 -0.251 1.125 -0.876 RESID 28 (C): 1.087 0.205 -0.737 -0.062 -0.338 0.530 RESID 29 (A): 0.885 0.275 0.674 -0.395 -0.294 0.399 RESID 30 (A): 0.022 0.170 0.665 0.082 -0.507 -0.052 RESID 31 (F): 2.834 0.244 -0.298 -0.293 0.785 -0.214 RESID 32 (E): -0.210 -0.188 0.059 0.788 -0.123 0.196 RESID 33 (K): -1.269 0.078 0.403 -0.590 -0.115 -0.379 RESID 34 (E): 2.077 0.143 0.771 0.312 0.259 -0.158 RESID 35 (I): 1.955 0.115 -0.936 0.019 1.032 0.025 RESID 36 (A): 1.012 0.067 1.136 -0.090 -0.461 0.100 RESID 37 (A): 1.064 0.032 0.357 0.205 -0.763 -0.133 RESID 38 (F): 1.936 -0.132 -0.715 0.429 0.098 -0.482 RESID 39 (E): 0.717 -0.291 0.645 0.727 0.695 0.116 RESID 40 (S): -0.195 -0.081 0.818 0.528 -0.091 0.035 RESID 41 (E): 3.584 -0.028 0.941 1.053 -0.552 -0.125 RESID 42 (L): 1.548 -0.248 0.924 -0.197 -0.683 -0.101 RESID 43 (Q): 1.164 -0.084 -0.059 0.452 -0.298 -0.204 RESID 44 (A): 0.440 -0.033 -0.422 0.545 -0.176 -0.289 RESID 45 (Y): 0.390 0.321 -1.001 -2.174 0.260 0.026 RESID 46 (K): 10.097 -0.144 -0.129 0.119 -0.969 -0.245 RESID 47 (G): 2.145 ----- -1.694 -0.488 ----- -0.641 RESID 48 (K): -3.108 -0.194 -0.078 -2.181 0.549 0.212 RESID 49 (G): 5.345 ----- 0.603 1.055 ----- 0.492 RESID 50 (N): 1.661 -0.190 3.978 0.456 -0.287 0.513 RESID 51 (P): ----- -0.037 1.119 0.720 -0.247 ----- RESID 52 (E): -0.017 0.393 1.114 0.722 0.542 -0.465 RESID 53 (V): 0.416 0.169 0.075 0.929 0.253 0.057 RESID 54 (E): 0.058 0.223 0.521 -0.939 -0.087 0.219 RESID 55 (A): 0.176 0.042 0.956 0.487 -0.390 0.165 RESID 56 (L): 1.247 0.080 -0.315 0.068 0.611 0.478 RESID 57 (R): 0.275 -0.187 1.255 0.869 -0.645 -0.090 RESID 58 (K): 0.564 -0.031 0.529 0.151 0.209 -0.042 RESID 59 (E): ----- 0.147 -0.041 -0.303 -0.424 -0.250 RESID 60 (A): 0.242 -0.140 -1.270 -0.311 -0.628 0.204 RESID 61 (A): 0.327 0.237 -0.663 0.458 -0.246 -0.216 RESID 62 (A): -1.973 0.018 1.109 -0.108 -0.819 -0.040 RESID 63 (I): 1.558 0.255 0.382 -1.107 0.309 -0.256 RESID 64 (R): 0.533 -0.135 0.285 1.036 -0.217 -0.124 RESID 65 (D): -0.058 0.037 0.105 -0.313 0.009 -0.080 RESID 66 (E): 1.417 0.168 -0.067 -0.391 0.100 0.042 RESID 67 (C): 0.309 0.764 -0.862 -1.768 -0.434 -0.082 RESID 68 (Q): 1.213 0.011 -0.860 -1.029 -0.158 0.004 RESID 69 (A): 0.624 -0.066 -1.256 -0.433 0.052 -0.039 RESID 70 (Y): -1.022 0.131 -0.473 -0.869 -0.482 0.138 RESID 71 (R): 3.968 -0.186 0.678 -0.313 1.904 -0.040 RESID 72 (H): 0.865 0.060 1.157 -1.321 -0.168 -0.553 DATA CS_STAT_INFO N RMS: 2.184 ppm Count: 67 Average Difference: -0.963 +/- 1.975 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 74 Average Difference: -0.020 +/- 0.218 ppm DATA CS_STAT_INFO C RMS: 0.921 ppm Count: 70 Average Difference: -0.257 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.038 ppm Count: 70 Average Difference: 0.161 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 0.755 ppm Count: 66 Average Difference: 0.071 +/- 0.758 ppm DATA CS_STAT_INFO HN RMS: 0.342 ppm Count: 68 Average Difference: 0.047 +/- 0.341 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.557 -0.195 RESID 3 (S): C 176.187 176.187 176.170 0.017 RESID 3 (S): CA 55.064 55.064 59.828 -4.764 RESID 3 (S): CB 61.154 61.154 63.456 -2.302 RESID 4 (W): N 122.487 122.487 123.711 -1.224 RESID 4 (W): HA 4.532 4.532 4.547 -0.015 RESID 4 (W): C 177.481 177.481 176.727 0.754 RESID 4 (W): CA 59.541 59.541 59.638 -0.097 RESID 4 (W): CB 29.557 29.557 29.719 -0.162 RESID 4 (W): H 8.287 8.287 7.885 0.402 RESID 5 (A): N 121.306 121.306 122.419 -1.113 RESID 5 (A): HA 3.882 3.882 4.008 -0.126 RESID 5 (A): C 180.462 180.462 179.664 0.798 RESID 5 (A): CA 55.398 55.398 55.477 -0.079 RESID 5 (A): CB 18.029 18.029 18.138 -0.109 RESID 5 (A): H 8.287 8.287 8.371 -0.084 RESID 6 (E): N 118.841 118.841 118.672 0.169 RESID 6 (E): HA 4.062 4.062 3.993 0.069 RESID 6 (E): C 179.425 179.425 179.126 0.299 RESID 6 (E): CA 59.242 59.242 59.530 -0.288 RESID 6 (E): CB 29.217 29.217 29.549 -0.332 RESID 6 (E): H 7.805 7.805 7.860 -0.055 RESID 7 (F): N 120.314 120.314 118.896 1.418 RESID 7 (F): HA 4.365 4.365 4.218 0.147 RESID 7 (F): C 178.168 178.168 177.759 0.409 RESID 7 (F): CA 61.400 61.400 61.625 -0.225 RESID 7 (F): CB 39.174 39.174 38.684 0.490 RESID 7 (F): H 7.950 7.950 7.663 0.287 RESID 8 (K): N 119.370 119.370 119.801 -0.431 RESID 8 (K): HA 3.807 3.807 3.696 0.111 RESID 8 (K): C 179.501 179.501 178.850 0.651 RESID 8 (K): CA 60.102 60.102 59.640 0.462 RESID 8 (K): CB 31.793 31.793 32.074 -0.281 RESID 8 (K): H 8.214 8.214 8.143 0.071 RESID 9 (Q): N 120.219 120.219 118.704 1.515 RESID 9 (Q): HA 4.075 4.075 3.985 0.090 RESID 9 (Q): C 178.818 178.818 178.749 0.069 RESID 9 (Q): CA 58.598 58.598 59.255 -0.657 RESID 9 (Q): CB 28.100 28.100 28.692 -0.592 RESID 9 (Q): H 7.859 7.859 7.984 -0.125 RESID 10 (R): N 122.005 122.005 119.342 2.663 RESID 10 (R): HA 4.053 4.053 4.050 0.003 RESID 10 (R): C 179.057 179.057 178.741 0.316 RESID 10 (R): CA 59.075 59.075 57.565 1.510 RESID 10 (R): CB 30.535 30.535 29.319 1.216 RESID 10 (R): H 8.135 8.135 8.003 0.132 RESID 11 (L): N 120.796 120.796 120.238 0.558 RESID 11 (L): HA 3.641 3.641 3.923 -0.282 RESID 11 (L): C 177.921 177.921 178.710 -0.789 RESID 11 (L): CA 57.226 57.226 58.047 -0.821 RESID 11 (L): CB 40.604 40.604 41.656 -1.052 RESID 11 (L): H 8.066 8.066 8.159 -0.093 RESID 12 (A): N 121.596 121.596 121.926 -0.330 RESID 12 (A): HA 4.013 4.013 3.934 0.079 RESID 12 (A): C 180.299 180.299 179.079 1.220 RESID 12 (A): CA 55.055 55.055 55.121 -0.066 RESID 12 (A): CB 17.431 17.431 18.039 -0.608 RESID 12 (A): H 7.670 7.670 8.412 -0.742 RESID 13 (A): N 121.486 121.486 121.474 0.012 RESID 13 (A): HA 4.162 4.162 4.022 0.140 RESID 13 (A): C 180.732 180.732 179.542 1.190 RESID 13 (A): CA 54.881 54.881 54.889 -0.008 RESID 13 (A): CB 17.816 17.816 18.341 -0.525 RESID 13 (A): H 7.601 7.601 7.861 -0.260 RESID 14 (I): N 121.912 121.912 118.351 3.561 RESID 14 (I): HA 3.674 3.674 3.060 0.614 RESID 14 (I): C 177.883 177.883 177.658 0.225 RESID 14 (I): CA 65.821 65.821 65.219 0.602 RESID 14 (I): CB 38.078 38.078 37.615 0.463 RESID 14 (I): H 7.843 7.843 8.018 -0.175 RESID 15 (K): N 121.705 121.705 119.986 1.719 RESID 15 (K): HA 3.837 3.837 3.775 0.062 RESID 15 (K): C 178.896 178.896 178.715 0.181 RESID 15 (K): CA 60.438 60.438 59.946 0.492 RESID 15 (K): CB 32.117 32.117 32.228 -0.111 RESID 15 (K): H 8.439 8.439 8.017 0.422 RESID 16 (T): N 115.218 115.218 116.419 -1.201 RESID 16 (T): HA 3.919 3.919 3.970 -0.051 RESID 16 (T): C 176.872 176.872 176.981 -0.109 RESID 16 (T): CA 66.297 66.297 66.865 -0.568 RESID 16 (T): CB 69.045 69.045 68.492 0.553 RESID 16 (T): H 7.936 7.936 8.096 -0.160 RESID 17 (R): N 122.508 122.508 120.887 1.621 RESID 17 (R): HA 4.019 4.019 4.104 -0.085 RESID 17 (R): C 178.281 178.281 178.655 -0.374 RESID 17 (R): CA 58.970 58.970 59.420 -0.450 RESID 17 (R): CB 30.138 30.138 29.923 0.215 RESID 17 (R): H 7.781 7.781 8.050 -0.269 RESID 18 (C): N 119.296 119.296 117.644 1.652 RESID 18 (C): HA 3.474 3.474 4.135 -0.661 RESID 18 (C): C 176.151 176.151 176.205 -0.054 RESID 18 (C): CA 61.355 61.355 61.453 -0.098 RESID 18 (C): CB 26.572 26.572 27.559 -0.987 RESID 18 (C): H 8.158 8.158 7.515 0.643 RESID 19 (Q): N 116.825 116.825 117.810 -0.985 RESID 19 (Q): HA 4.040 4.040 4.285 -0.245 RESID 19 (Q): C 176.178 176.178 177.967 -1.789 RESID 19 (Q): CA 57.379 57.379 58.579 -1.200 RESID 19 (Q): CB 28.284 28.284 29.230 -0.945 RESID 19 (Q): H 7.523 7.523 8.025 -0.502 RESID 20 (A): N 121.265 121.265 120.776 0.489 RESID 20 (A): HA 4.361 4.361 4.241 0.120 RESID 20 (A): C 177.491 177.491 177.607 -0.116 RESID 20 (A): CA 51.870 51.870 52.486 -0.616 RESID 20 (A): CB 19.191 19.191 19.556 -0.365 RESID 20 (A): H 7.322 7.322 7.718 -0.396 RESID 21 (L): N 120.570 120.570 118.775 1.795 RESID 21 (L): HA 4.030 4.030 3.971 0.059 RESID 21 (L): C 177.889 177.889 177.753 0.136 RESID 21 (L): CA 55.960 55.960 54.549 1.411 RESID 21 (L): CB 42.488 42.488 39.433 3.055 RESID 21 (L): H 7.200 7.200 7.778 -0.578 RESID 22 (G): N 109.881 109.881 107.670 2.211 RESID 22 (G): C 174.896 174.896 174.946 -0.050 RESID 22 (G): CA 45.562 45.562 46.272 -0.710 RESID 22 (G): H 8.454 8.454 8.354 0.100 RESID 23 (G): N 107.014 107.014 107.783 -0.769 RESID 23 (G): C 174.347 174.347 173.586 0.761 RESID 23 (G): CA 45.514 45.514 44.750 0.764 RESID 23 (G): H 7.759 7.759 8.072 -0.313 RESID 24 (S): N 116.572 116.572 115.677 0.895 RESID 24 (S): HA 4.519 4.519 4.622 -0.103 RESID 24 (S): C 175.184 175.184 174.203 0.981 RESID 24 (S): CA 57.853 57.853 57.650 0.203 RESID 24 (S): CB 64.487 64.487 65.412 -0.925 RESID 24 (S): H 8.096 8.096 7.981 0.115 RESID 25 (E): N 126.083 126.083 125.292 0.791 RESID 25 (E): HA 3.853 3.853 4.062 -0.209 RESID 25 (E): C 178.773 178.773 177.863 0.910 RESID 25 (E): CA 59.974 59.974 58.574 1.400 RESID 25 (E): CB 29.182 29.182 29.483 -0.301 RESID 25 (E): H 9.042 9.042 8.835 0.207 RESID 26 (A): N 121.614 121.614 123.061 -1.447 RESID 26 (A): HA 4.147 4.147 4.250 -0.103 RESID 26 (A): C 180.987 180.987 179.319 1.668 RESID 26 (A): CA 54.991 54.991 54.219 0.772 RESID 26 (A): CB 18.099 18.099 18.201 -0.102 RESID 26 (A): H 8.514 8.514 8.076 0.438 RESID 27 (E): N 119.564 119.564 119.969 -0.405 RESID 27 (E): HA 4.111 4.111 3.633 0.478 RESID 27 (E): C 179.198 179.198 178.782 0.416 RESID 27 (E): CA 58.826 58.826 59.390 -0.564 RESID 27 (E): CB 29.958 29.958 29.197 0.761 RESID 27 (E): H 7.757 7.757 8.565 -0.808 RESID 28 (C): N 120.060 120.060 117.290 2.770 RESID 28 (C): HA 4.131 4.131 4.358 -0.227 RESID 28 (C): C 176.521 176.521 177.013 -0.492 RESID 28 (C): CA 63.711 63.711 63.452 0.259 RESID 28 (C): CB 26.601 26.601 27.489 -0.888 RESID 28 (C): H 8.145 8.145 7.737 0.408 RESID 29 (A): N 122.930 122.930 121.918 1.012 RESID 29 (A): HA 4.210 4.210 3.964 0.246 RESID 29 (A): C 179.659 179.659 178.983 0.676 RESID 29 (A): CA 54.894 54.894 55.055 -0.161 RESID 29 (A): CB 17.701 17.701 18.073 -0.372 RESID 29 (A): H 8.342 8.342 7.544 0.798 RESID 30 (A): N 121.235 121.235 121.359 -0.124 RESID 30 (A): HA 4.225 4.225 3.927 0.298 RESID 30 (A): C 180.452 180.452 179.574 0.878 RESID 30 (A): CA 54.960 54.960 54.830 0.131 RESID 30 (A): CB 17.749 17.749 18.043 -0.294 RESID 30 (A): H 7.676 7.676 8.113 -0.437 RESID 31 (F): N 121.297 121.297 118.224 3.073 RESID 31 (F): HA 4.341 4.341 4.134 0.207 RESID 31 (F): C 177.355 177.355 177.966 -0.611 RESID 31 (F): CA 61.019 61.019 59.978 1.041 RESID 31 (F): CB 39.314 39.314 38.005 1.309 RESID 31 (F): H 8.086 8.086 7.820 0.266 RESID 32 (E): N 119.861 119.861 119.718 0.143 RESID 32 (E): HA 3.784 3.784 3.880 -0.096 RESID 32 (E): C 178.906 178.906 179.138 -0.232 RESID 32 (E): CA 59.944 59.944 60.201 -0.257 RESID 32 (E): CB 28.943 28.943 29.362 -0.419 RESID 32 (E): H 8.417 8.417 8.242 0.175 RESID 33 (K): N 118.133 118.133 119.334 -1.201 RESID 33 (K): HA 4.044 4.044 4.045 -0.001 RESID 33 (K): C 179.471 179.471 178.923 0.548 RESID 33 (K): CA 59.397 59.397 59.089 0.308 RESID 33 (K): CB 32.231 32.231 32.253 -0.022 RESID 33 (K): H 7.491 7.491 7.956 -0.465 RESID 34 (E): N 121.763 121.763 120.114 1.649 RESID 34 (E): HA 4.117 4.117 3.959 0.158 RESID 34 (E): C 179.955 179.955 179.280 0.675 RESID 34 (E): CA 59.516 59.516 59.569 -0.053 RESID 34 (E): CB 29.463 29.463 29.615 -0.152 RESID 34 (E): H 7.699 7.699 7.908 -0.209 RESID 35 (I): N 121.167 121.167 119.111 2.056 RESID 35 (I): HA 3.783 3.783 3.719 0.064 RESID 35 (I): C 177.219 177.219 178.114 -0.895 RESID 35 (I): CA 63.961 63.961 63.896 0.065 RESID 35 (I): CB 37.656 37.656 36.639 1.017 RESID 35 (I): H 8.120 8.120 8.519 -0.399 RESID 36 (A): N 124.132 124.132 123.216 0.916 RESID 36 (A): HA 4.346 4.346 4.205 0.141 RESID 36 (A): C 180.915 180.915 179.698 1.217 RESID 36 (A): CA 55.004 55.004 55.108 -0.104 RESID 36 (A): CB 17.760 17.760 18.184 -0.424 RESID 36 (A): H 8.161 8.161 8.028 0.133 RESID 37 (A): N 121.980 121.980 120.764 1.216 RESID 37 (A): HA 4.190 4.190 4.165 0.025 RESID 37 (A): C 180.126 180.126 179.775 0.351 RESID 37 (A): CA 55.040 55.040 54.767 0.272 RESID 37 (A): CB 17.600 17.600 18.382 -0.782 RESID 37 (A): H 7.887 7.887 8.104 -0.217 RESID 38 (F): N 121.517 121.517 119.376 2.141 RESID 38 (F): HA 4.193 4.193 4.197 -0.004 RESID 38 (F): C 177.044 177.044 177.727 -0.683 RESID 38 (F): CA 61.485 61.485 60.899 0.586 RESID 38 (F): CB 39.077 39.077 39.087 -0.010 RESID 38 (F): H 7.751 7.751 8.249 -0.498 RESID 39 (E): N 118.815 118.815 118.146 0.669 RESID 39 (E): HA 3.638 3.638 3.972 -0.334 RESID 39 (E): C 179.591 179.591 178.919 0.672 RESID 39 (E): CA 60.421 60.421 59.617 0.805 RESID 39 (E): CB 29.862 29.862 29.113 0.749 RESID 39 (E): H 8.746 8.746 8.672 0.074 RESID 40 (S): N 115.384 115.384 115.405 -0.021 RESID 40 (S): HA 4.176 4.176 4.219 -0.043 RESID 40 (S): C 177.354 177.354 176.913 0.441 RESID 40 (S): CA 61.771 61.771 60.970 0.801 RESID 40 (S): CB 62.786 62.786 62.954 -0.168 RESID 40 (S): H 8.171 8.171 8.171 -0.000 RESID 41 (E): N 123.650 123.650 121.002 2.648 RESID 41 (E): HA 4.073 4.073 4.062 0.011 RESID 41 (E): C 179.360 179.360 178.701 0.659 RESID 41 (E): CA 59.510 59.510 58.636 0.874 RESID 41 (E): CB 29.521 29.521 29.926 -0.405 RESID 41 (E): H 7.819 7.819 7.981 -0.162 RESID 42 (L): N 119.352 119.352 118.807 0.545 RESID 42 (L): HA 3.767 3.767 4.149 -0.382 RESID 42 (L): C 179.152 179.152 178.653 0.499 RESID 42 (L): CA 56.964 56.964 57.255 -0.291 RESID 42 (L): CB 41.492 41.492 42.200 -0.708 RESID 42 (L): H 7.816 7.816 8.021 -0.205 RESID 43 (Q): N 118.423 118.423 117.373 1.050 RESID 43 (Q): HA 3.958 3.958 4.102 -0.144 RESID 43 (Q): C 177.081 177.081 177.499 -0.418 RESID 43 (Q): CA 58.165 58.165 57.940 0.226 RESID 43 (Q): CB 28.207 28.207 28.154 0.053 RESID 43 (Q): H 7.785 7.785 8.158 -0.373 RESID 44 (A): N 120.300 120.300 121.432 -1.132 RESID 44 (A): HA 4.161 4.161 4.151 0.010 RESID 44 (A): C 177.823 177.823 179.097 -1.274 RESID 44 (A): CA 53.156 53.156 53.736 -0.580 RESID 44 (A): CB 18.425 18.425 18.165 0.260 RESID 44 (A): H 7.380 7.380 7.515 -0.135 RESID 45 (Y): N 118.887 118.887 118.020 0.867 RESID 45 (Y): HA 4.373 4.373 4.128 0.245 RESID 45 (Y): C 176.018 176.018 177.390 -1.372 RESID 45 (Y): CA 58.749 58.749 60.690 -1.941 RESID 45 (Y): CB 38.797 38.797 38.441 0.356 RESID 45 (Y): H 7.438 7.438 7.655 -0.217 RESID 46 (K): N 124.177 124.177 115.076 9.101 RESID 46 (K): HA 4.186 4.186 4.427 -0.241 RESID 46 (K): C 176.900 176.900 175.964 0.936 RESID 46 (K): CA 56.718 56.718 56.178 0.540 RESID 46 (K): CB 32.774 32.774 34.761 -1.986 RESID 46 (K): H 7.884 7.884 8.244 -0.360 RESID 47 (G): N 109.590 109.590 109.352 0.238 RESID 47 (G): C 174.029 174.029 175.402 -1.373 RESID 47 (G): CA 45.597 45.597 45.306 0.291 RESID 47 (G): H 7.662 7.662 8.177 -0.515 RESID 48 (K): N 120.521 120.521 119.174 1.347 RESID 48 (K): HA 3.921 3.921 3.900 0.021 RESID 48 (K): C 177.262 177.262 177.342 -0.080 RESID 48 (K): CA 56.345 56.345 58.253 -1.908 RESID 48 (K): CB 32.878 32.878 30.620 2.258 RESID 48 (K): H 8.049 8.049 8.645 -0.596 RESID 49 (G): N 110.678 110.678 109.433 1.245 RESID 49 (G): C 173.842 173.842 174.802 -0.960 RESID 49 (G): CA 45.585 45.585 45.289 0.296 RESID 49 (G): H 8.604 8.604 8.452 0.152 RESID 50 (N): N 120.298 120.298 120.569 -0.271 RESID 50 (N): HA 4.956 4.956 4.604 0.352 RESID 50 (N): C 177.904 177.904 174.449 3.455 RESID 50 (N): CA 51.649 51.649 52.510 -0.861 RESID 50 (N): CB 38.943 38.943 38.455 0.488 RESID 50 (N): H 8.045 8.045 8.441 -0.396 RESID 51 (P): HA 4.272 4.272 4.388 -0.116 RESID 51 (P): C 178.931 178.931 177.720 1.211 RESID 51 (P): CA 65.109 65.109 64.510 0.599 RESID 51 (P): CB 31.834 31.834 32.187 -0.353 RESID 52 (E): N 119.291 119.291 118.695 0.596 RESID 52 (E): HA 4.059 4.059 3.881 0.178 RESID 52 (E): C 178.805 178.805 178.658 0.147 RESID 52 (E): CA 59.173 59.173 59.297 -0.124 RESID 52 (E): CB 28.685 28.685 28.483 0.202 RESID 52 (E): H 8.344 8.344 8.726 -0.382 RESID 53 (V): N 120.013 120.013 119.827 0.186 RESID 53 (V): HA 3.502 3.502 3.820 -0.318 RESID 53 (V): C 177.587 177.587 178.223 -0.636 RESID 53 (V): CA 65.946 65.946 65.635 0.311 RESID 53 (V): CB 31.475 31.475 31.305 0.170 RESID 53 (V): H 7.304 7.304 7.736 -0.432 RESID 54 (E): N 119.848 119.848 119.960 -0.112 RESID 54 (E): HA 4.048 4.048 4.033 0.015 RESID 54 (E): C 178.910 178.910 178.496 0.414 RESID 54 (E): CA 58.857 58.857 59.652 -0.795 RESID 54 (E): CB 28.699 28.699 29.025 -0.326 RESID 54 (E): H 7.820 7.820 7.579 0.241 RESID 55 (A): N 121.463 121.463 122.513 -1.050 RESID 55 (A): HA 4.145 4.145 4.200 -0.055 RESID 55 (A): C 180.920 180.920 179.850 1.070 RESID 55 (A): CA 55.259 55.259 55.065 0.194 RESID 55 (A): CB 17.800 17.800 18.406 -0.606 RESID 55 (A): H 7.701 7.701 7.709 -0.008 RESID 56 (L): N 120.343 120.343 118.579 1.764 RESID 56 (L): HA 4.145 4.145 3.979 0.166 RESID 56 (L): C 178.721 178.721 179.515 -0.794 RESID 56 (L): CA 57.899 57.899 58.434 -0.536 RESID 56 (L): CB 42.198 42.198 41.486 0.712 RESID 56 (L): H 7.656 7.656 7.824 -0.168 RESID 57 (R): N 119.950 119.950 119.288 0.662 RESID 57 (R): HA 3.821 3.821 4.050 -0.229 RESID 57 (R): C 179.667 179.667 178.960 0.707 RESID 57 (R): CA 60.187 60.187 59.891 0.296 RESID 57 (R): CB 29.185 29.185 30.089 -0.904 RESID 57 (R): H 8.350 8.350 8.289 0.061 RESID 58 (K): N 120.501 120.501 120.013 0.488 RESID 58 (K): HA 4.030 4.030 4.040 -0.010 RESID 58 (K): C 179.448 179.448 179.066 0.382 RESID 58 (K): CA 59.578 59.578 59.494 0.084 RESID 58 (K): CB 32.369 32.369 32.181 0.188 RESID 58 (K): H 7.989 7.989 8.113 -0.124 RESID 59 (E): HA 4.144 4.144 3.999 0.145 RESID 59 (E): C 178.877 178.877 178.884 -0.007 RESID 59 (E): CA 59.419 59.419 59.533 -0.114 RESID 59 (E): CB 29.233 29.233 29.550 -0.317 RESID 59 (E): H 7.891 7.891 8.202 -0.311 RESID 60 (A): N 122.069 122.069 121.853 0.216 RESID 60 (A): HA 3.936 3.936 4.001 -0.065 RESID 60 (A): C 178.379 178.379 179.603 -1.224 RESID 60 (A): CA 54.894 54.894 55.165 -0.271 RESID 60 (A): CB 17.528 17.528 18.111 -0.583 RESID 60 (A): H 8.480 8.480 8.210 0.270 RESID 61 (A): N 121.446 121.446 120.620 0.826 RESID 61 (A): HA 4.145 4.145 3.905 0.240 RESID 61 (A): C 178.579 178.579 179.126 -0.547 RESID 61 (A): CA 55.440 55.440 55.005 0.435 RESID 61 (A): CB 18.166 18.166 18.412 -0.246 RESID 61 (A): H 7.702 7.702 7.965 -0.263 RESID 62 (A): N 119.705 119.705 121.826 -2.121 RESID 62 (A): HA 4.032 4.032 4.003 0.029 RESID 62 (A): C 180.829 180.829 179.666 1.163 RESID 62 (A): CA 54.795 54.795 54.845 -0.050 RESID 62 (A): CB 17.672 17.672 18.466 -0.794 RESID 62 (A): H 7.818 7.818 7.805 0.013 RESID 63 (I): N 121.021 121.021 119.762 1.259 RESID 63 (I): HA 3.851 3.851 3.612 0.239 RESID 63 (I): C 178.076 178.076 177.876 0.200 RESID 63 (I): CA 64.688 64.688 65.641 -0.953 RESID 63 (I): CB 37.955 37.955 37.593 0.362 RESID 63 (I): H 7.876 7.876 8.194 -0.318 RESID 64 (R): N 121.460 121.460 120.618 0.842 RESID 64 (R): HA 3.891 3.891 3.814 0.077 RESID 64 (R): C 178.617 178.617 177.993 0.624 RESID 64 (R): CA 60.327 60.327 60.249 0.078 RESID 64 (R): CB 29.322 29.322 29.939 -0.617 RESID 64 (R): H 8.023 8.023 8.170 -0.147 RESID 65 (D): N 119.343 119.343 119.349 -0.006 RESID 65 (D): HA 4.385 4.385 4.307 0.078 RESID 65 (D): C 178.827 178.827 178.814 0.013 RESID 65 (D): CA 57.313 57.313 57.265 0.048 RESID 65 (D): CB 40.363 40.363 40.035 0.327 RESID 65 (D): H 8.046 8.046 8.150 -0.104 RESID 66 (E): N 121.291 121.291 119.868 1.423 RESID 66 (E): HA 4.038 4.038 3.610 0.428 RESID 66 (E): C 178.410 178.410 178.520 -0.110 RESID 66 (E): CA 58.893 58.893 59.117 -0.224 RESID 66 (E): CB 29.476 29.476 29.348 0.128 RESID 66 (E): H 7.931 7.931 7.937 -0.006 RESID 67 (C): N 117.825 117.825 118.045 -0.220 RESID 67 (C): HA 4.199 4.199 4.101 0.098 RESID 67 (C): C 176.095 176.095 177.045 -0.950 RESID 67 (C): CA 61.485 61.485 64.016 -2.531 RESID 67 (C): CB 27.011 27.011 27.314 -0.302 RESID 67 (C): H 8.009 8.009 8.137 -0.128 RESID 68 (Q): N 118.847 118.847 118.102 0.745 RESID 68 (Q): HA 4.117 4.117 4.070 0.047 RESID 68 (Q): C 177.110 177.110 177.625 -0.515 RESID 68 (Q): CA 57.454 57.454 58.344 -0.890 RESID 68 (Q): CB 28.348 28.348 28.544 -0.196 RESID 68 (Q): H 7.906 7.906 7.953 -0.047 RESID 69 (A): N 122.260 122.260 119.033 3.227 RESID 69 (A): HA 4.103 4.103 4.200 -0.097 RESID 69 (A): C 178.367 178.367 178.049 0.318 RESID 69 (A): CA 53.682 53.682 53.335 0.347 RESID 69 (A): CB 18.196 18.196 18.514 -0.318 RESID 69 (A): H 7.648 7.648 7.477 0.171 RESID 70 (Y): N 117.039 117.039 117.076 -0.037 RESID 70 (Y): HA 4.410 4.410 4.594 -0.184 RESID 70 (Y): C 176.061 176.061 176.999 -0.938 RESID 70 (Y): CA 58.456 58.456 58.624 -0.168 RESID 70 (Y): CB 38.211 38.211 39.864 -1.653 RESID 70 (Y): H 7.541 7.541 7.269 0.272 RESID 71 (R): N 120.503 120.503 118.850 1.653 RESID 71 (R): HA 4.244 4.244 4.589 -0.345 RESID 71 (R): C 175.759 175.759 175.387 0.372 RESID 71 (R): CA 56.020 56.020 56.391 -0.371 RESID 71 (R): CB 30.629 30.629 30.750 -0.121 RESID 71 (R): H 7.541 7.541 8.106 -0.565 RESID 72 (H): N 120.119 120.119 116.216 3.903 RESID 72 (H): HA 4.664 4.664 4.601 0.063 RESID 72 (H): C 173.738 173.738 173.067 0.671 RESID 72 (H): CA 55.393 55.393 56.224 -0.831 RESID 72 (H): CB 29.761 29.761 30.294 -0.533 RESID 72 (H): H 8.126 8.126 8.305 -0.179 N HA C CA CB H RESID 4 (W): -1.224 -0.015 0.754 -0.097 -0.162 0.402 RESID 5 (A): -1.113 -0.126 0.798 -0.079 -0.109 -0.084 RESID 6 (E): 0.169 0.069 0.299 -0.288 -0.332 -0.055 RESID 7 (F): 1.418 0.147 0.409 -0.225 0.490 0.287 RESID 8 (K): -0.431 0.111 0.651 0.462 -0.281 0.071 RESID 9 (Q): 1.515 0.090 0.069 -0.657 -0.592 -0.125 RESID 10 (R): 2.663 0.003 0.316 1.510 1.216 0.132 RESID 11 (L): 0.558 -0.282 -0.789 -0.821 -1.052 -0.093 RESID 12 (A): -0.330 0.079 1.220 -0.066 -0.608 -0.742 RESID 13 (A): 0.012 0.140 1.190 -0.008 -0.525 -0.260 RESID 14 (I): 3.561 0.614 0.225 0.602 0.463 -0.175 RESID 15 (K): 1.719 0.062 0.181 0.492 -0.111 0.422 RESID 16 (T): -1.201 -0.051 -0.109 -0.568 0.553 -0.160 RESID 17 (R): 1.621 -0.085 -0.374 -0.450 0.215 -0.269 RESID 18 (C): 1.652 -0.661 -0.054 -0.098 -0.987 0.643 RESID 19 (Q): -0.985 -0.245 -1.789 -1.200 -0.945 -0.502 RESID 20 (A): 0.489 0.120 -0.116 -0.616 -0.365 -0.396 RESID 21 (L): 1.795 0.059 0.136 1.411 3.055 -0.578 RESID 22 (G): 2.211 ----- -0.050 -0.710 ----- 0.100 RESID 23 (G): -0.769 ----- 0.761 0.764 ----- -0.313 RESID 24 (S): 0.895 -0.103 0.981 0.203 -0.925 0.115 RESID 25 (E): 0.791 -0.209 0.910 1.400 -0.301 0.207 RESID 26 (A): -1.447 -0.103 1.668 0.772 -0.102 0.438 RESID 27 (E): -0.405 0.478 0.416 -0.564 0.761 -0.808 RESID 28 (C): 2.770 -0.227 -0.492 0.259 -0.888 0.408 RESID 29 (A): 1.012 0.246 0.676 -0.161 -0.372 0.798 RESID 30 (A): -0.124 0.298 0.878 0.131 -0.294 -0.437 RESID 31 (F): 3.073 0.207 -0.611 1.041 1.309 0.266 RESID 32 (E): 0.143 -0.096 -0.232 -0.257 -0.419 0.175 RESID 33 (K): -1.201 -0.001 0.548 0.308 -0.022 -0.465 RESID 34 (E): 1.649 0.158 0.675 -0.053 -0.152 -0.209 RESID 35 (I): 2.056 0.064 -0.895 0.065 1.017 -0.399 RESID 36 (A): 0.916 0.141 1.217 -0.104 -0.424 0.133 RESID 37 (A): 1.216 0.025 0.351 0.272 -0.782 -0.217 RESID 38 (F): 2.141 -0.004 -0.683 0.586 -0.010 -0.498 RESID 39 (E): 0.669 -0.334 0.672 0.805 0.749 0.074 RESID 40 (S): -0.021 -0.043 0.441 0.801 -0.168 -0.000 RESID 41 (E): 2.648 0.011 0.659 0.874 -0.405 -0.162 RESID 42 (L): 0.545 -0.382 0.499 -0.291 -0.708 -0.205 RESID 43 (Q): 1.050 -0.144 -0.418 0.226 0.053 -0.373 RESID 44 (A): -1.132 0.010 -1.274 -0.580 0.260 -0.135 RESID 45 (Y): 0.867 0.245 -1.372 -1.941 0.356 -0.217 RESID 46 (K): 9.101 -0.241 0.936 0.540 -1.986 -0.360 RESID 47 (G): 0.238 ----- -1.373 0.291 ----- -0.515 RESID 48 (K): 1.347 0.021 -0.080 -1.908 2.258 -0.596 RESID 49 (G): 1.245 ----- -0.960 0.296 ----- 0.152 RESID 50 (N): -0.271 0.352 3.455 -0.861 0.488 -0.396 RESID 51 (P): ----- -0.116 1.211 0.599 -0.353 ----- RESID 52 (E): 0.596 0.178 0.147 -0.124 0.202 -0.382 RESID 53 (V): 0.186 -0.318 -0.636 0.311 0.170 -0.432 RESID 54 (E): -0.112 0.015 0.414 -0.795 -0.326 0.241 RESID 55 (A): -1.050 -0.055 1.070 0.194 -0.606 -0.008 RESID 56 (L): 1.764 0.166 -0.794 -0.536 0.712 -0.168 RESID 57 (R): 0.662 -0.229 0.707 0.296 -0.904 0.061 RESID 58 (K): 0.488 -0.010 0.382 0.084 0.188 -0.124 RESID 59 (E): ----- 0.145 -0.007 -0.114 -0.317 -0.311 RESID 60 (A): 0.216 -0.065 -1.224 -0.271 -0.583 0.270 RESID 61 (A): 0.826 0.240 -0.547 0.435 -0.246 -0.263 RESID 62 (A): -2.121 0.029 1.163 -0.050 -0.794 0.013 RESID 63 (I): 1.259 0.239 0.200 -0.953 0.362 -0.318 RESID 64 (R): 0.842 0.077 0.624 0.078 -0.617 -0.147 RESID 65 (D): -0.006 0.078 0.013 0.048 0.327 -0.104 RESID 66 (E): 1.423 0.428 -0.110 -0.224 0.128 -0.006 RESID 67 (C): -0.220 0.098 -0.950 -2.531 -0.302 -0.128 RESID 68 (Q): 0.745 0.047 -0.515 -0.890 -0.196 -0.047 RESID 69 (A): 3.227 -0.097 0.318 0.347 -0.318 0.171 RESID 70 (Y): -0.037 -0.184 -0.938 -0.168 -1.653 0.272 RESID 71 (R): 1.653 -0.345 0.372 -0.371 -0.121 -0.565 RESID 72 (H): 3.903 0.063 0.671 -0.831 -0.533 -0.179 DATA CS_STAT_INFO N RMS: 1.834 ppm Count: 67 Average Difference: -0.856 +/- 1.634 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 74 Average Difference: -0.040 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.856 ppm Count: 70 Average Difference: -0.170 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.920 ppm Count: 70 Average Difference: 0.125 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 0.829 ppm Count: 66 Average Difference: 0.134 +/- 0.824 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 68 Average Difference: 0.104 +/- 0.323 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.348 0.014 RESID 3 (S): C 176.187 176.187 176.015 0.172 RESID 3 (S): CA 55.064 55.064 61.014 -5.950 RESID 3 (S): CB 61.154 61.154 63.306 -2.152 RESID 4 (W): N 122.487 122.487 122.554 -0.067 RESID 4 (W): HA 4.532 4.532 4.339 0.193 RESID 4 (W): C 177.481 177.481 177.059 0.422 RESID 4 (W): CA 59.541 59.541 60.294 -0.753 RESID 4 (W): CB 29.557 29.557 29.402 0.155 RESID 4 (W): H 8.287 8.287 7.943 0.344 RESID 5 (A): N 121.306 121.306 121.137 0.169 RESID 5 (A): HA 3.882 3.882 3.969 -0.087 RESID 5 (A): C 180.462 180.462 179.578 0.884 RESID 5 (A): CA 55.398 55.398 55.433 -0.035 RESID 5 (A): CB 18.029 18.029 18.050 -0.021 RESID 5 (A): H 8.287 8.287 7.671 0.616 RESID 6 (E): N 118.841 118.841 119.275 -0.434 RESID 6 (E): HA 4.062 4.062 3.990 0.071 RESID 6 (E): C 179.425 179.425 178.942 0.483 RESID 6 (E): CA 59.242 59.242 59.346 -0.104 RESID 6 (E): CB 29.217 29.217 29.635 -0.418 RESID 6 (E): H 7.805 7.805 7.782 0.023 RESID 7 (F): N 120.314 120.314 118.598 1.716 RESID 7 (F): HA 4.365 4.365 4.208 0.157 RESID 7 (F): C 178.168 178.168 177.935 0.233 RESID 7 (F): CA 61.400 61.400 61.875 -0.475 RESID 7 (F): CB 39.174 39.174 38.861 0.313 RESID 7 (F): H 7.950 7.950 7.912 0.038 RESID 8 (K): N 119.370 119.370 119.658 -0.288 RESID 8 (K): HA 3.807 3.807 3.797 0.010 RESID 8 (K): C 179.501 179.501 178.968 0.533 RESID 8 (K): CA 60.102 60.102 59.112 0.990 RESID 8 (K): CB 31.793 31.793 31.900 -0.107 RESID 8 (K): H 8.214 8.214 8.242 -0.028 RESID 9 (Q): N 120.219 120.219 118.709 1.510 RESID 9 (Q): HA 4.075 4.075 4.021 0.053 RESID 9 (Q): C 178.818 178.818 178.649 0.169 RESID 9 (Q): CA 58.598 58.598 58.864 -0.266 RESID 9 (Q): CB 28.100 28.100 28.499 -0.399 RESID 9 (Q): H 7.859 7.859 8.077 -0.218 RESID 10 (R): N 122.005 122.005 119.838 2.167 RESID 10 (R): HA 4.053 4.053 3.893 0.160 RESID 10 (R): C 179.057 179.057 178.881 0.176 RESID 10 (R): CA 59.075 59.075 59.443 -0.368 RESID 10 (R): CB 30.535 30.535 29.794 0.741 RESID 10 (R): H 8.135 8.135 7.994 0.141 RESID 11 (L): N 120.796 120.796 119.648 1.148 RESID 11 (L): HA 3.641 3.641 3.769 -0.128 RESID 11 (L): C 177.921 177.921 178.408 -0.487 RESID 11 (L): CA 57.226 57.226 57.775 -0.549 RESID 11 (L): CB 40.604 40.604 41.464 -0.860 RESID 11 (L): H 8.066 8.066 8.053 0.013 RESID 12 (A): N 121.596 121.596 121.658 -0.062 RESID 12 (A): HA 4.013 4.013 3.832 0.181 RESID 12 (A): C 180.299 180.299 179.124 1.175 RESID 12 (A): CA 55.055 55.055 55.232 -0.177 RESID 12 (A): CB 17.431 17.431 17.975 -0.544 RESID 12 (A): H 7.670 7.670 8.036 -0.366 RESID 13 (A): N 121.486 121.486 121.444 0.042 RESID 13 (A): HA 4.162 4.162 4.010 0.152 RESID 13 (A): C 180.732 180.732 179.523 1.209 RESID 13 (A): CA 54.881 54.881 54.876 0.005 RESID 13 (A): CB 17.816 17.816 18.429 -0.613 RESID 13 (A): H 7.601 7.601 7.866 -0.265 RESID 14 (I): N 121.912 121.912 118.279 3.633 RESID 14 (I): HA 3.674 3.674 3.042 0.632 RESID 14 (I): C 177.883 177.883 178.228 -0.345 RESID 14 (I): CA 65.821 65.821 65.362 0.459 RESID 14 (I): CB 38.078 38.078 37.225 0.853 RESID 14 (I): H 7.843 7.843 7.969 -0.126 RESID 15 (K): N 121.705 121.705 120.261 1.444 RESID 15 (K): HA 3.837 3.837 3.978 -0.141 RESID 15 (K): C 178.896 178.896 178.976 -0.080 RESID 15 (K): CA 60.438 60.438 60.426 0.012 RESID 15 (K): CB 32.117 32.117 32.505 -0.388 RESID 15 (K): H 8.439 8.439 8.193 0.246 RESID 16 (T): N 115.218 115.218 116.994 -1.776 RESID 16 (T): HA 3.919 3.919 3.983 -0.064 RESID 16 (T): C 176.872 176.872 176.976 -0.104 RESID 16 (T): CA 66.297 66.297 67.337 -1.040 RESID 16 (T): CB 69.045 69.045 68.669 0.376 RESID 16 (T): H 7.936 7.936 8.210 -0.274 RESID 17 (R): N 122.508 122.508 121.618 0.890 RESID 17 (R): HA 4.019 4.019 4.128 -0.109 RESID 17 (R): C 178.281 178.281 178.766 -0.485 RESID 17 (R): CA 58.970 58.970 59.635 -0.665 RESID 17 (R): CB 30.138 30.138 30.269 -0.131 RESID 17 (R): H 7.781 7.781 8.298 -0.517 RESID 18 (C): N 119.296 119.296 118.168 1.128 RESID 18 (C): HA 3.474 3.474 4.311 -0.837 RESID 18 (C): C 176.151 176.151 176.787 -0.636 RESID 18 (C): CA 61.355 61.355 62.017 -0.662 RESID 18 (C): CB 26.572 26.572 27.728 -1.156 RESID 18 (C): H 8.158 8.158 8.202 -0.044 RESID 19 (Q): N 116.825 116.825 119.209 -2.384 RESID 19 (Q): HA 4.040 4.040 4.201 -0.161 RESID 19 (Q): C 176.178 176.178 177.935 -1.757 RESID 19 (Q): CA 57.379 57.379 58.437 -1.058 RESID 19 (Q): CB 28.284 28.284 28.892 -0.608 RESID 19 (Q): H 7.523 7.523 7.925 -0.402 RESID 20 (A): N 121.265 121.265 119.897 1.368 RESID 20 (A): HA 4.361 4.361 4.217 0.144 RESID 20 (A): C 177.491 177.491 177.884 -0.393 RESID 20 (A): CA 51.870 51.870 52.680 -0.810 RESID 20 (A): CB 19.191 19.191 19.493 -0.302 RESID 20 (A): H 7.322 7.322 7.850 -0.528 RESID 21 (L): N 120.570 120.570 116.296 4.274 RESID 21 (L): HA 4.030 4.030 3.866 0.164 RESID 21 (L): C 177.889 177.889 176.878 1.011 RESID 21 (L): CA 55.960 55.960 55.221 0.739 RESID 21 (L): CB 42.488 42.488 39.368 3.120 RESID 21 (L): H 7.200 7.200 7.750 -0.550 RESID 22 (G): N 109.881 109.881 104.487 5.394 RESID 22 (G): C 174.896 174.896 174.650 0.246 RESID 22 (G): CA 45.562 45.562 44.626 0.936 RESID 22 (G): H 8.454 8.454 7.872 0.582 RESID 23 (G): N 107.014 107.014 109.391 -2.377 RESID 23 (G): C 174.347 174.347 174.099 0.248 RESID 23 (G): CA 45.514 45.514 45.079 0.435 RESID 23 (G): H 7.759 7.759 8.289 -0.530 RESID 24 (S): N 116.572 116.572 112.825 3.747 RESID 24 (S): HA 4.519 4.519 4.544 -0.025 RESID 24 (S): C 175.184 175.184 173.604 1.580 RESID 24 (S): CA 57.853 57.853 57.771 0.082 RESID 24 (S): CB 64.487 64.487 64.888 -0.400 RESID 24 (S): H 8.096 8.096 7.483 0.613 RESID 25 (E): N 126.083 126.083 124.046 2.037 RESID 25 (E): HA 3.853 3.853 3.997 -0.144 RESID 25 (E): C 178.773 178.773 177.630 1.143 RESID 25 (E): CA 59.974 59.974 58.988 0.986 RESID 25 (E): CB 29.182 29.182 29.688 -0.506 RESID 25 (E): H 9.042 9.042 8.722 0.320 RESID 26 (A): N 121.614 121.614 122.635 -1.021 RESID 26 (A): HA 4.147 4.147 4.288 -0.141 RESID 26 (A): C 180.987 180.987 179.481 1.506 RESID 26 (A): CA 54.991 54.991 53.925 1.065 RESID 26 (A): CB 18.099 18.099 18.074 0.025 RESID 26 (A): H 8.514 8.514 7.993 0.521 RESID 27 (E): N 119.564 119.564 120.017 -0.453 RESID 27 (E): HA 4.111 4.111 4.001 0.110 RESID 27 (E): C 179.198 179.198 178.510 0.688 RESID 27 (E): CA 58.826 58.826 58.785 0.041 RESID 27 (E): CB 29.958 29.958 28.727 1.231 RESID 27 (E): H 7.757 7.757 8.513 -0.756 RESID 28 (C): N 120.060 120.060 117.597 2.463 RESID 28 (C): HA 4.131 4.131 3.906 0.225 RESID 28 (C): C 176.521 176.521 176.702 -0.181 RESID 28 (C): CA 63.711 63.711 64.057 -0.346 RESID 28 (C): CB 26.601 26.601 27.090 -0.489 RESID 28 (C): H 8.145 8.145 7.832 0.313 RESID 29 (A): N 122.930 122.930 122.380 0.550 RESID 29 (A): HA 4.210 4.210 3.964 0.246 RESID 29 (A): C 179.659 179.659 178.875 0.784 RESID 29 (A): CA 54.894 54.894 55.219 -0.325 RESID 29 (A): CB 17.701 17.701 17.882 -0.181 RESID 29 (A): H 8.342 8.342 7.782 0.560 RESID 30 (A): N 121.235 121.235 121.163 0.072 RESID 30 (A): HA 4.225 4.225 4.088 0.137 RESID 30 (A): C 180.452 180.452 179.817 0.635 RESID 30 (A): CA 54.960 54.960 54.899 0.061 RESID 30 (A): CB 17.749 17.749 18.243 -0.494 RESID 30 (A): H 7.676 7.676 7.696 -0.020 RESID 31 (F): N 121.297 121.297 119.537 1.760 RESID 31 (F): HA 4.341 4.341 4.229 0.112 RESID 31 (F): C 177.355 177.355 177.833 -0.478 RESID 31 (F): CA 61.019 61.019 60.080 0.939 RESID 31 (F): CB 39.314 39.314 38.575 0.739 RESID 31 (F): H 8.086 8.086 8.167 -0.081 RESID 32 (E): N 119.861 119.861 119.979 -0.118 RESID 32 (E): HA 3.784 3.784 3.897 -0.113 RESID 32 (E): C 178.906 178.906 178.972 -0.066 RESID 32 (E): CA 59.944 59.944 60.172 -0.228 RESID 32 (E): CB 28.943 28.943 29.537 -0.594 RESID 32 (E): H 8.417 8.417 8.301 0.116 RESID 33 (K): N 118.133 118.133 119.209 -1.076 RESID 33 (K): HA 4.044 4.044 3.971 0.073 RESID 33 (K): C 179.471 179.471 178.927 0.544 RESID 33 (K): CA 59.397 59.397 59.833 -0.436 RESID 33 (K): CB 32.231 32.231 32.303 -0.072 RESID 33 (K): H 7.491 7.491 7.985 -0.494 RESID 34 (E): N 121.763 121.763 119.822 1.941 RESID 34 (E): HA 4.117 4.117 4.002 0.115 RESID 34 (E): C 179.955 179.955 179.154 0.801 RESID 34 (E): CA 59.516 59.516 59.436 0.080 RESID 34 (E): CB 29.463 29.463 29.542 -0.079 RESID 34 (E): H 7.699 7.699 7.949 -0.250 RESID 35 (I): N 121.167 121.167 119.295 1.872 RESID 35 (I): HA 3.783 3.783 3.643 0.140 RESID 35 (I): C 177.219 177.219 178.124 -0.905 RESID 35 (I): CA 63.961 63.961 63.925 0.036 RESID 35 (I): CB 37.656 37.656 36.659 0.997 RESID 35 (I): H 8.120 8.120 7.972 0.148 RESID 36 (A): N 124.132 124.132 122.336 1.796 RESID 36 (A): HA 4.346 4.346 3.957 0.389 RESID 36 (A): C 180.915 180.915 179.636 1.279 RESID 36 (A): CA 55.004 55.004 55.463 -0.459 RESID 36 (A): CB 17.760 17.760 18.053 -0.293 RESID 36 (A): H 8.161 8.161 8.106 0.055 RESID 37 (A): N 121.980 121.980 120.737 1.243 RESID 37 (A): HA 4.190 4.190 4.153 0.037 RESID 37 (A): C 180.126 180.126 179.763 0.363 RESID 37 (A): CA 55.040 55.040 54.731 0.309 RESID 37 (A): CB 17.600 17.600 18.372 -0.772 RESID 37 (A): H 7.887 7.887 8.034 -0.147 RESID 38 (F): N 121.517 121.517 119.362 2.155 RESID 38 (F): HA 4.193 4.193 4.218 -0.025 RESID 38 (F): C 177.044 177.044 177.656 -0.612 RESID 38 (F): CA 61.485 61.485 61.648 -0.163 RESID 38 (F): CB 39.077 39.077 39.218 -0.141 RESID 38 (F): H 7.751 7.751 8.314 -0.563 RESID 39 (E): N 118.815 118.815 118.173 0.642 RESID 39 (E): HA 3.638 3.638 3.929 -0.291 RESID 39 (E): C 179.591 179.591 178.856 0.735 RESID 39 (E): CA 60.421 60.421 59.517 0.904 RESID 39 (E): CB 29.862 29.862 29.130 0.732 RESID 39 (E): H 8.746 8.746 8.585 0.161 RESID 40 (S): N 115.384 115.384 115.445 -0.061 RESID 40 (S): HA 4.176 4.176 4.216 -0.040 RESID 40 (S): C 177.354 177.354 176.855 0.499 RESID 40 (S): CA 61.771 61.771 60.966 0.805 RESID 40 (S): CB 62.786 62.786 63.007 -0.221 RESID 40 (S): H 8.171 8.171 8.154 0.017 RESID 41 (E): N 123.650 123.650 121.094 2.556 RESID 41 (E): HA 4.073 4.073 4.084 -0.011 RESID 41 (E): C 179.360 179.360 178.516 0.844 RESID 41 (E): CA 59.510 59.510 58.490 1.020 RESID 41 (E): CB 29.521 29.521 29.923 -0.402 RESID 41 (E): H 7.819 7.819 7.889 -0.070 RESID 42 (L): N 119.352 119.352 118.425 0.927 RESID 42 (L): HA 3.767 3.767 4.001 -0.234 RESID 42 (L): C 179.152 179.152 178.668 0.484 RESID 42 (L): CA 56.964 56.964 57.120 -0.156 RESID 42 (L): CB 41.492 41.492 42.156 -0.664 RESID 42 (L): H 7.816 7.816 7.923 -0.107 RESID 43 (Q): N 118.423 118.423 117.499 0.924 RESID 43 (Q): HA 3.958 3.958 4.079 -0.121 RESID 43 (Q): C 177.081 177.081 177.232 -0.151 RESID 43 (Q): CA 58.165 58.165 57.872 0.293 RESID 43 (Q): CB 28.207 28.207 28.262 -0.056 RESID 43 (Q): H 7.785 7.785 8.023 -0.238 RESID 44 (A): N 120.300 120.300 120.394 -0.094 RESID 44 (A): HA 4.161 4.161 4.100 0.061 RESID 44 (A): C 177.823 177.823 178.855 -1.032 RESID 44 (A): CA 53.156 53.156 53.269 -0.113 RESID 44 (A): CB 18.425 18.425 18.479 -0.054 RESID 44 (A): H 7.380 7.380 7.532 -0.152 RESID 45 (Y): N 118.887 118.887 118.434 0.453 RESID 45 (Y): HA 4.373 4.373 4.110 0.263 RESID 45 (Y): C 176.018 176.018 177.101 -1.083 RESID 45 (Y): CA 58.749 58.749 60.902 -2.153 RESID 45 (Y): CB 38.797 38.797 38.465 0.332 RESID 45 (Y): H 7.438 7.438 7.383 0.055 RESID 46 (K): N 124.177 124.177 114.729 9.448 RESID 46 (K): HA 4.186 4.186 4.348 -0.162 RESID 46 (K): C 176.900 176.900 177.310 -0.410 RESID 46 (K): CA 56.718 56.718 56.986 -0.268 RESID 46 (K): CB 32.774 32.774 33.592 -0.818 RESID 46 (K): H 7.884 7.884 8.156 -0.272 RESID 47 (G): N 109.590 109.590 108.797 0.793 RESID 47 (G): C 174.029 174.029 175.114 -1.085 RESID 47 (G): CA 45.597 45.597 46.233 -0.637 RESID 47 (G): H 7.662 7.662 8.321 -0.659 RESID 48 (K): N 120.521 120.521 122.975 -2.454 RESID 48 (K): HA 3.921 3.921 4.140 -0.219 RESID 48 (K): C 177.262 177.262 178.370 -1.108 RESID 48 (K): CA 56.345 56.345 58.781 -2.436 RESID 48 (K): CB 32.878 32.878 32.446 0.432 RESID 48 (K): H 8.049 8.049 7.630 0.419 RESID 49 (G): N 110.678 110.678 106.004 4.674 RESID 49 (G): C 173.842 173.842 174.317 -0.475 RESID 49 (G): CA 45.585 45.585 45.576 0.009 RESID 49 (G): H 8.604 8.604 8.228 0.376 RESID 50 (N): N 120.298 120.298 117.797 2.501 RESID 50 (N): HA 4.956 4.956 5.072 -0.116 RESID 50 (N): C 177.904 177.904 174.453 3.451 RESID 50 (N): CA 51.649 51.649 50.585 1.064 RESID 50 (N): CB 38.943 38.943 38.776 0.167 RESID 50 (N): H 8.045 8.045 8.046 -0.001 RESID 51 (P): HA 4.272 4.272 4.495 -0.223 RESID 51 (P): C 178.931 178.931 178.211 0.720 RESID 51 (P): CA 65.109 65.109 64.253 0.856 RESID 51 (P): CB 31.834 31.834 32.119 -0.285 RESID 52 (E): N 119.291 119.291 119.406 -0.115 RESID 52 (E): HA 4.059 4.059 3.998 0.061 RESID 52 (E): C 178.805 178.805 178.114 0.691 RESID 52 (E): CA 59.173 59.173 59.053 0.119 RESID 52 (E): CB 28.685 28.685 27.821 0.864 RESID 52 (E): H 8.344 8.344 8.610 -0.266 RESID 53 (V): N 120.013 120.013 120.609 -0.596 RESID 53 (V): HA 3.502 3.502 3.837 -0.335 RESID 53 (V): C 177.587 177.587 177.472 0.115 RESID 53 (V): CA 65.946 65.946 65.482 0.464 RESID 53 (V): CB 31.475 31.475 31.050 0.425 RESID 53 (V): H 7.304 7.304 7.588 -0.284 RESID 54 (E): N 119.848 119.848 120.993 -1.145 RESID 54 (E): HA 4.048 4.048 3.972 0.076 RESID 54 (E): C 178.910 178.910 178.453 0.457 RESID 54 (E): CA 58.857 58.857 59.613 -0.756 RESID 54 (E): CB 28.699 28.699 28.392 0.307 RESID 54 (E): H 7.820 7.820 8.513 -0.693 RESID 55 (A): N 121.463 121.463 121.902 -0.439 RESID 55 (A): HA 4.145 4.145 4.191 -0.046 RESID 55 (A): C 180.920 180.920 179.565 1.355 RESID 55 (A): CA 55.259 55.259 55.008 0.251 RESID 55 (A): CB 17.800 17.800 18.498 -0.698 RESID 55 (A): H 7.701 7.701 7.867 -0.166 RESID 56 (L): N 120.343 120.343 119.531 0.812 RESID 56 (L): HA 4.145 4.145 3.994 0.151 RESID 56 (L): C 178.721 178.721 179.660 -0.939 RESID 56 (L): CA 57.899 57.899 57.785 0.114 RESID 56 (L): CB 42.198 42.198 41.426 0.772 RESID 56 (L): H 7.656 7.656 7.996 -0.340 RESID 57 (R): N 119.950 119.950 119.182 0.768 RESID 57 (R): HA 3.821 3.821 3.944 -0.123 RESID 57 (R): C 179.667 179.667 178.592 1.075 RESID 57 (R): CA 60.187 60.187 60.189 -0.002 RESID 57 (R): CB 29.185 29.185 30.192 -1.007 RESID 57 (R): H 8.350 8.350 8.533 -0.183 RESID 58 (K): N 120.501 120.501 119.662 0.839 RESID 58 (K): HA 4.030 4.030 4.040 -0.010 RESID 58 (K): C 179.448 179.448 179.140 0.308 RESID 58 (K): CA 59.578 59.578 59.266 0.312 RESID 58 (K): CB 32.369 32.369 32.021 0.348 RESID 58 (K): H 7.989 7.989 8.038 -0.049 RESID 59 (E): HA 4.144 4.144 3.999 0.145 RESID 59 (E): C 178.877 178.877 178.947 -0.070 RESID 59 (E): CA 59.419 59.419 59.413 0.006 RESID 59 (E): CB 29.233 29.233 29.486 -0.253 RESID 59 (E): H 7.891 7.891 8.161 -0.270 RESID 60 (A): N 122.069 122.069 121.810 0.259 RESID 60 (A): HA 3.936 3.936 3.979 -0.043 RESID 60 (A): C 178.379 178.379 179.537 -1.158 RESID 60 (A): CA 54.894 54.894 55.137 -0.243 RESID 60 (A): CB 17.528 17.528 18.114 -0.586 RESID 60 (A): H 8.480 8.480 8.065 0.415 RESID 61 (A): N 121.446 121.446 121.164 0.282 RESID 61 (A): HA 4.145 4.145 3.961 0.184 RESID 61 (A): C 178.579 178.579 179.396 -0.817 RESID 61 (A): CA 55.440 55.440 55.033 0.407 RESID 61 (A): CB 18.166 18.166 18.414 -0.248 RESID 61 (A): H 7.702 7.702 8.010 -0.308 RESID 62 (A): N 119.705 119.705 121.798 -2.093 RESID 62 (A): HA 4.032 4.032 4.156 -0.124 RESID 62 (A): C 180.829 180.829 179.764 1.065 RESID 62 (A): CA 54.795 54.795 54.858 -0.063 RESID 62 (A): CB 17.672 17.672 18.490 -0.818 RESID 62 (A): H 7.818 7.818 7.805 0.013 RESID 63 (I): N 121.021 121.021 119.664 1.357 RESID 63 (I): HA 3.851 3.851 3.667 0.184 RESID 63 (I): C 178.076 178.076 177.941 0.135 RESID 63 (I): CA 64.688 64.688 65.733 -1.045 RESID 63 (I): CB 37.955 37.955 37.617 0.338 RESID 63 (I): H 7.876 7.876 8.192 -0.316 RESID 64 (R): N 121.460 121.460 120.570 0.890 RESID 64 (R): HA 3.891 3.891 3.839 0.052 RESID 64 (R): C 178.617 178.617 178.056 0.561 RESID 64 (R): CA 60.327 60.327 60.165 0.162 RESID 64 (R): CB 29.322 29.322 29.946 -0.624 RESID 64 (R): H 8.023 8.023 8.188 -0.165 RESID 65 (D): N 119.343 119.343 119.301 0.042 RESID 65 (D): HA 4.385 4.385 4.328 0.057 RESID 65 (D): C 178.827 178.827 178.748 0.079 RESID 65 (D): CA 57.313 57.313 57.428 -0.115 RESID 65 (D): CB 40.363 40.363 40.078 0.285 RESID 65 (D): H 8.046 8.046 8.165 -0.119 RESID 66 (E): N 121.291 121.291 120.046 1.245 RESID 66 (E): HA 4.038 4.038 3.690 0.348 RESID 66 (E): C 178.410 178.410 178.603 -0.193 RESID 66 (E): CA 58.893 58.893 59.365 -0.472 RESID 66 (E): CB 29.476 29.476 29.267 0.209 RESID 66 (E): H 7.931 7.931 8.009 -0.078 RESID 67 (C): N 117.825 117.825 117.976 -0.151 RESID 67 (C): HA 4.199 4.199 4.115 0.084 RESID 67 (C): C 176.095 176.095 177.101 -1.006 RESID 67 (C): CA 61.485 61.485 63.974 -2.489 RESID 67 (C): CB 27.011 27.011 27.604 -0.593 RESID 67 (C): H 8.009 8.009 8.192 -0.183 RESID 68 (Q): N 118.847 118.847 118.102 0.745 RESID 68 (Q): HA 4.117 4.117 4.035 0.082 RESID 68 (Q): C 177.110 177.110 178.802 -1.692 RESID 68 (Q): CA 57.454 57.454 58.611 -1.157 RESID 68 (Q): CB 28.348 28.348 28.133 0.215 RESID 68 (Q): H 7.906 7.906 7.911 -0.005 RESID 69 (A): N 122.260 122.260 123.382 -1.122 RESID 69 (A): HA 4.103 4.103 4.092 0.011 RESID 69 (A): C 178.367 178.367 179.872 -1.505 RESID 69 (A): CA 53.682 53.682 54.781 -1.099 RESID 69 (A): CB 18.196 18.196 18.105 0.091 RESID 69 (A): H 7.648 7.648 7.837 -0.189 RESID 70 (Y): N 117.039 117.039 116.470 0.569 RESID 70 (Y): HA 4.410 4.410 4.327 0.083 RESID 70 (Y): C 176.061 176.061 176.823 -0.762 RESID 70 (Y): CA 58.456 58.456 58.964 -0.508 RESID 70 (Y): CB 38.211 38.211 37.773 0.438 RESID 70 (Y): H 7.541 7.541 7.693 -0.152 RESID 71 (R): N 120.503 120.503 118.113 2.390 RESID 71 (R): HA 4.244 4.244 4.346 -0.102 RESID 71 (R): C 175.759 175.759 176.111 -0.352 RESID 71 (R): CA 56.020 56.020 55.472 0.548 RESID 71 (R): CB 30.629 30.629 29.325 1.304 RESID 71 (R): H 7.541 7.541 7.446 0.095 RESID 72 (H): N 120.119 120.119 116.273 3.846 RESID 72 (H): HA 4.664 4.664 4.323 0.341 RESID 72 (H): C 173.738 173.738 174.715 -0.977 RESID 72 (H): CA 55.393 55.393 56.584 -1.191 RESID 72 (H): CB 29.761 29.761 28.232 1.529 RESID 72 (H): H 8.126 8.126 8.040 0.086 N HA C CA CB H RESID 4 (W): -0.067 0.193 0.422 -0.753 0.155 0.344 RESID 5 (A): 0.169 -0.087 0.884 -0.035 -0.021 0.616 RESID 6 (E): -0.434 0.071 0.483 -0.104 -0.418 0.023 RESID 7 (F): 1.716 0.157 0.233 -0.475 0.313 0.038 RESID 8 (K): -0.288 0.010 0.533 0.990 -0.107 -0.028 RESID 9 (Q): 1.510 0.053 0.169 -0.266 -0.399 -0.218 RESID 10 (R): 2.167 0.160 0.176 -0.368 0.741 0.141 RESID 11 (L): 1.148 -0.128 -0.487 -0.549 -0.860 0.013 RESID 12 (A): -0.062 0.181 1.175 -0.177 -0.544 -0.366 RESID 13 (A): 0.042 0.152 1.209 0.005 -0.613 -0.265 RESID 14 (I): 3.633 0.632 -0.345 0.459 0.853 -0.126 RESID 15 (K): 1.444 -0.141 -0.080 0.012 -0.388 0.246 RESID 16 (T): -1.776 -0.064 -0.104 -1.040 0.376 -0.274 RESID 17 (R): 0.890 -0.109 -0.485 -0.665 -0.131 -0.517 RESID 18 (C): 1.128 -0.837 -0.636 -0.662 -1.156 -0.044 RESID 19 (Q): -2.384 -0.161 -1.757 -1.058 -0.608 -0.402 RESID 20 (A): 1.368 0.144 -0.393 -0.810 -0.302 -0.528 RESID 21 (L): 4.274 0.164 1.011 0.739 3.120 -0.550 RESID 22 (G): 5.394 ----- 0.246 0.936 ----- 0.582 RESID 23 (G): -2.377 ----- 0.248 0.435 ----- -0.530 RESID 24 (S): 3.747 -0.025 1.580 0.082 -0.400 0.613 RESID 25 (E): 2.037 -0.144 1.143 0.986 -0.506 0.320 RESID 26 (A): -1.021 -0.141 1.506 1.065 0.025 0.521 RESID 27 (E): -0.453 0.110 0.688 0.041 1.231 -0.756 RESID 28 (C): 2.463 0.225 -0.181 -0.346 -0.489 0.313 RESID 29 (A): 0.550 0.246 0.784 -0.325 -0.181 0.560 RESID 30 (A): 0.072 0.137 0.635 0.061 -0.494 -0.020 RESID 31 (F): 1.760 0.112 -0.478 0.939 0.739 -0.081 RESID 32 (E): -0.118 -0.113 -0.066 -0.228 -0.594 0.116 RESID 33 (K): -1.076 0.073 0.544 -0.436 -0.072 -0.494 RESID 34 (E): 1.941 0.115 0.801 0.080 -0.079 -0.250 RESID 35 (I): 1.872 0.140 -0.905 0.036 0.997 0.148 RESID 36 (A): 1.796 0.389 1.279 -0.459 -0.293 0.055 RESID 37 (A): 1.243 0.037 0.363 0.309 -0.772 -0.147 RESID 38 (F): 2.155 -0.025 -0.612 -0.163 -0.141 -0.563 RESID 39 (E): 0.642 -0.291 0.735 0.904 0.732 0.161 RESID 40 (S): -0.061 -0.040 0.499 0.805 -0.221 0.017 RESID 41 (E): 2.556 -0.011 0.844 1.020 -0.402 -0.070 RESID 42 (L): 0.927 -0.234 0.484 -0.156 -0.664 -0.107 RESID 43 (Q): 0.924 -0.121 -0.151 0.293 -0.056 -0.238 RESID 44 (A): -0.094 0.061 -1.032 -0.113 -0.054 -0.152 RESID 45 (Y): 0.453 0.263 -1.083 -2.153 0.332 0.055 RESID 46 (K): 9.448 -0.162 -0.410 -0.268 -0.818 -0.272 RESID 47 (G): 0.793 ----- -1.085 -0.637 ----- -0.659 RESID 48 (K): -2.454 -0.219 -1.108 -2.436 0.432 0.419 RESID 49 (G): 4.674 ----- -0.475 0.009 ----- 0.376 RESID 50 (N): 2.501 -0.116 3.451 1.064 0.167 -0.001 RESID 51 (P): ----- -0.223 0.720 0.856 -0.285 ----- RESID 52 (E): -0.115 0.061 0.691 0.119 0.864 -0.266 RESID 53 (V): -0.596 -0.335 0.115 0.464 0.425 -0.284 RESID 54 (E): -1.145 0.076 0.457 -0.756 0.307 -0.693 RESID 55 (A): -0.439 -0.046 1.355 0.251 -0.698 -0.166 RESID 56 (L): 0.812 0.151 -0.939 0.114 0.772 -0.340 RESID 57 (R): 0.768 -0.123 1.075 -0.002 -1.007 -0.183 RESID 58 (K): 0.839 -0.010 0.308 0.312 0.348 -0.049 RESID 59 (E): ----- 0.145 -0.070 0.006 -0.253 -0.270 RESID 60 (A): 0.259 -0.043 -1.158 -0.243 -0.586 0.415 RESID 61 (A): 0.282 0.184 -0.817 0.407 -0.248 -0.308 RESID 62 (A): -2.093 -0.124 1.065 -0.063 -0.818 0.013 RESID 63 (I): 1.357 0.184 0.135 -1.045 0.338 -0.316 RESID 64 (R): 0.890 0.052 0.561 0.162 -0.624 -0.165 RESID 65 (D): 0.042 0.057 0.079 -0.115 0.285 -0.119 RESID 66 (E): 1.245 0.348 -0.193 -0.472 0.209 -0.078 RESID 67 (C): -0.151 0.084 -1.006 -2.489 -0.593 -0.183 RESID 68 (Q): 0.745 0.082 -1.692 -1.157 0.215 -0.005 RESID 69 (A): -1.122 0.011 -1.505 -1.099 0.091 -0.189 RESID 70 (Y): 0.569 0.083 -0.762 -0.508 0.438 -0.152 RESID 71 (R): 2.390 -0.102 -0.352 0.548 1.304 0.095 RESID 72 (H): 3.846 0.341 -0.977 -1.191 1.529 0.086 DATA CS_STAT_INFO N RMS: 2.142 ppm Count: 67 Average Difference: -0.943 +/- 1.938 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 74 Average Difference: -0.042 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.901 ppm Count: 70 Average Difference: -0.107 +/- 0.901 ppm DATA CS_STAT_INFO CA RMS: 1.041 ppm Count: 70 Average Difference: 0.218 +/- 1.026 ppm DATA CS_STAT_INFO CB RMS: 0.745 ppm Count: 66 Average Difference: 0.026 +/- 0.750 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 68 Average Difference: 0.076 +/- 0.322 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.848 -0.486 RESID 3 (S): C 176.187 176.187 175.426 0.761 RESID 3 (S): CA 55.064 55.064 57.185 -2.121 RESID 3 (S): CB 61.154 61.154 62.955 -1.800 RESID 4 (W): N 122.487 122.487 125.055 -2.568 RESID 4 (W): HA 4.532 4.532 4.533 -0.001 RESID 4 (W): C 177.481 177.481 176.794 0.687 RESID 4 (W): CA 59.541 59.541 59.611 -0.070 RESID 4 (W): CB 29.557 29.557 29.244 0.312 RESID 4 (W): H 8.287 8.287 7.920 0.367 RESID 5 (A): N 121.306 121.306 120.933 0.373 RESID 5 (A): HA 3.882 3.882 3.828 0.054 RESID 5 (A): C 180.462 180.462 179.879 0.583 RESID 5 (A): CA 55.398 55.398 55.758 -0.360 RESID 5 (A): CB 18.029 18.029 17.863 0.165 RESID 5 (A): H 8.287 8.287 8.585 -0.298 RESID 6 (E): N 118.841 118.841 118.833 0.008 RESID 6 (E): HA 4.062 4.062 4.050 0.012 RESID 6 (E): C 179.425 179.425 179.203 0.222 RESID 6 (E): CA 59.242 59.242 59.324 -0.082 RESID 6 (E): CB 29.217 29.217 29.653 -0.436 RESID 6 (E): H 7.805 7.805 8.383 -0.578 RESID 7 (F): N 120.314 120.314 119.171 1.143 RESID 7 (F): HA 4.365 4.365 4.227 0.138 RESID 7 (F): C 178.168 178.168 178.045 0.123 RESID 7 (F): CA 61.400 61.400 61.721 -0.321 RESID 7 (F): CB 39.174 39.174 38.898 0.276 RESID 7 (F): H 7.950 7.950 7.935 0.015 RESID 8 (K): N 119.370 119.370 120.233 -0.863 RESID 8 (K): HA 3.807 3.807 4.059 -0.252 RESID 8 (K): C 179.501 179.501 179.199 0.302 RESID 8 (K): CA 60.102 60.102 59.810 0.292 RESID 8 (K): CB 31.793 31.793 32.069 -0.276 RESID 8 (K): H 8.214 8.214 8.600 -0.386 RESID 9 (Q): N 120.219 120.219 119.153 1.066 RESID 9 (Q): HA 4.075 4.075 4.037 0.038 RESID 9 (Q): C 178.818 178.818 178.487 0.331 RESID 9 (Q): CA 58.598 58.598 59.245 -0.647 RESID 9 (Q): CB 28.100 28.100 28.679 -0.579 RESID 9 (Q): H 7.859 7.859 8.146 -0.287 RESID 10 (R): N 122.005 122.005 119.730 2.275 RESID 10 (R): HA 4.053 4.053 4.036 0.017 RESID 10 (R): C 179.057 179.057 179.034 0.023 RESID 10 (R): CA 59.075 59.075 59.550 -0.474 RESID 10 (R): CB 30.535 30.535 29.994 0.541 RESID 10 (R): H 8.135 8.135 8.021 0.114 RESID 11 (L): N 120.796 120.796 119.494 1.302 RESID 11 (L): HA 3.641 3.641 3.787 -0.146 RESID 11 (L): C 177.921 177.921 178.658 -0.737 RESID 11 (L): CA 57.226 57.226 57.556 -0.330 RESID 11 (L): CB 40.604 40.604 41.468 -0.864 RESID 11 (L): H 8.066 8.066 8.064 0.002 RESID 12 (A): N 121.596 121.596 122.280 -0.684 RESID 12 (A): HA 4.013 4.013 3.955 0.058 RESID 12 (A): C 180.299 180.299 179.409 0.890 RESID 12 (A): CA 55.055 55.055 54.918 0.137 RESID 12 (A): CB 17.431 17.431 18.131 -0.700 RESID 12 (A): H 7.670 7.670 8.053 -0.383 RESID 13 (A): N 121.486 121.486 121.518 -0.032 RESID 13 (A): HA 4.162 4.162 3.988 0.174 RESID 13 (A): C 180.732 180.732 179.517 1.215 RESID 13 (A): CA 54.881 54.881 54.915 -0.034 RESID 13 (A): CB 17.816 17.816 18.480 -0.664 RESID 13 (A): H 7.601 7.601 7.842 -0.241 RESID 14 (I): N 121.912 121.912 118.208 3.704 RESID 14 (I): HA 3.674 3.674 3.462 0.212 RESID 14 (I): C 177.883 177.883 178.125 -0.242 RESID 14 (I): CA 65.821 65.821 65.330 0.491 RESID 14 (I): CB 38.078 38.078 37.604 0.474 RESID 14 (I): H 7.843 7.843 8.008 -0.165 RESID 15 (K): N 121.705 121.705 120.518 1.187 RESID 15 (K): HA 3.837 3.837 3.795 0.042 RESID 15 (K): C 178.896 178.896 178.846 0.050 RESID 15 (K): CA 60.438 60.438 60.275 0.163 RESID 15 (K): CB 32.117 32.117 32.346 -0.229 RESID 15 (K): H 8.439 8.439 8.102 0.337 RESID 16 (T): N 115.218 115.218 116.152 -0.934 RESID 16 (T): HA 3.919 3.919 3.905 0.014 RESID 16 (T): C 176.872 176.872 176.840 0.032 RESID 16 (T): CA 66.297 66.297 67.040 -0.743 RESID 16 (T): CB 69.045 69.045 68.558 0.487 RESID 16 (T): H 7.936 7.936 8.017 -0.081 RESID 17 (R): N 122.508 122.508 121.024 1.484 RESID 17 (R): HA 4.019 4.019 4.030 -0.011 RESID 17 (R): C 178.281 178.281 178.580 -0.299 RESID 17 (R): CA 58.970 58.970 59.000 -0.030 RESID 17 (R): CB 30.138 30.138 29.932 0.206 RESID 17 (R): H 7.781 7.781 8.058 -0.277 RESID 18 (C): N 119.296 119.296 117.139 2.157 RESID 18 (C): HA 3.474 3.474 3.766 -0.292 RESID 18 (C): C 176.151 176.151 176.375 -0.224 RESID 18 (C): CA 61.355 61.355 60.929 0.426 RESID 18 (C): CB 26.572 26.572 27.450 -0.878 RESID 18 (C): H 8.158 8.158 7.546 0.612 RESID 19 (Q): N 116.825 116.825 118.179 -1.354 RESID 19 (Q): HA 4.040 4.040 4.094 -0.054 RESID 19 (Q): C 176.178 176.178 177.739 -1.561 RESID 19 (Q): CA 57.379 57.379 58.748 -1.369 RESID 19 (Q): CB 28.284 28.284 29.044 -0.760 RESID 19 (Q): H 7.523 7.523 7.950 -0.427 RESID 20 (A): N 121.265 121.265 118.268 2.997 RESID 20 (A): HA 4.361 4.361 4.337 0.024 RESID 20 (A): C 177.491 177.491 177.225 0.266 RESID 20 (A): CA 51.870 51.870 52.389 -0.519 RESID 20 (A): CB 19.191 19.191 19.672 -0.482 RESID 20 (A): H 7.322 7.322 7.734 -0.412 RESID 21 (L): N 120.570 120.570 114.500 6.070 RESID 21 (L): HA 4.030 4.030 4.134 -0.104 RESID 21 (L): C 177.889 177.889 177.375 0.514 RESID 21 (L): CA 55.960 55.960 55.407 0.553 RESID 21 (L): CB 42.488 42.488 39.386 3.102 RESID 21 (L): H 7.200 7.200 7.948 -0.748 RESID 22 (G): N 109.881 109.881 105.553 4.328 RESID 22 (G): C 174.896 174.896 175.583 -0.687 RESID 22 (G): CA 45.562 45.562 45.592 -0.030 RESID 22 (G): H 8.454 8.454 8.162 0.292 RESID 23 (G): N 107.014 107.014 106.890 0.124 RESID 23 (G): C 174.347 174.347 174.047 0.300 RESID 23 (G): CA 45.514 45.514 45.914 -0.400 RESID 23 (G): H 7.759 7.759 7.941 -0.182 RESID 24 (S): N 116.572 116.572 115.910 0.662 RESID 24 (S): HA 4.519 4.519 4.745 -0.226 RESID 24 (S): C 175.184 175.184 174.044 1.140 RESID 24 (S): CA 57.853 57.853 57.286 0.567 RESID 24 (S): CB 64.487 64.487 66.023 -1.536 RESID 24 (S): H 8.096 8.096 7.931 0.165 RESID 25 (E): N 126.083 126.083 126.602 -0.519 RESID 25 (E): HA 3.853 3.853 4.064 -0.211 RESID 25 (E): C 178.773 178.773 177.437 1.336 RESID 25 (E): CA 59.974 59.974 58.787 1.187 RESID 25 (E): CB 29.182 29.182 29.236 -0.054 RESID 25 (E): H 9.042 9.042 9.047 -0.005 RESID 26 (A): N 121.614 121.614 122.168 -0.554 RESID 26 (A): HA 4.147 4.147 4.192 -0.045 RESID 26 (A): C 180.987 180.987 179.784 1.203 RESID 26 (A): CA 54.991 54.991 54.240 0.750 RESID 26 (A): CB 18.099 18.099 18.070 0.029 RESID 26 (A): H 8.514 8.514 7.893 0.621 RESID 27 (E): N 119.564 119.564 119.693 -0.129 RESID 27 (E): HA 4.111 4.111 3.674 0.437 RESID 27 (E): C 179.198 179.198 178.122 1.076 RESID 27 (E): CA 58.826 58.826 59.030 -0.204 RESID 27 (E): CB 29.958 29.958 28.641 1.317 RESID 27 (E): H 7.757 7.757 8.345 -0.588 RESID 28 (C): N 120.060 120.060 117.348 2.712 RESID 28 (C): HA 4.131 4.131 4.224 -0.093 RESID 28 (C): C 176.521 176.521 176.833 -0.312 RESID 28 (C): CA 63.711 63.711 63.426 0.285 RESID 28 (C): CB 26.601 26.601 27.220 -0.619 RESID 28 (C): H 8.145 8.145 7.553 0.592 RESID 29 (A): N 122.930 122.930 121.976 0.954 RESID 29 (A): HA 4.210 4.210 3.944 0.266 RESID 29 (A): C 179.659 179.659 178.976 0.683 RESID 29 (A): CA 54.894 54.894 55.089 -0.195 RESID 29 (A): CB 17.701 17.701 17.914 -0.213 RESID 29 (A): H 8.342 8.342 7.729 0.613 RESID 30 (A): N 121.235 121.235 121.230 0.005 RESID 30 (A): HA 4.225 4.225 3.951 0.274 RESID 30 (A): C 180.452 180.452 179.604 0.848 RESID 30 (A): CA 54.960 54.960 54.887 0.073 RESID 30 (A): CB 17.749 17.749 18.055 -0.306 RESID 30 (A): H 7.676 7.676 7.394 0.282 RESID 31 (F): N 121.297 121.297 118.006 3.291 RESID 31 (F): HA 4.341 4.341 4.258 0.083 RESID 31 (F): C 177.355 177.355 178.441 -1.086 RESID 31 (F): CA 61.019 61.019 59.497 1.522 RESID 31 (F): CB 39.314 39.314 37.775 1.539 RESID 31 (F): H 8.086 8.086 7.560 0.526 RESID 32 (E): N 119.861 119.861 120.354 -0.493 RESID 32 (E): HA 3.784 3.784 3.889 -0.105 RESID 32 (E): C 178.906 178.906 179.059 -0.153 RESID 32 (E): CA 59.944 59.944 60.283 -0.339 RESID 32 (E): CB 28.943 28.943 29.556 -0.613 RESID 32 (E): H 8.417 8.417 8.334 0.083 RESID 33 (K): N 118.133 118.133 119.345 -1.212 RESID 33 (K): HA 4.044 4.044 4.040 0.004 RESID 33 (K): C 179.471 179.471 178.888 0.583 RESID 33 (K): CA 59.397 59.397 59.631 -0.234 RESID 33 (K): CB 32.231 32.231 32.271 -0.040 RESID 33 (K): H 7.491 7.491 7.962 -0.471 RESID 34 (E): N 121.763 121.763 120.104 1.659 RESID 34 (E): HA 4.117 4.117 3.996 0.121 RESID 34 (E): C 179.955 179.955 179.338 0.617 RESID 34 (E): CA 59.516 59.516 59.646 -0.130 RESID 34 (E): CB 29.463 29.463 29.845 -0.382 RESID 34 (E): H 7.699 7.699 8.195 -0.496 RESID 35 (I): N 121.167 121.167 119.347 1.820 RESID 35 (I): HA 3.783 3.783 3.983 -0.200 RESID 35 (I): C 177.219 177.219 178.109 -0.890 RESID 35 (I): CA 63.961 63.961 64.166 -0.205 RESID 35 (I): CB 37.656 37.656 36.898 0.758 RESID 35 (I): H 8.120 8.120 8.605 -0.485 RESID 36 (A): N 124.132 124.132 122.514 1.618 RESID 36 (A): HA 4.346 4.346 3.974 0.372 RESID 36 (A): C 180.915 180.915 179.625 1.290 RESID 36 (A): CA 55.004 55.004 55.474 -0.470 RESID 36 (A): CB 17.760 17.760 18.011 -0.251 RESID 36 (A): H 8.161 8.161 8.105 0.056 RESID 37 (A): N 121.980 121.980 121.144 0.836 RESID 37 (A): HA 4.190 4.190 4.105 0.085 RESID 37 (A): C 180.126 180.126 179.584 0.542 RESID 37 (A): CA 55.040 55.040 54.821 0.219 RESID 37 (A): CB 17.600 17.600 18.270 -0.670 RESID 37 (A): H 7.887 7.887 7.991 -0.104 RESID 38 (F): N 121.517 121.517 119.123 2.394 RESID 38 (F): HA 4.193 4.193 4.097 0.096 RESID 38 (F): C 177.044 177.044 177.728 -0.684 RESID 38 (F): CA 61.485 61.485 61.110 0.375 RESID 38 (F): CB 39.077 39.077 38.999 0.078 RESID 38 (F): H 7.751 7.751 8.145 -0.394 RESID 39 (E): N 118.815 118.815 118.267 0.548 RESID 39 (E): HA 3.638 3.638 3.946 -0.308 RESID 39 (E): C 179.591 179.591 179.231 0.360 RESID 39 (E): CA 60.421 60.421 59.573 0.848 RESID 39 (E): CB 29.862 29.862 29.151 0.711 RESID 39 (E): H 8.746 8.746 8.565 0.181 RESID 40 (S): N 115.384 115.384 116.160 -0.776 RESID 40 (S): HA 4.176 4.176 4.252 -0.076 RESID 40 (S): C 177.354 177.354 176.706 0.648 RESID 40 (S): CA 61.771 61.771 61.694 0.077 RESID 40 (S): CB 62.786 62.786 63.023 -0.237 RESID 40 (S): H 8.171 8.171 8.125 0.046 RESID 41 (E): N 123.650 123.650 120.720 2.930 RESID 41 (E): HA 4.073 4.073 4.352 -0.279 RESID 41 (E): C 179.360 179.360 179.030 0.330 RESID 41 (E): CA 59.510 59.510 58.031 1.479 RESID 41 (E): CB 29.521 29.521 30.037 -0.516 RESID 41 (E): H 7.819 7.819 7.992 -0.173 RESID 42 (L): N 119.352 119.352 119.273 0.079 RESID 42 (L): HA 3.767 3.767 3.820 -0.053 RESID 42 (L): C 179.152 179.152 178.731 0.421 RESID 42 (L): CA 56.964 56.964 57.658 -0.694 RESID 42 (L): CB 41.492 41.492 42.150 -0.658 RESID 42 (L): H 7.816 7.816 8.056 -0.240 RESID 43 (Q): N 118.423 118.423 118.466 -0.043 RESID 43 (Q): HA 3.958 3.958 4.105 -0.147 RESID 43 (Q): C 177.081 177.081 177.352 -0.271 RESID 43 (Q): CA 58.165 58.165 58.179 -0.014 RESID 43 (Q): CB 28.207 28.207 28.216 -0.009 RESID 43 (Q): H 7.785 7.785 8.107 -0.322 RESID 44 (A): N 120.300 120.300 120.793 -0.493 RESID 44 (A): HA 4.161 4.161 4.267 -0.106 RESID 44 (A): C 177.823 177.823 178.252 -0.429 RESID 44 (A): CA 53.156 53.156 53.578 -0.422 RESID 44 (A): CB 18.425 18.425 18.288 0.137 RESID 44 (A): H 7.380 7.380 7.423 -0.043 RESID 45 (Y): N 118.887 118.887 118.934 -0.047 RESID 45 (Y): HA 4.373 4.373 4.319 0.054 RESID 45 (Y): C 176.018 176.018 176.704 -0.686 RESID 45 (Y): CA 58.749 58.749 59.215 -0.466 RESID 45 (Y): CB 38.797 38.797 38.804 -0.007 RESID 45 (Y): H 7.438 7.438 7.583 -0.145 RESID 46 (K): N 124.177 124.177 118.639 5.538 RESID 46 (K): HA 4.186 4.186 3.939 0.247 RESID 46 (K): C 176.900 176.900 175.498 1.402 RESID 46 (K): CA 56.718 56.718 56.702 0.016 RESID 46 (K): CB 32.774 32.774 31.584 1.190 RESID 46 (K): H 7.884 7.884 7.938 -0.054 RESID 47 (G): N 109.590 109.590 106.632 2.958 RESID 47 (G): C 174.029 174.029 175.295 -1.266 RESID 47 (G): CA 45.597 45.597 44.239 1.359 RESID 47 (G): H 7.662 7.662 8.304 -0.642 RESID 48 (K): N 120.521 120.521 126.868 -6.347 RESID 48 (K): HA 3.921 3.921 3.949 -0.028 RESID 48 (K): C 177.262 177.262 177.708 -0.446 RESID 48 (K): CA 56.345 56.345 58.367 -2.022 RESID 48 (K): CB 32.878 32.878 32.460 0.418 RESID 48 (K): H 8.049 8.049 8.678 -0.629 RESID 49 (G): N 110.678 110.678 104.436 6.242 RESID 49 (G): C 173.842 173.842 174.180 -0.338 RESID 49 (G): CA 45.585 45.585 44.403 1.182 RESID 49 (G): H 8.604 8.604 8.092 0.512 RESID 50 (N): N 120.298 120.298 119.596 0.702 RESID 50 (N): HA 4.956 4.956 5.091 -0.135 RESID 50 (N): C 177.904 177.904 174.390 3.514 RESID 50 (N): CA 51.649 51.649 50.336 1.313 RESID 50 (N): CB 38.943 38.943 38.626 0.317 RESID 50 (N): H 8.045 8.045 7.541 0.504 RESID 51 (P): HA 4.272 4.272 4.279 -0.007 RESID 51 (P): C 178.931 178.931 177.712 1.219 RESID 51 (P): CA 65.109 65.109 64.329 0.780 RESID 51 (P): CB 31.834 31.834 31.875 -0.041 RESID 52 (E): N 119.291 119.291 118.539 0.752 RESID 52 (E): HA 4.059 4.059 1.394 2.665 RESID 52 (E): C 178.805 178.805 176.872 1.933 RESID 52 (E): CA 59.173 59.173 57.777 1.396 RESID 52 (E): CB 28.685 28.685 27.150 1.535 RESID 52 (E): H 8.344 8.344 8.315 0.029 RESID 53 (V): N 120.013 120.013 118.804 1.209 RESID 53 (V): HA 3.502 3.502 3.370 0.132 RESID 53 (V): C 177.587 177.587 177.563 0.024 RESID 53 (V): CA 65.946 65.946 65.427 0.519 RESID 53 (V): CB 31.475 31.475 31.312 0.163 RESID 53 (V): H 7.304 7.304 7.104 0.200 RESID 54 (E): N 119.848 119.848 121.002 -1.154 RESID 54 (E): HA 4.048 4.048 3.822 0.226 RESID 54 (E): C 178.910 178.910 178.572 0.338 RESID 54 (E): CA 58.857 58.857 59.840 -0.983 RESID 54 (E): CB 28.699 28.699 29.001 -0.302 RESID 54 (E): H 7.820 7.820 7.925 -0.105 RESID 55 (A): N 121.463 121.463 121.712 -0.249 RESID 55 (A): HA 4.145 4.145 4.187 -0.042 RESID 55 (A): C 180.920 180.920 179.789 1.131 RESID 55 (A): CA 55.259 55.259 54.993 0.266 RESID 55 (A): CB 17.800 17.800 18.600 -0.800 RESID 55 (A): H 7.701 7.701 7.558 0.143 RESID 56 (L): N 120.343 120.343 120.231 0.112 RESID 56 (L): HA 4.145 4.145 4.055 0.090 RESID 56 (L): C 178.721 178.721 179.180 -0.459 RESID 56 (L): CA 57.899 57.899 57.803 0.096 RESID 56 (L): CB 42.198 42.198 40.952 1.246 RESID 56 (L): H 7.656 7.656 7.561 0.095 RESID 57 (R): N 119.950 119.950 118.885 1.065 RESID 57 (R): HA 3.821 3.821 3.823 -0.002 RESID 57 (R): C 179.667 179.667 178.540 1.127 RESID 57 (R): CA 60.187 60.187 60.069 0.118 RESID 57 (R): CB 29.185 29.185 30.104 -0.919 RESID 57 (R): H 8.350 8.350 8.569 -0.219 RESID 58 (K): N 120.501 120.501 119.678 0.823 RESID 58 (K): HA 4.030 4.030 3.947 0.083 RESID 58 (K): C 179.448 179.448 178.507 0.941 RESID 58 (K): CA 59.578 59.578 60.144 -0.566 RESID 58 (K): CB 32.369 32.369 32.314 0.055 RESID 58 (K): H 7.989 7.989 7.929 0.060 RESID 59 (E): HA 4.144 4.144 3.956 0.188 RESID 59 (E): C 178.877 178.877 178.626 0.251 RESID 59 (E): CA 59.419 59.419 59.637 -0.218 RESID 59 (E): CB 29.233 29.233 29.599 -0.366 RESID 59 (E): H 7.891 7.891 8.326 -0.435 RESID 60 (A): N 122.069 122.069 121.928 0.141 RESID 60 (A): HA 3.936 3.936 3.927 0.009 RESID 60 (A): C 178.379 178.379 179.560 -1.181 RESID 60 (A): CA 54.894 54.894 55.083 -0.189 RESID 60 (A): CB 17.528 17.528 17.958 -0.430 RESID 60 (A): H 8.480 8.480 8.107 0.373 RESID 61 (A): N 121.446 121.446 121.348 0.098 RESID 61 (A): HA 4.145 4.145 3.959 0.186 RESID 61 (A): C 178.579 178.579 179.321 -0.742 RESID 61 (A): CA 55.440 55.440 54.903 0.537 RESID 61 (A): CB 18.166 18.166 18.452 -0.286 RESID 61 (A): H 7.702 7.702 7.936 -0.234 RESID 62 (A): N 119.705 119.705 121.765 -2.060 RESID 62 (A): HA 4.032 4.032 3.995 0.037 RESID 62 (A): C 180.829 180.829 179.656 1.173 RESID 62 (A): CA 54.795 54.795 54.818 -0.023 RESID 62 (A): CB 17.672 17.672 18.425 -0.753 RESID 62 (A): H 7.818 7.818 7.703 0.115 RESID 63 (I): N 121.021 121.021 119.429 1.592 RESID 63 (I): HA 3.851 3.851 3.620 0.231 RESID 63 (I): C 178.076 178.076 177.971 0.105 RESID 63 (I): CA 64.688 64.688 65.522 -0.834 RESID 63 (I): CB 37.955 37.955 37.523 0.432 RESID 63 (I): H 7.876 7.876 8.210 -0.335 RESID 64 (R): N 121.460 121.460 120.420 1.040 RESID 64 (R): HA 3.891 3.891 3.875 0.016 RESID 64 (R): C 178.617 178.617 178.204 0.413 RESID 64 (R): CA 60.327 60.327 59.737 0.590 RESID 64 (R): CB 29.322 29.322 29.807 -0.485 RESID 64 (R): H 8.023 8.023 8.141 -0.118 RESID 65 (D): N 119.343 119.343 119.147 0.196 RESID 65 (D): HA 4.385 4.385 4.309 0.076 RESID 65 (D): C 178.827 178.827 178.804 0.023 RESID 65 (D): CA 57.313 57.313 57.181 0.132 RESID 65 (D): CB 40.363 40.363 39.931 0.432 RESID 65 (D): H 8.046 8.046 8.124 -0.078 RESID 66 (E): N 121.291 121.291 119.699 1.592 RESID 66 (E): HA 4.038 4.038 3.604 0.434 RESID 66 (E): C 178.410 178.410 178.458 -0.048 RESID 66 (E): CA 58.893 58.893 58.943 -0.050 RESID 66 (E): CB 29.476 29.476 29.352 0.124 RESID 66 (E): H 7.931 7.931 7.968 -0.037 RESID 67 (C): N 117.825 117.825 117.383 0.442 RESID 67 (C): HA 4.199 4.199 4.179 0.020 RESID 67 (C): C 176.095 176.095 177.130 -1.035 RESID 67 (C): CA 61.485 61.485 63.705 -2.220 RESID 67 (C): CB 27.011 27.011 26.639 0.372 RESID 67 (C): H 8.009 8.009 8.139 -0.130 RESID 68 (Q): N 118.847 118.847 117.943 0.904 RESID 68 (Q): HA 4.117 4.117 4.278 -0.161 RESID 68 (Q): C 177.110 177.110 177.494 -0.384 RESID 68 (Q): CA 57.454 57.454 58.501 -1.047 RESID 68 (Q): CB 28.348 28.348 28.369 -0.021 RESID 68 (Q): H 7.906 7.906 7.889 0.017 RESID 69 (A): N 122.260 122.260 119.128 3.132 RESID 69 (A): HA 4.103 4.103 4.202 -0.099 RESID 69 (A): C 178.367 178.367 178.046 0.321 RESID 69 (A): CA 53.682 53.682 53.346 0.335 RESID 69 (A): CB 18.196 18.196 18.448 -0.252 RESID 69 (A): H 7.648 7.648 7.476 0.172 RESID 70 (Y): N 117.039 117.039 117.680 -0.641 RESID 70 (Y): HA 4.410 4.410 4.551 -0.141 RESID 70 (Y): C 176.061 176.061 177.227 -1.166 RESID 70 (Y): CA 58.456 58.456 59.014 -0.557 RESID 70 (Y): CB 38.211 38.211 39.757 -1.546 RESID 70 (Y): H 7.541 7.541 7.311 0.230 RESID 71 (R): N 120.503 120.503 118.403 2.100 RESID 71 (R): HA 4.244 4.244 4.566 -0.322 RESID 71 (R): C 175.759 175.759 175.330 0.429 RESID 71 (R): CA 56.020 56.020 56.236 -0.215 RESID 71 (R): CB 30.629 30.629 31.404 -0.775 RESID 71 (R): H 7.541 7.541 7.974 -0.433 RESID 72 (H): N 120.119 120.119 116.097 4.022 RESID 72 (H): HA 4.664 4.664 4.621 0.043 RESID 72 (H): C 173.738 173.738 172.986 0.752 RESID 72 (H): CA 55.393 55.393 56.349 -0.955 RESID 72 (H): CB 29.761 29.761 29.808 -0.047 RESID 72 (H): H 8.126 8.126 8.236 -0.110 N HA C CA CB H RESID 4 (W): -2.568 -0.001 0.687 -0.070 0.312 0.367 RESID 5 (A): 0.373 0.054 0.583 -0.360 0.165 -0.298 RESID 6 (E): 0.008 0.012 0.222 -0.082 -0.436 -0.578 RESID 7 (F): 1.143 0.138 0.123 -0.321 0.276 0.015 RESID 8 (K): -0.863 -0.252 0.302 0.292 -0.276 -0.386 RESID 9 (Q): 1.066 0.038 0.331 -0.647 -0.579 -0.287 RESID 10 (R): 2.275 0.017 0.023 -0.474 0.541 0.114 RESID 11 (L): 1.302 -0.146 -0.737 -0.330 -0.864 0.002 RESID 12 (A): -0.684 0.058 0.890 0.137 -0.700 -0.383 RESID 13 (A): -0.032 0.174 1.215 -0.034 -0.664 -0.241 RESID 14 (I): 3.704 0.212 -0.242 0.491 0.474 -0.165 RESID 15 (K): 1.187 0.042 0.050 0.163 -0.229 0.337 RESID 16 (T): -0.934 0.014 0.032 -0.743 0.487 -0.081 RESID 17 (R): 1.484 -0.011 -0.299 -0.030 0.206 -0.277 RESID 18 (C): 2.157 -0.292 -0.224 0.426 -0.878 0.612 RESID 19 (Q): -1.354 -0.054 -1.561 -1.369 -0.760 -0.427 RESID 20 (A): 2.997 0.024 0.266 -0.519 -0.482 -0.412 RESID 21 (L): 6.070 -0.104 0.514 0.553 3.102 -0.748 RESID 22 (G): 4.328 ----- -0.687 -0.030 ----- 0.292 RESID 23 (G): 0.124 ----- 0.300 -0.400 ----- -0.182 RESID 24 (S): 0.662 -0.226 1.140 0.567 -1.536 0.165 RESID 25 (E): -0.519 -0.211 1.336 1.187 -0.054 -0.005 RESID 26 (A): -0.554 -0.045 1.203 0.750 0.029 0.621 RESID 27 (E): -0.129 0.437 1.076 -0.204 1.317 -0.588 RESID 28 (C): 2.712 -0.093 -0.312 0.285 -0.619 0.592 RESID 29 (A): 0.954 0.266 0.683 -0.195 -0.213 0.613 RESID 30 (A): 0.005 0.274 0.848 0.073 -0.306 0.282 RESID 31 (F): 3.291 0.083 -1.086 1.522 1.539 0.526 RESID 32 (E): -0.493 -0.105 -0.153 -0.339 -0.613 0.083 RESID 33 (K): -1.212 0.004 0.583 -0.234 -0.040 -0.471 RESID 34 (E): 1.659 0.121 0.617 -0.130 -0.382 -0.496 RESID 35 (I): 1.820 -0.200 -0.890 -0.205 0.758 -0.485 RESID 36 (A): 1.618 0.372 1.290 -0.470 -0.251 0.056 RESID 37 (A): 0.836 0.085 0.542 0.219 -0.670 -0.104 RESID 38 (F): 2.394 0.096 -0.684 0.375 0.078 -0.394 RESID 39 (E): 0.548 -0.308 0.360 0.848 0.711 0.181 RESID 40 (S): -0.776 -0.076 0.648 0.077 -0.237 0.046 RESID 41 (E): 2.930 -0.279 0.330 1.479 -0.516 -0.173 RESID 42 (L): 0.079 -0.053 0.421 -0.694 -0.658 -0.240 RESID 43 (Q): -0.043 -0.147 -0.271 -0.014 -0.009 -0.322 RESID 44 (A): -0.493 -0.106 -0.429 -0.422 0.137 -0.043 RESID 45 (Y): -0.047 0.054 -0.686 -0.466 -0.007 -0.145 RESID 46 (K): 5.538 0.247 1.402 0.016 1.190 -0.054 RESID 47 (G): 2.958 ----- -1.266 1.359 ----- -0.642 RESID 48 (K): -6.347 -0.028 -0.446 -2.022 0.418 -0.629 RESID 49 (G): 6.242 ----- -0.338 1.182 ----- 0.512 RESID 50 (N): 0.702 -0.135 3.514 1.313 0.317 0.504 RESID 51 (P): ----- -0.007 1.219 0.780 -0.041 ----- RESID 52 (E): 0.752 2.665 1.933 1.396 1.535 0.029 RESID 53 (V): 1.209 0.132 0.024 0.519 0.163 0.200 RESID 54 (E): -1.154 0.226 0.338 -0.983 -0.302 -0.105 RESID 55 (A): -0.249 -0.042 1.131 0.266 -0.800 0.143 RESID 56 (L): 0.112 0.090 -0.459 0.096 1.246 0.095 RESID 57 (R): 1.065 -0.002 1.127 0.118 -0.919 -0.219 RESID 58 (K): 0.823 0.083 0.941 -0.566 0.055 0.060 RESID 59 (E): ----- 0.188 0.251 -0.218 -0.366 -0.435 RESID 60 (A): 0.141 0.009 -1.181 -0.189 -0.430 0.373 RESID 61 (A): 0.098 0.186 -0.742 0.537 -0.286 -0.234 RESID 62 (A): -2.060 0.037 1.173 -0.023 -0.753 0.115 RESID 63 (I): 1.592 0.231 0.105 -0.834 0.432 -0.335 RESID 64 (R): 1.040 0.016 0.413 0.590 -0.485 -0.118 RESID 65 (D): 0.196 0.076 0.023 0.132 0.432 -0.078 RESID 66 (E): 1.592 0.434 -0.048 -0.050 0.124 -0.037 RESID 67 (C): 0.442 0.020 -1.035 -2.220 0.372 -0.130 RESID 68 (Q): 0.904 -0.161 -0.384 -1.047 -0.021 0.017 RESID 69 (A): 3.132 -0.099 0.321 0.335 -0.252 0.172 RESID 70 (Y): -0.641 -0.141 -1.166 -0.557 -1.546 0.230 RESID 71 (R): 2.100 -0.322 0.429 -0.215 -0.775 -0.433 RESID 72 (H): 4.022 0.043 0.752 -0.955 -0.047 -0.110 DATA CS_STAT_INFO N RMS: 2.185 ppm Count: 67 Average Difference: -0.914 +/- 2.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 74 Average Difference: -0.068 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.877 ppm Count: 70 Average Difference: -0.245 +/- 0.849 ppm DATA CS_STAT_INFO CA RMS: 0.761 ppm Count: 70 Average Difference: 0.039 +/- 0.765 ppm DATA CS_STAT_INFO CB RMS: 0.775 ppm Count: 66 Average Difference: 0.066 +/- 0.778 ppm DATA CS_STAT_INFO HN RMS: 0.341 ppm Count: 68 Average Difference: 0.061 +/- 0.338 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (S): HA 4.362 4.362 4.335 0.027 RESID 3 (S): C 176.187 176.187 176.060 0.127 RESID 3 (S): CA 55.064 55.064 61.109 -6.045 RESID 3 (S): CB 61.154 61.154 63.407 -2.253 RESID 4 (W): N 122.487 122.487 122.400 0.087 RESID 4 (W): HA 4.532 4.532 4.202 0.330 RESID 4 (W): C 177.481 177.481 177.172 0.309 RESID 4 (W): CA 59.541 59.541 60.631 -1.090 RESID 4 (W): CB 29.557 29.557 29.416 0.141 RESID 4 (W): H 8.287 8.287 7.949 0.338 RESID 5 (A): N 121.306 121.306 120.357 0.949 RESID 5 (A): HA 3.882 3.882 3.994 -0.112 RESID 5 (A): C 180.462 180.462 179.441 1.021 RESID 5 (A): CA 55.398 55.398 55.775 -0.377 RESID 5 (A): CB 18.029 18.029 17.961 0.068 RESID 5 (A): H 8.287 8.287 7.813 0.474 RESID 6 (E): N 118.841 118.841 119.938 -1.097 RESID 6 (E): HA 4.062 4.062 4.068 -0.006 RESID 6 (E): C 179.425 179.425 179.116 0.309 RESID 6 (E): CA 59.242 59.242 59.409 -0.167 RESID 6 (E): CB 29.217 29.217 29.688 -0.471 RESID 6 (E): H 7.805 7.805 7.881 -0.076 RESID 7 (F): N 120.314 120.314 119.224 1.090 RESID 7 (F): HA 4.365 4.365 4.237 0.128 RESID 7 (F): C 178.168 178.168 178.118 0.050 RESID 7 (F): CA 61.400 61.400 61.757 -0.357 RESID 7 (F): CB 39.174 39.174 38.632 0.542 RESID 7 (F): H 7.950 7.950 8.118 -0.168 RESID 8 (K): N 119.370 119.370 119.283 0.087 RESID 8 (K): HA 3.807 3.807 3.826 -0.019 RESID 8 (K): C 179.501 179.501 179.257 0.244 RESID 8 (K): CA 60.102 60.102 58.827 1.275 RESID 8 (K): CB 31.793 31.793 31.657 0.136 RESID 8 (K): H 8.214 8.214 8.240 -0.026 RESID 9 (Q): N 120.219 120.219 119.242 0.977 RESID 9 (Q): HA 4.075 4.075 3.979 0.096 RESID 9 (Q): C 178.818 178.818 178.293 0.525 RESID 9 (Q): CA 58.598 58.598 59.425 -0.827 RESID 9 (Q): CB 28.100 28.100 28.745 -0.645 RESID 9 (Q): H 7.859 7.859 8.235 -0.376 RESID 10 (R): N 122.005 122.005 119.614 2.391 RESID 10 (R): HA 4.053 4.053 3.919 0.134 RESID 10 (R): C 179.057 179.057 178.543 0.514 RESID 10 (R): CA 59.075 59.075 58.842 0.233 RESID 10 (R): CB 30.535 30.535 29.802 0.734 RESID 10 (R): H 8.135 8.135 7.902 0.233 RESID 11 (L): N 120.796 120.796 119.157 1.639 RESID 11 (L): HA 3.641 3.641 3.746 -0.105 RESID 11 (L): C 177.921 177.921 178.558 -0.637 RESID 11 (L): CA 57.226 57.226 57.770 -0.544 RESID 11 (L): CB 40.604 40.604 41.612 -1.008 RESID 11 (L): H 8.066 8.066 7.972 0.094 RESID 12 (A): N 121.596 121.596 121.334 0.262 RESID 12 (A): HA 4.013 4.013 3.839 0.174 RESID 12 (A): C 180.299 180.299 179.137 1.162 RESID 12 (A): CA 55.055 55.055 55.087 -0.032 RESID 12 (A): CB 17.431 17.431 17.918 -0.487 RESID 12 (A): H 7.670 7.670 7.932 -0.262 RESID 13 (A): N 121.486 121.486 121.494 -0.008 RESID 13 (A): HA 4.162 4.162 3.994 0.168 RESID 13 (A): C 180.732 180.732 179.395 1.337 RESID 13 (A): CA 54.881 54.881 54.845 0.036 RESID 13 (A): CB 17.816 17.816 18.381 -0.566 RESID 13 (A): H 7.601 7.601 7.743 -0.142 RESID 14 (I): N 121.912 121.912 118.158 3.754 RESID 14 (I): HA 3.674 3.674 3.167 0.507 RESID 14 (I): C 177.883 177.883 178.201 -0.318 RESID 14 (I): CA 65.821 65.821 63.895 1.926 RESID 14 (I): CB 38.078 38.078 36.046 2.032 RESID 14 (I): H 7.843 7.843 7.925 -0.082 RESID 15 (K): N 121.705 121.705 120.715 0.990 RESID 15 (K): HA 3.837 3.837 4.047 -0.210 RESID 15 (K): C 178.896 178.896 179.374 -0.478 RESID 15 (K): CA 60.438 60.438 60.288 0.150 RESID 15 (K): CB 32.117 32.117 32.487 -0.370 RESID 15 (K): H 8.439 8.439 8.087 0.352 RESID 16 (T): N 115.218 115.218 116.928 -1.710 RESID 16 (T): HA 3.919 3.919 3.960 -0.041 RESID 16 (T): C 176.872 176.872 177.004 -0.132 RESID 16 (T): CA 66.297 66.297 66.982 -0.685 RESID 16 (T): CB 69.045 69.045 68.684 0.361 RESID 16 (T): H 7.936 7.936 8.189 -0.253 RESID 17 (R): N 122.508 122.508 121.238 1.270 RESID 17 (R): HA 4.019 4.019 4.120 -0.101 RESID 17 (R): C 178.281 178.281 178.756 -0.475 RESID 17 (R): CA 58.970 58.970 59.435 -0.465 RESID 17 (R): CB 30.138 30.138 30.025 0.113 RESID 17 (R): H 7.781 7.781 8.340 -0.559 RESID 18 (C): N 119.296 119.296 117.828 1.468 RESID 18 (C): HA 3.474 3.474 4.306 -0.832 RESID 18 (C): C 176.151 176.151 176.303 -0.152 RESID 18 (C): CA 61.355 61.355 61.820 -0.465 RESID 18 (C): CB 26.572 26.572 27.603 -1.031 RESID 18 (C): H 8.158 8.158 8.216 -0.058 RESID 19 (Q): N 116.825 116.825 118.136 -1.311 RESID 19 (Q): HA 4.040 4.040 4.278 -0.238 RESID 19 (Q): C 176.178 176.178 178.106 -1.928 RESID 19 (Q): CA 57.379 57.379 58.599 -1.220 RESID 19 (Q): CB 28.284 28.284 29.136 -0.852 RESID 19 (Q): H 7.523 7.523 7.885 -0.362 RESID 20 (A): N 121.265 121.265 120.052 1.213 RESID 20 (A): HA 4.361 4.361 4.199 0.162 RESID 20 (A): C 177.491 177.491 177.723 -0.232 RESID 20 (A): CA 51.870 51.870 53.305 -1.435 RESID 20 (A): CB 19.191 19.191 19.499 -0.308 RESID 20 (A): H 7.322 7.322 7.939 -0.617 RESID 21 (L): N 120.570 120.570 115.025 5.545 RESID 21 (L): HA 4.030 4.030 3.842 0.188 RESID 21 (L): C 177.889 177.889 177.297 0.592 RESID 21 (L): CA 55.960 55.960 55.316 0.643 RESID 21 (L): CB 42.488 42.488 38.755 3.733 RESID 21 (L): H 7.200 7.200 7.900 -0.700 RESID 22 (G): N 109.881 109.881 104.532 5.349 RESID 22 (G): C 174.896 174.896 175.472 -0.576 RESID 22 (G): CA 45.562 45.562 44.972 0.590 RESID 22 (G): H 8.454 8.454 7.993 0.461 RESID 23 (G): N 107.014 107.014 109.528 -2.514 RESID 23 (G): C 174.347 174.347 174.163 0.184 RESID 23 (G): CA 45.514 45.514 45.660 -0.146 RESID 23 (G): H 7.759 7.759 8.113 -0.354 RESID 24 (S): N 116.572 116.572 113.399 3.173 RESID 24 (S): HA 4.519 4.519 4.486 0.033 RESID 24 (S): C 175.184 175.184 173.850 1.334 RESID 24 (S): CA 57.853 57.853 57.518 0.335 RESID 24 (S): CB 64.487 64.487 64.517 -0.030 RESID 24 (S): H 8.096 8.096 7.822 0.274 RESID 25 (E): N 126.083 126.083 125.272 0.811 RESID 25 (E): HA 3.853 3.853 3.998 -0.145 RESID 25 (E): C 178.773 178.773 177.078 1.695 RESID 25 (E): CA 59.974 59.974 59.176 0.798 RESID 25 (E): CB 29.182 29.182 29.270 -0.088 RESID 25 (E): H 9.042 9.042 8.775 0.267 RESID 26 (A): N 121.614 121.614 121.249 0.365 RESID 26 (A): HA 4.147 4.147 4.334 -0.187 RESID 26 (A): C 180.987 180.987 179.629 1.358 RESID 26 (A): CA 54.991 54.991 53.717 1.274 RESID 26 (A): CB 18.099 18.099 18.249 -0.150 RESID 26 (A): H 8.514 8.514 7.918 0.596 RESID 27 (E): N 119.564 119.564 120.115 -0.551 RESID 27 (E): HA 4.111 4.111 4.010 0.101 RESID 27 (E): C 179.198 179.198 178.622 0.576 RESID 27 (E): CA 58.826 58.826 58.803 0.023 RESID 27 (E): CB 29.958 29.958 28.682 1.276 RESID 27 (E): H 7.757 7.757 8.514 -0.757 RESID 28 (C): N 120.060 120.060 117.150 2.910 RESID 28 (C): HA 4.131 4.131 3.957 0.174 RESID 28 (C): C 176.521 176.521 176.798 -0.277 RESID 28 (C): CA 63.711 63.711 62.697 1.014 RESID 28 (C): CB 26.601 26.601 25.645 0.956 RESID 28 (C): H 8.145 8.145 7.880 0.265 RESID 29 (A): N 122.930 122.930 122.317 0.613 RESID 29 (A): HA 4.210 4.210 3.991 0.219 RESID 29 (A): C 179.659 179.659 179.187 0.472 RESID 29 (A): CA 54.894 54.894 55.344 -0.450 RESID 29 (A): CB 17.701 17.701 17.914 -0.213 RESID 29 (A): H 8.342 8.342 7.816 0.526 RESID 30 (A): N 121.235 121.235 120.963 0.272 RESID 30 (A): HA 4.225 4.225 3.994 0.231 RESID 30 (A): C 180.452 180.452 179.472 0.980 RESID 30 (A): CA 54.960 54.960 54.868 0.092 RESID 30 (A): CB 17.749 17.749 18.350 -0.601 RESID 30 (A): H 7.676 7.676 7.693 -0.017 RESID 31 (F): N 121.297 121.297 119.535 1.762 RESID 31 (F): HA 4.341 4.341 4.215 0.126 RESID 31 (F): C 177.355 177.355 177.780 -0.425 RESID 31 (F): CA 61.019 61.019 59.999 1.020 RESID 31 (F): CB 39.314 39.314 38.591 0.723 RESID 31 (F): H 8.086 8.086 8.160 -0.074 RESID 32 (E): N 119.861 119.861 120.165 -0.304 RESID 32 (E): HA 3.784 3.784 3.885 -0.101 RESID 32 (E): C 178.906 178.906 178.846 0.060 RESID 32 (E): CA 59.944 59.944 60.127 -0.183 RESID 32 (E): CB 28.943 28.943 29.558 -0.615 RESID 32 (E): H 8.417 8.417 8.321 0.096 RESID 33 (K): N 118.133 118.133 119.521 -1.388 RESID 33 (K): HA 4.044 4.044 3.981 0.063 RESID 33 (K): C 179.471 179.471 178.850 0.621 RESID 33 (K): CA 59.397 59.397 59.570 -0.173 RESID 33 (K): CB 32.231 32.231 32.336 -0.105 RESID 33 (K): H 7.491 7.491 7.946 -0.455 RESID 34 (E): N 121.763 121.763 119.744 2.019 RESID 34 (E): HA 4.117 4.117 3.932 0.185 RESID 34 (E): C 179.955 179.955 179.151 0.804 RESID 34 (E): CA 59.516 59.516 59.470 0.046 RESID 34 (E): CB 29.463 29.463 29.485 -0.022 RESID 34 (E): H 7.699 7.699 7.946 -0.247 RESID 35 (I): N 121.167 121.167 119.228 1.939 RESID 35 (I): HA 3.783 3.783 3.635 0.148 RESID 35 (I): C 177.219 177.219 178.097 -0.878 RESID 35 (I): CA 63.961 63.961 63.927 0.034 RESID 35 (I): CB 37.656 37.656 36.642 1.014 RESID 35 (I): H 8.120 8.120 7.964 0.156 RESID 36 (A): N 124.132 124.132 123.008 1.124 RESID 36 (A): HA 4.346 4.346 4.150 0.196 RESID 36 (A): C 180.915 180.915 179.632 1.283 RESID 36 (A): CA 55.004 55.004 55.158 -0.154 RESID 36 (A): CB 17.760 17.760 18.143 -0.383 RESID 36 (A): H 8.161 8.161 8.069 0.092 RESID 37 (A): N 121.980 121.980 121.030 0.950 RESID 37 (A): HA 4.190 4.190 4.217 -0.027 RESID 37 (A): C 180.126 180.126 179.756 0.370 RESID 37 (A): CA 55.040 55.040 54.407 0.633 RESID 37 (A): CB 17.600 17.600 18.459 -0.859 RESID 37 (A): H 7.887 7.887 7.977 -0.090 RESID 38 (F): N 121.517 121.517 119.787 1.730 RESID 38 (F): HA 4.193 4.193 4.197 -0.004 RESID 38 (F): C 177.044 177.044 177.617 -0.573 RESID 38 (F): CA 61.485 61.485 60.561 0.924 RESID 38 (F): CB 39.077 39.077 38.997 0.080 RESID 38 (F): H 7.751 7.751 8.205 -0.454 RESID 39 (E): N 118.815 118.815 118.076 0.739 RESID 39 (E): HA 3.638 3.638 3.904 -0.266 RESID 39 (E): C 179.591 179.591 178.891 0.700 RESID 39 (E): CA 60.421 60.421 59.587 0.834 RESID 39 (E): CB 29.862 29.862 29.231 0.631 RESID 39 (E): H 8.746 8.746 8.591 0.155 RESID 40 (S): N 115.384 115.384 115.645 -0.261 RESID 40 (S): HA 4.176 4.176 4.201 -0.025 RESID 40 (S): C 177.354 177.354 177.035 0.319 RESID 40 (S): CA 61.771 61.771 61.419 0.352 RESID 40 (S): CB 62.786 62.786 63.102 -0.316 RESID 40 (S): H 8.171 8.171 8.206 -0.035 RESID 41 (E): N 123.650 123.650 121.535 2.115 RESID 41 (E): HA 4.073 4.073 4.237 -0.164 RESID 41 (E): C 179.360 179.360 178.597 0.763 RESID 41 (E): CA 59.510 59.510 58.739 0.771 RESID 41 (E): CB 29.521 29.521 30.051 -0.530 RESID 41 (E): H 7.819 7.819 7.920 -0.101 RESID 42 (L): N 119.352 119.352 118.567 0.785 RESID 42 (L): HA 3.767 3.767 3.421 0.346 RESID 42 (L): C 179.152 179.152 178.517 0.635 RESID 42 (L): CA 56.964 56.964 56.985 -0.021 RESID 42 (L): CB 41.492 41.492 41.995 -0.503 RESID 42 (L): H 7.816 7.816 7.864 -0.048 RESID 43 (Q): N 118.423 118.423 117.341 1.082 RESID 43 (Q): HA 3.958 3.958 4.051 -0.093 RESID 43 (Q): C 177.081 177.081 177.291 -0.210 RESID 43 (Q): CA 58.165 58.165 57.887 0.278 RESID 43 (Q): CB 28.207 28.207 28.330 -0.123 RESID 43 (Q): H 7.785 7.785 8.013 -0.228 RESID 44 (A): N 120.300 120.300 120.399 -0.099 RESID 44 (A): HA 4.161 4.161 4.203 -0.042 RESID 44 (A): C 177.823 177.823 178.899 -1.076 RESID 44 (A): CA 53.156 53.156 53.260 -0.104 RESID 44 (A): CB 18.425 18.425 18.713 -0.288 RESID 44 (A): H 7.380 7.380 7.683 -0.303 RESID 45 (Y): N 118.887 118.887 118.233 0.654 RESID 45 (Y): HA 4.373 4.373 4.106 0.267 RESID 45 (Y): C 176.018 176.018 177.179 -1.161 RESID 45 (Y): CA 58.749 58.749 60.448 -1.699 RESID 45 (Y): CB 38.797 38.797 38.444 0.353 RESID 45 (Y): H 7.438 7.438 7.675 -0.237 RESID 46 (K): N 124.177 124.177 114.395 9.782 RESID 46 (K): HA 4.186 4.186 4.315 -0.129 RESID 46 (K): C 176.900 176.900 177.198 -0.298 RESID 46 (K): CA 56.718 56.718 56.848 -0.130 RESID 46 (K): CB 32.774 32.774 33.628 -0.854 RESID 46 (K): H 7.884 7.884 8.238 -0.354 RESID 47 (G): N 109.590 109.590 108.372 1.218 RESID 47 (G): C 174.029 174.029 175.406 -1.377 RESID 47 (G): CA 45.597 45.597 46.436 -0.839 RESID 47 (G): H 7.662 7.662 8.457 -0.795 RESID 48 (K): N 120.521 120.521 121.879 -1.358 RESID 48 (K): HA 3.921 3.921 4.098 -0.177 RESID 48 (K): C 177.262 177.262 178.676 -1.414 RESID 48 (K): CA 56.345 56.345 58.582 -2.237 RESID 48 (K): CB 32.878 32.878 32.328 0.550 RESID 48 (K): H 8.049 8.049 7.589 0.460 RESID 49 (G): N 110.678 110.678 105.668 5.010 RESID 49 (G): C 173.842 173.842 174.251 -0.409 RESID 49 (G): CA 45.585 45.585 45.720 -0.135 RESID 49 (G): H 8.604 8.604 8.226 0.378 RESID 50 (N): N 120.298 120.298 118.090 2.208 RESID 50 (N): HA 4.956 4.956 5.093 -0.137 RESID 50 (N): C 177.904 177.904 174.449 3.455 RESID 50 (N): CA 51.649 51.649 50.306 1.343 RESID 50 (N): CB 38.943 38.943 38.234 0.709 RESID 50 (N): H 8.045 8.045 8.062 -0.017 RESID 51 (P): HA 4.272 4.272 4.487 -0.215 RESID 51 (P): C 178.931 178.931 178.285 0.646 RESID 51 (P): CA 65.109 65.109 64.334 0.775 RESID 51 (P): CB 31.834 31.834 32.093 -0.259 RESID 52 (E): N 119.291 119.291 119.513 -0.222 RESID 52 (E): HA 4.059 4.059 3.975 0.084 RESID 52 (E): C 178.805 178.805 178.284 0.521 RESID 52 (E): CA 59.173 59.173 59.148 0.025 RESID 52 (E): CB 28.685 28.685 28.005 0.680 RESID 52 (E): H 8.344 8.344 8.630 -0.286 RESID 53 (V): N 120.013 120.013 119.831 0.182 RESID 53 (V): HA 3.502 3.502 3.793 -0.291 RESID 53 (V): C 177.587 177.587 177.960 -0.373 RESID 53 (V): CA 65.946 65.946 65.326 0.620 RESID 53 (V): CB 31.475 31.475 30.896 0.579 RESID 53 (V): H 7.304 7.304 7.524 -0.220 RESID 54 (E): N 119.848 119.848 120.031 -0.183 RESID 54 (E): HA 4.048 4.048 3.949 0.099 RESID 54 (E): C 178.910 178.910 178.622 0.288 RESID 54 (E): CA 58.857 58.857 60.003 -1.146 RESID 54 (E): CB 28.699 28.699 28.932 -0.233 RESID 54 (E): H 7.820 7.820 8.456 -0.636 RESID 55 (A): N 121.463 121.463 121.848 -0.385 RESID 55 (A): HA 4.145 4.145 4.106 0.039 RESID 55 (A): C 180.920 180.920 179.915 1.005 RESID 55 (A): CA 55.259 55.259 55.130 0.128 RESID 55 (A): CB 17.800 17.800 18.202 -0.402 RESID 55 (A): H 7.701 7.701 7.722 -0.021 RESID 56 (L): N 120.343 120.343 118.571 1.772 RESID 56 (L): HA 4.145 4.145 3.840 0.305 RESID 56 (L): C 178.721 178.721 179.454 -0.733 RESID 56 (L): CA 57.899 57.899 57.941 -0.042 RESID 56 (L): CB 42.198 42.198 41.250 0.948 RESID 56 (L): H 7.656 7.656 7.802 -0.146 RESID 57 (R): N 119.950 119.950 119.035 0.915 RESID 57 (R): HA 3.821 3.821 3.936 -0.115 RESID 57 (R): C 179.667 179.667 178.761 0.906 RESID 57 (R): CA 60.187 60.187 60.105 0.083 RESID 57 (R): CB 29.185 29.185 30.034 -0.849 RESID 57 (R): H 8.350 8.350 8.457 -0.107 RESID 58 (K): N 120.501 120.501 120.284 0.217 RESID 58 (K): HA 4.030 4.030 3.982 0.048 RESID 58 (K): C 179.448 179.448 178.820 0.628 RESID 58 (K): CA 59.578 59.578 59.800 -0.222 RESID 58 (K): CB 32.369 32.369 32.254 0.115 RESID 58 (K): H 7.989 7.989 8.164 -0.175 RESID 59 (E): HA 4.144 4.144 3.896 0.248 RESID 59 (E): C 178.877 178.877 178.897 -0.020 RESID 59 (E): CA 59.419 59.419 59.752 -0.333 RESID 59 (E): CB 29.233 29.233 29.593 -0.360 RESID 59 (E): H 7.891 7.891 8.099 -0.208 RESID 60 (A): N 122.069 122.069 121.696 0.373 RESID 60 (A): HA 3.936 3.936 3.984 -0.048 RESID 60 (A): C 178.379 178.379 179.582 -1.203 RESID 60 (A): CA 54.894 54.894 55.182 -0.288 RESID 60 (A): CB 17.528 17.528 18.113 -0.585 RESID 60 (A): H 8.480 8.480 8.334 0.146 RESID 61 (A): N 121.446 121.446 121.132 0.314 RESID 61 (A): HA 4.145 4.145 3.935 0.210 RESID 61 (A): C 178.579 178.579 179.381 -0.802 RESID 61 (A): CA 55.440 55.440 55.067 0.373 RESID 61 (A): CB 18.166 18.166 18.412 -0.246 RESID 61 (A): H 7.702 7.702 8.043 -0.341 RESID 62 (A): N 119.705 119.705 121.711 -2.006 RESID 62 (A): HA 4.032 4.032 3.997 0.035 RESID 62 (A): C 180.829 180.829 179.615 1.214 RESID 62 (A): CA 54.795 54.795 54.837 -0.042 RESID 62 (A): CB 17.672 17.672 18.478 -0.806 RESID 62 (A): H 7.818 7.818 7.801 0.017 RESID 63 (I): N 121.021 121.021 119.785 1.236 RESID 63 (I): HA 3.851 3.851 4.112 -0.261 RESID 63 (I): C 178.076 178.076 178.061 0.015 RESID 63 (I): CA 64.688 64.688 65.291 -0.603 RESID 63 (I): CB 37.955 37.955 37.643 0.312 RESID 63 (I): H 7.876 7.876 8.200 -0.324 RESID 64 (R): N 121.460 121.460 120.513 0.947 RESID 64 (R): HA 3.891 3.891 3.928 -0.037 RESID 64 (R): C 178.617 178.617 177.968 0.649 RESID 64 (R): CA 60.327 60.327 58.927 1.400 RESID 64 (R): CB 29.322 29.322 29.290 0.032 RESID 64 (R): H 8.023 8.023 8.211 -0.188 RESID 65 (D): N 119.343 119.343 119.354 -0.011 RESID 65 (D): HA 4.385 4.385 4.315 0.070 RESID 65 (D): C 178.827 178.827 178.826 0.001 RESID 65 (D): CA 57.313 57.313 57.212 0.100 RESID 65 (D): CB 40.363 40.363 40.076 0.287 RESID 65 (D): H 8.046 8.046 8.241 -0.195 RESID 66 (E): N 121.291 121.291 120.781 0.510 RESID 66 (E): HA 4.038 4.038 3.649 0.389 RESID 66 (E): C 178.410 178.410 178.670 -0.260 RESID 66 (E): CA 58.893 58.893 59.296 -0.403 RESID 66 (E): CB 29.476 29.476 29.369 0.107 RESID 66 (E): H 7.931 7.931 7.980 -0.049 RESID 67 (C): N 117.825 117.825 117.900 -0.075 RESID 67 (C): HA 4.199 4.199 4.113 0.086 RESID 67 (C): C 176.095 176.095 177.039 -0.944 RESID 67 (C): CA 61.485 61.485 64.414 -2.929 RESID 67 (C): CB 27.011 27.011 27.633 -0.622 RESID 67 (C): H 8.009 8.009 8.152 -0.143 RESID 68 (Q): N 118.847 118.847 117.974 0.873 RESID 68 (Q): HA 4.117 4.117 4.031 0.086 RESID 68 (Q): C 177.110 177.110 178.665 -1.555 RESID 68 (Q): CA 57.454 57.454 58.633 -1.179 RESID 68 (Q): CB 28.348 28.348 28.160 0.188 RESID 68 (Q): H 7.906 7.906 7.888 0.018 RESID 69 (A): N 122.260 122.260 123.271 -1.011 RESID 69 (A): HA 4.103 4.103 4.098 0.005 RESID 69 (A): C 178.367 178.367 179.844 -1.477 RESID 69 (A): CA 53.682 53.682 54.754 -1.072 RESID 69 (A): CB 18.196 18.196 18.198 -0.002 RESID 69 (A): H 7.648 7.648 7.809 -0.161 RESID 70 (Y): N 117.039 117.039 116.540 0.499 RESID 70 (Y): HA 4.410 4.410 4.327 0.083 RESID 70 (Y): C 176.061 176.061 176.777 -0.716 RESID 70 (Y): CA 58.456 58.456 58.967 -0.511 RESID 70 (Y): CB 38.211 38.211 37.803 0.408 RESID 70 (Y): H 7.541 7.541 7.877 -0.336 RESID 71 (R): N 120.503 120.503 118.117 2.386 RESID 71 (R): HA 4.244 4.244 4.340 -0.096 RESID 71 (R): C 175.759 175.759 176.102 -0.343 RESID 71 (R): CA 56.020 56.020 55.398 0.622 RESID 71 (R): CB 30.629 30.629 29.212 1.417 RESID 71 (R): H 7.541 7.541 7.407 0.134 RESID 72 (H): N 120.119 120.119 116.780 3.339 RESID 72 (H): HA 4.664 4.664 4.313 0.351 RESID 72 (H): C 173.738 173.738 174.535 -0.797 RESID 72 (H): CA 55.393 55.393 56.874 -1.481 RESID 72 (H): CB 29.761 29.761 28.106 1.655 RESID 72 (H): H 8.126 8.126 8.029 0.097 N HA C CA CB H RESID 4 (W): 0.087 0.330 0.309 -1.090 0.141 0.338 RESID 5 (A): 0.949 -0.112 1.021 -0.377 0.068 0.474 RESID 6 (E): -1.097 -0.006 0.309 -0.167 -0.471 -0.076 RESID 7 (F): 1.090 0.128 0.050 -0.357 0.542 -0.168 RESID 8 (K): 0.087 -0.019 0.244 1.275 0.136 -0.026 RESID 9 (Q): 0.977 0.096 0.525 -0.827 -0.645 -0.376 RESID 10 (R): 2.391 0.134 0.514 0.233 0.734 0.233 RESID 11 (L): 1.639 -0.105 -0.637 -0.544 -1.008 0.094 RESID 12 (A): 0.262 0.174 1.162 -0.032 -0.487 -0.262 RESID 13 (A): -0.008 0.168 1.337 0.036 -0.566 -0.142 RESID 14 (I): 3.754 0.507 -0.318 1.926 2.032 -0.082 RESID 15 (K): 0.990 -0.210 -0.478 0.150 -0.370 0.352 RESID 16 (T): -1.710 -0.041 -0.132 -0.685 0.361 -0.253 RESID 17 (R): 1.270 -0.101 -0.475 -0.465 0.113 -0.559 RESID 18 (C): 1.468 -0.832 -0.152 -0.465 -1.031 -0.058 RESID 19 (Q): -1.311 -0.238 -1.928 -1.220 -0.852 -0.362 RESID 20 (A): 1.213 0.162 -0.232 -1.435 -0.308 -0.617 RESID 21 (L): 5.545 0.188 0.592 0.643 3.733 -0.700 RESID 22 (G): 5.349 ----- -0.576 0.590 ----- 0.461 RESID 23 (G): -2.514 ----- 0.184 -0.146 ----- -0.354 RESID 24 (S): 3.173 0.033 1.334 0.335 -0.030 0.274 RESID 25 (E): 0.811 -0.145 1.695 0.798 -0.088 0.267 RESID 26 (A): 0.365 -0.187 1.358 1.274 -0.150 0.596 RESID 27 (E): -0.551 0.101 0.576 0.023 1.276 -0.757 RESID 28 (C): 2.910 0.174 -0.277 1.014 0.956 0.265 RESID 29 (A): 0.613 0.219 0.472 -0.450 -0.213 0.526 RESID 30 (A): 0.272 0.231 0.980 0.092 -0.601 -0.017 RESID 31 (F): 1.762 0.126 -0.425 1.020 0.723 -0.074 RESID 32 (E): -0.304 -0.101 0.060 -0.183 -0.615 0.096 RESID 33 (K): -1.388 0.063 0.621 -0.173 -0.105 -0.455 RESID 34 (E): 2.019 0.185 0.804 0.046 -0.022 -0.247 RESID 35 (I): 1.939 0.148 -0.878 0.034 1.014 0.156 RESID 36 (A): 1.124 0.196 1.283 -0.154 -0.383 0.092 RESID 37 (A): 0.950 -0.027 0.370 0.633 -0.859 -0.090 RESID 38 (F): 1.730 -0.004 -0.573 0.924 0.080 -0.454 RESID 39 (E): 0.739 -0.266 0.700 0.834 0.631 0.155 RESID 40 (S): -0.261 -0.025 0.319 0.352 -0.316 -0.035 RESID 41 (E): 2.115 -0.164 0.763 0.771 -0.530 -0.101 RESID 42 (L): 0.785 0.346 0.635 -0.021 -0.503 -0.048 RESID 43 (Q): 1.082 -0.093 -0.210 0.278 -0.123 -0.228 RESID 44 (A): -0.099 -0.042 -1.076 -0.104 -0.288 -0.303 RESID 45 (Y): 0.654 0.267 -1.161 -1.699 0.353 -0.237 RESID 46 (K): 9.782 -0.129 -0.298 -0.130 -0.854 -0.354 RESID 47 (G): 1.218 ----- -1.377 -0.839 ----- -0.795 RESID 48 (K): -1.358 -0.177 -1.414 -2.237 0.550 0.460 RESID 49 (G): 5.010 ----- -0.409 -0.135 ----- 0.378 RESID 50 (N): 2.208 -0.137 3.455 1.343 0.709 -0.017 RESID 51 (P): ----- -0.215 0.646 0.775 -0.259 ----- RESID 52 (E): -0.222 0.084 0.521 0.025 0.680 -0.286 RESID 53 (V): 0.182 -0.291 -0.373 0.620 0.579 -0.220 RESID 54 (E): -0.183 0.099 0.288 -1.146 -0.233 -0.636 RESID 55 (A): -0.385 0.039 1.005 0.128 -0.402 -0.021 RESID 56 (L): 1.772 0.305 -0.733 -0.042 0.948 -0.146 RESID 57 (R): 0.915 -0.115 0.906 0.083 -0.849 -0.107 RESID 58 (K): 0.217 0.048 0.628 -0.222 0.115 -0.175 RESID 59 (E): ----- 0.248 -0.020 -0.333 -0.360 -0.208 RESID 60 (A): 0.373 -0.048 -1.203 -0.288 -0.585 0.146 RESID 61 (A): 0.314 0.210 -0.802 0.373 -0.246 -0.341 RESID 62 (A): -2.006 0.035 1.214 -0.042 -0.806 0.017 RESID 63 (I): 1.236 -0.261 0.015 -0.603 0.312 -0.324 RESID 64 (R): 0.947 -0.037 0.649 1.400 0.032 -0.188 RESID 65 (D): -0.011 0.070 0.001 0.100 0.287 -0.195 RESID 66 (E): 0.510 0.389 -0.260 -0.403 0.107 -0.049 RESID 67 (C): -0.075 0.086 -0.944 -2.929 -0.622 -0.143 RESID 68 (Q): 0.873 0.086 -1.555 -1.179 0.188 0.018 RESID 69 (A): -1.011 0.005 -1.477 -1.072 -0.002 -0.161 RESID 70 (Y): 0.499 0.083 -0.716 -0.511 0.408 -0.336 RESID 71 (R): 2.386 -0.096 -0.343 0.622 1.417 0.134 RESID 72 (H): 3.339 0.351 -0.797 -1.481 1.655 0.097 DATA CS_STAT_INFO N RMS: 2.144 ppm Count: 67 Average Difference: -1.006 +/- 1.908 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 74 Average Difference: -0.057 +/- 0.215 ppm DATA CS_STAT_INFO C RMS: 0.905 ppm Count: 70 Average Difference: -0.077 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 1.113 ppm Count: 70 Average Difference: 0.164 +/- 1.109 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 66 Average Difference: -0.043 +/- 0.844 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 68 Average Difference: 0.091 +/- 0.309 ppm