For BMRB entry 25543: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.626 -1.343 RESID 7 (Q): HA 4.135 4.135 3.913 0.222 RESID 7 (Q): C 174.902 174.902 177.888 -2.986 RESID 7 (Q): CA 57.318 57.318 59.454 -2.136 RESID 7 (Q): CB 28.700 28.700 27.736 0.964 RESID 7 (Q): H 8.340 8.340 8.673 -0.333 RESID 8 (Q): N 120.710 120.710 118.365 2.345 RESID 8 (Q): HA 4.047 4.047 4.019 0.028 RESID 8 (Q): C 174.564 174.564 177.792 -3.228 RESID 8 (Q): CA 58.101 58.101 58.806 -0.705 RESID 8 (Q): CB 28.494 28.494 27.848 0.646 RESID 8 (Q): H 8.434 8.434 8.672 -0.238 RESID 9 (A): N 122.740 122.740 122.914 -0.174 RESID 9 (A): HA 4.193 4.193 4.388 -0.195 RESID 9 (A): C 177.504 177.504 179.491 -1.987 RESID 9 (A): CA 54.582 54.582 54.535 0.047 RESID 9 (A): CB 18.131 18.131 18.256 -0.125 RESID 9 (A): H 8.144 8.144 7.866 0.278 RESID 10 (V): N 120.344 120.344 119.200 1.144 RESID 10 (V): HA 3.795 3.795 3.704 0.091 RESID 10 (V): C 175.143 175.143 177.825 -2.682 RESID 10 (V): CA 65.426 65.426 65.258 0.168 RESID 10 (V): CB 32.068 32.068 31.450 0.618 RESID 10 (V): H 7.854 7.854 7.877 -0.023 RESID 11 (L): N 121.896 121.896 120.660 1.236 RESID 11 (L): HA 4.135 4.135 3.894 0.241 RESID 11 (L): C 177.143 177.143 178.317 -1.174 RESID 11 (L): CA 57.690 57.690 58.377 -0.687 RESID 11 (L): CB 41.643 41.643 41.630 0.013 RESID 11 (L): H 7.936 7.936 8.734 -0.798 RESID 12 (E): N 120.197 120.197 118.242 1.955 RESID 12 (E): HA 4.140 4.140 3.860 0.280 RESID 12 (E): C 175.602 175.602 179.232 -3.630 RESID 12 (E): CA 58.506 58.506 59.361 -0.855 RESID 12 (E): CB 29.257 29.257 28.997 0.260 RESID 12 (E): H 8.310 8.310 8.059 0.251 RESID 13 (Q): N 120.843 120.843 120.022 0.821 RESID 13 (Q): HA 3.918 3.918 4.070 -0.152 RESID 13 (Q): C 174.656 174.656 178.443 -3.787 RESID 13 (Q): CA 58.421 58.421 58.647 -0.226 RESID 13 (Q): CB 28.104 28.104 28.368 -0.264 RESID 13 (Q): H 8.073 8.073 8.497 -0.424 RESID 14 (E): N 119.589 119.589 119.994 -0.405 RESID 14 (E): HA 4.098 4.098 3.989 0.109 RESID 14 (E): C 176.412 176.412 179.081 -2.669 RESID 14 (E): CA 59.276 59.276 59.553 -0.277 RESID 14 (E): CB 29.319 29.319 29.276 0.044 RESID 14 (E): H 8.340 8.340 7.968 0.372 RESID 15 (R): N 120.353 120.353 118.920 1.433 RESID 15 (R): HA 3.980 3.980 3.991 -0.011 RESID 15 (R): C 175.896 175.896 178.632 -2.736 RESID 15 (R): CA 59.503 59.503 59.213 0.290 RESID 15 (R): CB 29.834 29.834 29.925 -0.091 RESID 15 (R): H 7.995 7.995 8.294 -0.299 RESID 16 (R): N 120.490 120.490 119.952 0.538 RESID 16 (R): HA 4.034 4.034 4.279 -0.245 RESID 16 (R): C 176.476 176.476 178.304 -1.828 RESID 16 (R): CA 59.368 59.368 59.596 -0.228 RESID 16 (R): CB 29.832 29.832 29.971 -0.139 RESID 16 (R): H 8.169 8.169 8.109 0.060 RESID 17 (D): N 120.965 120.965 119.120 1.845 RESID 17 (D): HA 4.439 4.439 4.265 0.174 RESID 17 (D): C 176.291 176.291 178.809 -2.518 RESID 17 (D): CA 57.252 57.252 57.681 -0.429 RESID 17 (D): CB 39.909 39.909 40.722 -0.813 RESID 17 (D): H 8.684 8.684 8.374 0.310 RESID 18 (R): N 122.128 122.128 118.562 3.566 RESID 18 (R): HA 4.131 4.131 3.993 0.138 RESID 18 (R): C 175.897 175.897 178.862 -2.965 RESID 18 (R): CA 59.153 59.153 58.575 0.578 RESID 18 (R): CB 30.127 30.127 29.459 0.668 RESID 18 (R): H 8.183 8.183 8.105 0.078 RESID 19 (E): N 120.044 120.044 120.237 -0.193 RESID 19 (E): HA 4.017 4.017 3.950 0.067 RESID 19 (E): C 172.902 172.902 179.172 -6.270 RESID 19 (E): CA 59.189 59.189 59.490 -0.301 RESID 19 (E): CB 29.304 29.304 29.484 -0.180 RESID 19 (E): H 8.207 8.207 8.144 0.063 RESID 20 (L): N 121.172 121.172 119.973 1.199 RESID 20 (L): HA 4.132 4.132 3.913 0.219 RESID 20 (L): C 174.935 174.935 179.000 -4.065 RESID 20 (L): CA 57.876 57.876 58.228 -0.353 RESID 20 (L): CB 41.670 41.670 41.076 0.594 RESID 20 (L): H 8.102 8.102 8.158 -0.056 RESID 21 (A): N 120.754 120.754 121.490 -0.736 RESID 21 (A): HA 4.087 4.087 3.910 0.177 RESID 21 (A): C 177.689 177.689 180.017 -2.328 RESID 21 (A): CA 54.670 54.670 55.053 -0.383 RESID 21 (A): CB 17.987 17.987 18.121 -0.134 RESID 21 (A): H 7.864 7.864 7.992 -0.128 RESID 22 (L): N 119.357 119.357 119.223 0.134 RESID 22 (L): HA 4.177 4.177 4.001 0.176 RESID 22 (L): C 175.842 175.842 178.902 -3.060 RESID 22 (L): CA 57.057 57.057 58.037 -0.980 RESID 22 (L): CB 41.963 41.963 41.915 0.048 RESID 22 (L): H 7.901 7.901 8.465 -0.564 RESID 23 (R): N 120.416 120.416 119.717 0.699 RESID 23 (R): HA 4.151 4.151 3.961 0.190 RESID 23 (R): C 176.236 176.236 179.153 -2.917 RESID 23 (R): CA 58.534 58.534 60.158 -1.624 RESID 23 (R): CB 30.157 30.157 30.192 -0.035 RESID 23 (R): H 7.890 7.890 8.135 -0.245 RESID 24 (I): N 121.088 121.088 119.729 1.359 RESID 24 (I): HA 3.877 3.877 3.708 0.169 RESID 24 (I): C 174.946 174.946 177.813 -2.867 RESID 24 (I): CA 63.614 63.614 64.989 -1.375 RESID 24 (I): CB 38.215 38.215 37.502 0.713 RESID 24 (I): H 8.254 8.254 8.519 -0.265 RESID 25 (A): N 124.216 124.216 122.466 1.750 RESID 25 (A): HA 4.222 4.222 4.012 0.210 RESID 25 (A): C 176.883 176.883 180.058 -3.175 RESID 25 (A): CA 54.073 54.073 55.424 -1.351 RESID 25 (A): CB 18.477 18.477 18.159 0.318 RESID 25 (A): H 8.053 8.053 8.280 -0.227 RESID 26 (Q): N 118.617 118.617 117.119 1.498 RESID 26 (Q): HA 4.203 4.203 4.051 0.152 RESID 26 (Q): C 174.564 174.564 178.899 -4.335 RESID 26 (Q): CA 57.219 57.219 58.264 -1.045 RESID 26 (Q): CB 28.869 28.869 28.193 0.676 RESID 26 (Q): H 8.269 8.269 8.653 -0.384 RESID 27 (S): N 116.340 116.340 116.514 -0.174 RESID 27 (S): HA 4.350 4.350 4.228 0.122 RESID 27 (S): C 172.902 172.902 176.520 -3.618 RESID 27 (S): CA 59.941 59.941 62.255 -2.314 RESID 27 (S): CB 63.458 63.458 63.328 0.130 RESID 27 (S): H 8.195 8.195 8.644 -0.449 RESID 28 (E): N 122.168 122.168 121.311 0.857 RESID 28 (E): HA 4.167 4.167 4.093 0.074 RESID 28 (E): C 174.568 174.568 177.891 -3.323 RESID 28 (E): CA 57.876 57.876 58.858 -0.982 RESID 28 (E): CB 29.960 29.960 28.836 1.124 RESID 28 (E): H 8.316 8.316 8.444 -0.128 RESID 29 (A): N 122.950 122.950 121.534 1.416 RESID 29 (A): HA 4.203 4.203 4.195 0.008 RESID 29 (A): C 176.938 176.938 179.503 -2.565 RESID 29 (A): CA 53.357 53.357 54.102 -0.745 RESID 29 (A): CB 18.853 18.853 18.895 -0.042 RESID 29 (A): H 8.029 8.029 7.804 0.225 RESID 30 (E): N 119.092 119.092 116.591 2.501 RESID 30 (E): HA 4.154 4.154 4.236 -0.082 RESID 30 (E): C 174.531 174.531 177.460 -2.929 RESID 30 (E): CA 57.089 57.089 56.568 0.521 RESID 30 (E): CB 29.941 29.941 30.456 -0.515 RESID 30 (E): H 8.104 8.104 7.797 0.307 RESID 31 (L): N 122.322 122.322 119.223 3.099 RESID 31 (L): HA 4.288 4.288 4.010 0.278 RESID 31 (L): C 176.006 176.006 176.365 -0.359 RESID 31 (L): CA 55.698 55.698 56.047 -0.349 RESID 31 (L): CB 42.118 42.118 41.105 1.013 RESID 31 (L): H 8.016 8.016 8.347 -0.331 RESID 32 (I): N 121.365 121.365 116.407 4.958 RESID 32 (I): HA 4.152 4.152 4.091 0.061 RESID 32 (I): CA 61.344 61.344 62.167 -0.823 RESID 32 (I): CB 38.529 38.529 38.023 0.506 RESID 32 (I): H 8.050 8.050 7.531 0.519 RESID 33 (S): N 120.203 120.203 118.197 2.006 RESID 33 (S): HA 4.409 4.409 4.419 -0.010 RESID 33 (S): CA 58.468 58.468 58.788 -0.320 RESID 33 (S): CB 64.021 64.021 61.738 2.283 RESID 33 (S): H 8.391 8.391 8.245 0.146 RESID 34 (D): N 123.136 123.136 122.555 0.581 RESID 34 (D): HA 4.494 4.494 4.495 -0.001 RESID 34 (D): C 175.121 175.121 177.304 -2.183 RESID 34 (D): CA 55.680 55.680 56.939 -1.259 RESID 34 (D): CB 40.678 40.678 40.733 -0.055 RESID 34 (D): H 8.629 8.629 8.346 0.283 RESID 35 (E): N 121.638 121.638 119.788 1.850 RESID 35 (E): HA 4.108 4.108 4.033 0.075 RESID 35 (E): C 174.886 174.886 178.186 -3.300 RESID 35 (E): CA 58.585 58.585 59.177 -0.592 RESID 35 (E): CB 29.533 29.533 28.399 1.134 RESID 35 (E): H 8.579 8.579 8.494 0.085 RESID 36 (A): N 123.946 123.946 122.381 1.565 RESID 36 (A): HA 4.229 4.229 4.031 0.198 RESID 36 (A): C 177.012 177.012 179.940 -2.928 RESID 36 (A): CA 53.808 53.808 54.942 -1.134 RESID 36 (A): CB 18.545 18.545 18.110 0.434 RESID 36 (A): H 8.235 8.235 7.520 0.715 RESID 37 (Q): N 118.885 118.885 118.078 0.807 RESID 37 (Q): HA 4.126 4.126 3.937 0.189 RESID 37 (Q): C 174.897 174.897 178.643 -3.746 RESID 37 (Q): CA 57.401 57.401 58.302 -0.901 RESID 37 (Q): CB 28.781 28.781 28.004 0.777 RESID 37 (Q): H 8.295 8.295 7.806 0.489 RESID 38 (A): N 124.163 124.163 122.401 1.762 RESID 38 (A): HA 4.174 4.174 3.926 0.248 RESID 38 (A): CA 54.096 54.096 55.060 -0.964 RESID 38 (A): CB 18.456 18.456 18.207 0.249 RESID 38 (A): H 8.217 8.217 8.256 -0.039 RESID 39 (D): N 119.226 119.226 119.403 -0.177 RESID 39 (D): HA 4.476 4.476 4.344 0.132 RESID 39 (D): CA 55.844 55.844 57.202 -1.358 RESID 39 (D): CB 40.979 40.979 40.859 0.119 RESID 39 (D): H 8.145 8.145 7.912 0.233 RESID 40 (L): N 121.976 121.976 119.962 2.014 RESID 40 (L): HA 4.065 4.065 3.860 0.205 RESID 40 (L): CA 57.130 57.130 57.773 -0.643 RESID 40 (L): CB 41.962 41.962 41.590 0.372 RESID 40 (L): H 8.018 8.018 8.124 -0.106 RESID 41 (A): N 121.547 121.547 121.006 0.541 RESID 41 (A): HA 4.100 4.100 4.076 0.024 RESID 41 (A): CA 54.059 54.059 55.009 -0.950 RESID 41 (A): CB 18.196 18.196 18.163 0.033 RESID 41 (A): H 8.076 8.076 8.228 -0.152 RESID 42 (L): N 119.599 119.599 119.231 0.368 RESID 42 (L): HA 4.197 4.197 4.031 0.166 RESID 42 (L): CA 56.402 56.402 57.672 -1.270 RESID 42 (L): CB 42.026 42.026 41.927 0.099 RESID 42 (L): H 7.832 7.832 8.046 -0.214 RESID 43 (R): N 120.126 120.126 117.206 2.920 RESID 43 (R): HA 4.121 4.121 4.079 0.042 RESID 43 (R): CA 57.678 57.678 58.670 -0.992 RESID 43 (R): CB 30.194 30.194 30.210 -0.016 RESID 43 (R): H 8.047 8.047 8.217 -0.170 RESID 44 (R): N 120.206 120.206 119.205 1.001 RESID 44 (R): HA 4.239 4.239 4.260 -0.021 RESID 44 (R): C 173.165 173.165 177.690 -4.525 RESID 44 (R): CA 57.111 57.111 58.056 -0.945 RESID 44 (R): CB 30.592 30.592 30.868 -0.276 RESID 44 (R): H 8.206 8.206 7.977 0.229 RESID 45 (S): N 116.312 116.312 116.882 -0.570 RESID 45 (S): HA 4.369 4.369 4.557 -0.188 RESID 45 (S): C 170.903 170.903 174.796 -3.893 RESID 45 (S): CA 59.151 59.151 57.562 1.589 RESID 45 (S): CB 63.539 63.539 61.715 1.824 RESID 45 (S): H 8.171 8.171 7.949 0.222 RESID 46 (L): N 123.524 123.524 124.041 -0.517 RESID 46 (L): HA 4.290 4.290 4.062 0.228 RESID 46 (L): CA 55.719 55.719 57.746 -2.027 RESID 46 (L): CB 42.071 42.071 42.136 -0.065 RESID 46 (L): H 8.168 8.168 7.782 0.387 RESID 47 (D): N 119.853 119.853 116.576 3.277 RESID 47 (D): HA 4.537 4.537 4.570 -0.033 RESID 47 (D): C 173.143 173.143 176.488 -3.345 RESID 47 (D): CA 54.739 54.739 54.673 0.066 RESID 47 (D): CB 40.937 40.937 39.586 1.351 RESID 47 (D): H 8.154 8.154 8.511 -0.357 RESID 48 (S): N 114.867 114.867 114.823 0.044 RESID 48 (S): HA 4.340 4.340 4.176 0.164 RESID 48 (S): C 170.816 170.816 175.063 -4.247 RESID 48 (S): CA 58.345 58.345 60.757 -2.412 RESID 48 (S): CB 63.835 63.835 63.517 0.318 RESID 48 (S): H 7.960 7.960 7.905 0.055 RESID 49 (Y): N 123.355 123.355 121.024 2.331 RESID 49 (Y): HA 4.735 4.735 4.410 0.325 RESID 49 (Y): CA 56.141 56.141 57.176 -1.035 RESID 49 (Y): CB 38.144 38.144 37.980 0.165 RESID 49 (Y): H 8.102 8.102 7.993 0.109 RESID 50 (P): HA 4.427 4.427 4.396 0.031 RESID 50 (P): C 173.908 173.908 176.162 -2.254 RESID 50 (P): CA 63.045 63.045 62.550 0.495 RESID 50 (P): CB 31.892 31.892 32.384 -0.492 RESID 51 (V): N 120.746 120.746 118.767 1.979 RESID 51 (V): HA 4.088 4.088 4.119 -0.031 RESID 51 (V): C 173.504 173.504 175.981 -2.477 RESID 51 (V): CA 62.302 62.302 62.797 -0.495 RESID 51 (V): CB 32.866 32.866 32.630 0.236 RESID 51 (V): H 8.270 8.270 8.106 0.164 RESID 52 (S): N 119.837 119.837 120.571 -0.734 RESID 52 (S): HA 4.429 4.429 4.703 -0.274 RESID 52 (S): C 171.799 171.799 173.435 -1.636 RESID 52 (S): CA 58.088 58.088 57.376 0.712 RESID 52 (S): CB 63.948 63.948 63.798 0.150 RESID 52 (S): H 8.493 8.493 8.332 0.161 RESID 53 (K): N 123.948 123.948 126.713 -2.765 RESID 53 (K): HA 4.271 4.271 4.327 -0.056 RESID 53 (K): C 173.547 173.547 175.791 -2.244 RESID 53 (K): CA 56.500 56.500 56.853 -0.353 RESID 53 (K): CB 32.967 32.967 32.919 0.048 RESID 53 (K): H 8.531 8.531 8.523 0.008 RESID 54 (N): N 119.853 119.853 120.814 -0.961 RESID 54 (N): HA 4.699 4.699 4.773 -0.074 RESID 54 (N): C 172.115 172.115 175.018 -2.903 RESID 54 (N): CA 53.212 53.212 53.724 -0.512 RESID 54 (N): CB 38.801 38.801 39.206 -0.405 RESID 54 (N): H 8.532 8.532 8.874 -0.342 RESID 55 (D): N 121.271 121.271 120.718 0.553 RESID 55 (D): HA 4.574 4.574 4.785 -0.211 RESID 55 (D): C 174.105 174.105 177.420 -3.315 RESID 55 (D): CA 54.159 54.159 54.672 -0.513 RESID 55 (D): CB 41.040 41.040 40.930 0.110 RESID 55 (D): H 8.297 8.297 8.320 -0.023 RESID 56 (G): N 109.368 109.368 108.940 0.428 RESID 56 (G): C 171.941 171.941 174.950 -3.009 RESID 56 (G): CA 45.511 45.511 44.863 0.648 RESID 56 (G): H 8.497 8.497 8.004 0.493 RESID 57 (T): N 113.628 113.628 115.841 -2.213 RESID 57 (T): HA 4.275 4.275 4.292 -0.017 RESID 57 (T): C 171.744 171.744 174.318 -2.574 RESID 57 (T): CA 62.240 62.240 62.068 0.172 RESID 57 (T): CB 69.941 69.941 68.279 1.661 RESID 57 (T): H 8.156 8.156 8.280 -0.124 RESID 58 (R): N 124.521 124.521 123.205 1.316 RESID 58 (R): HA 4.620 4.620 4.538 0.082 RESID 58 (R): C 171.187 171.187 174.179 -2.992 RESID 58 (R): CA 53.969 53.969 54.632 -0.663 RESID 58 (R): CB 30.146 30.146 29.916 0.230 RESID 58 (R): H 8.322 8.322 7.263 1.059 RESID 59 (P): HA 4.382 4.382 4.204 0.178 RESID 59 (P): CA 62.903 62.903 63.214 -0.311 RESID 59 (P): CB 32.193 32.193 32.260 -0.067 RESID 60 (K): N 122.142 122.142 117.420 4.722 RESID 60 (K): HA 4.203 4.203 4.057 0.146 RESID 60 (K): CA 56.328 56.328 56.557 -0.229 RESID 60 (K): CB 32.805 32.805 32.492 0.313 RESID 60 (K): H 8.513 8.513 8.318 0.195 RESID 61 (M): N 122.695 122.695 123.256 -0.561 RESID 61 (M): HA 4.598 4.598 4.570 0.028 RESID 61 (M): C 173.077 173.077 175.949 -2.872 RESID 61 (M): CA 55.296 55.296 53.898 1.398 RESID 61 (M): CB 34.491 34.491 32.526 1.965 RESID 61 (M): H 8.446 8.446 8.346 0.100 RESID 62 (T): N 115.170 115.170 116.533 -1.363 RESID 62 (T): HA 4.620 4.620 4.542 0.078 RESID 62 (T): C 170.881 170.881 174.607 -3.726 RESID 62 (T): CA 59.858 59.858 59.316 0.541 RESID 62 (T): CB 68.752 68.752 69.751 -0.999 RESID 62 (T): H 8.437 8.437 7.905 0.532 RESID 63 (P): HA 4.274 4.274 4.101 0.173 RESID 63 (P): CA 65.374 65.374 65.817 -0.443 RESID 63 (P): CB 31.763 31.763 31.677 0.086 RESID 64 (E): N 118.596 118.596 117.302 1.294 RESID 64 (E): HA 4.063 4.063 3.991 0.072 RESID 64 (E): CA 59.613 59.613 59.367 0.246 RESID 64 (E): CB 29.017 29.017 29.302 -0.284 RESID 64 (E): H 8.813 8.813 8.091 0.722 RESID 65 (Q): N 121.250 121.250 118.593 2.657 RESID 65 (Q): HA 4.046 4.046 4.019 0.027 RESID 65 (Q): CA 58.116 58.116 58.848 -0.732 RESID 65 (Q): CB 28.711 28.711 28.740 -0.029 RESID 65 (Q): H 7.964 7.964 8.347 -0.383 RESID 66 (M): N 120.082 120.082 116.888 3.194 RESID 66 (M): HA 4.156 4.156 4.079 0.077 RESID 66 (M): CA 58.241 58.241 58.744 -0.503 RESID 66 (M): CB 32.558 32.558 31.987 0.571 RESID 66 (M): H 8.429 8.429 7.808 0.621 RESID 67 (A): N 122.222 122.222 122.477 -0.255 RESID 67 (A): HA 4.157 4.157 4.114 0.043 RESID 67 (A): CA 54.271 54.271 54.613 -0.342 RESID 67 (A): CB 18.279 18.279 18.154 0.125 RESID 67 (A): H 8.106 8.106 8.343 -0.237 RESID 68 (K): N 120.031 120.031 119.097 0.934 RESID 68 (K): HA 4.127 4.127 4.085 0.042 RESID 68 (K): CA 58.373 58.373 59.075 -0.702 RESID 68 (K): CB 32.604 32.604 32.439 0.165 RESID 68 (K): H 7.815 7.815 7.963 -0.148 RESID 69 (E): N 119.896 119.896 120.093 -0.197 RESID 69 (E): HA 4.123 4.123 4.032 0.091 RESID 69 (E): CA 58.549 58.549 59.792 -1.243 RESID 69 (E): CB 29.410 29.410 29.717 -0.307 RESID 69 (E): H 8.149 8.149 8.329 -0.180 RESID 70 (M): N 119.261 119.261 118.029 1.232 RESID 70 (M): HA 4.434 4.434 4.199 0.235 RESID 70 (M): C 174.607 174.607 178.465 -3.858 RESID 70 (M): CA 56.884 56.884 59.284 -2.400 RESID 70 (M): CB 32.159 32.159 32.455 -0.296 RESID 70 (M): H 8.215 8.215 8.366 -0.151 RESID 71 (S): N 115.618 115.618 116.083 -0.465 RESID 71 (S): HA 4.265 4.265 4.159 0.106 RESID 71 (S): CA 60.463 60.463 62.115 -1.653 RESID 71 (S): CB 63.135 63.135 62.565 0.570 RESID 71 (S): H 8.161 8.161 8.208 -0.047 RESID 72 (E): N 122.328 122.328 122.013 0.315 RESID 72 (E): HA 4.113 4.113 4.109 0.004 RESID 72 (E): CA 58.116 58.116 58.856 -0.740 RESID 72 (E): CB 29.427 29.427 29.588 -0.161 RESID 72 (E): H 8.247 8.247 7.862 0.385 RESID 73 (F): N 120.564 120.564 120.304 0.260 RESID 73 (F): HA 4.400 4.400 4.156 0.244 RESID 73 (F): CA 59.497 59.497 61.404 -1.907 RESID 73 (F): CB 39.182 39.182 39.531 -0.349 RESID 73 (F): H 8.126 8.126 7.967 0.159 RESID 74 (L): N 120.761 120.761 116.600 4.161 RESID 74 (L): HA 4.152 4.152 4.066 0.086 RESID 74 (L): CA 55.890 55.890 57.182 -1.292 RESID 74 (L): CB 42.106 42.106 42.187 -0.081 RESID 74 (L): H 8.127 8.127 8.298 -0.171 RESID 75 (S): N 115.178 115.178 112.328 2.850 RESID 75 (S): HA 4.357 4.357 4.459 -0.102 RESID 75 (S): CA 58.921 58.921 58.630 0.291 RESID 75 (S): CB 63.534 63.534 63.013 0.521 RESID 75 (S): H 8.003 8.003 7.701 0.302 RESID 76 (R): N 122.367 122.367 127.153 -4.786 RESID 76 (R): HA 4.314 4.314 4.457 -0.143 RESID 76 (R): CA 56.406 56.406 56.389 0.017 RESID 76 (R): CB 30.832 30.832 31.325 -0.493 RESID 76 (R): H 7.985 7.985 8.193 -0.208 RESID 77 (G): N 109.723 109.723 108.476 1.247 RESID 77 (G): CA 44.400 44.400 44.733 -0.333 RESID 77 (G): H 8.151 8.151 7.984 0.167 RESID 78 (P): HA 4.365 4.365 5.052 -0.687 RESID 78 (P): C 173.976 173.976 177.256 -3.280 RESID 78 (P): CA 63.226 63.226 64.322 -1.096 RESID 78 (P): CB 32.028 32.028 32.156 -0.128 N HA C CA CB H RESID 8 (Q): 2.345 0.028 -3.228 -0.705 0.646 -0.238 RESID 9 (A): -0.174 -0.195 -1.987 0.047 -0.125 0.278 RESID 10 (V): 1.144 0.091 -2.682 0.168 0.618 -0.023 RESID 11 (L): 1.236 0.241 -1.174 -0.687 0.013 -0.798 RESID 12 (E): 1.955 0.280 -3.630 -0.855 0.260 0.251 RESID 13 (Q): 0.821 -0.152 -3.787 -0.226 -0.264 -0.424 RESID 14 (E): -0.405 0.109 -2.669 -0.277 0.044 0.372 RESID 15 (R): 1.433 -0.011 -2.736 0.290 -0.091 -0.299 RESID 16 (R): 0.538 -0.245 -1.828 -0.228 -0.139 0.060 RESID 17 (D): 1.845 0.174 -2.518 -0.429 -0.813 0.310 RESID 18 (R): 3.566 0.138 -2.965 0.578 0.668 0.078 RESID 19 (E): -0.193 0.067 -6.270 -0.301 -0.180 0.063 RESID 20 (L): 1.199 0.219 -4.065 -0.353 0.594 -0.056 RESID 21 (A): -0.736 0.177 -2.328 -0.383 -0.134 -0.128 RESID 22 (L): 0.134 0.176 -3.060 -0.980 0.048 -0.564 RESID 23 (R): 0.699 0.190 -2.917 -1.624 -0.035 -0.245 RESID 24 (I): 1.359 0.169 -2.867 -1.375 0.713 -0.265 RESID 25 (A): 1.750 0.210 -3.175 -1.351 0.318 -0.227 RESID 26 (Q): 1.498 0.152 -4.335 -1.045 0.676 -0.384 RESID 27 (S): -0.174 0.122 -3.618 -2.314 0.130 -0.449 RESID 28 (E): 0.857 0.074 -3.323 -0.982 1.124 -0.128 RESID 29 (A): 1.416 0.008 -2.565 -0.745 -0.042 0.225 RESID 30 (E): 2.501 -0.082 -2.929 0.521 -0.515 0.307 RESID 31 (L): 3.099 0.278 -0.359 -0.349 1.013 -0.331 RESID 32 (I): 4.958 0.061 ----- -0.823 0.506 0.519 RESID 33 (S): 2.006 -0.010 ----- -0.320 2.283 0.146 RESID 34 (D): 0.581 -0.001 -2.183 -1.259 -0.055 0.283 RESID 35 (E): 1.850 0.075 -3.300 -0.592 1.134 0.085 RESID 36 (A): 1.565 0.198 -2.928 -1.134 0.434 0.715 RESID 37 (Q): 0.807 0.189 -3.746 -0.901 0.777 0.489 RESID 38 (A): 1.762 0.248 ----- -0.964 0.249 -0.039 RESID 39 (D): -0.177 0.132 ----- -1.358 0.119 0.233 RESID 40 (L): 2.014 0.205 ----- -0.643 0.372 -0.106 RESID 41 (A): 0.541 0.024 ----- -0.950 0.033 -0.152 RESID 42 (L): 0.368 0.166 ----- -1.270 0.099 -0.214 RESID 43 (R): 2.920 0.042 ----- -0.992 -0.016 -0.170 RESID 44 (R): 1.001 -0.021 -4.525 -0.945 -0.276 0.229 RESID 45 (S): -0.570 -0.188 -3.893 1.589 1.824 0.222 RESID 46 (L): -0.517 0.228 ----- -2.027 -0.065 0.387 RESID 47 (D): 3.277 -0.033 -3.345 0.066 1.351 -0.357 RESID 48 (S): 0.044 0.164 -4.247 -2.412 0.318 0.055 RESID 49 (Y): 2.331 0.325 ----- -1.035 0.165 0.109 RESID 50 (P): ----- 0.031 -2.254 0.495 -0.492 ----- RESID 51 (V): 1.979 -0.031 -2.477 -0.495 0.236 0.164 RESID 52 (S): -0.734 -0.274 -1.636 0.712 0.150 0.161 RESID 53 (K): -2.765 -0.056 -2.244 -0.353 0.048 0.008 RESID 54 (N): -0.961 -0.074 -2.903 -0.512 -0.405 -0.342 RESID 55 (D): 0.553 -0.211 -3.315 -0.513 0.110 -0.023 RESID 56 (G): 0.428 ----- -3.009 0.648 ----- 0.493 RESID 57 (T): -2.213 -0.017 -2.574 0.172 1.661 -0.124 RESID 58 (R): 1.316 0.082 -2.992 -0.663 0.230 1.059 RESID 59 (P): ----- 0.178 ----- -0.311 -0.067 ----- RESID 60 (K): 4.722 0.146 ----- -0.229 0.313 0.195 RESID 61 (M): -0.561 0.028 -2.872 1.398 1.965 0.100 RESID 62 (T): -1.363 0.078 -3.726 0.541 -0.999 0.532 RESID 63 (P): ----- 0.173 ----- -0.443 0.086 ----- RESID 64 (E): 1.294 0.072 ----- 0.246 -0.284 0.722 RESID 65 (Q): 2.657 0.027 ----- -0.732 -0.029 -0.383 RESID 66 (M): 3.194 0.077 ----- -0.503 0.571 0.621 RESID 67 (A): -0.255 0.043 ----- -0.342 0.125 -0.237 RESID 68 (K): 0.934 0.042 ----- -0.702 0.165 -0.148 RESID 69 (E): -0.197 0.091 ----- -1.243 -0.307 -0.180 RESID 70 (M): 1.232 0.235 -3.858 -2.400 -0.296 -0.151 RESID 71 (S): -0.465 0.106 ----- -1.653 0.570 -0.047 RESID 72 (E): 0.315 0.004 ----- -0.740 -0.161 0.385 RESID 73 (F): 0.260 0.244 ----- -1.907 -0.349 0.159 RESID 74 (L): 4.161 0.086 ----- -1.292 -0.081 -0.171 RESID 75 (S): 2.850 -0.102 ----- 0.291 0.521 0.302 RESID 76 (R): -4.786 -0.143 ----- 0.017 -0.493 -0.208 RESID 77 (G): 1.247 ----- ----- -0.333 ----- 0.167 RESID 78 (P): ----- -0.687 -3.280 -1.096 -0.128 ----- DATA CS_STAT_INFO N RMS: 1.907 ppm Count: 68 Average Difference: -0.941 +/- 1.671 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 74 Average Difference: -0.066 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 3.169 ppm Count: 46 Average Difference: 3.028 +/- 0.944 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 72 Average Difference: 0.606 +/- 0.809 ppm DATA CS_STAT_INFO CB RMS: 0.656 ppm Count: 70 Average Difference: -0.249 +/- 0.611 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 68 Average Difference: -0.037 +/- 0.337 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.075 -0.792 RESID 7 (Q): HA 4.135 4.135 3.943 0.192 RESID 7 (Q): C 174.902 174.902 177.789 -2.887 RESID 7 (Q): CA 57.318 57.318 59.139 -1.821 RESID 7 (Q): CB 28.700 28.700 28.165 0.535 RESID 7 (Q): H 8.340 8.340 8.689 -0.349 RESID 8 (Q): N 120.710 120.710 116.747 3.963 RESID 8 (Q): HA 4.047 4.047 4.028 0.019 RESID 8 (Q): C 174.564 174.564 178.405 -3.841 RESID 8 (Q): CA 58.101 58.101 59.065 -0.964 RESID 8 (Q): CB 28.494 28.494 27.694 0.800 RESID 8 (Q): H 8.434 8.434 8.743 -0.309 RESID 9 (A): N 122.740 122.740 122.859 -0.119 RESID 9 (A): HA 4.193 4.193 4.131 0.062 RESID 9 (A): C 177.504 177.504 179.713 -2.209 RESID 9 (A): CA 54.582 54.582 54.914 -0.332 RESID 9 (A): CB 18.131 18.131 17.942 0.189 RESID 9 (A): H 8.144 8.144 7.304 0.840 RESID 10 (V): N 120.344 120.344 119.443 0.901 RESID 10 (V): HA 3.795 3.795 3.705 0.090 RESID 10 (V): C 175.143 175.143 177.884 -2.741 RESID 10 (V): CA 65.426 65.426 65.458 -0.032 RESID 10 (V): CB 32.068 32.068 31.292 0.776 RESID 10 (V): H 7.854 7.854 7.910 -0.056 RESID 11 (L): N 121.896 121.896 120.666 1.230 RESID 11 (L): HA 4.135 4.135 3.917 0.218 RESID 11 (L): C 177.143 177.143 179.345 -2.202 RESID 11 (L): CA 57.690 57.690 58.352 -0.662 RESID 11 (L): CB 41.643 41.643 41.372 0.271 RESID 11 (L): H 7.936 7.936 8.838 -0.902 RESID 12 (E): N 120.197 120.197 117.605 2.592 RESID 12 (E): HA 4.140 4.140 3.936 0.204 RESID 12 (E): C 175.602 175.602 179.381 -3.779 RESID 12 (E): CA 58.506 58.506 59.532 -1.026 RESID 12 (E): CB 29.257 29.257 29.055 0.202 RESID 12 (E): H 8.310 8.310 7.919 0.391 RESID 13 (Q): N 120.843 120.843 119.685 1.158 RESID 13 (Q): HA 3.918 3.918 4.046 -0.128 RESID 13 (Q): C 174.656 174.656 178.451 -3.795 RESID 13 (Q): CA 58.421 58.421 58.676 -0.255 RESID 13 (Q): CB 28.104 28.104 28.433 -0.329 RESID 13 (Q): H 8.073 8.073 8.295 -0.222 RESID 14 (E): N 119.589 119.589 120.228 -0.639 RESID 14 (E): HA 4.098 4.098 3.969 0.129 RESID 14 (E): C 176.412 176.412 179.098 -2.686 RESID 14 (E): CA 59.276 59.276 59.533 -0.257 RESID 14 (E): CB 29.319 29.319 29.496 -0.177 RESID 14 (E): H 8.340 8.340 8.410 -0.070 RESID 15 (R): N 120.353 120.353 118.064 2.289 RESID 15 (R): HA 3.980 3.980 3.981 -0.001 RESID 15 (R): C 175.896 175.896 178.678 -2.782 RESID 15 (R): CA 59.503 59.503 59.418 0.085 RESID 15 (R): CB 29.834 29.834 29.845 -0.011 RESID 15 (R): H 7.995 7.995 8.242 -0.247 RESID 16 (R): N 120.490 120.490 119.340 1.150 RESID 16 (R): HA 4.034 4.034 4.030 0.004 RESID 16 (R): C 176.476 176.476 178.094 -1.618 RESID 16 (R): CA 59.368 59.368 59.501 -0.133 RESID 16 (R): CB 29.832 29.832 29.948 -0.116 RESID 16 (R): H 8.169 8.169 8.257 -0.088 RESID 17 (D): N 120.965 120.965 119.428 1.537 RESID 17 (D): HA 4.439 4.439 4.267 0.172 RESID 17 (D): C 176.291 176.291 178.720 -2.429 RESID 17 (D): CA 57.252 57.252 57.566 -0.314 RESID 17 (D): CB 39.909 39.909 40.808 -0.899 RESID 17 (D): H 8.684 8.684 8.167 0.517 RESID 18 (R): N 122.128 122.128 118.778 3.350 RESID 18 (R): HA 4.131 4.131 4.030 0.101 RESID 18 (R): C 175.897 175.897 178.841 -2.944 RESID 18 (R): CA 59.153 59.153 58.812 0.341 RESID 18 (R): CB 30.127 30.127 29.841 0.286 RESID 18 (R): H 8.183 8.183 8.328 -0.145 RESID 19 (E): N 120.044 120.044 119.795 0.249 RESID 19 (E): HA 4.017 4.017 3.993 0.024 RESID 19 (E): C 172.902 172.902 179.137 -6.235 RESID 19 (E): CA 59.189 59.189 59.494 -0.305 RESID 19 (E): CB 29.304 29.304 29.309 -0.005 RESID 19 (E): H 8.207 8.207 8.024 0.183 RESID 20 (L): N 121.172 121.172 120.258 0.914 RESID 20 (L): HA 4.132 4.132 3.956 0.176 RESID 20 (L): C 174.935 174.935 179.016 -4.081 RESID 20 (L): CA 57.876 57.876 58.085 -0.209 RESID 20 (L): CB 41.670 41.670 41.066 0.604 RESID 20 (L): H 8.102 8.102 8.295 -0.193 RESID 21 (A): N 120.754 120.754 121.026 -0.272 RESID 21 (A): HA 4.087 4.087 3.840 0.247 RESID 21 (A): C 177.689 177.689 179.818 -2.129 RESID 21 (A): CA 54.670 54.670 55.046 -0.376 RESID 21 (A): CB 17.987 17.987 18.385 -0.398 RESID 21 (A): H 7.864 7.864 8.028 -0.164 RESID 22 (L): N 119.357 119.357 119.423 -0.066 RESID 22 (L): HA 4.177 4.177 3.979 0.198 RESID 22 (L): C 175.842 175.842 178.816 -2.974 RESID 22 (L): CA 57.057 57.057 58.143 -1.086 RESID 22 (L): CB 41.963 41.963 41.913 0.051 RESID 22 (L): H 7.901 7.901 8.291 -0.390 RESID 23 (R): N 120.416 120.416 119.443 0.973 RESID 23 (R): HA 4.151 4.151 3.910 0.241 RESID 23 (R): C 176.236 176.236 178.997 -2.761 RESID 23 (R): CA 58.534 58.534 59.911 -1.377 RESID 23 (R): CB 30.157 30.157 30.126 0.031 RESID 23 (R): H 7.890 7.890 7.954 -0.064 RESID 24 (I): N 121.088 121.088 119.610 1.478 RESID 24 (I): HA 3.877 3.877 3.547 0.330 RESID 24 (I): C 174.946 174.946 177.810 -2.864 RESID 24 (I): CA 63.614 63.614 65.367 -1.753 RESID 24 (I): CB 38.215 38.215 37.447 0.768 RESID 24 (I): H 8.254 8.254 8.165 0.089 RESID 25 (A): N 124.216 124.216 121.985 2.231 RESID 25 (A): HA 4.222 4.222 3.854 0.368 RESID 25 (A): C 176.883 176.883 179.953 -3.070 RESID 25 (A): CA 54.073 54.073 55.112 -1.040 RESID 25 (A): CB 18.477 18.477 18.101 0.376 RESID 25 (A): H 8.053 8.053 8.048 0.005 RESID 26 (Q): N 118.617 118.617 116.378 2.239 RESID 26 (Q): HA 4.203 4.203 4.037 0.166 RESID 26 (Q): C 174.564 174.564 178.651 -4.087 RESID 26 (Q): CA 57.219 57.219 58.508 -1.289 RESID 26 (Q): CB 28.869 28.869 28.544 0.325 RESID 26 (Q): H 8.269 8.269 8.341 -0.072 RESID 27 (S): N 116.340 116.340 116.603 -0.263 RESID 27 (S): HA 4.350 4.350 4.181 0.169 RESID 27 (S): C 172.902 172.902 176.409 -3.507 RESID 27 (S): CA 59.941 59.941 61.545 -1.604 RESID 27 (S): CB 63.458 63.458 62.995 0.464 RESID 27 (S): H 8.195 8.195 8.255 -0.060 RESID 28 (E): N 122.168 122.168 121.135 1.033 RESID 28 (E): HA 4.167 4.167 4.017 0.150 RESID 28 (E): C 174.568 174.568 178.690 -4.122 RESID 28 (E): CA 57.876 57.876 58.952 -1.076 RESID 28 (E): CB 29.960 29.960 29.478 0.482 RESID 28 (E): H 8.316 8.316 8.437 -0.121 RESID 29 (A): N 122.950 122.950 122.312 0.638 RESID 29 (A): HA 4.203 4.203 4.127 0.076 RESID 29 (A): C 176.938 176.938 179.320 -2.382 RESID 29 (A): CA 53.357 53.357 54.491 -1.134 RESID 29 (A): CB 18.853 18.853 18.961 -0.108 RESID 29 (A): H 8.029 8.029 8.031 -0.002 RESID 30 (E): N 119.092 119.092 116.565 2.527 RESID 30 (E): HA 4.154 4.154 4.213 -0.059 RESID 30 (E): C 174.531 174.531 177.582 -3.051 RESID 30 (E): CA 57.089 57.089 56.583 0.506 RESID 30 (E): CB 29.941 29.941 30.404 -0.463 RESID 30 (E): H 8.104 8.104 7.820 0.284 RESID 31 (L): N 122.322 122.322 119.046 3.276 RESID 31 (L): HA 4.288 4.288 3.998 0.290 RESID 31 (L): C 176.006 176.006 176.412 -0.406 RESID 31 (L): CA 55.698 55.698 56.106 -0.408 RESID 31 (L): CB 42.118 42.118 40.815 1.304 RESID 31 (L): H 8.016 8.016 8.372 -0.356 RESID 32 (I): N 121.365 121.365 118.367 2.998 RESID 32 (I): HA 4.152 4.152 4.020 0.132 RESID 32 (I): CA 61.344 61.344 63.032 -1.688 RESID 32 (I): CB 38.529 38.529 38.145 0.384 RESID 32 (I): H 8.050 8.050 7.654 0.396 RESID 33 (S): N 120.203 120.203 115.429 4.774 RESID 33 (S): HA 4.409 4.409 4.309 0.100 RESID 33 (S): CA 58.468 58.468 58.258 0.210 RESID 33 (S): CB 64.021 64.021 61.419 2.602 RESID 33 (S): H 8.391 8.391 8.339 0.052 RESID 34 (D): N 123.136 123.136 123.329 -0.193 RESID 34 (D): HA 4.494 4.494 4.330 0.164 RESID 34 (D): C 175.121 175.121 177.896 -2.775 RESID 34 (D): CA 55.680 55.680 57.524 -1.844 RESID 34 (D): CB 40.678 40.678 41.110 -0.432 RESID 34 (D): H 8.629 8.629 8.634 -0.005 RESID 35 (E): N 121.638 121.638 119.426 2.212 RESID 35 (E): HA 4.108 4.108 4.004 0.104 RESID 35 (E): C 174.886 174.886 178.016 -3.130 RESID 35 (E): CA 58.585 58.585 59.296 -0.711 RESID 35 (E): CB 29.533 29.533 28.814 0.719 RESID 35 (E): H 8.579 8.579 8.414 0.165 RESID 36 (A): N 123.946 123.946 123.747 0.199 RESID 36 (A): HA 4.229 4.229 3.911 0.318 RESID 36 (A): C 177.012 177.012 179.954 -2.942 RESID 36 (A): CA 53.808 53.808 55.094 -1.286 RESID 36 (A): CB 18.545 18.545 18.116 0.429 RESID 36 (A): H 8.235 8.235 7.531 0.704 RESID 37 (Q): N 118.885 118.885 118.136 0.749 RESID 37 (Q): HA 4.126 4.126 3.872 0.254 RESID 37 (Q): C 174.897 174.897 178.647 -3.750 RESID 37 (Q): CA 57.401 57.401 58.434 -1.033 RESID 37 (Q): CB 28.781 28.781 27.718 1.063 RESID 37 (Q): H 8.295 8.295 7.709 0.586 RESID 38 (A): N 124.163 124.163 122.352 1.811 RESID 38 (A): HA 4.174 4.174 3.922 0.252 RESID 38 (A): CA 54.096 54.096 55.045 -0.949 RESID 38 (A): CB 18.456 18.456 18.238 0.218 RESID 38 (A): H 8.217 8.217 8.188 0.029 RESID 39 (D): N 119.226 119.226 120.355 -1.129 RESID 39 (D): HA 4.476 4.476 4.309 0.167 RESID 39 (D): CA 55.844 55.844 57.220 -1.376 RESID 39 (D): CB 40.979 40.979 40.218 0.761 RESID 39 (D): H 8.145 8.145 8.396 -0.251 RESID 40 (L): N 121.976 121.976 120.241 1.735 RESID 40 (L): HA 4.065 4.065 3.882 0.183 RESID 40 (L): CA 57.130 57.130 58.371 -1.241 RESID 40 (L): CB 41.962 41.962 41.244 0.718 RESID 40 (L): H 8.018 8.018 8.419 -0.401 RESID 41 (A): N 121.547 121.547 121.284 0.263 RESID 41 (A): HA 4.100 4.100 4.018 0.082 RESID 41 (A): CA 54.059 54.059 55.088 -1.029 RESID 41 (A): CB 18.196 18.196 18.483 -0.287 RESID 41 (A): H 8.076 8.076 7.913 0.163 RESID 42 (L): N 119.599 119.599 117.256 2.343 RESID 42 (L): HA 4.197 4.197 4.127 0.070 RESID 42 (L): CA 56.402 56.402 56.343 0.059 RESID 42 (L): CB 42.026 42.026 42.102 -0.076 RESID 42 (L): H 7.832 7.832 7.918 -0.086 RESID 43 (R): N 120.126 120.126 120.224 -0.098 RESID 43 (R): HA 4.121 4.121 4.085 0.036 RESID 43 (R): CA 57.678 57.678 58.437 -0.759 RESID 43 (R): CB 30.194 30.194 30.827 -0.633 RESID 43 (R): H 8.047 8.047 8.248 -0.201 RESID 44 (R): N 120.206 120.206 117.654 2.552 RESID 44 (R): HA 4.239 4.239 4.207 0.032 RESID 44 (R): C 173.165 173.165 176.728 -3.563 RESID 44 (R): CA 57.111 57.111 56.965 0.146 RESID 44 (R): CB 30.592 30.592 29.632 0.960 RESID 44 (R): H 8.206 8.206 8.129 0.077 RESID 45 (S): N 116.312 116.312 115.294 1.018 RESID 45 (S): HA 4.369 4.369 4.271 0.098 RESID 45 (S): C 170.903 170.903 175.250 -4.347 RESID 45 (S): CA 59.151 59.151 58.721 0.430 RESID 45 (S): CB 63.539 63.539 62.029 1.510 RESID 45 (S): H 8.171 8.171 7.777 0.394 RESID 46 (L): N 123.524 123.524 128.520 -4.996 RESID 46 (L): HA 4.290 4.290 4.185 0.105 RESID 46 (L): CA 55.719 55.719 56.119 -0.400 RESID 46 (L): CB 42.071 42.071 42.339 -0.268 RESID 46 (L): H 8.168 8.168 8.056 0.112 RESID 47 (D): N 119.853 119.853 116.781 3.072 RESID 47 (D): HA 4.537 4.537 4.343 0.194 RESID 47 (D): C 173.143 173.143 176.776 -3.633 RESID 47 (D): CA 54.739 54.739 55.305 -0.566 RESID 47 (D): CB 40.937 40.937 40.161 0.776 RESID 47 (D): H 8.154 8.154 8.420 -0.266 RESID 48 (S): N 114.867 114.867 115.423 -0.556 RESID 48 (S): HA 4.340 4.340 3.947 0.393 RESID 48 (S): C 170.816 170.816 175.138 -4.322 RESID 48 (S): CA 58.345 58.345 60.678 -2.333 RESID 48 (S): CB 63.835 63.835 62.828 1.007 RESID 48 (S): H 7.960 7.960 7.257 0.703 RESID 49 (Y): N 123.355 123.355 120.926 2.429 RESID 49 (Y): HA 4.735 4.735 4.575 0.160 RESID 49 (Y): CA 56.141 56.141 55.918 0.223 RESID 49 (Y): CB 38.144 38.144 37.041 1.103 RESID 49 (Y): H 8.102 8.102 7.209 0.893 RESID 50 (P): HA 4.427 4.427 4.315 0.112 RESID 50 (P): C 173.908 173.908 175.975 -2.067 RESID 50 (P): CA 63.045 63.045 63.195 -0.150 RESID 50 (P): CB 31.892 31.892 32.229 -0.337 RESID 51 (V): N 120.746 120.746 116.468 4.278 RESID 51 (V): HA 4.088 4.088 4.520 -0.432 RESID 51 (V): C 173.504 173.504 175.631 -2.127 RESID 51 (V): CA 62.302 62.302 60.831 1.470 RESID 51 (V): CB 32.866 32.866 33.519 -0.653 RESID 51 (V): H 8.270 8.270 8.005 0.265 RESID 52 (S): N 119.837 119.837 121.524 -1.687 RESID 52 (S): HA 4.429 4.429 4.511 -0.082 RESID 52 (S): C 171.799 171.799 175.042 -3.243 RESID 52 (S): CA 58.088 58.088 58.247 -0.159 RESID 52 (S): CB 63.948 63.948 63.653 0.295 RESID 52 (S): H 8.493 8.493 8.348 0.145 RESID 53 (K): N 123.948 123.948 125.930 -1.982 RESID 53 (K): HA 4.271 4.271 4.324 -0.053 RESID 53 (K): C 173.547 173.547 176.550 -3.003 RESID 53 (K): CA 56.500 56.500 56.087 0.413 RESID 53 (K): CB 32.967 32.967 33.082 -0.115 RESID 53 (K): H 8.531 8.531 8.472 0.059 RESID 54 (N): N 119.853 119.853 116.769 3.084 RESID 54 (N): HA 4.699 4.699 4.396 0.303 RESID 54 (N): C 172.115 172.115 173.964 -1.849 RESID 54 (N): CA 53.212 53.212 54.215 -1.003 RESID 54 (N): CB 38.801 38.801 37.159 1.642 RESID 54 (N): H 8.532 8.532 8.848 -0.316 RESID 55 (D): N 121.271 121.271 121.309 -0.038 RESID 55 (D): HA 4.574 4.574 4.700 -0.126 RESID 55 (D): C 174.105 174.105 176.922 -2.817 RESID 55 (D): CA 54.159 54.159 54.600 -0.441 RESID 55 (D): CB 41.040 41.040 41.330 -0.290 RESID 55 (D): H 8.297 8.297 7.845 0.452 RESID 56 (G): N 109.368 109.368 110.891 -1.523 RESID 56 (G): C 171.941 171.941 174.461 -2.520 RESID 56 (G): CA 45.511 45.511 45.971 -0.460 RESID 56 (G): H 8.497 8.497 8.473 0.024 RESID 57 (T): N 113.628 113.628 112.248 1.380 RESID 57 (T): HA 4.275 4.275 4.366 -0.091 RESID 57 (T): C 171.744 171.744 174.041 -2.297 RESID 57 (T): CA 62.240 62.240 60.696 1.544 RESID 57 (T): CB 69.941 69.941 67.764 2.177 RESID 57 (T): H 8.156 8.156 8.170 -0.014 RESID 58 (R): N 124.521 124.521 124.917 -0.396 RESID 58 (R): HA 4.620 4.620 4.615 0.005 RESID 58 (R): C 171.187 171.187 175.311 -4.124 RESID 58 (R): CA 53.969 53.969 54.277 -0.308 RESID 58 (R): CB 30.146 30.146 30.209 -0.063 RESID 58 (R): H 8.322 8.322 7.691 0.631 RESID 59 (P): HA 4.382 4.382 4.416 -0.034 RESID 59 (P): CA 62.903 62.903 62.740 0.163 RESID 59 (P): CB 32.193 32.193 32.248 -0.055 RESID 60 (K): N 122.142 122.142 118.802 3.340 RESID 60 (K): HA 4.203 4.203 4.085 0.118 RESID 60 (K): CA 56.328 56.328 56.614 -0.285 RESID 60 (K): CB 32.805 32.805 32.312 0.493 RESID 60 (K): H 8.513 8.513 8.395 0.118 RESID 61 (M): N 122.695 122.695 122.449 0.246 RESID 61 (M): HA 4.598 4.598 4.579 0.019 RESID 61 (M): C 173.077 173.077 175.591 -2.514 RESID 61 (M): CA 55.296 55.296 55.033 0.263 RESID 61 (M): CB 34.491 34.491 33.482 1.009 RESID 61 (M): H 8.446 8.446 8.438 0.008 RESID 62 (T): N 115.170 115.170 118.070 -2.900 RESID 62 (T): HA 4.620 4.620 4.758 -0.138 RESID 62 (T): C 170.881 170.881 173.323 -2.442 RESID 62 (T): CA 59.858 59.858 58.405 1.453 RESID 62 (T): CB 68.752 68.752 69.726 -0.974 RESID 62 (T): H 8.437 8.437 8.113 0.324 RESID 63 (P): HA 4.274 4.274 4.055 0.219 RESID 63 (P): CA 65.374 65.374 66.019 -0.645 RESID 63 (P): CB 31.763 31.763 31.790 -0.027 RESID 64 (E): N 118.596 118.596 116.675 1.921 RESID 64 (E): HA 4.063 4.063 3.948 0.115 RESID 64 (E): CA 59.613 59.613 60.116 -0.503 RESID 64 (E): CB 29.017 29.017 29.193 -0.176 RESID 64 (E): H 8.813 8.813 8.819 -0.006 RESID 65 (Q): N 121.250 121.250 118.584 2.666 RESID 65 (Q): HA 4.046 4.046 3.937 0.109 RESID 65 (Q): CA 58.116 58.116 58.728 -0.612 RESID 65 (Q): CB 28.711 28.711 28.679 0.032 RESID 65 (Q): H 7.964 7.964 7.626 0.338 RESID 66 (M): N 120.082 120.082 118.992 1.090 RESID 66 (M): HA 4.156 4.156 3.974 0.182 RESID 66 (M): CA 58.241 58.241 59.529 -1.288 RESID 66 (M): CB 32.558 32.558 32.471 0.087 RESID 66 (M): H 8.429 8.429 8.218 0.211 RESID 67 (A): N 122.222 122.222 121.465 0.757 RESID 67 (A): HA 4.157 4.157 3.891 0.266 RESID 67 (A): CA 54.271 54.271 55.383 -1.112 RESID 67 (A): CB 18.279 18.279 17.977 0.302 RESID 67 (A): H 8.106 8.106 8.401 -0.295 RESID 68 (K): N 120.031 120.031 119.066 0.965 RESID 68 (K): HA 4.127 4.127 3.912 0.215 RESID 68 (K): CA 58.373 58.373 59.605 -1.232 RESID 68 (K): CB 32.604 32.604 32.255 0.349 RESID 68 (K): H 7.815 7.815 8.417 -0.602 RESID 69 (E): N 119.896 119.896 119.565 0.331 RESID 69 (E): HA 4.123 4.123 3.896 0.227 RESID 69 (E): CA 58.549 58.549 59.478 -0.929 RESID 69 (E): CB 29.410 29.410 29.500 -0.090 RESID 69 (E): H 8.149 8.149 8.497 -0.348 RESID 70 (M): N 119.261 119.261 118.351 0.910 RESID 70 (M): HA 4.434 4.434 4.173 0.261 RESID 70 (M): C 174.607 174.607 178.669 -4.062 RESID 70 (M): CA 56.884 56.884 57.759 -0.875 RESID 70 (M): CB 32.159 32.159 31.837 0.323 RESID 70 (M): H 8.215 8.215 8.739 -0.524 RESID 71 (S): N 115.618 115.618 114.849 0.769 RESID 71 (S): HA 4.265 4.265 4.121 0.144 RESID 71 (S): CA 60.463 60.463 62.089 -1.626 RESID 71 (S): CB 63.135 63.135 63.088 0.047 RESID 71 (S): H 8.161 8.161 8.406 -0.245 RESID 72 (E): N 122.328 122.328 122.108 0.220 RESID 72 (E): HA 4.113 4.113 4.101 0.012 RESID 72 (E): CA 58.116 58.116 58.968 -0.852 RESID 72 (E): CB 29.427 29.427 29.615 -0.188 RESID 72 (E): H 8.247 8.247 8.067 0.180 RESID 73 (F): N 120.564 120.564 118.331 2.233 RESID 73 (F): HA 4.400 4.400 4.265 0.135 RESID 73 (F): CA 59.497 59.497 60.765 -1.268 RESID 73 (F): CB 39.182 39.182 39.722 -0.541 RESID 73 (F): H 8.126 8.126 8.064 0.062 RESID 74 (L): N 120.761 120.761 116.719 4.042 RESID 74 (L): HA 4.152 4.152 3.988 0.164 RESID 74 (L): CA 55.890 55.890 55.736 0.154 RESID 74 (L): CB 42.106 42.106 41.866 0.240 RESID 74 (L): H 8.127 8.127 8.382 -0.255 RESID 75 (S): N 115.178 115.178 112.727 2.451 RESID 75 (S): HA 4.357 4.357 4.074 0.283 RESID 75 (S): CA 58.921 58.921 59.590 -0.669 RESID 75 (S): CB 63.534 63.534 62.960 0.574 RESID 75 (S): H 8.003 8.003 7.727 0.276 RESID 76 (R): N 122.367 122.367 123.242 -0.875 RESID 76 (R): HA 4.314 4.314 4.267 0.047 RESID 76 (R): CA 56.406 56.406 57.596 -1.190 RESID 76 (R): CB 30.832 30.832 30.735 0.097 RESID 76 (R): H 7.985 7.985 8.513 -0.528 RESID 77 (G): N 109.723 109.723 106.120 3.603 RESID 77 (G): CA 44.400 44.400 44.256 0.144 RESID 77 (G): H 8.151 8.151 8.051 0.100 RESID 78 (P): HA 4.365 4.365 4.324 0.041 RESID 78 (P): C 173.976 173.976 175.959 -1.983 RESID 78 (P): CA 63.226 63.226 63.735 -0.509 RESID 78 (P): CB 32.028 32.028 31.895 0.133 N HA C CA CB H RESID 8 (Q): 3.963 0.019 -3.841 -0.964 0.800 -0.309 RESID 9 (A): -0.119 0.062 -2.209 -0.332 0.189 0.840 RESID 10 (V): 0.901 0.090 -2.741 -0.032 0.776 -0.056 RESID 11 (L): 1.230 0.218 -2.202 -0.662 0.271 -0.902 RESID 12 (E): 2.592 0.204 -3.779 -1.026 0.202 0.391 RESID 13 (Q): 1.158 -0.128 -3.795 -0.255 -0.329 -0.222 RESID 14 (E): -0.639 0.129 -2.686 -0.257 -0.177 -0.070 RESID 15 (R): 2.289 -0.001 -2.782 0.085 -0.011 -0.247 RESID 16 (R): 1.150 0.004 -1.618 -0.133 -0.116 -0.088 RESID 17 (D): 1.537 0.172 -2.429 -0.314 -0.899 0.517 RESID 18 (R): 3.350 0.101 -2.944 0.341 0.286 -0.145 RESID 19 (E): 0.249 0.024 -6.235 -0.305 -0.005 0.183 RESID 20 (L): 0.914 0.176 -4.081 -0.209 0.604 -0.193 RESID 21 (A): -0.272 0.247 -2.129 -0.376 -0.398 -0.164 RESID 22 (L): -0.066 0.198 -2.974 -1.086 0.051 -0.390 RESID 23 (R): 0.973 0.241 -2.761 -1.377 0.031 -0.064 RESID 24 (I): 1.478 0.330 -2.864 -1.753 0.768 0.089 RESID 25 (A): 2.231 0.368 -3.070 -1.040 0.376 0.005 RESID 26 (Q): 2.239 0.166 -4.087 -1.289 0.325 -0.072 RESID 27 (S): -0.263 0.169 -3.507 -1.604 0.464 -0.060 RESID 28 (E): 1.033 0.150 -4.122 -1.076 0.482 -0.121 RESID 29 (A): 0.638 0.076 -2.382 -1.134 -0.108 -0.002 RESID 30 (E): 2.527 -0.059 -3.051 0.506 -0.463 0.284 RESID 31 (L): 3.276 0.290 -0.406 -0.408 1.304 -0.356 RESID 32 (I): 2.998 0.132 ----- -1.688 0.384 0.396 RESID 33 (S): 4.774 0.100 ----- 0.210 2.602 0.052 RESID 34 (D): -0.193 0.164 -2.775 -1.844 -0.432 -0.005 RESID 35 (E): 2.212 0.104 -3.130 -0.711 0.719 0.165 RESID 36 (A): 0.199 0.318 -2.942 -1.286 0.429 0.704 RESID 37 (Q): 0.749 0.254 -3.750 -1.033 1.063 0.586 RESID 38 (A): 1.811 0.252 ----- -0.949 0.218 0.029 RESID 39 (D): -1.129 0.167 ----- -1.376 0.761 -0.251 RESID 40 (L): 1.735 0.183 ----- -1.241 0.718 -0.401 RESID 41 (A): 0.263 0.082 ----- -1.029 -0.287 0.163 RESID 42 (L): 2.343 0.070 ----- 0.059 -0.076 -0.086 RESID 43 (R): -0.098 0.036 ----- -0.759 -0.633 -0.201 RESID 44 (R): 2.552 0.032 -3.563 0.146 0.960 0.077 RESID 45 (S): 1.018 0.098 -4.347 0.430 1.510 0.394 RESID 46 (L): -4.996 0.105 ----- -0.400 -0.268 0.112 RESID 47 (D): 3.072 0.194 -3.633 -0.566 0.776 -0.266 RESID 48 (S): -0.556 0.393 -4.322 -2.333 1.007 0.703 RESID 49 (Y): 2.429 0.160 ----- 0.223 1.103 0.893 RESID 50 (P): ----- 0.112 -2.067 -0.150 -0.337 ----- RESID 51 (V): 4.278 -0.432 -2.127 1.470 -0.653 0.265 RESID 52 (S): -1.687 -0.082 -3.243 -0.159 0.295 0.145 RESID 53 (K): -1.982 -0.053 -3.003 0.413 -0.115 0.059 RESID 54 (N): 3.084 0.303 -1.849 -1.003 1.642 -0.316 RESID 55 (D): -0.038 -0.126 -2.817 -0.441 -0.290 0.452 RESID 56 (G): -1.523 ----- -2.520 -0.460 ----- 0.024 RESID 57 (T): 1.380 -0.091 -2.297 1.544 2.177 -0.014 RESID 58 (R): -0.396 0.005 -4.124 -0.308 -0.063 0.631 RESID 59 (P): ----- -0.034 ----- 0.163 -0.055 ----- RESID 60 (K): 3.340 0.118 ----- -0.285 0.493 0.118 RESID 61 (M): 0.246 0.019 -2.514 0.263 1.009 0.008 RESID 62 (T): -2.900 -0.138 -2.442 1.453 -0.974 0.324 RESID 63 (P): ----- 0.219 ----- -0.645 -0.027 ----- RESID 64 (E): 1.921 0.115 ----- -0.503 -0.176 -0.006 RESID 65 (Q): 2.666 0.109 ----- -0.612 0.032 0.338 RESID 66 (M): 1.090 0.182 ----- -1.288 0.087 0.211 RESID 67 (A): 0.757 0.266 ----- -1.112 0.302 -0.295 RESID 68 (K): 0.965 0.215 ----- -1.232 0.349 -0.602 RESID 69 (E): 0.331 0.227 ----- -0.929 -0.090 -0.348 RESID 70 (M): 0.910 0.261 -4.062 -0.875 0.323 -0.524 RESID 71 (S): 0.769 0.144 ----- -1.626 0.047 -0.245 RESID 72 (E): 0.220 0.012 ----- -0.852 -0.188 0.180 RESID 73 (F): 2.233 0.135 ----- -1.268 -0.541 0.062 RESID 74 (L): 4.042 0.164 ----- 0.154 0.240 -0.255 RESID 75 (S): 2.451 0.283 ----- -0.669 0.574 0.276 RESID 76 (R): -0.875 0.047 ----- -1.190 0.097 -0.528 RESID 77 (G): 3.603 ----- ----- 0.144 ----- 0.100 RESID 78 (P): ----- 0.041 -1.983 -0.509 0.133 ----- DATA CS_STAT_INFO N RMS: 2.077 ppm Count: 68 Average Difference: -1.112 +/- 1.767 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 74 Average Difference: -0.114 +/- 0.152 ppm DATA CS_STAT_INFO C RMS: 3.166 ppm Count: 46 Average Difference: 3.024 +/- 0.950 ppm DATA CS_STAT_INFO CA RMS: 0.952 ppm Count: 72 Average Difference: 0.572 +/- 0.767 ppm DATA CS_STAT_INFO CB RMS: 0.703 ppm Count: 70 Average Difference: -0.283 +/- 0.648 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 68 Average Difference: -0.024 +/- 0.347 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.194 -0.911 RESID 7 (Q): HA 4.135 4.135 3.979 0.156 RESID 7 (Q): C 174.902 174.902 177.953 -3.051 RESID 7 (Q): CA 57.318 57.318 58.887 -1.569 RESID 7 (Q): CB 28.700 28.700 27.794 0.906 RESID 7 (Q): H 8.340 8.340 8.753 -0.413 RESID 8 (Q): N 120.710 120.710 117.217 3.493 RESID 8 (Q): HA 4.047 4.047 4.037 0.010 RESID 8 (Q): C 174.564 174.564 178.180 -3.616 RESID 8 (Q): CA 58.101 58.101 58.731 -0.630 RESID 8 (Q): CB 28.494 28.494 27.726 0.768 RESID 8 (Q): H 8.434 8.434 8.790 -0.356 RESID 9 (A): N 122.740 122.740 122.528 0.212 RESID 9 (A): HA 4.193 4.193 4.046 0.147 RESID 9 (A): C 177.504 177.504 179.330 -1.826 RESID 9 (A): CA 54.582 54.582 54.910 -0.328 RESID 9 (A): CB 18.131 18.131 18.154 -0.023 RESID 9 (A): H 8.144 8.144 7.562 0.582 RESID 10 (V): N 120.344 120.344 119.279 1.065 RESID 10 (V): HA 3.795 3.795 3.634 0.161 RESID 10 (V): C 175.143 175.143 177.717 -2.574 RESID 10 (V): CA 65.426 65.426 65.870 -0.444 RESID 10 (V): CB 32.068 32.068 31.892 0.176 RESID 10 (V): H 7.854 7.854 7.833 0.021 RESID 11 (L): N 121.896 121.896 120.473 1.423 RESID 11 (L): HA 4.135 4.135 4.047 0.088 RESID 11 (L): C 177.143 177.143 179.062 -1.919 RESID 11 (L): CA 57.690 57.690 58.393 -0.703 RESID 11 (L): CB 41.643 41.643 41.365 0.278 RESID 11 (L): H 7.936 7.936 8.753 -0.817 RESID 12 (E): N 120.197 120.197 118.212 1.985 RESID 12 (E): HA 4.140 4.140 3.826 0.314 RESID 12 (E): C 175.602 175.602 179.263 -3.661 RESID 12 (E): CA 58.506 58.506 59.642 -1.136 RESID 12 (E): CB 29.257 29.257 29.207 0.050 RESID 12 (E): H 8.310 8.310 7.953 0.357 RESID 13 (Q): N 120.843 120.843 118.691 2.152 RESID 13 (Q): HA 3.918 3.918 4.016 -0.098 RESID 13 (Q): C 174.656 174.656 178.289 -3.633 RESID 13 (Q): CA 58.421 58.421 58.821 -0.400 RESID 13 (Q): CB 28.104 28.104 28.446 -0.342 RESID 13 (Q): H 8.073 8.073 8.271 -0.198 RESID 14 (E): N 119.589 119.589 120.012 -0.423 RESID 14 (E): HA 4.098 4.098 3.899 0.199 RESID 14 (E): C 176.412 176.412 179.016 -2.604 RESID 14 (E): CA 59.276 59.276 59.705 -0.429 RESID 14 (E): CB 29.319 29.319 29.395 -0.076 RESID 14 (E): H 8.340 8.340 8.624 -0.284 RESID 15 (R): N 120.353 120.353 118.283 2.070 RESID 15 (R): HA 3.980 3.980 3.890 0.090 RESID 15 (R): C 175.896 175.896 178.551 -2.655 RESID 15 (R): CA 59.503 59.503 60.099 -0.596 RESID 15 (R): CB 29.834 29.834 30.021 -0.187 RESID 15 (R): H 7.995 7.995 8.635 -0.640 RESID 16 (R): N 120.490 120.490 119.429 1.061 RESID 16 (R): HA 4.034 4.034 3.933 0.101 RESID 16 (R): C 176.476 176.476 178.080 -1.604 RESID 16 (R): CA 59.368 59.368 59.744 -0.376 RESID 16 (R): CB 29.832 29.832 29.995 -0.163 RESID 16 (R): H 8.169 8.169 8.202 -0.033 RESID 17 (D): N 120.965 120.965 118.829 2.136 RESID 17 (D): HA 4.439 4.439 4.277 0.162 RESID 17 (D): C 176.291 176.291 178.775 -2.484 RESID 17 (D): CA 57.252 57.252 57.766 -0.514 RESID 17 (D): CB 39.909 39.909 40.777 -0.868 RESID 17 (D): H 8.684 8.684 8.255 0.429 RESID 18 (R): N 122.128 122.128 119.214 2.914 RESID 18 (R): HA 4.131 4.131 3.931 0.200 RESID 18 (R): C 175.897 175.897 178.881 -2.984 RESID 18 (R): CA 59.153 59.153 59.690 -0.537 RESID 18 (R): CB 30.127 30.127 30.227 -0.100 RESID 18 (R): H 8.183 8.183 8.457 -0.274 RESID 19 (E): N 120.044 120.044 119.740 0.304 RESID 19 (E): HA 4.017 4.017 3.974 0.043 RESID 19 (E): C 172.902 172.902 179.203 -6.301 RESID 19 (E): CA 59.189 59.189 59.579 -0.390 RESID 19 (E): CB 29.304 29.304 29.321 -0.017 RESID 19 (E): H 8.207 8.207 8.477 -0.270 RESID 20 (L): N 121.172 121.172 120.285 0.887 RESID 20 (L): HA 4.132 4.132 3.945 0.187 RESID 20 (L): C 174.935 174.935 178.950 -4.015 RESID 20 (L): CA 57.876 57.876 58.304 -0.429 RESID 20 (L): CB 41.670 41.670 41.172 0.498 RESID 20 (L): H 8.102 8.102 8.256 -0.154 RESID 21 (A): N 120.754 120.754 121.297 -0.543 RESID 21 (A): HA 4.087 4.087 3.965 0.122 RESID 21 (A): C 177.689 177.689 180.131 -2.442 RESID 21 (A): CA 54.670 54.670 55.003 -0.333 RESID 21 (A): CB 17.987 17.987 18.228 -0.241 RESID 21 (A): H 7.864 7.864 7.963 -0.099 RESID 22 (L): N 119.357 119.357 119.376 -0.019 RESID 22 (L): HA 4.177 4.177 4.019 0.158 RESID 22 (L): C 175.842 175.842 178.910 -3.068 RESID 22 (L): CA 57.057 57.057 58.012 -0.955 RESID 22 (L): CB 41.963 41.963 41.956 0.007 RESID 22 (L): H 7.901 7.901 8.615 -0.714 RESID 23 (R): N 120.416 120.416 119.428 0.988 RESID 23 (R): HA 4.151 4.151 3.918 0.233 RESID 23 (R): C 176.236 176.236 179.044 -2.808 RESID 23 (R): CA 58.534 58.534 60.272 -1.738 RESID 23 (R): CB 30.157 30.157 30.366 -0.209 RESID 23 (R): H 7.890 7.890 8.273 -0.383 RESID 24 (I): N 121.088 121.088 119.119 1.969 RESID 24 (I): HA 3.877 3.877 3.804 0.073 RESID 24 (I): C 174.946 174.946 177.851 -2.905 RESID 24 (I): CA 63.614 63.614 64.534 -0.920 RESID 24 (I): CB 38.215 38.215 37.557 0.658 RESID 24 (I): H 8.254 8.254 8.520 -0.266 RESID 25 (A): N 124.216 124.216 123.509 0.707 RESID 25 (A): HA 4.222 4.222 4.073 0.149 RESID 25 (A): C 176.883 176.883 179.361 -2.478 RESID 25 (A): CA 54.073 54.073 55.139 -1.066 RESID 25 (A): CB 18.477 18.477 18.478 -0.001 RESID 25 (A): H 8.053 8.053 8.020 0.033 RESID 26 (Q): N 118.617 118.617 117.769 0.848 RESID 26 (Q): HA 4.203 4.203 4.040 0.163 RESID 26 (Q): C 174.564 174.564 178.400 -3.836 RESID 26 (Q): CA 57.219 57.219 58.608 -1.389 RESID 26 (Q): CB 28.869 28.869 28.426 0.443 RESID 26 (Q): H 8.269 8.269 8.578 -0.309 RESID 27 (S): N 116.340 116.340 117.323 -0.983 RESID 27 (S): HA 4.350 4.350 4.236 0.114 RESID 27 (S): C 172.902 172.902 176.427 -3.525 RESID 27 (S): CA 59.941 59.941 61.606 -1.665 RESID 27 (S): CB 63.458 63.458 63.069 0.390 RESID 27 (S): H 8.195 8.195 8.217 -0.022 RESID 28 (E): N 122.168 122.168 122.137 0.031 RESID 28 (E): HA 4.167 4.167 4.169 -0.002 RESID 28 (E): C 174.568 174.568 178.256 -3.688 RESID 28 (E): CA 57.876 57.876 58.722 -0.846 RESID 28 (E): CB 29.960 29.960 28.822 1.138 RESID 28 (E): H 8.316 8.316 8.139 0.177 RESID 29 (A): N 122.950 122.950 122.087 0.863 RESID 29 (A): HA 4.203 4.203 4.216 -0.013 RESID 29 (A): C 176.938 176.938 179.374 -2.436 RESID 29 (A): CA 53.357 53.357 53.971 -0.614 RESID 29 (A): CB 18.853 18.853 19.257 -0.404 RESID 29 (A): H 8.029 8.029 7.943 0.086 RESID 30 (E): N 119.092 119.092 116.936 2.156 RESID 30 (E): HA 4.154 4.154 4.245 -0.091 RESID 30 (E): C 174.531 174.531 177.019 -2.488 RESID 30 (E): CA 57.089 57.089 56.413 0.676 RESID 30 (E): CB 29.941 29.941 30.484 -0.543 RESID 30 (E): H 8.104 8.104 7.776 0.328 RESID 31 (L): N 122.322 122.322 120.041 2.281 RESID 31 (L): HA 4.288 4.288 4.053 0.235 RESID 31 (L): C 176.006 176.006 175.977 0.029 RESID 31 (L): CA 55.698 55.698 55.969 -0.271 RESID 31 (L): CB 42.118 42.118 40.585 1.533 RESID 31 (L): H 8.016 8.016 8.400 -0.384 RESID 32 (I): N 121.365 121.365 117.073 4.292 RESID 32 (I): HA 4.152 4.152 4.167 -0.015 RESID 32 (I): CA 61.344 61.344 62.231 -0.887 RESID 32 (I): CB 38.529 38.529 38.963 -0.434 RESID 32 (I): H 8.050 8.050 7.761 0.289 RESID 33 (S): N 120.203 120.203 117.408 2.795 RESID 33 (S): HA 4.409 4.409 4.376 0.033 RESID 33 (S): CA 58.468 58.468 58.565 -0.097 RESID 33 (S): CB 64.021 64.021 61.384 2.637 RESID 33 (S): H 8.391 8.391 8.368 0.023 RESID 34 (D): N 123.136 123.136 123.132 0.004 RESID 34 (D): HA 4.494 4.494 4.235 0.259 RESID 34 (D): C 175.121 175.121 177.651 -2.530 RESID 34 (D): CA 55.680 55.680 57.683 -2.003 RESID 34 (D): CB 40.678 40.678 40.721 -0.043 RESID 34 (D): H 8.629 8.629 8.449 0.180 RESID 35 (E): N 121.638 121.638 120.165 1.473 RESID 35 (E): HA 4.108 4.108 3.960 0.148 RESID 35 (E): C 174.886 174.886 178.028 -3.142 RESID 35 (E): CA 58.585 58.585 59.338 -0.753 RESID 35 (E): CB 29.533 29.533 29.291 0.242 RESID 35 (E): H 8.579 8.579 8.320 0.259 RESID 36 (A): N 123.946 123.946 121.897 2.049 RESID 36 (A): HA 4.229 4.229 3.971 0.258 RESID 36 (A): C 177.012 177.012 179.950 -2.938 RESID 36 (A): CA 53.808 53.808 55.331 -1.523 RESID 36 (A): CB 18.545 18.545 17.919 0.626 RESID 36 (A): H 8.235 8.235 8.034 0.201 RESID 37 (Q): N 118.885 118.885 117.905 0.980 RESID 37 (Q): HA 4.126 4.126 3.903 0.223 RESID 37 (Q): C 174.897 174.897 178.655 -3.758 RESID 37 (Q): CA 57.401 57.401 58.384 -0.983 RESID 37 (Q): CB 28.781 28.781 27.804 0.977 RESID 37 (Q): H 8.295 8.295 7.837 0.458 RESID 38 (A): N 124.163 124.163 122.595 1.568 RESID 38 (A): HA 4.174 4.174 3.964 0.210 RESID 38 (A): CA 54.096 54.096 55.083 -0.987 RESID 38 (A): CB 18.456 18.456 18.228 0.228 RESID 38 (A): H 8.217 8.217 8.250 -0.033 RESID 39 (D): N 119.226 119.226 120.681 -1.455 RESID 39 (D): HA 4.476 4.476 4.345 0.131 RESID 39 (D): CA 55.844 55.844 57.978 -2.134 RESID 39 (D): CB 40.979 40.979 40.322 0.657 RESID 39 (D): H 8.145 8.145 8.230 -0.085 RESID 40 (L): N 121.976 121.976 120.081 1.895 RESID 40 (L): HA 4.065 4.065 3.951 0.114 RESID 40 (L): CA 57.130 57.130 58.209 -1.079 RESID 40 (L): CB 41.962 41.962 41.157 0.805 RESID 40 (L): H 8.018 8.018 8.180 -0.162 RESID 41 (A): N 121.547 121.547 122.316 -0.769 RESID 41 (A): HA 4.100 4.100 3.913 0.187 RESID 41 (A): CA 54.059 54.059 55.247 -1.188 RESID 41 (A): CB 18.196 18.196 18.226 -0.030 RESID 41 (A): H 8.076 8.076 8.172 -0.096 RESID 42 (L): N 119.599 119.599 118.517 1.082 RESID 42 (L): HA 4.197 4.197 3.937 0.260 RESID 42 (L): CA 56.402 56.402 57.708 -1.306 RESID 42 (L): CB 42.026 42.026 41.686 0.340 RESID 42 (L): H 7.832 7.832 8.249 -0.417 RESID 43 (R): N 120.126 120.126 117.398 2.728 RESID 43 (R): HA 4.121 4.121 4.029 0.092 RESID 43 (R): CA 57.678 57.678 58.543 -0.865 RESID 43 (R): CB 30.194 30.194 30.446 -0.252 RESID 43 (R): H 8.047 8.047 8.319 -0.272 RESID 44 (R): N 120.206 120.206 118.303 1.903 RESID 44 (R): HA 4.239 4.239 4.242 -0.003 RESID 44 (R): C 173.165 173.165 177.191 -4.026 RESID 44 (R): CA 57.111 57.111 58.026 -0.915 RESID 44 (R): CB 30.592 30.592 31.204 -0.612 RESID 44 (R): H 8.206 8.206 7.981 0.225 RESID 45 (S): N 116.312 116.312 117.502 -1.190 RESID 45 (S): HA 4.369 4.369 4.494 -0.125 RESID 45 (S): C 170.903 170.903 174.452 -3.549 RESID 45 (S): CA 59.151 59.151 57.899 1.252 RESID 45 (S): CB 63.539 63.539 63.250 0.289 RESID 45 (S): H 8.171 8.171 8.393 -0.222 RESID 46 (L): N 123.524 123.524 125.386 -1.862 RESID 46 (L): HA 4.290 4.290 4.101 0.189 RESID 46 (L): CA 55.719 55.719 56.825 -1.106 RESID 46 (L): CB 42.071 42.071 42.005 0.066 RESID 46 (L): H 8.168 8.168 7.932 0.236 RESID 47 (D): N 119.853 119.853 115.346 4.507 RESID 47 (D): HA 4.537 4.537 4.105 0.432 RESID 47 (D): C 173.143 173.143 176.153 -3.010 RESID 47 (D): CA 54.739 54.739 54.605 0.134 RESID 47 (D): CB 40.937 40.937 39.645 1.292 RESID 47 (D): H 8.154 8.154 8.094 0.060 RESID 48 (S): N 114.867 114.867 114.390 0.477 RESID 48 (S): HA 4.340 4.340 4.014 0.326 RESID 48 (S): C 170.816 170.816 174.939 -4.123 RESID 48 (S): CA 58.345 58.345 60.462 -2.117 RESID 48 (S): CB 63.835 63.835 63.351 0.484 RESID 48 (S): H 7.960 7.960 7.288 0.672 RESID 49 (Y): N 123.355 123.355 120.268 3.087 RESID 49 (Y): HA 4.735 4.735 4.720 0.015 RESID 49 (Y): CA 56.141 56.141 54.121 2.020 RESID 49 (Y): CB 38.144 38.144 36.972 1.172 RESID 49 (Y): H 8.102 8.102 6.781 1.321 RESID 50 (P): HA 4.427 4.427 4.473 -0.046 RESID 50 (P): C 173.908 173.908 176.311 -2.403 RESID 50 (P): CA 63.045 63.045 62.545 0.500 RESID 50 (P): CB 31.892 31.892 32.643 -0.751 RESID 51 (V): N 120.746 120.746 114.970 5.776 RESID 51 (V): HA 4.088 4.088 4.536 -0.448 RESID 51 (V): C 173.504 173.504 175.385 -1.881 RESID 51 (V): CA 62.302 62.302 61.549 0.753 RESID 51 (V): CB 32.866 32.866 33.165 -0.299 RESID 51 (V): H 8.270 8.270 7.990 0.280 RESID 52 (S): N 119.837 119.837 120.255 -0.418 RESID 52 (S): HA 4.429 4.429 4.647 -0.218 RESID 52 (S): C 171.799 171.799 174.376 -2.577 RESID 52 (S): CA 58.088 58.088 57.461 0.627 RESID 52 (S): CB 63.948 63.948 63.971 -0.022 RESID 52 (S): H 8.493 8.493 8.498 -0.005 RESID 53 (K): N 123.948 123.948 126.095 -2.147 RESID 53 (K): HA 4.271 4.271 4.358 -0.087 RESID 53 (K): C 173.547 173.547 176.608 -3.061 RESID 53 (K): CA 56.500 56.500 55.465 1.036 RESID 53 (K): CB 32.967 32.967 32.669 0.298 RESID 53 (K): H 8.531 8.531 8.775 -0.244 RESID 54 (N): N 119.853 119.853 124.053 -4.200 RESID 54 (N): HA 4.699 4.699 4.329 0.370 RESID 54 (N): C 172.115 172.115 174.624 -2.509 RESID 54 (N): CA 53.212 53.212 54.341 -1.129 RESID 54 (N): CB 38.801 38.801 38.202 0.599 RESID 54 (N): H 8.532 8.532 9.234 -0.702 RESID 55 (D): N 121.271 121.271 110.248 11.023 RESID 55 (D): HA 4.574 4.574 4.162 0.412 RESID 55 (D): C 174.105 174.105 176.880 -2.775 RESID 55 (D): CA 54.159 54.159 55.242 -1.083 RESID 55 (D): CB 41.040 41.040 39.216 1.824 RESID 55 (D): H 8.297 8.297 8.456 -0.159 RESID 56 (G): N 109.368 109.368 105.182 4.186 RESID 56 (G): C 171.941 171.941 175.201 -3.260 RESID 56 (G): CA 45.511 45.511 46.417 -0.906 RESID 56 (G): H 8.497 8.497 8.693 -0.196 RESID 57 (T): N 113.628 113.628 116.170 -2.542 RESID 57 (T): HA 4.275 4.275 4.398 -0.123 RESID 57 (T): C 171.744 171.744 174.212 -2.468 RESID 57 (T): CA 62.240 62.240 60.707 1.533 RESID 57 (T): CB 69.941 69.941 67.710 2.231 RESID 57 (T): H 8.156 8.156 7.551 0.605 RESID 58 (R): N 124.521 124.521 125.197 -0.676 RESID 58 (R): HA 4.620 4.620 4.670 -0.050 RESID 58 (R): C 171.187 171.187 175.108 -3.921 RESID 58 (R): CA 53.969 53.969 53.830 0.139 RESID 58 (R): CB 30.146 30.146 29.971 0.175 RESID 58 (R): H 8.322 8.322 7.793 0.529 RESID 59 (P): HA 4.382 4.382 4.607 -0.225 RESID 59 (P): CA 62.903 62.903 62.864 0.039 RESID 59 (P): CB 32.193 32.193 32.624 -0.431 RESID 60 (K): N 122.142 122.142 120.245 1.897 RESID 60 (K): HA 4.203 4.203 4.459 -0.256 RESID 60 (K): CA 56.328 56.328 56.450 -0.123 RESID 60 (K): CB 32.805 32.805 33.583 -0.777 RESID 60 (K): H 8.513 8.513 8.426 0.087 RESID 61 (M): N 122.695 122.695 120.523 2.172 RESID 61 (M): HA 4.598 4.598 4.779 -0.181 RESID 61 (M): C 173.077 173.077 175.718 -2.641 RESID 61 (M): CA 55.296 55.296 54.771 0.525 RESID 61 (M): CB 34.491 34.491 35.030 -0.539 RESID 61 (M): H 8.446 8.446 8.169 0.277 RESID 62 (T): N 115.170 115.170 114.038 1.132 RESID 62 (T): HA 4.620 4.620 4.654 -0.034 RESID 62 (T): C 170.881 170.881 174.590 -3.709 RESID 62 (T): CA 59.858 59.858 58.970 0.888 RESID 62 (T): CB 68.752 68.752 69.026 -0.274 RESID 62 (T): H 8.437 8.437 8.291 0.146 RESID 63 (P): HA 4.274 4.274 4.030 0.244 RESID 63 (P): CA 65.374 65.374 65.889 -0.516 RESID 63 (P): CB 31.763 31.763 31.755 0.008 RESID 64 (E): N 118.596 118.596 116.890 1.706 RESID 64 (E): HA 4.063 4.063 3.938 0.125 RESID 64 (E): CA 59.613 59.613 60.162 -0.549 RESID 64 (E): CB 29.017 29.017 29.263 -0.246 RESID 64 (E): H 8.813 8.813 8.736 0.077 RESID 65 (Q): N 121.250 121.250 118.656 2.594 RESID 65 (Q): HA 4.046 4.046 4.033 0.013 RESID 65 (Q): CA 58.116 58.116 58.785 -0.669 RESID 65 (Q): CB 28.711 28.711 28.203 0.508 RESID 65 (Q): H 7.964 7.964 7.935 0.029 RESID 66 (M): N 120.082 120.082 118.467 1.615 RESID 66 (M): HA 4.156 4.156 4.311 -0.155 RESID 66 (M): CA 58.241 58.241 58.852 -0.611 RESID 66 (M): CB 32.558 32.558 32.171 0.387 RESID 66 (M): H 8.429 8.429 7.754 0.675 RESID 67 (A): N 122.222 122.222 124.051 -1.829 RESID 67 (A): HA 4.157 4.157 3.996 0.161 RESID 67 (A): CA 54.271 54.271 55.287 -1.016 RESID 67 (A): CB 18.279 18.279 18.073 0.206 RESID 67 (A): H 8.106 8.106 8.824 -0.718 RESID 68 (K): N 120.031 120.031 119.009 1.022 RESID 68 (K): HA 4.127 4.127 3.958 0.169 RESID 68 (K): CA 58.373 58.373 59.552 -1.179 RESID 68 (K): CB 32.604 32.604 32.156 0.449 RESID 68 (K): H 7.815 7.815 8.463 -0.648 RESID 69 (E): N 119.896 119.896 119.667 0.229 RESID 69 (E): HA 4.123 4.123 3.997 0.126 RESID 69 (E): CA 58.549 58.549 59.495 -0.945 RESID 69 (E): CB 29.410 29.410 29.500 -0.090 RESID 69 (E): H 8.149 8.149 8.616 -0.467 RESID 70 (M): N 119.261 119.261 118.546 0.715 RESID 70 (M): HA 4.434 4.434 4.158 0.276 RESID 70 (M): C 174.607 174.607 178.599 -3.992 RESID 70 (M): CA 56.884 56.884 58.061 -1.177 RESID 70 (M): CB 32.159 32.159 31.593 0.566 RESID 70 (M): H 8.215 8.215 8.026 0.189 RESID 71 (S): N 115.618 115.618 115.458 0.160 RESID 71 (S): HA 4.265 4.265 4.052 0.213 RESID 71 (S): CA 60.463 60.463 62.471 -2.008 RESID 71 (S): CB 63.135 63.135 63.070 0.065 RESID 71 (S): H 8.161 8.161 8.528 -0.367 RESID 72 (E): N 122.328 122.328 122.667 -0.339 RESID 72 (E): HA 4.113 4.113 4.081 0.032 RESID 72 (E): CA 58.116 58.116 59.192 -1.076 RESID 72 (E): CB 29.427 29.427 29.313 0.114 RESID 72 (E): H 8.247 8.247 8.430 -0.183 RESID 73 (F): N 120.564 120.564 119.045 1.519 RESID 73 (F): HA 4.400 4.400 4.185 0.215 RESID 73 (F): CA 59.497 59.497 61.480 -1.983 RESID 73 (F): CB 39.182 39.182 39.339 -0.157 RESID 73 (F): H 8.126 8.126 8.208 -0.082 RESID 74 (L): N 120.761 120.761 116.811 3.950 RESID 74 (L): HA 4.152 4.152 4.206 -0.054 RESID 74 (L): CA 55.890 55.890 57.328 -1.438 RESID 74 (L): CB 42.106 42.106 42.241 -0.135 RESID 74 (L): H 8.127 8.127 8.409 -0.282 RESID 75 (S): N 115.178 115.178 112.282 2.896 RESID 75 (S): HA 4.357 4.357 4.504 -0.147 RESID 75 (S): CA 58.921 58.921 56.844 2.077 RESID 75 (S): CB 63.534 63.534 63.072 0.462 RESID 75 (S): H 8.003 8.003 8.293 -0.290 RESID 76 (R): N 122.367 122.367 126.209 -3.842 RESID 76 (R): HA 4.314 4.314 4.224 0.090 RESID 76 (R): CA 56.406 56.406 57.144 -0.738 RESID 76 (R): CB 30.832 30.832 30.829 0.003 RESID 76 (R): H 7.985 7.985 8.250 -0.265 RESID 77 (G): N 109.723 109.723 106.367 3.356 RESID 77 (G): CA 44.400 44.400 44.324 0.076 RESID 77 (G): H 8.151 8.151 7.855 0.296 RESID 78 (P): HA 4.365 4.365 4.523 -0.158 RESID 78 (P): C 173.976 173.976 177.469 -3.493 RESID 78 (P): CA 63.226 63.226 63.231 -0.005 RESID 78 (P): CB 32.028 32.028 31.754 0.274 N HA C CA CB H RESID 8 (Q): 3.493 0.010 -3.616 -0.630 0.768 -0.356 RESID 9 (A): 0.212 0.147 -1.826 -0.328 -0.023 0.582 RESID 10 (V): 1.065 0.161 -2.574 -0.444 0.176 0.021 RESID 11 (L): 1.423 0.088 -1.919 -0.703 0.278 -0.817 RESID 12 (E): 1.985 0.314 -3.661 -1.136 0.050 0.357 RESID 13 (Q): 2.152 -0.098 -3.633 -0.400 -0.342 -0.198 RESID 14 (E): -0.423 0.199 -2.604 -0.429 -0.076 -0.284 RESID 15 (R): 2.070 0.090 -2.655 -0.596 -0.187 -0.640 RESID 16 (R): 1.061 0.101 -1.604 -0.376 -0.163 -0.033 RESID 17 (D): 2.136 0.162 -2.484 -0.514 -0.868 0.429 RESID 18 (R): 2.914 0.200 -2.984 -0.537 -0.100 -0.274 RESID 19 (E): 0.304 0.043 -6.301 -0.390 -0.017 -0.270 RESID 20 (L): 0.887 0.187 -4.015 -0.429 0.498 -0.154 RESID 21 (A): -0.543 0.122 -2.442 -0.333 -0.241 -0.099 RESID 22 (L): -0.019 0.158 -3.068 -0.955 0.007 -0.714 RESID 23 (R): 0.988 0.233 -2.808 -1.738 -0.209 -0.383 RESID 24 (I): 1.969 0.073 -2.905 -0.920 0.658 -0.266 RESID 25 (A): 0.707 0.149 -2.478 -1.066 -0.001 0.033 RESID 26 (Q): 0.848 0.163 -3.836 -1.389 0.443 -0.309 RESID 27 (S): -0.983 0.114 -3.525 -1.665 0.390 -0.022 RESID 28 (E): 0.031 -0.002 -3.688 -0.846 1.138 0.177 RESID 29 (A): 0.863 -0.013 -2.436 -0.614 -0.404 0.086 RESID 30 (E): 2.156 -0.091 -2.488 0.676 -0.543 0.328 RESID 31 (L): 2.281 0.235 0.029 -0.271 1.533 -0.384 RESID 32 (I): 4.292 -0.015 ----- -0.887 -0.434 0.289 RESID 33 (S): 2.795 0.033 ----- -0.097 2.637 0.023 RESID 34 (D): 0.004 0.259 -2.530 -2.003 -0.043 0.180 RESID 35 (E): 1.473 0.148 -3.142 -0.753 0.242 0.259 RESID 36 (A): 2.049 0.258 -2.938 -1.523 0.626 0.201 RESID 37 (Q): 0.980 0.223 -3.758 -0.983 0.977 0.458 RESID 38 (A): 1.568 0.210 ----- -0.987 0.228 -0.033 RESID 39 (D): -1.455 0.131 ----- -2.134 0.657 -0.085 RESID 40 (L): 1.895 0.114 ----- -1.079 0.805 -0.162 RESID 41 (A): -0.769 0.187 ----- -1.188 -0.030 -0.096 RESID 42 (L): 1.082 0.260 ----- -1.306 0.340 -0.417 RESID 43 (R): 2.728 0.092 ----- -0.865 -0.252 -0.272 RESID 44 (R): 1.903 -0.003 -4.026 -0.915 -0.612 0.225 RESID 45 (S): -1.190 -0.125 -3.549 1.252 0.289 -0.222 RESID 46 (L): -1.862 0.189 ----- -1.106 0.066 0.236 RESID 47 (D): 4.507 0.432 -3.010 0.134 1.292 0.060 RESID 48 (S): 0.477 0.326 -4.123 -2.117 0.484 0.672 RESID 49 (Y): 3.087 0.015 ----- 2.020 1.172 1.321 RESID 50 (P): ----- -0.046 -2.403 0.500 -0.751 ----- RESID 51 (V): 5.776 -0.448 -1.881 0.753 -0.299 0.280 RESID 52 (S): -0.418 -0.218 -2.577 0.627 -0.022 -0.005 RESID 53 (K): -2.147 -0.087 -3.061 1.036 0.298 -0.244 RESID 54 (N): -4.200 0.370 -2.509 -1.129 0.599 -0.702 RESID 55 (D): 11.023 0.412 -2.775 -1.083 1.824 -0.159 RESID 56 (G): 4.186 ----- -3.260 -0.906 ----- -0.196 RESID 57 (T): -2.542 -0.123 -2.468 1.533 2.231 0.605 RESID 58 (R): -0.676 -0.050 -3.921 0.139 0.175 0.529 RESID 59 (P): ----- -0.225 ----- 0.039 -0.431 ----- RESID 60 (K): 1.897 -0.256 ----- -0.123 -0.777 0.087 RESID 61 (M): 2.172 -0.181 -2.641 0.525 -0.539 0.277 RESID 62 (T): 1.132 -0.034 -3.709 0.888 -0.274 0.146 RESID 63 (P): ----- 0.244 ----- -0.516 0.008 ----- RESID 64 (E): 1.706 0.125 ----- -0.549 -0.246 0.077 RESID 65 (Q): 2.594 0.013 ----- -0.669 0.508 0.029 RESID 66 (M): 1.615 -0.155 ----- -0.611 0.387 0.675 RESID 67 (A): -1.829 0.161 ----- -1.016 0.206 -0.718 RESID 68 (K): 1.022 0.169 ----- -1.179 0.449 -0.648 RESID 69 (E): 0.229 0.126 ----- -0.945 -0.090 -0.467 RESID 70 (M): 0.715 0.276 -3.992 -1.177 0.566 0.189 RESID 71 (S): 0.160 0.213 ----- -2.008 0.065 -0.367 RESID 72 (E): -0.339 0.032 ----- -1.076 0.114 -0.183 RESID 73 (F): 1.519 0.215 ----- -1.983 -0.157 -0.082 RESID 74 (L): 3.950 -0.054 ----- -1.438 -0.135 -0.282 RESID 75 (S): 2.896 -0.147 ----- 2.077 0.462 -0.290 RESID 76 (R): -3.842 0.090 ----- -0.738 0.003 -0.265 RESID 77 (G): 3.356 ----- ----- 0.076 ----- 0.296 RESID 78 (P): ----- -0.158 -3.493 -0.005 0.274 ----- DATA CS_STAT_INFO N RMS: 2.523 ppm Count: 68 Average Difference: -1.179 +/- 2.247 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 74 Average Difference: -0.094 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 3.144 ppm Count: 46 Average Difference: 3.007 +/- 0.928 ppm DATA CS_STAT_INFO CA RMS: 1.065 ppm Count: 72 Average Difference: 0.571 +/- 0.905 ppm DATA CS_STAT_INFO CB RMS: 0.690 ppm Count: 70 Average Difference: -0.237 +/- 0.652 ppm DATA CS_STAT_INFO HN RMS: 0.386 ppm Count: 68 Average Difference: 0.035 +/- 0.387 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 120.733 -0.450 RESID 7 (Q): HA 4.135 4.135 3.923 0.212 RESID 7 (Q): C 174.902 174.902 177.453 -2.551 RESID 7 (Q): CA 57.318 57.318 59.079 -1.761 RESID 7 (Q): CB 28.700 28.700 28.167 0.533 RESID 7 (Q): H 8.340 8.340 8.591 -0.251 RESID 8 (Q): N 120.710 120.710 117.402 3.308 RESID 8 (Q): HA 4.047 4.047 4.029 0.018 RESID 8 (Q): C 174.564 174.564 177.794 -3.230 RESID 8 (Q): CA 58.101 58.101 58.894 -0.793 RESID 8 (Q): CB 28.494 28.494 27.834 0.660 RESID 8 (Q): H 8.434 8.434 8.695 -0.261 RESID 9 (A): N 122.740 122.740 122.131 0.609 RESID 9 (A): HA 4.193 4.193 4.096 0.097 RESID 9 (A): C 177.504 177.504 179.300 -1.796 RESID 9 (A): CA 54.582 54.582 54.896 -0.314 RESID 9 (A): CB 18.131 18.131 18.005 0.127 RESID 9 (A): H 8.144 8.144 7.744 0.400 RESID 10 (V): N 120.344 120.344 119.226 1.118 RESID 10 (V): HA 3.795 3.795 3.606 0.189 RESID 10 (V): C 175.143 175.143 177.878 -2.735 RESID 10 (V): CA 65.426 65.426 65.523 -0.097 RESID 10 (V): CB 32.068 32.068 31.853 0.215 RESID 10 (V): H 7.854 7.854 7.853 0.001 RESID 11 (L): N 121.896 121.896 120.711 1.185 RESID 11 (L): HA 4.135 4.135 3.843 0.292 RESID 11 (L): C 177.143 177.143 178.605 -1.462 RESID 11 (L): CA 57.690 57.690 58.451 -0.761 RESID 11 (L): CB 41.643 41.643 41.601 0.042 RESID 11 (L): H 7.936 7.936 8.805 -0.869 RESID 12 (E): N 120.197 120.197 118.491 1.706 RESID 12 (E): HA 4.140 4.140 3.878 0.262 RESID 12 (E): C 175.602 175.602 179.184 -3.582 RESID 12 (E): CA 58.506 58.506 59.607 -1.101 RESID 12 (E): CB 29.257 29.257 29.355 -0.098 RESID 12 (E): H 8.310 8.310 7.966 0.344 RESID 13 (Q): N 120.843 120.843 119.228 1.615 RESID 13 (Q): HA 3.918 3.918 4.050 -0.132 RESID 13 (Q): C 174.656 174.656 178.347 -3.691 RESID 13 (Q): CA 58.421 58.421 58.684 -0.263 RESID 13 (Q): CB 28.104 28.104 28.166 -0.062 RESID 13 (Q): H 8.073 8.073 8.436 -0.363 RESID 14 (E): N 119.589 119.589 119.637 -0.048 RESID 14 (E): HA 4.098 4.098 4.016 0.082 RESID 14 (E): C 176.412 176.412 179.177 -2.765 RESID 14 (E): CA 59.276 59.276 59.431 -0.155 RESID 14 (E): CB 29.319 29.319 29.340 -0.021 RESID 14 (E): H 8.340 8.340 8.000 0.340 RESID 15 (R): N 120.353 120.353 119.494 0.859 RESID 15 (R): HA 3.980 3.980 3.960 0.020 RESID 15 (R): C 175.896 175.896 178.953 -3.057 RESID 15 (R): CA 59.503 59.503 59.767 -0.264 RESID 15 (R): CB 29.834 29.834 30.105 -0.271 RESID 15 (R): H 7.995 7.995 8.412 -0.417 RESID 16 (R): N 120.490 120.490 118.824 1.666 RESID 16 (R): HA 4.034 4.034 3.963 0.071 RESID 16 (R): C 176.476 176.476 178.356 -1.880 RESID 16 (R): CA 59.368 59.368 59.640 -0.272 RESID 16 (R): CB 29.832 29.832 29.842 -0.010 RESID 16 (R): H 8.169 8.169 8.243 -0.074 RESID 17 (D): N 120.965 120.965 119.343 1.622 RESID 17 (D): HA 4.439 4.439 4.291 0.148 RESID 17 (D): C 176.291 176.291 178.688 -2.397 RESID 17 (D): CA 57.252 57.252 57.467 -0.214 RESID 17 (D): CB 39.909 39.909 40.762 -0.853 RESID 17 (D): H 8.684 8.684 8.247 0.437 RESID 18 (R): N 122.128 122.128 119.069 3.059 RESID 18 (R): HA 4.131 4.131 4.002 0.129 RESID 18 (R): C 175.897 175.897 179.087 -3.190 RESID 18 (R): CA 59.153 59.153 59.389 -0.236 RESID 18 (R): CB 30.127 30.127 30.302 -0.175 RESID 18 (R): H 8.183 8.183 8.198 -0.015 RESID 19 (E): N 120.044 120.044 119.915 0.129 RESID 19 (E): HA 4.017 4.017 4.022 -0.005 RESID 19 (E): C 172.902 172.902 179.173 -6.271 RESID 19 (E): CA 59.189 59.189 59.414 -0.225 RESID 19 (E): CB 29.304 29.304 29.423 -0.119 RESID 19 (E): H 8.207 8.207 8.097 0.110 RESID 20 (L): N 121.172 121.172 120.398 0.774 RESID 20 (L): HA 4.132 4.132 3.931 0.201 RESID 20 (L): C 174.935 174.935 178.983 -4.048 RESID 20 (L): CA 57.876 57.876 58.228 -0.352 RESID 20 (L): CB 41.670 41.670 40.984 0.686 RESID 20 (L): H 8.102 8.102 8.609 -0.507 RESID 21 (A): N 120.754 120.754 121.427 -0.673 RESID 21 (A): HA 4.087 4.087 3.918 0.169 RESID 21 (A): C 177.689 177.689 180.041 -2.352 RESID 21 (A): CA 54.670 54.670 55.061 -0.391 RESID 21 (A): CB 17.987 17.987 18.071 -0.084 RESID 21 (A): H 7.864 7.864 7.977 -0.113 RESID 22 (L): N 119.357 119.357 118.170 1.187 RESID 22 (L): HA 4.177 4.177 4.073 0.104 RESID 22 (L): C 175.842 175.842 178.859 -3.017 RESID 22 (L): CA 57.057 57.057 58.022 -0.965 RESID 22 (L): CB 41.963 41.963 42.013 -0.050 RESID 22 (L): H 7.901 7.901 8.147 -0.246 RESID 23 (R): N 120.416 120.416 119.642 0.774 RESID 23 (R): HA 4.151 4.151 4.073 0.078 RESID 23 (R): C 176.236 176.236 179.092 -2.856 RESID 23 (R): CA 58.534 58.534 59.708 -1.174 RESID 23 (R): CB 30.157 30.157 30.192 -0.035 RESID 23 (R): H 7.890 7.890 8.089 -0.199 RESID 24 (I): N 121.088 121.088 119.077 2.011 RESID 24 (I): HA 3.877 3.877 3.768 0.109 RESID 24 (I): C 174.946 174.946 177.767 -2.821 RESID 24 (I): CA 63.614 63.614 64.982 -1.368 RESID 24 (I): CB 38.215 38.215 37.628 0.587 RESID 24 (I): H 8.254 8.254 8.685 -0.431 RESID 25 (A): N 124.216 124.216 122.731 1.485 RESID 25 (A): HA 4.222 4.222 4.097 0.125 RESID 25 (A): C 176.883 176.883 179.378 -2.495 RESID 25 (A): CA 54.073 54.073 55.343 -1.270 RESID 25 (A): CB 18.477 18.477 18.322 0.155 RESID 25 (A): H 8.053 8.053 8.195 -0.142 RESID 26 (Q): N 118.617 118.617 117.723 0.894 RESID 26 (Q): HA 4.203 4.203 3.989 0.214 RESID 26 (Q): C 174.564 174.564 178.191 -3.627 RESID 26 (Q): CA 57.219 57.219 58.668 -1.449 RESID 26 (Q): CB 28.869 28.869 28.388 0.481 RESID 26 (Q): H 8.269 8.269 8.470 -0.202 RESID 27 (S): N 116.340 116.340 117.120 -0.780 RESID 27 (S): HA 4.350 4.350 4.140 0.210 RESID 27 (S): C 172.902 172.902 176.446 -3.544 RESID 27 (S): CA 59.941 59.941 61.946 -2.005 RESID 27 (S): CB 63.458 63.458 63.130 0.328 RESID 27 (S): H 8.195 8.195 8.217 -0.022 RESID 28 (E): N 122.168 122.168 121.793 0.375 RESID 28 (E): HA 4.167 4.167 4.068 0.099 RESID 28 (E): C 174.568 174.568 178.035 -3.467 RESID 28 (E): CA 57.876 57.876 58.823 -0.947 RESID 28 (E): CB 29.960 29.960 28.931 1.029 RESID 28 (E): H 8.316 8.316 8.084 0.232 RESID 29 (A): N 122.950 122.950 122.162 0.788 RESID 29 (A): HA 4.203 4.203 4.218 -0.015 RESID 29 (A): C 176.938 176.938 179.421 -2.483 RESID 29 (A): CA 53.357 53.357 53.987 -0.630 RESID 29 (A): CB 18.853 18.853 19.210 -0.357 RESID 29 (A): H 8.029 8.029 7.967 0.062 RESID 30 (E): N 119.092 119.092 116.621 2.471 RESID 30 (E): HA 4.154 4.154 4.263 -0.109 RESID 30 (E): C 174.531 174.531 177.541 -3.010 RESID 30 (E): CA 57.089 57.089 56.501 0.588 RESID 30 (E): CB 29.941 29.941 30.437 -0.496 RESID 30 (E): H 8.104 8.104 7.780 0.324 RESID 31 (L): N 122.322 122.322 118.828 3.494 RESID 31 (L): HA 4.288 4.288 3.980 0.308 RESID 31 (L): C 176.006 176.006 177.249 -1.243 RESID 31 (L): CA 55.698 55.698 56.269 -0.571 RESID 31 (L): CB 42.118 42.118 40.249 1.869 RESID 31 (L): H 8.016 8.016 8.494 -0.478 RESID 32 (I): N 121.365 121.365 118.278 3.087 RESID 32 (I): HA 4.152 4.152 3.936 0.216 RESID 32 (I): CA 61.344 61.344 62.958 -1.614 RESID 32 (I): CB 38.529 38.529 38.056 0.473 RESID 32 (I): H 8.050 8.050 7.929 0.121 RESID 33 (S): N 120.203 120.203 115.923 4.280 RESID 33 (S): HA 4.409 4.409 4.332 0.077 RESID 33 (S): CA 58.468 58.468 57.921 0.547 RESID 33 (S): CB 64.021 64.021 61.647 2.374 RESID 33 (S): H 8.391 8.391 8.076 0.315 RESID 34 (D): N 123.136 123.136 124.366 -1.230 RESID 34 (D): HA 4.494 4.494 4.445 0.049 RESID 34 (D): C 175.121 175.121 177.211 -2.090 RESID 34 (D): CA 55.680 55.680 56.409 -0.729 RESID 34 (D): CB 40.678 40.678 41.366 -0.688 RESID 34 (D): H 8.629 8.629 8.537 0.092 RESID 35 (E): N 121.638 121.638 120.132 1.506 RESID 35 (E): HA 4.108 4.108 3.918 0.190 RESID 35 (E): C 174.886 174.886 178.086 -3.200 RESID 35 (E): CA 58.585 58.585 59.441 -0.856 RESID 35 (E): CB 29.533 29.533 28.625 0.908 RESID 35 (E): H 8.579 8.579 8.685 -0.106 RESID 36 (A): N 123.946 123.946 123.553 0.393 RESID 36 (A): HA 4.229 4.229 4.017 0.212 RESID 36 (A): C 177.012 177.012 179.960 -2.948 RESID 36 (A): CA 53.808 53.808 54.964 -1.156 RESID 36 (A): CB 18.545 18.545 17.797 0.748 RESID 36 (A): H 8.235 8.235 8.091 0.144 RESID 37 (Q): N 118.885 118.885 118.144 0.741 RESID 37 (Q): HA 4.126 4.126 3.931 0.195 RESID 37 (Q): C 174.897 174.897 178.643 -3.746 RESID 37 (Q): CA 57.401 57.401 58.504 -1.103 RESID 37 (Q): CB 28.781 28.781 28.115 0.666 RESID 37 (Q): H 8.295 8.295 7.756 0.539 RESID 38 (A): N 124.163 124.163 122.601 1.562 RESID 38 (A): HA 4.174 4.174 3.968 0.206 RESID 38 (A): CA 54.096 54.096 55.203 -1.107 RESID 38 (A): CB 18.456 18.456 18.248 0.208 RESID 38 (A): H 8.217 8.217 8.270 -0.053 RESID 39 (D): N 119.226 119.226 120.197 -0.971 RESID 39 (D): HA 4.476 4.476 4.392 0.084 RESID 39 (D): CA 55.844 55.844 57.581 -1.737 RESID 39 (D): CB 40.979 40.979 40.403 0.576 RESID 39 (D): H 8.145 8.145 8.069 0.076 RESID 40 (L): N 121.976 121.976 119.766 2.210 RESID 40 (L): HA 4.065 4.065 4.001 0.064 RESID 40 (L): CA 57.130 57.130 57.985 -0.855 RESID 40 (L): CB 41.962 41.962 41.471 0.491 RESID 40 (L): H 8.018 8.018 8.669 -0.651 RESID 41 (A): N 121.547 121.547 122.207 -0.660 RESID 41 (A): HA 4.100 4.100 4.173 -0.073 RESID 41 (A): CA 54.059 54.059 55.172 -1.113 RESID 41 (A): CB 18.196 18.196 18.569 -0.373 RESID 41 (A): H 8.076 8.076 8.174 -0.098 RESID 42 (L): N 119.599 119.599 116.625 2.974 RESID 42 (L): HA 4.197 4.197 4.418 -0.221 RESID 42 (L): CA 56.402 56.402 57.350 -0.948 RESID 42 (L): CB 42.026 42.026 41.746 0.280 RESID 42 (L): H 7.832 7.832 7.956 -0.124 RESID 43 (R): N 120.126 120.126 119.879 0.247 RESID 43 (R): HA 4.121 4.121 4.149 -0.028 RESID 43 (R): CA 57.678 57.678 58.914 -1.236 RESID 43 (R): CB 30.194 30.194 30.746 -0.552 RESID 43 (R): H 8.047 8.047 8.540 -0.493 RESID 44 (R): N 120.206 120.206 117.165 3.041 RESID 44 (R): HA 4.239 4.239 4.164 0.075 RESID 44 (R): C 173.165 173.165 176.422 -3.257 RESID 44 (R): CA 57.111 57.111 57.438 -0.327 RESID 44 (R): CB 30.592 30.592 29.719 0.873 RESID 44 (R): H 8.206 8.206 7.698 0.508 RESID 45 (S): N 116.312 116.312 114.177 2.135 RESID 45 (S): HA 4.369 4.369 4.485 -0.116 RESID 45 (S): C 170.903 170.903 174.893 -3.990 RESID 45 (S): CA 59.151 59.151 57.159 1.992 RESID 45 (S): CB 63.539 63.539 63.877 -0.338 RESID 45 (S): H 8.171 8.171 7.496 0.675 RESID 46 (L): N 123.524 123.524 128.827 -5.303 RESID 46 (L): HA 4.290 4.290 4.327 -0.037 RESID 46 (L): CA 55.719 55.719 56.878 -1.159 RESID 46 (L): CB 42.071 42.071 42.663 -0.592 RESID 46 (L): H 8.168 8.168 8.802 -0.634 RESID 47 (D): N 119.853 119.853 115.516 4.337 RESID 47 (D): HA 4.537 4.537 4.540 -0.003 RESID 47 (D): C 173.143 173.143 176.369 -3.226 RESID 47 (D): CA 54.739 54.739 54.874 -0.135 RESID 47 (D): CB 40.937 40.937 39.212 1.725 RESID 47 (D): H 8.154 8.154 8.730 -0.576 RESID 48 (S): N 114.867 114.867 114.201 0.666 RESID 48 (S): HA 4.340 4.340 4.401 -0.061 RESID 48 (S): C 170.816 170.816 175.094 -4.278 RESID 48 (S): CA 58.345 58.345 59.514 -1.169 RESID 48 (S): CB 63.835 63.835 63.995 -0.160 RESID 48 (S): H 7.960 7.960 7.700 0.260 RESID 49 (Y): N 123.355 123.355 122.702 0.653 RESID 49 (Y): HA 4.735 4.735 4.444 0.291 RESID 49 (Y): CA 56.141 56.141 57.035 -0.894 RESID 49 (Y): CB 38.144 38.144 37.937 0.207 RESID 49 (Y): H 8.102 8.102 7.710 0.392 RESID 50 (P): HA 4.427 4.427 4.263 0.164 RESID 50 (P): C 173.908 173.908 176.132 -2.224 RESID 50 (P): CA 63.045 63.045 63.547 -0.502 RESID 50 (P): CB 31.892 31.892 31.794 0.097 RESID 51 (V): N 120.746 120.746 122.114 -1.368 RESID 51 (V): HA 4.088 4.088 4.172 -0.084 RESID 51 (V): C 173.504 173.504 176.047 -2.543 RESID 51 (V): CA 62.302 62.302 62.746 -0.444 RESID 51 (V): CB 32.866 32.866 32.835 0.031 RESID 51 (V): H 8.270 8.270 8.089 0.181 RESID 52 (S): N 119.837 119.837 122.309 -2.472 RESID 52 (S): HA 4.429 4.429 4.700 -0.271 RESID 52 (S): C 171.799 171.799 173.954 -2.155 RESID 52 (S): CA 58.088 58.088 57.322 0.767 RESID 52 (S): CB 63.948 63.948 65.153 -1.205 RESID 52 (S): H 8.493 8.493 8.114 0.379 RESID 53 (K): N 123.948 123.948 123.793 0.155 RESID 53 (K): HA 4.271 4.271 4.363 -0.092 RESID 53 (K): C 173.547 173.547 176.092 -2.545 RESID 53 (K): CA 56.500 56.500 56.485 0.015 RESID 53 (K): CB 32.967 32.967 33.105 -0.139 RESID 53 (K): H 8.531 8.531 8.571 -0.040 RESID 54 (N): N 119.853 119.853 120.390 -0.537 RESID 54 (N): HA 4.699 4.699 4.702 -0.003 RESID 54 (N): C 172.115 172.115 173.934 -1.819 RESID 54 (N): CA 53.212 53.212 53.720 -0.508 RESID 54 (N): CB 38.801 38.801 38.833 -0.032 RESID 54 (N): H 8.532 8.532 8.540 -0.008 RESID 55 (D): N 121.271 121.271 119.487 1.784 RESID 55 (D): HA 4.574 4.574 4.347 0.227 RESID 55 (D): C 174.105 174.105 176.853 -2.748 RESID 55 (D): CA 54.159 54.159 55.205 -1.046 RESID 55 (D): CB 41.040 41.040 39.389 1.651 RESID 55 (D): H 8.297 8.297 8.691 -0.394 RESID 56 (G): N 109.368 109.368 103.905 5.463 RESID 56 (G): C 171.941 171.941 174.921 -2.980 RESID 56 (G): CA 45.511 45.511 45.692 -0.181 RESID 56 (G): H 8.497 8.497 8.396 0.101 RESID 57 (T): N 113.628 113.628 112.054 1.574 RESID 57 (T): HA 4.275 4.275 3.835 0.440 RESID 57 (T): C 171.744 171.744 174.816 -3.072 RESID 57 (T): CA 62.240 62.240 62.961 -0.721 RESID 57 (T): CB 69.941 69.941 67.017 2.924 RESID 57 (T): H 8.156 8.156 7.767 0.389 RESID 58 (R): N 124.521 124.521 122.622 1.899 RESID 58 (R): HA 4.620 4.620 4.604 0.016 RESID 58 (R): C 171.187 171.187 174.941 -3.754 RESID 58 (R): CA 53.969 53.969 54.337 -0.368 RESID 58 (R): CB 30.146 30.146 30.461 -0.315 RESID 58 (R): H 8.322 8.322 7.874 0.448 RESID 59 (P): HA 4.382 4.382 4.463 -0.081 RESID 59 (P): CA 62.903 62.903 62.686 0.217 RESID 59 (P): CB 32.193 32.193 32.116 0.077 RESID 60 (K): N 122.142 122.142 117.503 4.639 RESID 60 (K): HA 4.203 4.203 4.480 -0.277 RESID 60 (K): CA 56.328 56.328 55.227 1.101 RESID 60 (K): CB 32.805 32.805 34.111 -1.306 RESID 60 (K): H 8.513 8.513 8.101 0.412 RESID 61 (M): N 122.695 122.695 121.170 1.525 RESID 61 (M): HA 4.598 4.598 4.579 0.019 RESID 61 (M): C 173.077 173.077 175.705 -2.628 RESID 61 (M): CA 55.296 55.296 54.611 0.685 RESID 61 (M): CB 34.491 34.491 32.200 2.291 RESID 61 (M): H 8.446 8.446 8.404 0.042 RESID 62 (T): N 115.170 115.170 116.983 -1.813 RESID 62 (T): HA 4.620 4.620 4.570 0.050 RESID 62 (T): C 170.881 170.881 174.558 -3.677 RESID 62 (T): CA 59.858 59.858 59.462 0.396 RESID 62 (T): CB 68.752 68.752 70.156 -1.404 RESID 62 (T): H 8.437 8.437 7.990 0.447 RESID 63 (P): HA 4.274 4.274 4.061 0.213 RESID 63 (P): CA 65.374 65.374 65.693 -0.319 RESID 63 (P): CB 31.763 31.763 31.722 0.041 RESID 64 (E): N 118.596 118.596 117.560 1.036 RESID 64 (E): HA 4.063 4.063 3.966 0.097 RESID 64 (E): CA 59.613 59.613 59.552 0.061 RESID 64 (E): CB 29.017 29.017 29.176 -0.159 RESID 64 (E): H 8.813 8.813 8.162 0.651 RESID 65 (Q): N 121.250 121.250 118.517 2.733 RESID 65 (Q): HA 4.046 4.046 3.970 0.076 RESID 65 (Q): CA 58.116 58.116 59.190 -1.074 RESID 65 (Q): CB 28.711 28.711 28.717 -0.006 RESID 65 (Q): H 7.964 7.964 7.433 0.531 RESID 66 (M): N 120.082 120.082 117.083 2.999 RESID 66 (M): HA 4.156 4.156 4.050 0.106 RESID 66 (M): CA 58.241 58.241 58.712 -0.471 RESID 66 (M): CB 32.558 32.558 31.949 0.609 RESID 66 (M): H 8.429 8.429 7.747 0.682 RESID 67 (A): N 122.222 122.222 123.565 -1.343 RESID 67 (A): HA 4.157 4.157 3.913 0.244 RESID 67 (A): CA 54.271 54.271 55.377 -1.106 RESID 67 (A): CB 18.279 18.279 18.227 0.052 RESID 67 (A): H 8.106 8.106 8.315 -0.209 RESID 68 (K): N 120.031 120.031 119.092 0.939 RESID 68 (K): HA 4.127 4.127 3.936 0.191 RESID 68 (K): CA 58.373 58.373 59.706 -1.333 RESID 68 (K): CB 32.604 32.604 32.453 0.152 RESID 68 (K): H 7.815 7.815 8.346 -0.531 RESID 69 (E): N 119.896 119.896 119.185 0.711 RESID 69 (E): HA 4.123 4.123 4.033 0.090 RESID 69 (E): CA 58.549 58.549 59.409 -0.860 RESID 69 (E): CB 29.410 29.410 29.307 0.103 RESID 69 (E): H 8.149 8.149 8.552 -0.403 RESID 70 (M): N 119.261 119.261 119.093 0.168 RESID 70 (M): HA 4.434 4.434 4.224 0.210 RESID 70 (M): C 174.607 174.607 178.856 -4.249 RESID 70 (M): CA 56.884 56.884 58.099 -1.216 RESID 70 (M): CB 32.159 32.159 31.768 0.391 RESID 70 (M): H 8.215 8.215 8.407 -0.192 RESID 71 (S): N 115.618 115.618 114.648 0.970 RESID 71 (S): HA 4.265 4.265 4.084 0.181 RESID 71 (S): CA 60.463 60.463 61.510 -1.047 RESID 71 (S): CB 63.135 63.135 62.331 0.804 RESID 71 (S): H 8.161 8.161 8.282 -0.121 RESID 72 (E): N 122.328 122.328 119.235 3.093 RESID 72 (E): HA 4.113 4.113 4.160 -0.047 RESID 72 (E): CA 58.116 58.116 58.146 -0.030 RESID 72 (E): CB 29.427 29.427 30.135 -0.708 RESID 72 (E): H 8.247 8.247 7.710 0.537 RESID 73 (F): N 120.564 120.564 119.316 1.248 RESID 73 (F): HA 4.400 4.400 4.259 0.141 RESID 73 (F): CA 59.497 59.497 61.209 -1.712 RESID 73 (F): CB 39.182 39.182 39.923 -0.741 RESID 73 (F): H 8.126 8.126 8.135 -0.009 RESID 74 (L): N 120.761 120.761 117.025 3.736 RESID 74 (L): HA 4.152 4.152 4.180 -0.028 RESID 74 (L): CA 55.890 55.890 55.958 -0.068 RESID 74 (L): CB 42.106 42.106 40.921 1.185 RESID 74 (L): H 8.127 8.127 8.449 -0.322 RESID 75 (S): N 115.178 115.178 116.052 -0.874 RESID 75 (S): HA 4.357 4.357 4.223 0.134 RESID 75 (S): CA 58.921 58.921 59.374 -0.453 RESID 75 (S): CB 63.534 63.534 63.908 -0.374 RESID 75 (S): H 8.003 8.003 7.584 0.419 RESID 76 (R): N 122.367 122.367 120.592 1.775 RESID 76 (R): HA 4.314 4.314 4.483 -0.169 RESID 76 (R): CA 56.406 56.406 56.052 0.354 RESID 76 (R): CB 30.832 30.832 31.099 -0.267 RESID 76 (R): H 7.985 7.985 8.586 -0.601 RESID 77 (G): N 109.723 109.723 113.198 -3.475 RESID 77 (G): CA 44.400 44.400 45.026 -0.626 RESID 77 (G): H 8.151 8.151 8.405 -0.254 RESID 78 (P): HA 4.365 4.365 4.546 -0.181 RESID 78 (P): C 173.976 173.976 177.844 -3.868 RESID 78 (P): CA 63.226 63.226 62.761 0.466 RESID 78 (P): CB 32.028 32.028 31.706 0.322 N HA C CA CB H RESID 8 (Q): 3.308 0.018 -3.230 -0.793 0.660 -0.261 RESID 9 (A): 0.609 0.097 -1.796 -0.314 0.127 0.400 RESID 10 (V): 1.118 0.189 -2.735 -0.097 0.215 0.001 RESID 11 (L): 1.185 0.292 -1.462 -0.761 0.042 -0.869 RESID 12 (E): 1.706 0.262 -3.582 -1.101 -0.098 0.344 RESID 13 (Q): 1.615 -0.132 -3.691 -0.263 -0.062 -0.363 RESID 14 (E): -0.048 0.082 -2.765 -0.155 -0.021 0.340 RESID 15 (R): 0.859 0.020 -3.057 -0.264 -0.271 -0.417 RESID 16 (R): 1.666 0.071 -1.880 -0.272 -0.010 -0.074 RESID 17 (D): 1.622 0.148 -2.397 -0.214 -0.853 0.437 RESID 18 (R): 3.059 0.129 -3.190 -0.236 -0.175 -0.015 RESID 19 (E): 0.129 -0.005 -6.271 -0.225 -0.119 0.110 RESID 20 (L): 0.774 0.201 -4.048 -0.352 0.686 -0.507 RESID 21 (A): -0.673 0.169 -2.352 -0.391 -0.084 -0.113 RESID 22 (L): 1.187 0.104 -3.017 -0.965 -0.050 -0.246 RESID 23 (R): 0.774 0.078 -2.856 -1.174 -0.035 -0.199 RESID 24 (I): 2.011 0.109 -2.821 -1.368 0.587 -0.431 RESID 25 (A): 1.485 0.125 -2.495 -1.270 0.155 -0.142 RESID 26 (Q): 0.894 0.214 -3.627 -1.449 0.481 -0.202 RESID 27 (S): -0.780 0.210 -3.544 -2.005 0.328 -0.022 RESID 28 (E): 0.375 0.099 -3.467 -0.947 1.029 0.232 RESID 29 (A): 0.788 -0.015 -2.483 -0.630 -0.357 0.062 RESID 30 (E): 2.471 -0.109 -3.010 0.588 -0.496 0.324 RESID 31 (L): 3.494 0.308 -1.243 -0.571 1.869 -0.478 RESID 32 (I): 3.087 0.216 ----- -1.614 0.473 0.121 RESID 33 (S): 4.280 0.077 ----- 0.547 2.374 0.315 RESID 34 (D): -1.230 0.049 -2.090 -0.729 -0.688 0.092 RESID 35 (E): 1.506 0.190 -3.200 -0.856 0.908 -0.106 RESID 36 (A): 0.393 0.212 -2.948 -1.156 0.748 0.144 RESID 37 (Q): 0.741 0.195 -3.746 -1.103 0.666 0.539 RESID 38 (A): 1.562 0.206 ----- -1.107 0.208 -0.053 RESID 39 (D): -0.971 0.084 ----- -1.737 0.576 0.076 RESID 40 (L): 2.210 0.064 ----- -0.855 0.491 -0.651 RESID 41 (A): -0.660 -0.073 ----- -1.113 -0.373 -0.098 RESID 42 (L): 2.974 -0.221 ----- -0.948 0.280 -0.124 RESID 43 (R): 0.247 -0.028 ----- -1.236 -0.552 -0.493 RESID 44 (R): 3.041 0.075 -3.257 -0.327 0.873 0.508 RESID 45 (S): 2.135 -0.116 -3.990 1.992 -0.338 0.675 RESID 46 (L): -5.303 -0.037 ----- -1.159 -0.592 -0.634 RESID 47 (D): 4.337 -0.003 -3.226 -0.135 1.725 -0.576 RESID 48 (S): 0.666 -0.061 -4.278 -1.169 -0.160 0.260 RESID 49 (Y): 0.653 0.291 ----- -0.894 0.207 0.392 RESID 50 (P): ----- 0.164 -2.224 -0.502 0.097 ----- RESID 51 (V): -1.368 -0.084 -2.543 -0.444 0.031 0.181 RESID 52 (S): -2.472 -0.271 -2.155 0.767 -1.205 0.379 RESID 53 (K): 0.155 -0.092 -2.545 0.015 -0.139 -0.040 RESID 54 (N): -0.537 -0.003 -1.819 -0.508 -0.032 -0.008 RESID 55 (D): 1.784 0.227 -2.748 -1.046 1.651 -0.394 RESID 56 (G): 5.463 ----- -2.980 -0.181 ----- 0.101 RESID 57 (T): 1.574 0.440 -3.072 -0.721 2.924 0.389 RESID 58 (R): 1.899 0.016 -3.754 -0.368 -0.315 0.448 RESID 59 (P): ----- -0.081 ----- 0.217 0.077 ----- RESID 60 (K): 4.639 -0.277 ----- 1.101 -1.306 0.412 RESID 61 (M): 1.525 0.019 -2.628 0.685 2.291 0.042 RESID 62 (T): -1.813 0.050 -3.677 0.396 -1.404 0.447 RESID 63 (P): ----- 0.213 ----- -0.319 0.041 ----- RESID 64 (E): 1.036 0.097 ----- 0.061 -0.159 0.651 RESID 65 (Q): 2.733 0.076 ----- -1.074 -0.006 0.531 RESID 66 (M): 2.999 0.106 ----- -0.471 0.609 0.682 RESID 67 (A): -1.343 0.244 ----- -1.106 0.052 -0.209 RESID 68 (K): 0.939 0.191 ----- -1.333 0.152 -0.531 RESID 69 (E): 0.711 0.090 ----- -0.860 0.103 -0.403 RESID 70 (M): 0.168 0.210 -4.249 -1.216 0.391 -0.192 RESID 71 (S): 0.970 0.181 ----- -1.047 0.804 -0.121 RESID 72 (E): 3.093 -0.047 ----- -0.030 -0.708 0.537 RESID 73 (F): 1.248 0.141 ----- -1.712 -0.741 -0.009 RESID 74 (L): 3.736 -0.028 ----- -0.068 1.185 -0.322 RESID 75 (S): -0.874 0.134 ----- -0.453 -0.374 0.419 RESID 76 (R): 1.775 -0.169 ----- 0.354 -0.267 -0.601 RESID 77 (G): -3.475 ----- ----- -0.626 ----- -0.254 RESID 78 (P): ----- -0.181 -3.868 0.466 0.322 ----- DATA CS_STAT_INFO N RMS: 2.148 ppm Count: 68 Average Difference: -1.080 +/- 1.871 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 74 Average Difference: -0.091 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 3.134 ppm Count: 46 Average Difference: 3.012 +/- 0.873 ppm DATA CS_STAT_INFO CA RMS: 0.911 ppm Count: 72 Average Difference: 0.564 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 0.820 ppm Count: 70 Average Difference: -0.214 +/- 0.798 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 68 Average Difference: -0.003 +/- 0.374 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.209 -0.926 RESID 7 (Q): HA 4.135 4.135 3.965 0.170 RESID 7 (Q): C 174.902 174.902 177.896 -2.994 RESID 7 (Q): CA 57.318 57.318 58.952 -1.634 RESID 7 (Q): CB 28.700 28.700 27.814 0.886 RESID 7 (Q): H 8.340 8.340 8.743 -0.403 RESID 8 (Q): N 120.710 120.710 117.172 3.538 RESID 8 (Q): HA 4.047 4.047 4.027 0.020 RESID 8 (Q): C 174.564 174.564 178.169 -3.605 RESID 8 (Q): CA 58.101 58.101 58.795 -0.694 RESID 8 (Q): CB 28.494 28.494 27.815 0.679 RESID 8 (Q): H 8.434 8.434 8.765 -0.331 RESID 9 (A): N 122.740 122.740 122.367 0.373 RESID 9 (A): HA 4.193 4.193 4.119 0.074 RESID 9 (A): C 177.504 177.504 179.655 -2.151 RESID 9 (A): CA 54.582 54.582 54.864 -0.282 RESID 9 (A): CB 18.131 18.131 18.099 0.032 RESID 9 (A): H 8.144 8.144 7.838 0.306 RESID 10 (V): N 120.344 120.344 118.954 1.390 RESID 10 (V): HA 3.795 3.795 3.724 0.071 RESID 10 (V): C 175.143 175.143 177.886 -2.743 RESID 10 (V): CA 65.426 65.426 65.070 0.356 RESID 10 (V): CB 32.068 32.068 31.698 0.370 RESID 10 (V): H 7.854 7.854 7.827 0.027 RESID 11 (L): N 121.896 121.896 120.922 0.974 RESID 11 (L): HA 4.135 4.135 4.027 0.108 RESID 11 (L): C 177.143 177.143 178.851 -1.708 RESID 11 (L): CA 57.690 57.690 58.125 -0.435 RESID 11 (L): CB 41.643 41.643 41.726 -0.083 RESID 11 (L): H 7.936 7.936 8.688 -0.752 RESID 12 (E): N 120.197 120.197 118.227 1.970 RESID 12 (E): HA 4.140 4.140 3.839 0.301 RESID 12 (E): C 175.602 175.602 179.117 -3.515 RESID 12 (E): CA 58.506 58.506 59.401 -0.895 RESID 12 (E): CB 29.257 29.257 28.952 0.305 RESID 12 (E): H 8.310 8.310 8.184 0.126 RESID 13 (Q): N 120.843 120.843 120.358 0.485 RESID 13 (Q): HA 3.918 3.918 4.071 -0.153 RESID 13 (Q): C 174.656 174.656 178.311 -3.655 RESID 13 (Q): CA 58.421 58.421 58.533 -0.112 RESID 13 (Q): CB 28.104 28.104 28.303 -0.199 RESID 13 (Q): H 8.073 8.073 8.476 -0.403 RESID 14 (E): N 119.589 119.589 120.251 -0.662 RESID 14 (E): HA 4.098 4.098 3.955 0.143 RESID 14 (E): C 176.412 176.412 179.237 -2.825 RESID 14 (E): CA 59.276 59.276 59.594 -0.318 RESID 14 (E): CB 29.319 29.319 29.465 -0.146 RESID 14 (E): H 8.340 8.340 7.941 0.399 RESID 15 (R): N 120.353 120.353 118.837 1.516 RESID 15 (R): HA 3.980 3.980 3.957 0.023 RESID 15 (R): C 175.896 175.896 178.858 -2.962 RESID 15 (R): CA 59.503 59.503 60.121 -0.619 RESID 15 (R): CB 29.834 29.834 30.240 -0.406 RESID 15 (R): H 7.995 7.995 8.415 -0.420 RESID 16 (R): N 120.490 120.490 118.938 1.552 RESID 16 (R): HA 4.034 4.034 3.967 0.067 RESID 16 (R): C 176.476 176.476 178.362 -1.886 RESID 16 (R): CA 59.368 59.368 59.606 -0.238 RESID 16 (R): CB 29.832 29.832 29.878 -0.046 RESID 16 (R): H 8.169 8.169 8.210 -0.041 RESID 17 (D): N 120.965 120.965 119.367 1.598 RESID 17 (D): HA 4.439 4.439 4.290 0.149 RESID 17 (D): C 176.291 176.291 178.647 -2.356 RESID 17 (D): CA 57.252 57.252 57.515 -0.263 RESID 17 (D): CB 39.909 39.909 40.776 -0.867 RESID 17 (D): H 8.684 8.684 8.360 0.324 RESID 18 (R): N 122.128 122.128 119.143 2.985 RESID 18 (R): HA 4.131 4.131 3.975 0.156 RESID 18 (R): C 175.897 175.897 179.166 -3.269 RESID 18 (R): CA 59.153 59.153 59.383 -0.230 RESID 18 (R): CB 30.127 30.127 30.244 -0.117 RESID 18 (R): H 8.183 8.183 8.132 0.051 RESID 19 (E): N 120.044 120.044 119.737 0.307 RESID 19 (E): HA 4.017 4.017 4.029 -0.012 RESID 19 (E): C 172.902 172.902 179.163 -6.261 RESID 19 (E): CA 59.189 59.189 59.312 -0.123 RESID 19 (E): CB 29.304 29.304 29.390 -0.086 RESID 19 (E): H 8.207 8.207 7.972 0.235 RESID 20 (L): N 121.172 121.172 120.432 0.740 RESID 20 (L): HA 4.132 4.132 3.942 0.190 RESID 20 (L): C 174.935 174.935 179.015 -4.080 RESID 20 (L): CA 57.876 57.876 58.161 -0.285 RESID 20 (L): CB 41.670 41.670 40.919 0.751 RESID 20 (L): H 8.102 8.102 8.570 -0.468 RESID 21 (A): N 120.754 120.754 121.339 -0.585 RESID 21 (A): HA 4.087 4.087 3.941 0.146 RESID 21 (A): C 177.689 177.689 180.044 -2.355 RESID 21 (A): CA 54.670 54.670 55.048 -0.378 RESID 21 (A): CB 17.987 17.987 17.994 -0.007 RESID 21 (A): H 7.864 7.864 8.157 -0.293 RESID 22 (L): N 119.357 119.357 118.827 0.530 RESID 22 (L): HA 4.177 4.177 4.018 0.159 RESID 22 (L): C 175.842 175.842 178.895 -3.053 RESID 22 (L): CA 57.057 57.057 57.766 -0.709 RESID 22 (L): CB 41.963 41.963 42.017 -0.054 RESID 22 (L): H 7.901 7.901 8.025 -0.124 RESID 23 (R): N 120.416 120.416 119.755 0.661 RESID 23 (R): HA 4.151 4.151 4.007 0.144 RESID 23 (R): C 176.236 176.236 179.123 -2.887 RESID 23 (R): CA 58.534 58.534 60.024 -1.490 RESID 23 (R): CB 30.157 30.157 30.330 -0.173 RESID 23 (R): H 7.890 7.890 8.114 -0.224 RESID 24 (I): N 121.088 121.088 119.818 1.270 RESID 24 (I): HA 3.877 3.877 3.751 0.126 RESID 24 (I): C 174.946 174.946 177.672 -2.726 RESID 24 (I): CA 63.614 63.614 64.842 -1.228 RESID 24 (I): CB 38.215 38.215 37.563 0.652 RESID 24 (I): H 8.254 8.254 8.656 -0.402 RESID 25 (A): N 124.216 124.216 122.832 1.384 RESID 25 (A): HA 4.222 4.222 3.984 0.238 RESID 25 (A): C 176.883 176.883 180.003 -3.120 RESID 25 (A): CA 54.073 54.073 55.529 -1.456 RESID 25 (A): CB 18.477 18.477 18.067 0.410 RESID 25 (A): H 8.053 8.053 8.320 -0.267 RESID 26 (Q): N 118.617 118.617 117.148 1.469 RESID 26 (Q): HA 4.203 4.203 4.029 0.174 RESID 26 (Q): C 174.564 174.564 178.853 -4.289 RESID 26 (Q): CA 57.219 57.219 58.376 -1.157 RESID 26 (Q): CB 28.869 28.869 28.303 0.566 RESID 26 (Q): H 8.269 8.269 8.271 -0.002 RESID 27 (S): N 116.340 116.340 116.872 -0.532 RESID 27 (S): HA 4.350 4.350 4.119 0.231 RESID 27 (S): C 172.902 172.902 176.262 -3.360 RESID 27 (S): CA 59.941 59.941 61.969 -2.029 RESID 27 (S): CB 63.458 63.458 63.219 0.238 RESID 27 (S): H 8.195 8.195 8.223 -0.028 RESID 28 (E): N 122.168 122.168 121.479 0.689 RESID 28 (E): HA 4.167 4.167 4.040 0.127 RESID 28 (E): C 174.568 174.568 178.199 -3.631 RESID 28 (E): CA 57.876 57.876 58.968 -1.092 RESID 28 (E): CB 29.960 29.960 28.900 1.060 RESID 28 (E): H 8.316 8.316 8.601 -0.285 RESID 29 (A): N 122.950 122.950 121.932 1.018 RESID 29 (A): HA 4.203 4.203 4.182 0.021 RESID 29 (A): C 176.938 176.938 179.464 -2.526 RESID 29 (A): CA 53.357 53.357 54.072 -0.715 RESID 29 (A): CB 18.853 18.853 19.083 -0.230 RESID 29 (A): H 8.029 8.029 7.819 0.210 RESID 30 (E): N 119.092 119.092 116.608 2.484 RESID 30 (E): HA 4.154 4.154 4.259 -0.105 RESID 30 (E): C 174.531 174.531 177.524 -2.993 RESID 30 (E): CA 57.089 57.089 56.620 0.469 RESID 30 (E): CB 29.941 29.941 30.478 -0.537 RESID 30 (E): H 8.104 8.104 7.697 0.407 RESID 31 (L): N 122.322 122.322 118.412 3.910 RESID 31 (L): HA 4.288 4.288 3.960 0.328 RESID 31 (L): C 176.006 176.006 176.861 -0.855 RESID 31 (L): CA 55.698 55.698 56.044 -0.346 RESID 31 (L): CB 42.118 42.118 40.451 1.667 RESID 31 (L): H 8.016 8.016 8.462 -0.446 RESID 32 (I): N 121.365 121.365 116.909 4.456 RESID 32 (I): HA 4.152 4.152 4.055 0.097 RESID 32 (I): CA 61.344 61.344 62.651 -1.307 RESID 32 (I): CB 38.529 38.529 38.457 0.072 RESID 32 (I): H 8.050 8.050 7.535 0.515 RESID 33 (S): N 120.203 120.203 116.772 3.431 RESID 33 (S): HA 4.409 4.409 4.353 0.056 RESID 33 (S): CA 58.468 58.468 58.647 -0.179 RESID 33 (S): CB 64.021 64.021 61.639 2.382 RESID 33 (S): H 8.391 8.391 8.448 -0.057 RESID 34 (D): N 123.136 123.136 123.129 0.007 RESID 34 (D): HA 4.494 4.494 4.387 0.107 RESID 34 (D): C 175.121 175.121 177.409 -2.288 RESID 34 (D): CA 55.680 55.680 57.239 -1.559 RESID 34 (D): CB 40.678 40.678 41.046 -0.368 RESID 34 (D): H 8.629 8.629 8.366 0.263 RESID 35 (E): N 121.638 121.638 119.154 2.484 RESID 35 (E): HA 4.108 4.108 4.029 0.079 RESID 35 (E): C 174.886 174.886 178.291 -3.405 RESID 35 (E): CA 58.585 58.585 59.113 -0.528 RESID 35 (E): CB 29.533 29.533 28.828 0.705 RESID 35 (E): H 8.579 8.579 8.573 0.006 RESID 36 (A): N 123.946 123.946 122.724 1.222 RESID 36 (A): HA 4.229 4.229 4.010 0.219 RESID 36 (A): C 177.012 177.012 180.020 -3.008 RESID 36 (A): CA 53.808 53.808 54.922 -1.114 RESID 36 (A): CB 18.545 18.545 18.036 0.509 RESID 36 (A): H 8.235 8.235 7.592 0.643 RESID 37 (Q): N 118.885 118.885 118.311 0.574 RESID 37 (Q): HA 4.126 4.126 3.926 0.200 RESID 37 (Q): C 174.897 174.897 178.619 -3.722 RESID 37 (Q): CA 57.401 57.401 58.531 -1.130 RESID 37 (Q): CB 28.781 28.781 28.149 0.632 RESID 37 (Q): H 8.295 8.295 7.699 0.596 RESID 38 (A): N 124.163 124.163 122.227 1.936 RESID 38 (A): HA 4.174 4.174 3.957 0.217 RESID 38 (A): CA 54.096 54.096 55.159 -1.063 RESID 38 (A): CB 18.456 18.456 18.049 0.407 RESID 38 (A): H 8.217 8.217 8.246 -0.029 RESID 39 (D): N 119.226 119.226 119.896 -0.670 RESID 39 (D): HA 4.476 4.476 4.382 0.094 RESID 39 (D): CA 55.844 55.844 57.066 -1.222 RESID 39 (D): CB 40.979 40.979 40.731 0.248 RESID 39 (D): H 8.145 8.145 7.887 0.258 RESID 40 (L): N 121.976 121.976 120.231 1.745 RESID 40 (L): HA 4.065 4.065 3.866 0.199 RESID 40 (L): CA 57.130 57.130 57.726 -0.596 RESID 40 (L): CB 41.962 41.962 41.478 0.484 RESID 40 (L): H 8.018 8.018 8.302 -0.284 RESID 41 (A): N 121.547 121.547 121.968 -0.421 RESID 41 (A): HA 4.100 4.100 3.990 0.110 RESID 41 (A): CA 54.059 54.059 55.157 -1.098 RESID 41 (A): CB 18.196 18.196 18.227 -0.031 RESID 41 (A): H 8.076 8.076 8.092 -0.016 RESID 42 (L): N 119.599 119.599 118.071 1.528 RESID 42 (L): HA 4.197 4.197 3.943 0.254 RESID 42 (L): CA 56.402 56.402 57.571 -1.169 RESID 42 (L): CB 42.026 42.026 41.748 0.278 RESID 42 (L): H 7.832 7.832 7.936 -0.104 RESID 43 (R): N 120.126 120.126 117.504 2.622 RESID 43 (R): HA 4.121 4.121 3.973 0.148 RESID 43 (R): CA 57.678 57.678 58.636 -0.958 RESID 43 (R): CB 30.194 30.194 30.617 -0.423 RESID 43 (R): H 8.047 8.047 8.206 -0.159 RESID 44 (R): N 120.206 120.206 117.806 2.400 RESID 44 (R): HA 4.239 4.239 4.164 0.075 RESID 44 (R): C 173.165 173.165 176.816 -3.651 RESID 44 (R): CA 57.111 57.111 57.362 -0.251 RESID 44 (R): CB 30.592 30.592 30.227 0.365 RESID 44 (R): H 8.206 8.206 8.228 -0.022 RESID 45 (S): N 116.312 116.312 114.880 1.432 RESID 45 (S): HA 4.369 4.369 4.395 -0.026 RESID 45 (S): C 170.903 170.903 176.457 -5.554 RESID 45 (S): CA 59.151 59.151 58.438 0.713 RESID 45 (S): CB 63.539 63.539 64.655 -1.116 RESID 45 (S): H 8.171 8.171 7.779 0.392 RESID 46 (L): N 123.524 123.524 124.551 -1.027 RESID 46 (L): HA 4.290 4.290 4.247 0.043 RESID 46 (L): CA 55.719 55.719 56.270 -0.551 RESID 46 (L): CB 42.071 42.071 40.560 1.511 RESID 46 (L): H 8.168 8.168 8.833 -0.665 RESID 47 (D): N 119.853 119.853 118.555 1.298 RESID 47 (D): HA 4.537 4.537 4.578 -0.041 RESID 47 (D): C 173.143 173.143 176.854 -3.711 RESID 47 (D): CA 54.739 54.739 55.799 -1.060 RESID 47 (D): CB 40.937 40.937 41.850 -0.913 RESID 47 (D): H 8.154 8.154 8.017 0.137 RESID 48 (S): N 114.867 114.867 117.085 -2.218 RESID 48 (S): HA 4.340 4.340 4.434 -0.094 RESID 48 (S): C 170.816 170.816 174.349 -3.533 RESID 48 (S): CA 58.345 58.345 57.360 0.985 RESID 48 (S): CB 63.835 63.835 61.938 1.897 RESID 48 (S): H 7.960 7.960 7.466 0.494 RESID 49 (Y): N 123.355 123.355 122.140 1.215 RESID 49 (Y): HA 4.735 4.735 4.602 0.133 RESID 49 (Y): CA 56.141 56.141 55.489 0.652 RESID 49 (Y): CB 38.144 38.144 37.398 0.746 RESID 49 (Y): H 8.102 8.102 7.813 0.289 RESID 50 (P): HA 4.427 4.427 4.186 0.241 RESID 50 (P): C 173.908 173.908 175.676 -1.768 RESID 50 (P): CA 63.045 63.045 63.789 -0.744 RESID 50 (P): CB 31.892 31.892 31.874 0.018 RESID 51 (V): N 120.746 120.746 121.933 -1.187 RESID 51 (V): HA 4.088 4.088 4.169 -0.081 RESID 51 (V): C 173.504 173.504 175.837 -2.333 RESID 51 (V): CA 62.302 62.302 60.745 1.557 RESID 51 (V): CB 32.866 32.866 33.971 -1.105 RESID 51 (V): H 8.270 8.270 7.893 0.377 RESID 52 (S): N 119.837 119.837 119.527 0.310 RESID 52 (S): HA 4.429 4.429 4.522 -0.093 RESID 52 (S): C 171.799 171.799 173.963 -2.164 RESID 52 (S): CA 58.088 58.088 57.938 0.150 RESID 52 (S): CB 63.948 63.948 63.006 0.942 RESID 52 (S): H 8.493 8.493 8.388 0.105 RESID 53 (K): N 123.948 123.948 126.185 -2.237 RESID 53 (K): HA 4.271 4.271 4.551 -0.280 RESID 53 (K): C 173.547 173.547 176.016 -2.469 RESID 53 (K): CA 56.500 56.500 55.040 1.460 RESID 53 (K): CB 32.967 32.967 33.730 -0.763 RESID 53 (K): H 8.531 8.531 8.050 0.481 RESID 54 (N): N 119.853 119.853 124.617 -4.764 RESID 54 (N): HA 4.699 4.699 4.617 0.082 RESID 54 (N): C 172.115 172.115 174.962 -2.847 RESID 54 (N): CA 53.212 53.212 53.456 -0.244 RESID 54 (N): CB 38.801 38.801 38.679 0.122 RESID 54 (N): H 8.532 8.532 8.712 -0.180 RESID 55 (D): N 121.271 121.271 123.117 -1.846 RESID 55 (D): HA 4.574 4.574 4.364 0.210 RESID 55 (D): C 174.105 174.105 175.739 -1.634 RESID 55 (D): CA 54.159 54.159 55.137 -0.978 RESID 55 (D): CB 41.040 41.040 39.133 1.907 RESID 55 (D): H 8.297 8.297 8.496 -0.199 RESID 56 (G): N 109.368 109.368 103.208 6.160 RESID 56 (G): C 171.941 171.941 173.815 -1.874 RESID 56 (G): CA 45.511 45.511 44.762 0.749 RESID 56 (G): H 8.497 8.497 7.939 0.558 RESID 57 (T): N 113.628 113.628 111.991 1.637 RESID 57 (T): HA 4.275 4.275 3.851 0.424 RESID 57 (T): C 171.744 171.744 174.380 -2.636 RESID 57 (T): CA 62.240 62.240 63.176 -0.936 RESID 57 (T): CB 69.941 69.941 67.268 2.673 RESID 57 (T): H 8.156 8.156 8.154 0.002 RESID 58 (R): N 124.521 124.521 121.094 3.427 RESID 58 (R): HA 4.620 4.620 4.646 -0.026 RESID 58 (R): C 171.187 171.187 175.149 -3.962 RESID 58 (R): CA 53.969 53.969 53.980 -0.011 RESID 58 (R): CB 30.146 30.146 30.859 -0.713 RESID 58 (R): H 8.322 8.322 7.660 0.662 RESID 59 (P): HA 4.382 4.382 4.525 -0.143 RESID 59 (P): CA 62.903 62.903 62.688 0.215 RESID 59 (P): CB 32.193 32.193 32.402 -0.209 RESID 60 (K): N 122.142 122.142 120.294 1.848 RESID 60 (K): HA 4.203 4.203 4.500 -0.297 RESID 60 (K): CA 56.328 56.328 55.965 0.363 RESID 60 (K): CB 32.805 32.805 33.929 -1.124 RESID 60 (K): H 8.513 8.513 8.273 0.240 RESID 61 (M): N 122.695 122.695 123.501 -0.806 RESID 61 (M): HA 4.598 4.598 4.813 -0.215 RESID 61 (M): C 173.077 173.077 175.760 -2.683 RESID 61 (M): CA 55.296 55.296 54.496 0.800 RESID 61 (M): CB 34.491 34.491 33.695 0.796 RESID 61 (M): H 8.446 8.446 8.228 0.218 RESID 62 (T): N 115.170 115.170 112.305 2.865 RESID 62 (T): HA 4.620 4.620 4.693 -0.073 RESID 62 (T): C 170.881 170.881 174.403 -3.522 RESID 62 (T): CA 59.858 59.858 58.825 1.033 RESID 62 (T): CB 68.752 68.752 69.048 -0.296 RESID 62 (T): H 8.437 8.437 8.381 0.056 RESID 63 (P): HA 4.274 4.274 4.053 0.221 RESID 63 (P): CA 65.374 65.374 65.933 -0.559 RESID 63 (P): CB 31.763 31.763 31.826 -0.063 RESID 64 (E): N 118.596 118.596 116.734 1.862 RESID 64 (E): HA 4.063 4.063 4.025 0.038 RESID 64 (E): CA 59.613 59.613 59.852 -0.239 RESID 64 (E): CB 29.017 29.017 29.294 -0.277 RESID 64 (E): H 8.813 8.813 8.814 -0.001 RESID 65 (Q): N 121.250 121.250 118.571 2.679 RESID 65 (Q): HA 4.046 4.046 3.989 0.057 RESID 65 (Q): CA 58.116 58.116 59.172 -1.056 RESID 65 (Q): CB 28.711 28.711 28.650 0.061 RESID 65 (Q): H 7.964 7.964 8.117 -0.153 RESID 66 (M): N 120.082 120.082 117.391 2.691 RESID 66 (M): HA 4.156 4.156 4.093 0.063 RESID 66 (M): CA 58.241 58.241 58.271 -0.030 RESID 66 (M): CB 32.558 32.558 31.410 1.148 RESID 66 (M): H 8.429 8.429 7.776 0.653 RESID 67 (A): N 122.222 122.222 123.206 -0.984 RESID 67 (A): HA 4.157 4.157 3.895 0.262 RESID 67 (A): CA 54.271 54.271 55.518 -1.247 RESID 67 (A): CB 18.279 18.279 18.099 0.180 RESID 67 (A): H 8.106 8.106 8.269 -0.163 RESID 68 (K): N 120.031 120.031 119.102 0.929 RESID 68 (K): HA 4.127 4.127 3.903 0.224 RESID 68 (K): CA 58.373 58.373 59.568 -1.194 RESID 68 (K): CB 32.604 32.604 32.473 0.131 RESID 68 (K): H 7.815 7.815 8.099 -0.284 RESID 69 (E): N 119.896 119.896 119.169 0.727 RESID 69 (E): HA 4.123 4.123 3.987 0.136 RESID 69 (E): CA 58.549 58.549 59.383 -0.834 RESID 69 (E): CB 29.410 29.410 29.251 0.159 RESID 69 (E): H 8.149 8.149 8.390 -0.241 RESID 70 (M): N 119.261 119.261 119.021 0.240 RESID 70 (M): HA 4.434 4.434 4.253 0.181 RESID 70 (M): C 174.607 174.607 178.874 -4.267 RESID 70 (M): CA 56.884 56.884 57.974 -1.090 RESID 70 (M): CB 32.159 32.159 31.760 0.399 RESID 70 (M): H 8.215 8.215 8.433 -0.218 RESID 71 (S): N 115.618 115.618 115.090 0.528 RESID 71 (S): HA 4.265 4.265 4.181 0.084 RESID 71 (S): CA 60.463 60.463 62.009 -1.546 RESID 71 (S): CB 63.135 63.135 62.727 0.408 RESID 71 (S): H 8.161 8.161 8.367 -0.206 RESID 72 (E): N 122.328 122.328 120.870 1.458 RESID 72 (E): HA 4.113 4.113 4.225 -0.112 RESID 72 (E): CA 58.116 58.116 58.344 -0.228 RESID 72 (E): CB 29.427 29.427 29.833 -0.406 RESID 72 (E): H 8.247 8.247 8.199 0.048 RESID 73 (F): N 120.564 120.564 119.768 0.796 RESID 73 (F): HA 4.400 4.400 4.251 0.149 RESID 73 (F): CA 59.497 59.497 60.859 -1.362 RESID 73 (F): CB 39.182 39.182 40.108 -0.926 RESID 73 (F): H 8.126 8.126 8.026 0.100 RESID 74 (L): N 120.761 120.761 116.068 4.693 RESID 74 (L): HA 4.152 4.152 4.039 0.113 RESID 74 (L): CA 55.890 55.890 56.768 -0.878 RESID 74 (L): CB 42.106 42.106 41.931 0.175 RESID 74 (L): H 8.127 8.127 8.588 -0.461 RESID 75 (S): N 115.178 115.178 113.455 1.723 RESID 75 (S): HA 4.357 4.357 4.369 -0.012 RESID 75 (S): CA 58.921 58.921 57.785 1.136 RESID 75 (S): CB 63.534 63.534 62.721 0.813 RESID 75 (S): H 8.003 8.003 7.699 0.304 RESID 76 (R): N 122.367 122.367 126.197 -3.830 RESID 76 (R): HA 4.314 4.314 4.223 0.091 RESID 76 (R): CA 56.406 56.406 56.501 -0.095 RESID 76 (R): CB 30.832 30.832 30.691 0.141 RESID 76 (R): H 7.985 7.985 7.900 0.085 RESID 77 (G): N 109.723 109.723 110.087 -0.364 RESID 77 (G): CA 44.400 44.400 44.440 -0.040 RESID 77 (G): H 8.151 8.151 8.374 -0.223 RESID 78 (P): HA 4.365 4.365 4.313 0.052 RESID 78 (P): C 173.976 173.976 177.287 -3.311 RESID 78 (P): CA 63.226 63.226 63.289 -0.063 RESID 78 (P): CB 32.028 32.028 31.790 0.238 N HA C CA CB H RESID 8 (Q): 3.538 0.020 -3.605 -0.694 0.679 -0.331 RESID 9 (A): 0.373 0.074 -2.151 -0.282 0.032 0.306 RESID 10 (V): 1.390 0.071 -2.743 0.356 0.370 0.027 RESID 11 (L): 0.974 0.108 -1.708 -0.435 -0.083 -0.752 RESID 12 (E): 1.970 0.301 -3.515 -0.895 0.305 0.126 RESID 13 (Q): 0.485 -0.153 -3.655 -0.112 -0.199 -0.403 RESID 14 (E): -0.662 0.143 -2.825 -0.318 -0.146 0.399 RESID 15 (R): 1.516 0.023 -2.962 -0.619 -0.406 -0.420 RESID 16 (R): 1.552 0.067 -1.886 -0.238 -0.046 -0.041 RESID 17 (D): 1.598 0.149 -2.356 -0.263 -0.867 0.324 RESID 18 (R): 2.985 0.156 -3.269 -0.230 -0.117 0.051 RESID 19 (E): 0.307 -0.012 -6.261 -0.123 -0.086 0.235 RESID 20 (L): 0.740 0.190 -4.080 -0.285 0.751 -0.468 RESID 21 (A): -0.585 0.146 -2.355 -0.378 -0.007 -0.293 RESID 22 (L): 0.530 0.159 -3.053 -0.709 -0.054 -0.124 RESID 23 (R): 0.661 0.144 -2.887 -1.490 -0.173 -0.224 RESID 24 (I): 1.270 0.126 -2.726 -1.228 0.652 -0.402 RESID 25 (A): 1.384 0.238 -3.120 -1.456 0.410 -0.267 RESID 26 (Q): 1.469 0.174 -4.289 -1.157 0.566 -0.002 RESID 27 (S): -0.532 0.231 -3.360 -2.029 0.238 -0.028 RESID 28 (E): 0.689 0.127 -3.631 -1.092 1.060 -0.285 RESID 29 (A): 1.018 0.021 -2.526 -0.715 -0.230 0.210 RESID 30 (E): 2.484 -0.105 -2.993 0.469 -0.537 0.407 RESID 31 (L): 3.910 0.328 -0.855 -0.346 1.667 -0.446 RESID 32 (I): 4.456 0.097 ----- -1.307 0.072 0.515 RESID 33 (S): 3.431 0.056 ----- -0.179 2.382 -0.057 RESID 34 (D): 0.007 0.107 -2.288 -1.559 -0.368 0.263 RESID 35 (E): 2.484 0.079 -3.405 -0.528 0.705 0.006 RESID 36 (A): 1.222 0.219 -3.008 -1.114 0.509 0.643 RESID 37 (Q): 0.574 0.200 -3.722 -1.130 0.632 0.596 RESID 38 (A): 1.936 0.217 ----- -1.063 0.407 -0.029 RESID 39 (D): -0.670 0.094 ----- -1.222 0.248 0.258 RESID 40 (L): 1.745 0.199 ----- -0.596 0.484 -0.284 RESID 41 (A): -0.421 0.110 ----- -1.098 -0.031 -0.016 RESID 42 (L): 1.528 0.254 ----- -1.169 0.278 -0.104 RESID 43 (R): 2.622 0.148 ----- -0.958 -0.423 -0.159 RESID 44 (R): 2.400 0.075 -3.651 -0.251 0.365 -0.022 RESID 45 (S): 1.432 -0.026 -5.554 0.713 -1.116 0.392 RESID 46 (L): -1.027 0.043 ----- -0.551 1.511 -0.665 RESID 47 (D): 1.298 -0.041 -3.711 -1.060 -0.913 0.137 RESID 48 (S): -2.218 -0.094 -3.533 0.985 1.897 0.494 RESID 49 (Y): 1.215 0.133 ----- 0.652 0.746 0.289 RESID 50 (P): ----- 0.241 -1.768 -0.744 0.018 ----- RESID 51 (V): -1.187 -0.081 -2.333 1.557 -1.105 0.377 RESID 52 (S): 0.310 -0.093 -2.164 0.150 0.942 0.105 RESID 53 (K): -2.237 -0.280 -2.469 1.460 -0.763 0.481 RESID 54 (N): -4.764 0.082 -2.847 -0.244 0.122 -0.180 RESID 55 (D): -1.846 0.210 -1.634 -0.978 1.907 -0.199 RESID 56 (G): 6.160 ----- -1.874 0.749 ----- 0.558 RESID 57 (T): 1.637 0.424 -2.636 -0.936 2.673 0.002 RESID 58 (R): 3.427 -0.026 -3.962 -0.011 -0.713 0.662 RESID 59 (P): ----- -0.143 ----- 0.215 -0.209 ----- RESID 60 (K): 1.848 -0.297 ----- 0.363 -1.124 0.240 RESID 61 (M): -0.806 -0.215 -2.683 0.800 0.796 0.218 RESID 62 (T): 2.865 -0.073 -3.522 1.033 -0.296 0.056 RESID 63 (P): ----- 0.221 ----- -0.559 -0.063 ----- RESID 64 (E): 1.862 0.038 ----- -0.239 -0.277 -0.001 RESID 65 (Q): 2.679 0.057 ----- -1.056 0.061 -0.153 RESID 66 (M): 2.691 0.063 ----- -0.030 1.148 0.653 RESID 67 (A): -0.984 0.262 ----- -1.247 0.180 -0.163 RESID 68 (K): 0.929 0.224 ----- -1.194 0.131 -0.284 RESID 69 (E): 0.727 0.136 ----- -0.834 0.159 -0.241 RESID 70 (M): 0.240 0.181 -4.267 -1.090 0.399 -0.218 RESID 71 (S): 0.528 0.084 ----- -1.546 0.408 -0.206 RESID 72 (E): 1.458 -0.112 ----- -0.228 -0.406 0.048 RESID 73 (F): 0.796 0.149 ----- -1.362 -0.926 0.100 RESID 74 (L): 4.693 0.113 ----- -0.878 0.175 -0.461 RESID 75 (S): 1.723 -0.012 ----- 1.136 0.813 0.304 RESID 76 (R): -3.830 0.091 ----- -0.095 0.141 0.085 RESID 77 (G): -0.364 ----- ----- -0.040 ----- -0.223 RESID 78 (P): ----- 0.052 -3.311 -0.063 0.238 ----- DATA CS_STAT_INFO N RMS: 2.105 ppm Count: 68 Average Difference: -1.010 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 74 Average Difference: -0.096 +/- 0.140 ppm DATA CS_STAT_INFO C RMS: 3.195 ppm Count: 46 Average Difference: 3.047 +/- 0.974 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 72 Average Difference: 0.462 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 0.795 ppm Count: 70 Average Difference: -0.235 +/- 0.765 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 68 Average Difference: -0.015 +/- 0.330 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.725 -1.442 RESID 7 (Q): HA 4.135 4.135 3.967 0.168 RESID 7 (Q): C 174.902 174.902 178.099 -3.197 RESID 7 (Q): CA 57.318 57.318 58.950 -1.632 RESID 7 (Q): CB 28.700 28.700 28.144 0.556 RESID 7 (Q): H 8.340 8.340 8.811 -0.471 RESID 8 (Q): N 120.710 120.710 117.005 3.705 RESID 8 (Q): HA 4.047 4.047 4.025 0.022 RESID 8 (Q): C 174.564 174.564 178.458 -3.894 RESID 8 (Q): CA 58.101 58.101 59.075 -0.974 RESID 8 (Q): CB 28.494 28.494 27.681 0.813 RESID 8 (Q): H 8.434 8.434 8.740 -0.306 RESID 9 (A): N 122.740 122.740 122.796 -0.056 RESID 9 (A): HA 4.193 4.193 4.150 0.043 RESID 9 (A): C 177.504 177.504 179.668 -2.164 RESID 9 (A): CA 54.582 54.582 54.886 -0.304 RESID 9 (A): CB 18.131 18.131 17.916 0.215 RESID 9 (A): H 8.144 8.144 7.216 0.928 RESID 10 (V): N 120.344 120.344 119.552 0.792 RESID 10 (V): HA 3.795 3.795 3.689 0.106 RESID 10 (V): C 175.143 175.143 177.731 -2.588 RESID 10 (V): CA 65.426 65.426 65.336 0.090 RESID 10 (V): CB 32.068 32.068 31.404 0.664 RESID 10 (V): H 7.854 7.854 7.910 -0.056 RESID 11 (L): N 121.896 121.896 120.328 1.568 RESID 11 (L): HA 4.135 4.135 3.792 0.343 RESID 11 (L): C 177.143 177.143 178.783 -1.640 RESID 11 (L): CA 57.690 57.690 58.669 -0.979 RESID 11 (L): CB 41.643 41.643 41.215 0.428 RESID 11 (L): H 7.936 7.936 8.889 -0.953 RESID 12 (E): N 120.197 120.197 118.005 2.192 RESID 12 (E): HA 4.140 4.140 3.891 0.249 RESID 12 (E): C 175.602 175.602 179.257 -3.655 RESID 12 (E): CA 58.506 58.506 59.683 -1.177 RESID 12 (E): CB 29.257 29.257 29.043 0.214 RESID 12 (E): H 8.310 8.310 7.899 0.411 RESID 13 (Q): N 120.843 120.843 119.375 1.468 RESID 13 (Q): HA 3.918 3.918 4.011 -0.093 RESID 13 (Q): C 174.656 174.656 178.516 -3.860 RESID 13 (Q): CA 58.421 58.421 58.796 -0.375 RESID 13 (Q): CB 28.104 28.104 28.319 -0.215 RESID 13 (Q): H 8.073 8.073 8.436 -0.363 RESID 14 (E): N 119.589 119.589 119.594 -0.005 RESID 14 (E): HA 4.098 4.098 4.001 0.097 RESID 14 (E): C 176.412 176.412 179.183 -2.771 RESID 14 (E): CA 59.276 59.276 59.492 -0.216 RESID 14 (E): CB 29.319 29.319 29.278 0.041 RESID 14 (E): H 8.340 8.340 8.393 -0.053 RESID 15 (R): N 120.353 120.353 118.639 1.714 RESID 15 (R): HA 3.980 3.980 3.978 0.002 RESID 15 (R): C 175.896 175.896 178.820 -2.924 RESID 15 (R): CA 59.503 59.503 59.353 0.150 RESID 15 (R): CB 29.834 29.834 29.806 0.028 RESID 15 (R): H 7.995 7.995 8.595 -0.600 RESID 16 (R): N 120.490 120.490 119.517 0.973 RESID 16 (R): HA 4.034 4.034 3.993 0.041 RESID 16 (R): C 176.476 176.476 178.067 -1.591 RESID 16 (R): CA 59.368 59.368 59.709 -0.341 RESID 16 (R): CB 29.832 29.832 30.046 -0.213 RESID 16 (R): H 8.169 8.169 8.392 -0.223 RESID 17 (D): N 120.965 120.965 118.969 1.996 RESID 17 (D): HA 4.439 4.439 4.278 0.161 RESID 17 (D): C 176.291 176.291 178.775 -2.484 RESID 17 (D): CA 57.252 57.252 57.535 -0.283 RESID 17 (D): CB 39.909 39.909 40.751 -0.842 RESID 17 (D): H 8.684 8.684 8.318 0.366 RESID 18 (R): N 122.128 122.128 119.057 3.071 RESID 18 (R): HA 4.131 4.131 3.953 0.178 RESID 18 (R): C 175.897 175.897 178.952 -3.055 RESID 18 (R): CA 59.153 59.153 59.616 -0.463 RESID 18 (R): CB 30.127 30.127 30.256 -0.129 RESID 18 (R): H 8.183 8.183 8.441 -0.258 RESID 19 (E): N 120.044 120.044 119.738 0.306 RESID 19 (E): HA 4.017 4.017 3.985 0.032 RESID 19 (E): C 172.902 172.902 179.176 -6.274 RESID 19 (E): CA 59.189 59.189 59.471 -0.282 RESID 19 (E): CB 29.304 29.304 29.350 -0.046 RESID 19 (E): H 8.207 8.207 8.145 0.062 RESID 20 (L): N 121.172 121.172 120.264 0.908 RESID 20 (L): HA 4.132 4.132 3.934 0.198 RESID 20 (L): C 174.935 174.935 179.023 -4.088 RESID 20 (L): CA 57.876 57.876 58.152 -0.276 RESID 20 (L): CB 41.670 41.670 40.982 0.688 RESID 20 (L): H 8.102 8.102 8.230 -0.128 RESID 21 (A): N 120.754 120.754 121.388 -0.634 RESID 21 (A): HA 4.087 4.087 3.915 0.172 RESID 21 (A): C 177.689 177.689 180.026 -2.337 RESID 21 (A): CA 54.670 54.670 55.021 -0.351 RESID 21 (A): CB 17.987 17.987 18.092 -0.105 RESID 21 (A): H 7.864 7.864 7.972 -0.108 RESID 22 (L): N 119.357 119.357 118.660 0.697 RESID 22 (L): HA 4.177 4.177 4.042 0.135 RESID 22 (L): C 175.842 175.842 178.740 -2.898 RESID 22 (L): CA 57.057 57.057 58.245 -1.188 RESID 22 (L): CB 41.963 41.963 41.939 0.024 RESID 22 (L): H 7.901 7.901 8.347 -0.446 RESID 23 (R): N 120.416 120.416 119.259 1.157 RESID 23 (R): HA 4.151 4.151 3.988 0.163 RESID 23 (R): C 176.236 176.236 179.055 -2.819 RESID 23 (R): CA 58.534 58.534 59.779 -1.245 RESID 23 (R): CB 30.157 30.157 30.026 0.131 RESID 23 (R): H 7.890 7.890 7.921 -0.031 RESID 24 (I): N 121.088 121.088 119.701 1.387 RESID 24 (I): HA 3.877 3.877 3.713 0.164 RESID 24 (I): C 174.946 174.946 177.663 -2.717 RESID 24 (I): CA 63.614 63.614 64.877 -1.263 RESID 24 (I): CB 38.215 38.215 37.487 0.728 RESID 24 (I): H 8.254 8.254 8.506 -0.252 RESID 25 (A): N 124.216 124.216 122.863 1.353 RESID 25 (A): HA 4.222 4.222 3.942 0.280 RESID 25 (A): C 176.883 176.883 179.834 -2.951 RESID 25 (A): CA 54.073 54.073 55.500 -1.427 RESID 25 (A): CB 18.477 18.477 17.985 0.492 RESID 25 (A): H 8.053 8.053 8.149 -0.096 RESID 26 (Q): N 118.617 118.617 117.486 1.131 RESID 26 (Q): HA 4.203 4.203 3.945 0.258 RESID 26 (Q): C 174.564 174.564 178.724 -4.160 RESID 26 (Q): CA 57.219 57.219 58.832 -1.613 RESID 26 (Q): CB 28.869 28.869 28.669 0.199 RESID 26 (Q): H 8.269 8.269 8.349 -0.080 RESID 27 (S): N 116.340 116.340 116.258 0.082 RESID 27 (S): HA 4.350 4.350 4.136 0.214 RESID 27 (S): C 172.902 172.902 176.254 -3.352 RESID 27 (S): CA 59.941 59.941 61.844 -1.903 RESID 27 (S): CB 63.458 63.458 63.062 0.396 RESID 27 (S): H 8.195 8.195 8.271 -0.076 RESID 28 (E): N 122.168 122.168 121.563 0.605 RESID 28 (E): HA 4.167 4.167 4.092 0.075 RESID 28 (E): C 174.568 174.568 178.061 -3.493 RESID 28 (E): CA 57.876 57.876 58.859 -0.983 RESID 28 (E): CB 29.960 29.960 29.093 0.867 RESID 28 (E): H 8.316 8.316 8.625 -0.309 RESID 29 (A): N 122.950 122.950 121.950 1.000 RESID 29 (A): HA 4.203 4.203 4.239 -0.036 RESID 29 (A): C 176.938 176.938 179.347 -2.409 RESID 29 (A): CA 53.357 53.357 53.850 -0.493 RESID 29 (A): CB 18.853 18.853 19.218 -0.365 RESID 29 (A): H 8.029 8.029 7.964 0.065 RESID 30 (E): N 119.092 119.092 116.947 2.145 RESID 30 (E): HA 4.154 4.154 4.251 -0.097 RESID 30 (E): C 174.531 174.531 177.165 -2.634 RESID 30 (E): CA 57.089 57.089 56.508 0.581 RESID 30 (E): CB 29.941 29.941 30.474 -0.533 RESID 30 (E): H 8.104 8.104 7.654 0.450 RESID 31 (L): N 122.322 122.322 120.022 2.300 RESID 31 (L): HA 4.288 4.288 4.000 0.288 RESID 31 (L): C 176.006 176.006 176.605 -0.599 RESID 31 (L): CA 55.698 55.698 55.986 -0.288 RESID 31 (L): CB 42.118 42.118 40.012 2.106 RESID 31 (L): H 8.016 8.016 8.440 -0.424 RESID 32 (I): N 121.365 121.365 119.476 1.889 RESID 32 (I): HA 4.152 4.152 4.150 0.002 RESID 32 (I): CA 61.344 61.344 62.028 -0.683 RESID 32 (I): CB 38.529 38.529 39.216 -0.687 RESID 32 (I): H 8.050 8.050 8.291 -0.241 RESID 33 (S): N 120.203 120.203 118.291 1.912 RESID 33 (S): HA 4.409 4.409 4.377 0.032 RESID 33 (S): CA 58.468 58.468 58.435 0.033 RESID 33 (S): CB 64.021 64.021 61.806 2.215 RESID 33 (S): H 8.391 8.391 8.414 -0.023 RESID 34 (D): N 123.136 123.136 123.298 -0.162 RESID 34 (D): HA 4.494 4.494 4.235 0.259 RESID 34 (D): C 175.121 175.121 176.926 -1.805 RESID 34 (D): CA 55.680 55.680 57.182 -1.502 RESID 34 (D): CB 40.678 40.678 41.020 -0.342 RESID 34 (D): H 8.629 8.629 8.572 0.057 RESID 35 (E): N 121.638 121.638 120.199 1.439 RESID 35 (E): HA 4.108 4.108 3.941 0.167 RESID 35 (E): C 174.886 174.886 178.042 -3.156 RESID 35 (E): CA 58.585 58.585 59.251 -0.666 RESID 35 (E): CB 29.533 29.533 29.453 0.080 RESID 35 (E): H 8.579 8.579 8.424 0.155 RESID 36 (A): N 123.946 123.946 122.125 1.821 RESID 36 (A): HA 4.229 4.229 4.030 0.199 RESID 36 (A): C 177.012 177.012 179.935 -2.923 RESID 36 (A): CA 53.808 53.808 55.383 -1.575 RESID 36 (A): CB 18.545 18.545 18.115 0.430 RESID 36 (A): H 8.235 8.235 8.527 -0.292 RESID 37 (Q): N 118.885 118.885 118.382 0.503 RESID 37 (Q): HA 4.126 4.126 3.946 0.180 RESID 37 (Q): C 174.897 174.897 178.588 -3.691 RESID 37 (Q): CA 57.401 57.401 58.320 -0.919 RESID 37 (Q): CB 28.781 28.781 27.961 0.820 RESID 37 (Q): H 8.295 8.295 7.775 0.520 RESID 38 (A): N 124.163 124.163 123.578 0.585 RESID 38 (A): HA 4.174 4.174 3.835 0.339 RESID 38 (A): CA 54.096 54.096 55.519 -1.423 RESID 38 (A): CB 18.456 18.456 18.213 0.243 RESID 38 (A): H 8.217 8.217 8.683 -0.466 RESID 39 (D): N 119.226 119.226 120.029 -0.803 RESID 39 (D): HA 4.476 4.476 4.334 0.142 RESID 39 (D): CA 55.844 55.844 57.869 -2.025 RESID 39 (D): CB 40.979 40.979 40.418 0.561 RESID 39 (D): H 8.145 8.145 8.022 0.123 RESID 40 (L): N 121.976 121.976 120.136 1.840 RESID 40 (L): HA 4.065 4.065 3.855 0.210 RESID 40 (L): CA 57.130 57.130 58.165 -1.035 RESID 40 (L): CB 41.962 41.962 41.600 0.362 RESID 40 (L): H 8.018 8.018 8.428 -0.410 RESID 41 (A): N 121.547 121.547 122.117 -0.570 RESID 41 (A): HA 4.100 4.100 4.023 0.077 RESID 41 (A): CA 54.059 54.059 55.171 -1.112 RESID 41 (A): CB 18.196 18.196 18.300 -0.104 RESID 41 (A): H 8.076 8.076 8.392 -0.316 RESID 42 (L): N 119.599 119.599 119.164 0.435 RESID 42 (L): HA 4.197 4.197 3.987 0.210 RESID 42 (L): CA 56.402 56.402 57.945 -1.543 RESID 42 (L): CB 42.026 42.026 41.692 0.334 RESID 42 (L): H 7.832 7.832 8.521 -0.689 RESID 43 (R): N 120.126 120.126 117.666 2.460 RESID 43 (R): HA 4.121 4.121 4.082 0.039 RESID 43 (R): CA 57.678 57.678 58.623 -0.945 RESID 43 (R): CB 30.194 30.194 30.779 -0.585 RESID 43 (R): H 8.047 8.047 8.197 -0.150 RESID 44 (R): N 120.206 120.206 117.794 2.412 RESID 44 (R): HA 4.239 4.239 4.196 0.043 RESID 44 (R): C 173.165 173.165 177.173 -4.008 RESID 44 (R): CA 57.111 57.111 57.325 -0.214 RESID 44 (R): CB 30.592 30.592 30.286 0.306 RESID 44 (R): H 8.206 8.206 8.178 0.028 RESID 45 (S): N 116.312 116.312 116.162 0.150 RESID 45 (S): HA 4.369 4.369 4.295 0.074 RESID 45 (S): C 170.903 170.903 175.774 -4.871 RESID 45 (S): CA 59.151 59.151 59.404 -0.253 RESID 45 (S): CB 63.539 63.539 63.758 -0.219 RESID 45 (S): H 8.171 8.171 8.068 0.103 RESID 46 (L): N 123.524 123.524 119.752 3.772 RESID 46 (L): HA 4.290 4.290 4.135 0.155 RESID 46 (L): CA 55.719 55.719 56.577 -0.858 RESID 46 (L): CB 42.071 42.071 40.916 1.155 RESID 46 (L): H 8.168 8.168 8.354 -0.186 RESID 47 (D): N 119.853 119.853 117.779 2.074 RESID 47 (D): HA 4.537 4.537 4.506 0.031 RESID 47 (D): C 173.143 173.143 176.950 -3.807 RESID 47 (D): CA 54.739 54.739 54.776 -0.037 RESID 47 (D): CB 40.937 40.937 40.485 0.452 RESID 47 (D): H 8.154 8.154 8.288 -0.134 RESID 48 (S): N 114.867 114.867 114.777 0.090 RESID 48 (S): HA 4.340 4.340 4.486 -0.146 RESID 48 (S): C 170.816 170.816 174.658 -3.842 RESID 48 (S): CA 58.345 58.345 58.414 -0.069 RESID 48 (S): CB 63.835 63.835 63.184 0.651 RESID 48 (S): H 7.960 7.960 7.489 0.471 RESID 49 (Y): N 123.355 123.355 122.498 0.857 RESID 49 (Y): HA 4.735 4.735 4.465 0.270 RESID 49 (Y): CA 56.141 56.141 56.274 -0.133 RESID 49 (Y): CB 38.144 38.144 37.722 0.422 RESID 49 (Y): H 8.102 8.102 7.687 0.415 RESID 50 (P): HA 4.427 4.427 4.568 -0.141 RESID 50 (P): C 173.908 173.908 175.612 -1.704 RESID 50 (P): CA 63.045 63.045 62.688 0.357 RESID 50 (P): CB 31.892 31.892 32.628 -0.736 RESID 51 (V): N 120.746 120.746 115.204 5.542 RESID 51 (V): HA 4.088 4.088 4.475 -0.387 RESID 51 (V): C 173.504 173.504 175.480 -1.976 RESID 51 (V): CA 62.302 62.302 61.548 0.754 RESID 51 (V): CB 32.866 32.866 32.890 -0.024 RESID 51 (V): H 8.270 8.270 7.945 0.325 RESID 52 (S): N 119.837 119.837 121.024 -1.187 RESID 52 (S): HA 4.429 4.429 4.620 -0.191 RESID 52 (S): C 171.799 171.799 174.196 -2.397 RESID 52 (S): CA 58.088 58.088 58.084 0.004 RESID 52 (S): CB 63.948 63.948 63.711 0.237 RESID 52 (S): H 8.493 8.493 8.539 -0.046 RESID 53 (K): N 123.948 123.948 125.656 -1.708 RESID 53 (K): HA 4.271 4.271 4.525 -0.254 RESID 53 (K): C 173.547 173.547 174.755 -1.208 RESID 53 (K): CA 56.500 56.500 56.269 0.231 RESID 53 (K): CB 32.967 32.967 33.498 -0.532 RESID 53 (K): H 8.531 8.531 8.654 -0.123 RESID 54 (N): N 119.853 119.853 120.100 -0.247 RESID 54 (N): HA 4.699 4.699 4.799 -0.100 RESID 54 (N): C 172.115 172.115 173.621 -1.506 RESID 54 (N): CA 53.212 53.212 53.830 -0.618 RESID 54 (N): CB 38.801 38.801 38.575 0.226 RESID 54 (N): H 8.532 8.532 8.618 -0.086 RESID 55 (D): N 121.271 121.271 121.399 -0.128 RESID 55 (D): HA 4.574 4.574 4.699 -0.125 RESID 55 (D): C 174.105 174.105 177.206 -3.101 RESID 55 (D): CA 54.159 54.159 54.464 -0.305 RESID 55 (D): CB 41.040 41.040 41.105 -0.065 RESID 55 (D): H 8.297 8.297 8.130 0.167 RESID 56 (G): N 109.368 109.368 108.943 0.425 RESID 56 (G): C 171.941 171.941 173.813 -1.872 RESID 56 (G): CA 45.511 45.511 45.040 0.471 RESID 56 (G): H 8.497 8.497 8.315 0.182 RESID 57 (T): N 113.628 113.628 115.175 -1.547 RESID 57 (T): HA 4.275 4.275 4.519 -0.244 RESID 57 (T): C 171.744 171.744 173.917 -2.173 RESID 57 (T): CA 62.240 62.240 61.583 0.657 RESID 57 (T): CB 69.941 69.941 69.083 0.858 RESID 57 (T): H 8.156 8.156 7.784 0.372 RESID 58 (R): N 124.521 124.521 127.062 -2.541 RESID 58 (R): HA 4.620 4.620 4.906 -0.286 RESID 58 (R): C 171.187 171.187 174.720 -3.533 RESID 58 (R): CA 53.969 53.969 54.206 -0.237 RESID 58 (R): CB 30.146 30.146 30.941 -0.795 RESID 58 (R): H 8.322 8.322 8.517 -0.195 RESID 59 (P): HA 4.382 4.382 4.646 -0.264 RESID 59 (P): CA 62.903 62.903 62.759 0.144 RESID 59 (P): CB 32.193 32.193 32.566 -0.373 RESID 60 (K): N 122.142 122.142 120.454 1.688 RESID 60 (K): HA 4.203 4.203 4.424 -0.221 RESID 60 (K): CA 56.328 56.328 56.567 -0.239 RESID 60 (K): CB 32.805 32.805 33.218 -0.413 RESID 60 (K): H 8.513 8.513 8.357 0.156 RESID 61 (M): N 122.695 122.695 122.621 0.074 RESID 61 (M): HA 4.598 4.598 4.652 -0.054 RESID 61 (M): C 173.077 173.077 175.461 -2.384 RESID 61 (M): CA 55.296 55.296 55.165 0.131 RESID 61 (M): CB 34.491 34.491 32.865 1.626 RESID 61 (M): H 8.446 8.446 7.904 0.542 RESID 62 (T): N 115.170 115.170 114.309 0.861 RESID 62 (T): HA 4.620 4.620 4.697 -0.077 RESID 62 (T): C 170.881 170.881 173.898 -3.017 RESID 62 (T): CA 59.858 59.858 58.953 0.905 RESID 62 (T): CB 68.752 68.752 69.744 -0.992 RESID 62 (T): H 8.437 8.437 7.885 0.552 RESID 63 (P): HA 4.274 4.274 4.093 0.181 RESID 63 (P): CA 65.374 65.374 65.917 -0.543 RESID 63 (P): CB 31.763 31.763 31.760 0.003 RESID 64 (E): N 118.596 118.596 117.019 1.577 RESID 64 (E): HA 4.063 4.063 3.979 0.084 RESID 64 (E): CA 59.613 59.613 59.452 0.161 RESID 64 (E): CB 29.017 29.017 29.306 -0.289 RESID 64 (E): H 8.813 8.813 7.965 0.848 RESID 65 (Q): N 121.250 121.250 118.569 2.681 RESID 65 (Q): HA 4.046 4.046 4.021 0.025 RESID 65 (Q): CA 58.116 58.116 58.825 -0.709 RESID 65 (Q): CB 28.711 28.711 28.416 0.295 RESID 65 (Q): H 7.964 7.964 8.287 -0.323 RESID 66 (M): N 120.082 120.082 118.515 1.567 RESID 66 (M): HA 4.156 4.156 4.135 0.021 RESID 66 (M): CA 58.241 58.241 59.178 -0.937 RESID 66 (M): CB 32.558 32.558 32.342 0.216 RESID 66 (M): H 8.429 8.429 7.672 0.757 RESID 67 (A): N 122.222 122.222 122.122 0.100 RESID 67 (A): HA 4.157 4.157 3.920 0.237 RESID 67 (A): CA 54.271 54.271 55.437 -1.166 RESID 67 (A): CB 18.279 18.279 17.867 0.412 RESID 67 (A): H 8.106 8.106 8.365 -0.259 RESID 68 (K): N 120.031 120.031 118.991 1.040 RESID 68 (K): HA 4.127 4.127 3.910 0.217 RESID 68 (K): CA 58.373 58.373 59.896 -1.523 RESID 68 (K): CB 32.604 32.604 32.393 0.211 RESID 68 (K): H 7.815 7.815 8.388 -0.573 RESID 69 (E): N 119.896 119.896 119.103 0.793 RESID 69 (E): HA 4.123 4.123 4.001 0.122 RESID 69 (E): CA 58.549 58.549 59.559 -1.010 RESID 69 (E): CB 29.410 29.410 29.611 -0.201 RESID 69 (E): H 8.149 8.149 8.077 0.072 RESID 70 (M): N 119.261 119.261 119.367 -0.106 RESID 70 (M): HA 4.434 4.434 4.002 0.432 RESID 70 (M): C 174.607 174.607 178.659 -4.052 RESID 70 (M): CA 56.884 56.884 59.687 -2.803 RESID 70 (M): CB 32.159 32.159 32.580 -0.421 RESID 70 (M): H 8.215 8.215 8.702 -0.487 RESID 71 (S): N 115.618 115.618 114.995 0.623 RESID 71 (S): HA 4.265 4.265 4.121 0.144 RESID 71 (S): CA 60.463 60.463 61.704 -1.241 RESID 71 (S): CB 63.135 63.135 62.325 0.810 RESID 71 (S): H 8.161 8.161 8.507 -0.346 RESID 72 (E): N 122.328 122.328 122.063 0.265 RESID 72 (E): HA 4.113 4.113 4.209 -0.096 RESID 72 (E): CA 58.116 58.116 59.122 -1.006 RESID 72 (E): CB 29.427 29.427 29.366 0.061 RESID 72 (E): H 8.247 8.247 8.413 -0.166 RESID 73 (F): N 120.564 120.564 119.807 0.757 RESID 73 (F): HA 4.400 4.400 4.316 0.084 RESID 73 (F): CA 59.497 59.497 60.866 -1.369 RESID 73 (F): CB 39.182 39.182 39.805 -0.623 RESID 73 (F): H 8.126 8.126 8.010 0.116 RESID 74 (L): N 120.761 120.761 117.636 3.125 RESID 74 (L): HA 4.152 4.152 4.218 -0.067 RESID 74 (L): CA 55.890 55.890 56.811 -0.921 RESID 74 (L): CB 42.106 42.106 42.584 -0.478 RESID 74 (L): H 8.127 8.127 8.541 -0.414 RESID 75 (S): N 115.178 115.178 110.738 4.440 RESID 75 (S): HA 4.357 4.357 4.504 -0.147 RESID 75 (S): CA 58.921 58.921 56.771 2.150 RESID 75 (S): CB 63.534 63.534 64.739 -1.204 RESID 75 (S): H 8.003 8.003 7.876 0.127 RESID 76 (R): N 122.367 122.367 125.399 -3.032 RESID 76 (R): HA 4.314 4.314 4.370 -0.056 RESID 76 (R): CA 56.406 56.406 57.958 -1.552 RESID 76 (R): CB 30.832 30.832 30.754 0.078 RESID 76 (R): H 7.985 7.985 8.641 -0.656 RESID 77 (G): N 109.723 109.723 106.673 3.050 RESID 77 (G): CA 44.400 44.400 43.373 1.028 RESID 77 (G): H 8.151 8.151 8.393 -0.242 RESID 78 (P): HA 4.365 4.365 4.371 -0.006 RESID 78 (P): C 173.976 173.976 175.770 -1.794 RESID 78 (P): CA 63.226 63.226 63.432 -0.206 RESID 78 (P): CB 32.028 32.028 30.686 1.342 N HA C CA CB H RESID 8 (Q): 3.705 0.022 -3.894 -0.974 0.813 -0.306 RESID 9 (A): -0.056 0.043 -2.164 -0.304 0.215 0.928 RESID 10 (V): 0.792 0.106 -2.588 0.090 0.664 -0.056 RESID 11 (L): 1.568 0.343 -1.640 -0.979 0.428 -0.953 RESID 12 (E): 2.192 0.249 -3.655 -1.177 0.214 0.411 RESID 13 (Q): 1.468 -0.093 -3.860 -0.375 -0.215 -0.363 RESID 14 (E): -0.005 0.097 -2.771 -0.216 0.041 -0.053 RESID 15 (R): 1.714 0.002 -2.924 0.150 0.028 -0.600 RESID 16 (R): 0.973 0.041 -1.591 -0.341 -0.213 -0.223 RESID 17 (D): 1.996 0.161 -2.484 -0.283 -0.842 0.366 RESID 18 (R): 3.071 0.178 -3.055 -0.463 -0.129 -0.258 RESID 19 (E): 0.306 0.032 -6.274 -0.282 -0.046 0.062 RESID 20 (L): 0.908 0.198 -4.088 -0.276 0.688 -0.128 RESID 21 (A): -0.634 0.172 -2.337 -0.351 -0.105 -0.108 RESID 22 (L): 0.697 0.135 -2.898 -1.188 0.024 -0.446 RESID 23 (R): 1.157 0.163 -2.819 -1.245 0.131 -0.031 RESID 24 (I): 1.387 0.164 -2.717 -1.263 0.728 -0.252 RESID 25 (A): 1.353 0.280 -2.951 -1.427 0.492 -0.096 RESID 26 (Q): 1.131 0.258 -4.160 -1.613 0.199 -0.080 RESID 27 (S): 0.082 0.214 -3.352 -1.903 0.396 -0.076 RESID 28 (E): 0.605 0.075 -3.493 -0.983 0.867 -0.309 RESID 29 (A): 1.000 -0.036 -2.409 -0.493 -0.365 0.065 RESID 30 (E): 2.145 -0.097 -2.634 0.581 -0.533 0.450 RESID 31 (L): 2.300 0.288 -0.599 -0.288 2.106 -0.424 RESID 32 (I): 1.889 0.002 ----- -0.683 -0.687 -0.241 RESID 33 (S): 1.912 0.032 ----- 0.033 2.215 -0.023 RESID 34 (D): -0.162 0.259 -1.805 -1.502 -0.342 0.057 RESID 35 (E): 1.439 0.167 -3.156 -0.666 0.080 0.155 RESID 36 (A): 1.821 0.199 -2.923 -1.575 0.430 -0.292 RESID 37 (Q): 0.503 0.180 -3.691 -0.919 0.820 0.520 RESID 38 (A): 0.585 0.339 ----- -1.423 0.243 -0.466 RESID 39 (D): -0.803 0.142 ----- -2.025 0.561 0.123 RESID 40 (L): 1.840 0.210 ----- -1.035 0.362 -0.410 RESID 41 (A): -0.570 0.077 ----- -1.112 -0.104 -0.316 RESID 42 (L): 0.435 0.210 ----- -1.543 0.334 -0.689 RESID 43 (R): 2.460 0.039 ----- -0.945 -0.585 -0.150 RESID 44 (R): 2.412 0.043 -4.008 -0.214 0.306 0.028 RESID 45 (S): 0.150 0.074 -4.871 -0.253 -0.219 0.103 RESID 46 (L): 3.772 0.155 ----- -0.858 1.155 -0.186 RESID 47 (D): 2.074 0.031 -3.807 -0.037 0.452 -0.134 RESID 48 (S): 0.090 -0.146 -3.842 -0.069 0.651 0.471 RESID 49 (Y): 0.857 0.270 ----- -0.133 0.422 0.415 RESID 50 (P): ----- -0.141 -1.704 0.357 -0.736 ----- RESID 51 (V): 5.542 -0.387 -1.976 0.754 -0.024 0.325 RESID 52 (S): -1.187 -0.191 -2.397 0.004 0.237 -0.046 RESID 53 (K): -1.708 -0.254 -1.208 0.231 -0.532 -0.123 RESID 54 (N): -0.247 -0.100 -1.506 -0.618 0.226 -0.086 RESID 55 (D): -0.128 -0.125 -3.101 -0.305 -0.065 0.167 RESID 56 (G): 0.425 ----- -1.872 0.471 ----- 0.182 RESID 57 (T): -1.547 -0.244 -2.173 0.657 0.858 0.372 RESID 58 (R): -2.541 -0.286 -3.533 -0.237 -0.795 -0.195 RESID 59 (P): ----- -0.264 ----- 0.144 -0.373 ----- RESID 60 (K): 1.688 -0.221 ----- -0.239 -0.413 0.156 RESID 61 (M): 0.074 -0.054 -2.384 0.131 1.626 0.542 RESID 62 (T): 0.861 -0.077 -3.017 0.905 -0.992 0.552 RESID 63 (P): ----- 0.181 ----- -0.543 0.003 ----- RESID 64 (E): 1.577 0.084 ----- 0.161 -0.289 0.848 RESID 65 (Q): 2.681 0.025 ----- -0.709 0.295 -0.323 RESID 66 (M): 1.567 0.021 ----- -0.937 0.216 0.757 RESID 67 (A): 0.100 0.237 ----- -1.166 0.412 -0.259 RESID 68 (K): 1.040 0.217 ----- -1.523 0.211 -0.573 RESID 69 (E): 0.793 0.122 ----- -1.010 -0.201 0.072 RESID 70 (M): -0.106 0.432 -4.052 -2.803 -0.421 -0.487 RESID 71 (S): 0.623 0.144 ----- -1.241 0.810 -0.346 RESID 72 (E): 0.265 -0.096 ----- -1.006 0.061 -0.166 RESID 73 (F): 0.757 0.084 ----- -1.369 -0.623 0.116 RESID 74 (L): 3.125 -0.067 ----- -0.921 -0.478 -0.414 RESID 75 (S): 4.440 -0.147 ----- 2.150 -1.204 0.127 RESID 76 (R): -3.032 -0.056 ----- -1.552 0.078 -0.656 RESID 77 (G): 3.050 ----- ----- 1.028 ----- -0.242 RESID 78 (P): ----- -0.006 -1.794 -0.206 1.342 ----- DATA CS_STAT_INFO N RMS: 1.807 ppm Count: 68 Average Difference: -0.989 +/- 1.524 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 74 Average Difference: -0.060 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 3.076 ppm Count: 46 Average Difference: 2.899 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 0.993 ppm Count: 72 Average Difference: 0.578 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.661 ppm Count: 70 Average Difference: -0.164 +/- 0.645 ppm DATA CS_STAT_INFO HN RMS: 0.375 ppm Count: 68 Average Difference: 0.054 +/- 0.374 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.269 -0.986 RESID 7 (Q): HA 4.135 4.135 4.005 0.130 RESID 7 (Q): C 174.902 174.902 178.004 -3.102 RESID 7 (Q): CA 57.318 57.318 58.876 -1.558 RESID 7 (Q): CB 28.700 28.700 27.835 0.865 RESID 7 (Q): H 8.340 8.340 8.765 -0.425 RESID 8 (Q): N 120.710 120.710 117.507 3.203 RESID 8 (Q): HA 4.047 4.047 4.070 -0.023 RESID 8 (Q): C 174.564 174.564 178.248 -3.684 RESID 8 (Q): CA 58.101 58.101 58.686 -0.585 RESID 8 (Q): CB 28.494 28.494 27.722 0.772 RESID 8 (Q): H 8.434 8.434 8.773 -0.339 RESID 9 (A): N 122.740 122.740 122.876 -0.136 RESID 9 (A): HA 4.193 4.193 4.157 0.036 RESID 9 (A): C 177.504 177.504 179.651 -2.147 RESID 9 (A): CA 54.582 54.582 54.877 -0.295 RESID 9 (A): CB 18.131 18.131 17.916 0.215 RESID 9 (A): H 8.144 8.144 7.207 0.937 RESID 10 (V): N 120.344 120.344 119.598 0.746 RESID 10 (V): HA 3.795 3.795 3.688 0.107 RESID 10 (V): C 175.143 175.143 177.866 -2.723 RESID 10 (V): CA 65.426 65.426 65.377 0.049 RESID 10 (V): CB 32.068 32.068 31.386 0.683 RESID 10 (V): H 7.854 7.854 7.993 -0.139 RESID 11 (L): N 121.896 121.896 120.049 1.847 RESID 11 (L): HA 4.135 4.135 3.813 0.322 RESID 11 (L): C 177.143 177.143 178.838 -1.695 RESID 11 (L): CA 57.690 57.690 58.585 -0.895 RESID 11 (L): CB 41.643 41.643 41.260 0.383 RESID 11 (L): H 7.936 7.936 8.819 -0.883 RESID 12 (E): N 120.197 120.197 117.683 2.514 RESID 12 (E): HA 4.140 4.140 3.860 0.280 RESID 12 (E): C 175.602 175.602 179.198 -3.596 RESID 12 (E): CA 58.506 58.506 59.652 -1.146 RESID 12 (E): CB 29.257 29.257 29.081 0.176 RESID 12 (E): H 8.310 8.310 7.954 0.356 RESID 13 (Q): N 120.843 120.843 119.212 1.631 RESID 13 (Q): HA 3.918 3.918 3.989 -0.071 RESID 13 (Q): C 174.656 174.656 178.521 -3.865 RESID 13 (Q): CA 58.421 58.421 58.786 -0.365 RESID 13 (Q): CB 28.104 28.104 28.254 -0.150 RESID 13 (Q): H 8.073 8.073 8.391 -0.318 RESID 14 (E): N 119.589 119.589 118.918 0.671 RESID 14 (E): HA 4.098 4.098 4.037 0.061 RESID 14 (E): C 176.412 176.412 179.220 -2.808 RESID 14 (E): CA 59.276 59.276 59.291 -0.015 RESID 14 (E): CB 29.319 29.319 29.247 0.072 RESID 14 (E): H 8.340 8.340 8.074 0.266 RESID 15 (R): N 120.353 120.353 119.977 0.376 RESID 15 (R): HA 3.980 3.980 3.937 0.043 RESID 15 (R): C 175.896 175.896 178.932 -3.036 RESID 15 (R): CA 59.503 59.503 59.853 -0.350 RESID 15 (R): CB 29.834 29.834 30.089 -0.255 RESID 15 (R): H 7.995 7.995 8.322 -0.327 RESID 16 (R): N 120.490 120.490 118.598 1.892 RESID 16 (R): HA 4.034 4.034 4.140 -0.106 RESID 16 (R): C 176.476 176.476 178.630 -2.154 RESID 16 (R): CA 59.368 59.368 59.568 -0.200 RESID 16 (R): CB 29.832 29.832 30.024 -0.192 RESID 16 (R): H 8.169 8.169 8.312 -0.143 RESID 17 (D): N 120.965 120.965 119.294 1.671 RESID 17 (D): HA 4.439 4.439 4.309 0.130 RESID 17 (D): C 176.291 176.291 178.809 -2.518 RESID 17 (D): CA 57.252 57.252 57.270 -0.018 RESID 17 (D): CB 39.909 39.909 40.633 -0.724 RESID 17 (D): H 8.684 8.684 8.311 0.373 RESID 18 (R): N 122.128 122.128 118.838 3.290 RESID 18 (R): HA 4.131 4.131 4.014 0.117 RESID 18 (R): C 175.897 175.897 178.912 -3.015 RESID 18 (R): CA 59.153 59.153 59.529 -0.376 RESID 18 (R): CB 30.127 30.127 30.383 -0.255 RESID 18 (R): H 8.183 8.183 8.250 -0.067 RESID 19 (E): N 120.044 120.044 120.453 -0.409 RESID 19 (E): HA 4.017 4.017 3.968 0.049 RESID 19 (E): C 172.902 172.902 179.234 -6.332 RESID 19 (E): CA 59.189 59.189 59.594 -0.405 RESID 19 (E): CB 29.304 29.304 29.527 -0.223 RESID 19 (E): H 8.207 8.207 8.265 -0.058 RESID 20 (L): N 121.172 121.172 119.969 1.203 RESID 20 (L): HA 4.132 4.132 3.950 0.182 RESID 20 (L): C 174.935 174.935 178.908 -3.973 RESID 20 (L): CA 57.876 57.876 58.237 -0.361 RESID 20 (L): CB 41.670 41.670 41.129 0.541 RESID 20 (L): H 8.102 8.102 8.620 -0.518 RESID 21 (A): N 120.754 120.754 121.443 -0.689 RESID 21 (A): HA 4.087 4.087 3.934 0.153 RESID 21 (A): C 177.689 177.689 180.043 -2.354 RESID 21 (A): CA 54.670 54.670 55.023 -0.353 RESID 21 (A): CB 17.987 17.987 18.048 -0.061 RESID 21 (A): H 7.864 7.864 7.835 0.029 RESID 22 (L): N 119.357 119.357 119.316 0.041 RESID 22 (L): HA 4.177 4.177 4.018 0.159 RESID 22 (L): C 175.842 175.842 178.734 -2.892 RESID 22 (L): CA 57.057 57.057 57.816 -0.759 RESID 22 (L): CB 41.963 41.963 41.835 0.128 RESID 22 (L): H 7.901 7.901 8.056 -0.155 RESID 23 (R): N 120.416 120.416 119.744 0.672 RESID 23 (R): HA 4.151 4.151 3.935 0.216 RESID 23 (R): C 176.236 176.236 179.094 -2.858 RESID 23 (R): CA 58.534 58.534 59.999 -1.465 RESID 23 (R): CB 30.157 30.157 30.145 0.012 RESID 23 (R): H 7.890 7.890 8.019 -0.129 RESID 24 (I): N 121.088 121.088 119.217 1.871 RESID 24 (I): HA 3.877 3.877 3.646 0.231 RESID 24 (I): C 174.946 174.946 177.616 -2.670 RESID 24 (I): CA 63.614 63.614 64.870 -1.256 RESID 24 (I): CB 38.215 38.215 37.405 0.810 RESID 24 (I): H 8.254 8.254 8.327 -0.073 RESID 25 (A): N 124.216 124.216 122.800 1.416 RESID 25 (A): HA 4.222 4.222 3.875 0.347 RESID 25 (A): C 176.883 176.883 179.328 -2.445 RESID 25 (A): CA 54.073 54.073 55.496 -1.423 RESID 25 (A): CB 18.477 18.477 18.111 0.366 RESID 25 (A): H 8.053 8.053 8.112 -0.059 RESID 26 (Q): N 118.617 118.617 117.031 1.586 RESID 26 (Q): HA 4.203 4.203 3.994 0.209 RESID 26 (Q): C 174.564 174.564 178.168 -3.604 RESID 26 (Q): CA 57.219 57.219 58.307 -1.088 RESID 26 (Q): CB 28.869 28.869 28.332 0.537 RESID 26 (Q): H 8.269 8.269 8.394 -0.125 RESID 27 (S): N 116.340 116.340 117.282 -0.942 RESID 27 (S): HA 4.350 4.350 4.144 0.206 RESID 27 (S): C 172.902 172.902 176.676 -3.774 RESID 27 (S): CA 59.941 59.941 61.648 -1.707 RESID 27 (S): CB 63.458 63.458 62.905 0.553 RESID 27 (S): H 8.195 8.195 8.168 0.027 RESID 28 (E): N 122.168 122.168 120.603 1.565 RESID 28 (E): HA 4.167 4.167 4.044 0.123 RESID 28 (E): C 174.568 174.568 178.257 -3.689 RESID 28 (E): CA 57.876 57.876 58.734 -0.858 RESID 28 (E): CB 29.960 29.960 29.669 0.291 RESID 28 (E): H 8.316 8.316 8.243 0.073 RESID 29 (A): N 122.950 122.950 121.793 1.157 RESID 29 (A): HA 4.203 4.203 4.181 0.022 RESID 29 (A): C 176.938 176.938 179.044 -2.106 RESID 29 (A): CA 53.357 53.357 54.282 -0.925 RESID 29 (A): CB 18.853 18.853 19.095 -0.242 RESID 29 (A): H 8.029 8.029 8.084 -0.055 RESID 30 (E): N 119.092 119.092 115.896 3.196 RESID 30 (E): HA 4.154 4.154 4.296 -0.142 RESID 30 (E): C 174.531 174.531 176.855 -2.324 RESID 30 (E): CA 57.089 57.089 56.086 1.003 RESID 30 (E): CB 29.941 29.941 30.532 -0.591 RESID 30 (E): H 8.104 8.104 7.666 0.438 RESID 31 (L): N 122.322 122.322 120.027 2.295 RESID 31 (L): HA 4.288 4.288 3.973 0.315 RESID 31 (L): C 176.006 176.006 176.350 -0.344 RESID 31 (L): CA 55.698 55.698 56.013 -0.315 RESID 31 (L): CB 42.118 42.118 39.862 2.256 RESID 31 (L): H 8.016 8.016 8.185 -0.169 RESID 32 (I): N 121.365 121.365 118.759 2.606 RESID 32 (I): HA 4.152 4.152 4.184 -0.032 RESID 32 (I): CA 61.344 61.344 61.335 0.009 RESID 32 (I): CB 38.529 38.529 39.609 -1.081 RESID 32 (I): H 8.050 8.050 7.629 0.421 RESID 33 (S): N 120.203 120.203 116.103 4.100 RESID 33 (S): HA 4.409 4.409 4.098 0.311 RESID 33 (S): CA 58.468 58.468 58.894 -0.426 RESID 33 (S): CB 64.021 64.021 62.271 1.750 RESID 33 (S): H 8.391 8.391 8.386 0.005 RESID 34 (D): N 123.136 123.136 120.402 2.734 RESID 34 (D): HA 4.494 4.494 4.192 0.302 RESID 34 (D): C 175.121 175.121 177.640 -2.519 RESID 34 (D): CA 55.680 55.680 56.627 -0.947 RESID 34 (D): CB 40.678 40.678 40.849 -0.171 RESID 34 (D): H 8.629 8.629 8.321 0.308 RESID 35 (E): N 121.638 121.638 120.178 1.460 RESID 35 (E): HA 4.108 4.108 3.844 0.264 RESID 35 (E): C 174.886 174.886 178.035 -3.149 RESID 35 (E): CA 58.585 58.585 59.959 -1.374 RESID 35 (E): CB 29.533 29.533 29.577 -0.044 RESID 35 (E): H 8.579 8.579 8.395 0.184 RESID 36 (A): N 123.946 123.946 121.788 2.158 RESID 36 (A): HA 4.229 4.229 3.944 0.285 RESID 36 (A): C 177.012 177.012 180.072 -3.060 RESID 36 (A): CA 53.808 53.808 55.294 -1.486 RESID 36 (A): CB 18.545 18.545 17.882 0.663 RESID 36 (A): H 8.235 8.235 7.857 0.378 RESID 37 (Q): N 118.885 118.885 117.954 0.931 RESID 37 (Q): HA 4.126 4.126 3.917 0.209 RESID 37 (Q): C 174.897 174.897 178.648 -3.751 RESID 37 (Q): CA 57.401 57.401 58.392 -0.991 RESID 37 (Q): CB 28.781 28.781 27.973 0.808 RESID 37 (Q): H 8.295 8.295 7.720 0.575 RESID 38 (A): N 124.163 124.163 122.977 1.186 RESID 38 (A): HA 4.174 4.174 3.924 0.250 RESID 38 (A): CA 54.096 54.096 55.228 -1.132 RESID 38 (A): CB 18.456 18.456 18.213 0.243 RESID 38 (A): H 8.217 8.217 8.410 -0.193 RESID 39 (D): N 119.226 119.226 120.177 -0.951 RESID 39 (D): HA 4.476 4.476 4.291 0.185 RESID 39 (D): CA 55.844 55.844 58.236 -2.392 RESID 39 (D): CB 40.979 40.979 40.457 0.522 RESID 39 (D): H 8.145 8.145 8.208 -0.063 RESID 40 (L): N 121.976 121.976 119.851 2.125 RESID 40 (L): HA 4.065 4.065 3.866 0.199 RESID 40 (L): CA 57.130 57.130 57.955 -0.825 RESID 40 (L): CB 41.962 41.962 41.371 0.591 RESID 40 (L): H 8.018 8.018 8.240 -0.222 RESID 41 (A): N 121.547 121.547 122.418 -0.871 RESID 41 (A): HA 4.100 4.100 3.948 0.152 RESID 41 (A): CA 54.059 54.059 55.142 -1.083 RESID 41 (A): CB 18.196 18.196 18.158 0.038 RESID 41 (A): H 8.076 8.076 7.985 0.091 RESID 42 (L): N 119.599 119.599 118.068 1.531 RESID 42 (L): HA 4.197 4.197 3.842 0.355 RESID 42 (L): CA 56.402 56.402 57.744 -1.342 RESID 42 (L): CB 42.026 42.026 41.524 0.502 RESID 42 (L): H 7.832 7.832 8.200 -0.368 RESID 43 (R): N 120.126 120.126 116.928 3.198 RESID 43 (R): HA 4.121 4.121 3.980 0.141 RESID 43 (R): CA 57.678 57.678 58.442 -0.764 RESID 43 (R): CB 30.194 30.194 30.595 -0.401 RESID 43 (R): H 8.047 8.047 7.929 0.118 RESID 44 (R): N 120.206 120.206 117.579 2.627 RESID 44 (R): HA 4.239 4.239 4.118 0.121 RESID 44 (R): C 173.165 173.165 176.757 -3.592 RESID 44 (R): CA 57.111 57.111 57.834 -0.723 RESID 44 (R): CB 30.592 30.592 30.346 0.246 RESID 44 (R): H 8.206 8.206 8.160 0.046 RESID 45 (S): N 116.312 116.312 114.498 1.814 RESID 45 (S): HA 4.369 4.369 4.325 0.044 RESID 45 (S): C 170.903 170.903 175.538 -4.635 RESID 45 (S): CA 59.151 59.151 58.211 0.940 RESID 45 (S): CB 63.539 63.539 63.673 -0.134 RESID 45 (S): H 8.171 8.171 7.528 0.643 RESID 46 (L): N 123.524 123.524 128.590 -5.066 RESID 46 (L): HA 4.290 4.290 4.079 0.211 RESID 46 (L): CA 55.719 55.719 56.928 -1.209 RESID 46 (L): CB 42.071 42.071 42.373 -0.303 RESID 46 (L): H 8.168 8.168 8.866 -0.698 RESID 47 (D): N 119.853 119.853 116.800 3.053 RESID 47 (D): HA 4.537 4.537 4.450 0.087 RESID 47 (D): C 173.143 173.143 176.342 -3.199 RESID 47 (D): CA 54.739 54.739 55.194 -0.455 RESID 47 (D): CB 40.937 40.937 39.914 1.023 RESID 47 (D): H 8.154 8.154 7.923 0.231 RESID 48 (S): N 114.867 114.867 115.571 -0.704 RESID 48 (S): HA 4.340 4.340 4.189 0.151 RESID 48 (S): C 170.816 170.816 174.834 -4.018 RESID 48 (S): CA 58.345 58.345 59.858 -1.513 RESID 48 (S): CB 63.835 63.835 63.337 0.498 RESID 48 (S): H 7.960 7.960 7.218 0.742 RESID 49 (Y): N 123.355 123.355 122.568 0.787 RESID 49 (Y): HA 4.735 4.735 4.751 -0.016 RESID 49 (Y): CA 56.141 56.141 54.621 1.520 RESID 49 (Y): CB 38.144 38.144 36.881 1.263 RESID 49 (Y): H 8.102 8.102 6.907 1.195 RESID 50 (P): HA 4.427 4.427 4.454 -0.027 RESID 50 (P): C 173.908 173.908 176.479 -2.571 RESID 50 (P): CA 63.045 63.045 62.571 0.474 RESID 50 (P): CB 31.892 31.892 32.545 -0.653 RESID 51 (V): N 120.746 120.746 116.218 4.528 RESID 51 (V): HA 4.088 4.088 4.378 -0.290 RESID 51 (V): C 173.504 173.504 175.989 -2.485 RESID 51 (V): CA 62.302 62.302 61.947 0.355 RESID 51 (V): CB 32.866 32.866 32.476 0.390 RESID 51 (V): H 8.270 8.270 7.947 0.323 RESID 52 (S): N 119.837 119.837 118.904 0.933 RESID 52 (S): HA 4.429 4.429 4.557 -0.128 RESID 52 (S): C 171.799 171.799 174.057 -2.258 RESID 52 (S): CA 58.088 58.088 58.375 -0.287 RESID 52 (S): CB 63.948 63.948 63.852 0.096 RESID 52 (S): H 8.493 8.493 8.418 0.075 RESID 53 (K): N 123.948 123.948 123.636 0.312 RESID 53 (K): HA 4.271 4.271 4.408 -0.137 RESID 53 (K): C 173.547 173.547 175.488 -1.941 RESID 53 (K): CA 56.500 56.500 56.036 0.464 RESID 53 (K): CB 32.967 32.967 34.596 -1.629 RESID 53 (K): H 8.531 8.531 8.294 0.237 RESID 54 (N): N 119.853 119.853 122.245 -2.392 RESID 54 (N): HA 4.699 4.699 4.679 0.020 RESID 54 (N): C 172.115 172.115 175.345 -3.230 RESID 54 (N): CA 53.212 53.212 53.580 -0.368 RESID 54 (N): CB 38.801 38.801 38.611 0.190 RESID 54 (N): H 8.532 8.532 8.777 -0.245 RESID 55 (D): N 121.271 121.271 127.389 -6.118 RESID 55 (D): HA 4.574 4.574 4.660 -0.086 RESID 55 (D): C 174.105 174.105 176.350 -2.245 RESID 55 (D): CA 54.159 54.159 52.747 1.412 RESID 55 (D): CB 41.040 41.040 41.034 0.006 RESID 55 (D): H 8.297 8.297 8.509 -0.212 RESID 56 (G): N 109.368 109.368 107.629 1.739 RESID 56 (G): C 171.941 171.941 174.245 -2.304 RESID 56 (G): CA 45.511 45.511 45.562 -0.051 RESID 56 (G): H 8.497 8.497 7.635 0.862 RESID 57 (T): N 113.628 113.628 110.508 3.120 RESID 57 (T): HA 4.275 4.275 3.895 0.380 RESID 57 (T): C 171.744 171.744 173.780 -2.036 RESID 57 (T): CA 62.240 62.240 63.100 -0.860 RESID 57 (T): CB 69.941 69.941 67.955 1.986 RESID 57 (T): H 8.156 8.156 8.161 -0.005 RESID 58 (R): N 124.521 124.521 126.553 -2.032 RESID 58 (R): HA 4.620 4.620 4.562 0.058 RESID 58 (R): C 171.187 171.187 175.009 -3.822 RESID 58 (R): CA 53.969 53.969 54.460 -0.491 RESID 58 (R): CB 30.146 30.146 30.449 -0.303 RESID 58 (R): H 8.322 8.322 8.375 -0.053 RESID 59 (P): HA 4.382 4.382 4.270 0.112 RESID 59 (P): CA 62.903 62.903 63.299 -0.396 RESID 59 (P): CB 32.193 32.193 32.304 -0.111 RESID 60 (K): N 122.142 122.142 118.063 4.079 RESID 60 (K): HA 4.203 4.203 4.370 -0.167 RESID 60 (K): CA 56.328 56.328 55.649 0.679 RESID 60 (K): CB 32.805 32.805 32.127 0.678 RESID 60 (K): H 8.513 8.513 8.346 0.167 RESID 61 (M): N 122.695 122.695 121.946 0.749 RESID 61 (M): HA 4.598 4.598 4.554 0.044 RESID 61 (M): C 173.077 173.077 175.686 -2.609 RESID 61 (M): CA 55.296 55.296 53.746 1.550 RESID 61 (M): CB 34.491 34.491 32.323 2.168 RESID 61 (M): H 8.446 8.446 7.770 0.676 RESID 62 (T): N 115.170 115.170 117.664 -2.494 RESID 62 (T): HA 4.620 4.620 4.667 -0.047 RESID 62 (T): C 170.881 170.881 173.736 -2.855 RESID 62 (T): CA 59.858 59.858 59.685 0.173 RESID 62 (T): CB 68.752 68.752 69.099 -0.347 RESID 62 (T): H 8.437 8.437 8.262 0.175 RESID 63 (P): HA 4.274 4.274 4.069 0.205 RESID 63 (P): CA 65.374 65.374 66.284 -0.910 RESID 63 (P): CB 31.763 31.763 31.882 -0.119 RESID 64 (E): N 118.596 118.596 116.495 2.101 RESID 64 (E): HA 4.063 4.063 4.045 0.018 RESID 64 (E): CA 59.613 59.613 60.009 -0.396 RESID 64 (E): CB 29.017 29.017 29.121 -0.104 RESID 64 (E): H 8.813 8.813 8.834 -0.021 RESID 65 (Q): N 121.250 121.250 118.756 2.494 RESID 65 (Q): HA 4.046 4.046 3.949 0.097 RESID 65 (Q): CA 58.116 58.116 59.220 -1.104 RESID 65 (Q): CB 28.711 28.711 28.645 0.066 RESID 65 (Q): H 7.964 7.964 7.536 0.428 RESID 66 (M): N 120.082 120.082 116.949 3.133 RESID 66 (M): HA 4.156 4.156 4.113 0.043 RESID 66 (M): CA 58.241 58.241 58.262 -0.021 RESID 66 (M): CB 32.558 32.558 31.382 1.176 RESID 66 (M): H 8.429 8.429 7.859 0.570 RESID 67 (A): N 122.222 122.222 123.525 -1.303 RESID 67 (A): HA 4.157 4.157 4.121 0.036 RESID 67 (A): CA 54.271 54.271 54.673 -0.402 RESID 67 (A): CB 18.279 18.279 18.230 0.049 RESID 67 (A): H 8.106 8.106 8.145 -0.039 RESID 68 (K): N 120.031 120.031 118.254 1.777 RESID 68 (K): HA 4.127 4.127 3.959 0.168 RESID 68 (K): CA 58.373 58.373 60.040 -1.667 RESID 68 (K): CB 32.604 32.604 32.380 0.224 RESID 68 (K): H 7.815 7.815 8.599 -0.784 RESID 69 (E): N 119.896 119.896 120.032 -0.136 RESID 69 (E): HA 4.123 4.123 4.145 -0.022 RESID 69 (E): CA 58.549 58.549 59.291 -0.742 RESID 69 (E): CB 29.410 29.410 29.546 -0.136 RESID 69 (E): H 8.149 8.149 8.554 -0.405 RESID 70 (M): N 119.261 119.261 118.154 1.107 RESID 70 (M): HA 4.434 4.434 4.209 0.225 RESID 70 (M): C 174.607 174.607 178.592 -3.985 RESID 70 (M): CA 56.884 56.884 59.293 -2.409 RESID 70 (M): CB 32.159 32.159 32.368 -0.209 RESID 70 (M): H 8.215 8.215 8.149 0.066 RESID 71 (S): N 115.618 115.618 117.058 -1.440 RESID 71 (S): HA 4.265 4.265 4.193 0.072 RESID 71 (S): CA 60.463 60.463 61.939 -1.476 RESID 71 (S): CB 63.135 63.135 62.425 0.709 RESID 71 (S): H 8.161 8.161 8.502 -0.341 RESID 72 (E): N 122.328 122.328 120.322 2.006 RESID 72 (E): HA 4.113 4.113 4.141 -0.028 RESID 72 (E): CA 58.116 58.116 58.734 -0.618 RESID 72 (E): CB 29.427 29.427 29.375 0.052 RESID 72 (E): H 8.247 8.247 7.674 0.573 RESID 73 (F): N 120.564 120.564 119.059 1.505 RESID 73 (F): HA 4.400 4.400 4.271 0.129 RESID 73 (F): CA 59.497 59.497 60.882 -1.385 RESID 73 (F): CB 39.182 39.182 39.841 -0.659 RESID 73 (F): H 8.126 8.126 7.953 0.173 RESID 74 (L): N 120.761 120.761 117.383 3.378 RESID 74 (L): HA 4.152 4.152 4.257 -0.105 RESID 74 (L): CA 55.890 55.890 55.543 0.347 RESID 74 (L): CB 42.106 42.106 42.144 -0.038 RESID 74 (L): H 8.127 8.127 8.415 -0.288 RESID 75 (S): N 115.178 115.178 115.459 -0.281 RESID 75 (S): HA 4.357 4.357 4.205 0.152 RESID 75 (S): CA 58.921 58.921 60.030 -1.109 RESID 75 (S): CB 63.534 63.534 62.050 1.484 RESID 75 (S): H 8.003 8.003 7.704 0.299 RESID 76 (R): N 122.367 122.367 126.520 -4.153 RESID 76 (R): HA 4.314 4.314 4.218 0.096 RESID 76 (R): CA 56.406 56.406 57.483 -1.077 RESID 76 (R): CB 30.832 30.832 30.569 0.263 RESID 76 (R): H 7.985 7.985 8.143 -0.158 RESID 77 (G): N 109.723 109.723 109.137 0.586 RESID 77 (G): CA 44.400 44.400 45.478 -1.078 RESID 77 (G): H 8.151 8.151 8.653 -0.502 RESID 78 (P): HA 4.365 4.365 4.580 -0.215 RESID 78 (P): C 173.976 173.976 176.053 -2.077 RESID 78 (P): CA 63.226 63.226 62.814 0.412 RESID 78 (P): CB 32.028 32.028 33.323 -1.295 N HA C CA CB H RESID 8 (Q): 3.203 -0.023 -3.684 -0.585 0.772 -0.339 RESID 9 (A): -0.136 0.036 -2.147 -0.295 0.215 0.937 RESID 10 (V): 0.746 0.107 -2.723 0.049 0.683 -0.139 RESID 11 (L): 1.847 0.322 -1.695 -0.895 0.383 -0.883 RESID 12 (E): 2.514 0.280 -3.596 -1.146 0.176 0.356 RESID 13 (Q): 1.631 -0.071 -3.865 -0.365 -0.150 -0.318 RESID 14 (E): 0.671 0.061 -2.808 -0.015 0.072 0.266 RESID 15 (R): 0.376 0.043 -3.036 -0.350 -0.255 -0.327 RESID 16 (R): 1.892 -0.106 -2.154 -0.200 -0.192 -0.143 RESID 17 (D): 1.671 0.130 -2.518 -0.018 -0.724 0.373 RESID 18 (R): 3.290 0.117 -3.015 -0.376 -0.255 -0.067 RESID 19 (E): -0.409 0.049 -6.332 -0.405 -0.223 -0.058 RESID 20 (L): 1.203 0.182 -3.973 -0.361 0.541 -0.518 RESID 21 (A): -0.689 0.153 -2.354 -0.353 -0.061 0.029 RESID 22 (L): 0.041 0.159 -2.892 -0.759 0.128 -0.155 RESID 23 (R): 0.672 0.216 -2.858 -1.465 0.012 -0.129 RESID 24 (I): 1.871 0.231 -2.670 -1.256 0.810 -0.073 RESID 25 (A): 1.416 0.347 -2.445 -1.423 0.366 -0.059 RESID 26 (Q): 1.586 0.209 -3.604 -1.088 0.537 -0.125 RESID 27 (S): -0.942 0.206 -3.774 -1.707 0.553 0.027 RESID 28 (E): 1.565 0.123 -3.689 -0.858 0.291 0.073 RESID 29 (A): 1.157 0.022 -2.106 -0.925 -0.242 -0.055 RESID 30 (E): 3.196 -0.142 -2.324 1.003 -0.591 0.438 RESID 31 (L): 2.295 0.315 -0.344 -0.315 2.256 -0.169 RESID 32 (I): 2.606 -0.032 ----- 0.009 -1.081 0.421 RESID 33 (S): 4.100 0.311 ----- -0.426 1.750 0.005 RESID 34 (D): 2.734 0.302 -2.519 -0.947 -0.171 0.308 RESID 35 (E): 1.460 0.264 -3.149 -1.374 -0.044 0.184 RESID 36 (A): 2.158 0.285 -3.060 -1.486 0.663 0.378 RESID 37 (Q): 0.931 0.209 -3.751 -0.991 0.808 0.575 RESID 38 (A): 1.186 0.250 ----- -1.132 0.243 -0.193 RESID 39 (D): -0.951 0.185 ----- -2.392 0.522 -0.063 RESID 40 (L): 2.125 0.199 ----- -0.825 0.591 -0.222 RESID 41 (A): -0.871 0.152 ----- -1.083 0.038 0.091 RESID 42 (L): 1.531 0.355 ----- -1.342 0.502 -0.368 RESID 43 (R): 3.198 0.141 ----- -0.764 -0.401 0.118 RESID 44 (R): 2.627 0.121 -3.592 -0.723 0.246 0.046 RESID 45 (S): 1.814 0.044 -4.635 0.940 -0.134 0.643 RESID 46 (L): -5.066 0.211 ----- -1.209 -0.303 -0.698 RESID 47 (D): 3.053 0.087 -3.199 -0.455 1.023 0.231 RESID 48 (S): -0.704 0.151 -4.018 -1.513 0.498 0.742 RESID 49 (Y): 0.787 -0.016 ----- 1.520 1.263 1.195 RESID 50 (P): ----- -0.027 -2.571 0.474 -0.653 ----- RESID 51 (V): 4.528 -0.290 -2.485 0.355 0.390 0.323 RESID 52 (S): 0.933 -0.128 -2.258 -0.287 0.096 0.075 RESID 53 (K): 0.312 -0.137 -1.941 0.464 -1.629 0.237 RESID 54 (N): -2.392 0.020 -3.230 -0.368 0.190 -0.245 RESID 55 (D): -6.118 -0.086 -2.245 1.412 0.006 -0.212 RESID 56 (G): 1.739 ----- -2.304 -0.051 ----- 0.862 RESID 57 (T): 3.120 0.380 -2.036 -0.860 1.986 -0.005 RESID 58 (R): -2.032 0.058 -3.822 -0.491 -0.303 -0.053 RESID 59 (P): ----- 0.112 ----- -0.396 -0.111 ----- RESID 60 (K): 4.079 -0.167 ----- 0.679 0.678 0.167 RESID 61 (M): 0.749 0.044 -2.609 1.550 2.168 0.676 RESID 62 (T): -2.494 -0.047 -2.855 0.173 -0.347 0.175 RESID 63 (P): ----- 0.205 ----- -0.910 -0.119 ----- RESID 64 (E): 2.101 0.018 ----- -0.396 -0.104 -0.021 RESID 65 (Q): 2.494 0.097 ----- -1.104 0.066 0.428 RESID 66 (M): 3.133 0.043 ----- -0.021 1.176 0.570 RESID 67 (A): -1.303 0.036 ----- -0.402 0.049 -0.039 RESID 68 (K): 1.777 0.168 ----- -1.667 0.224 -0.784 RESID 69 (E): -0.136 -0.022 ----- -0.742 -0.136 -0.405 RESID 70 (M): 1.107 0.225 -3.985 -2.409 -0.209 0.066 RESID 71 (S): -1.440 0.072 ----- -1.476 0.709 -0.341 RESID 72 (E): 2.006 -0.028 ----- -0.618 0.052 0.573 RESID 73 (F): 1.505 0.129 ----- -1.385 -0.659 0.173 RESID 74 (L): 3.378 -0.105 ----- 0.347 -0.038 -0.288 RESID 75 (S): -0.281 0.152 ----- -1.109 1.484 0.299 RESID 76 (R): -4.153 0.096 ----- -1.077 0.263 -0.158 RESID 77 (G): 0.586 ----- ----- -1.078 ----- -0.502 RESID 78 (P): ----- -0.215 -2.077 0.412 -1.295 ----- DATA CS_STAT_INFO N RMS: 2.258 ppm Count: 68 Average Difference: -0.965 +/- 2.057 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 74 Average Difference: -0.108 +/- 0.149 ppm DATA CS_STAT_INFO C RMS: 3.099 ppm Count: 46 Average Difference: 2.958 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 72 Average Difference: 0.567 +/- 0.818 ppm DATA CS_STAT_INFO CB RMS: 0.743 ppm Count: 70 Average Difference: -0.227 +/- 0.712 ppm DATA CS_STAT_INFO HN RMS: 0.399 ppm Count: 68 Average Difference: -0.051 +/- 0.399 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 120.879 -0.596 RESID 7 (Q): HA 4.135 4.135 4.076 0.059 RESID 7 (Q): C 174.902 174.902 177.991 -3.089 RESID 7 (Q): CA 57.318 57.318 58.599 -1.281 RESID 7 (Q): CB 28.700 28.700 28.043 0.657 RESID 7 (Q): H 8.340 8.340 8.669 -0.329 RESID 8 (Q): N 120.710 120.710 118.849 1.861 RESID 8 (Q): HA 4.047 4.047 4.123 -0.076 RESID 8 (Q): C 174.564 174.564 178.117 -3.553 RESID 8 (Q): CA 58.101 58.101 58.709 -0.608 RESID 8 (Q): CB 28.494 28.494 27.781 0.713 RESID 8 (Q): H 8.434 8.434 8.541 -0.107 RESID 9 (A): N 122.740 122.740 122.025 0.715 RESID 9 (A): HA 4.193 4.193 4.192 0.001 RESID 9 (A): C 177.504 177.504 179.421 -1.917 RESID 9 (A): CA 54.582 54.582 54.914 -0.332 RESID 9 (A): CB 18.131 18.131 18.096 0.035 RESID 9 (A): H 8.144 8.144 7.884 0.260 RESID 10 (V): N 120.344 120.344 118.875 1.469 RESID 10 (V): HA 3.795 3.795 3.628 0.167 RESID 10 (V): C 175.143 175.143 177.862 -2.719 RESID 10 (V): CA 65.426 65.426 65.422 0.004 RESID 10 (V): CB 32.068 32.068 31.901 0.168 RESID 10 (V): H 7.854 7.854 7.850 0.004 RESID 11 (L): N 121.896 121.896 120.210 1.686 RESID 11 (L): HA 4.135 4.135 3.872 0.263 RESID 11 (L): C 177.143 177.143 178.280 -1.137 RESID 11 (L): CA 57.690 57.690 58.364 -0.674 RESID 11 (L): CB 41.643 41.643 41.600 0.043 RESID 11 (L): H 7.936 7.936 8.792 -0.856 RESID 12 (E): N 120.197 120.197 118.521 1.676 RESID 12 (E): HA 4.140 4.140 3.822 0.318 RESID 12 (E): C 175.602 175.602 178.970 -3.368 RESID 12 (E): CA 58.506 58.506 59.419 -0.913 RESID 12 (E): CB 29.257 29.257 28.861 0.396 RESID 12 (E): H 8.310 8.310 8.139 0.171 RESID 13 (Q): N 120.843 120.843 120.086 0.757 RESID 13 (Q): HA 3.918 3.918 4.032 -0.114 RESID 13 (Q): C 174.656 174.656 178.404 -3.748 RESID 13 (Q): CA 58.421 58.421 58.696 -0.275 RESID 13 (Q): CB 28.104 28.104 28.284 -0.180 RESID 13 (Q): H 8.073 8.073 8.279 -0.206 RESID 14 (E): N 119.589 119.589 119.622 -0.033 RESID 14 (E): HA 4.098 4.098 3.977 0.121 RESID 14 (E): C 176.412 176.412 179.188 -2.776 RESID 14 (E): CA 59.276 59.276 59.527 -0.251 RESID 14 (E): CB 29.319 29.319 29.345 -0.026 RESID 14 (E): H 8.340 8.340 7.908 0.432 RESID 15 (R): N 120.353 120.353 119.320 1.033 RESID 15 (R): HA 3.980 3.980 3.958 0.022 RESID 15 (R): C 175.896 175.896 178.758 -2.862 RESID 15 (R): CA 59.503 59.503 59.620 -0.117 RESID 15 (R): CB 29.834 29.834 30.105 -0.271 RESID 15 (R): H 7.995 7.995 8.420 -0.425 RESID 16 (R): N 120.490 120.490 119.781 0.709 RESID 16 (R): HA 4.034 4.034 4.115 -0.081 RESID 16 (R): C 176.476 176.476 178.107 -1.631 RESID 16 (R): CA 59.368 59.368 59.563 -0.195 RESID 16 (R): CB 29.832 29.832 30.127 -0.295 RESID 16 (R): H 8.169 8.169 8.241 -0.072 RESID 17 (D): N 120.965 120.965 119.053 1.912 RESID 17 (D): HA 4.439 4.439 4.268 0.171 RESID 17 (D): C 176.291 176.291 178.759 -2.468 RESID 17 (D): CA 57.252 57.252 57.656 -0.404 RESID 17 (D): CB 39.909 39.909 40.743 -0.834 RESID 17 (D): H 8.684 8.684 8.352 0.332 RESID 18 (R): N 122.128 122.128 118.740 3.388 RESID 18 (R): HA 4.131 4.131 3.960 0.171 RESID 18 (R): C 175.897 175.897 178.762 -2.865 RESID 18 (R): CA 59.153 59.153 59.672 -0.519 RESID 18 (R): CB 30.127 30.127 30.273 -0.146 RESID 18 (R): H 8.183 8.183 8.118 0.065 RESID 19 (E): N 120.044 120.044 120.298 -0.254 RESID 19 (E): HA 4.017 4.017 3.928 0.089 RESID 19 (E): C 172.902 172.902 179.230 -6.328 RESID 19 (E): CA 59.189 59.189 59.571 -0.382 RESID 19 (E): CB 29.304 29.304 29.456 -0.152 RESID 19 (E): H 8.207 8.207 8.013 0.194 RESID 20 (L): N 121.172 121.172 119.967 1.205 RESID 20 (L): HA 4.132 4.132 3.932 0.200 RESID 20 (L): C 174.935 174.935 178.996 -4.061 RESID 20 (L): CA 57.876 57.876 58.188 -0.312 RESID 20 (L): CB 41.670 41.670 41.122 0.548 RESID 20 (L): H 8.102 8.102 8.160 -0.058 RESID 21 (A): N 120.754 120.754 121.510 -0.756 RESID 21 (A): HA 4.087 4.087 3.906 0.181 RESID 21 (A): C 177.689 177.689 179.993 -2.304 RESID 21 (A): CA 54.670 54.670 55.029 -0.359 RESID 21 (A): CB 17.987 17.987 18.080 -0.093 RESID 21 (A): H 7.864 7.864 7.959 -0.095 RESID 22 (L): N 119.357 119.357 119.285 0.072 RESID 22 (L): HA 4.177 4.177 3.982 0.196 RESID 22 (L): C 175.842 175.842 178.818 -2.976 RESID 22 (L): CA 57.057 57.057 58.114 -1.057 RESID 22 (L): CB 41.963 41.963 41.898 0.065 RESID 22 (L): H 7.901 7.901 8.333 -0.432 RESID 23 (R): N 120.416 120.416 119.225 1.191 RESID 23 (R): HA 4.151 4.151 3.915 0.236 RESID 23 (R): C 176.236 176.236 179.086 -2.850 RESID 23 (R): CA 58.534 58.534 59.869 -1.335 RESID 23 (R): CB 30.157 30.157 30.147 0.010 RESID 23 (R): H 7.890 7.890 7.879 0.011 RESID 24 (I): N 121.088 121.088 119.544 1.544 RESID 24 (I): HA 3.877 3.877 3.622 0.255 RESID 24 (I): C 174.946 174.946 177.677 -2.731 RESID 24 (I): CA 63.614 63.614 65.101 -1.487 RESID 24 (I): CB 38.215 38.215 37.344 0.871 RESID 24 (I): H 8.254 8.254 8.283 -0.029 RESID 25 (A): N 124.216 124.216 122.139 2.077 RESID 25 (A): HA 4.222 4.222 3.823 0.399 RESID 25 (A): C 176.883 176.883 179.770 -2.887 RESID 25 (A): CA 54.073 54.073 55.240 -1.167 RESID 25 (A): CB 18.477 18.477 18.000 0.477 RESID 25 (A): H 8.053 8.053 8.050 0.003 RESID 26 (Q): N 118.617 118.617 115.700 2.917 RESID 26 (Q): HA 4.203 4.203 4.026 0.177 RESID 26 (Q): C 174.564 174.564 178.595 -4.031 RESID 26 (Q): CA 57.219 57.219 58.431 -1.212 RESID 26 (Q): CB 28.869 28.869 28.523 0.346 RESID 26 (Q): H 8.269 8.269 8.282 -0.013 RESID 27 (S): N 116.340 116.340 116.425 -0.085 RESID 27 (S): HA 4.350 4.350 4.240 0.110 RESID 27 (S): C 172.902 172.902 176.284 -3.382 RESID 27 (S): CA 59.941 59.941 61.275 -1.334 RESID 27 (S): CB 63.458 63.458 62.806 0.652 RESID 27 (S): H 8.195 8.195 8.291 -0.096 RESID 28 (E): N 122.168 122.168 120.881 1.287 RESID 28 (E): HA 4.167 4.167 4.099 0.068 RESID 28 (E): C 174.568 174.568 178.488 -3.920 RESID 28 (E): CA 57.876 57.876 58.784 -0.908 RESID 28 (E): CB 29.960 29.960 29.582 0.378 RESID 28 (E): H 8.316 8.316 8.520 -0.204 RESID 29 (A): N 122.950 122.950 122.115 0.835 RESID 29 (A): HA 4.203 4.203 4.217 -0.014 RESID 29 (A): C 176.938 176.938 179.066 -2.128 RESID 29 (A): CA 53.357 53.357 54.205 -0.848 RESID 29 (A): CB 18.853 18.853 19.136 -0.283 RESID 29 (A): H 8.029 8.029 8.067 -0.038 RESID 30 (E): N 119.092 119.092 116.651 2.441 RESID 30 (E): HA 4.154 4.154 4.262 -0.108 RESID 30 (E): C 174.531 174.531 176.993 -2.462 RESID 30 (E): CA 57.089 57.089 56.370 0.719 RESID 30 (E): CB 29.941 29.941 30.452 -0.511 RESID 30 (E): H 8.104 8.104 7.743 0.361 RESID 31 (L): N 122.322 122.322 120.194 2.128 RESID 31 (L): HA 4.288 4.288 3.989 0.299 RESID 31 (L): C 176.006 176.006 176.656 -0.650 RESID 31 (L): CA 55.698 55.698 55.968 -0.269 RESID 31 (L): CB 42.118 42.118 39.765 2.353 RESID 31 (L): H 8.016 8.016 8.201 -0.185 RESID 32 (I): N 121.365 121.365 120.012 1.353 RESID 32 (I): HA 4.152 4.152 4.126 0.026 RESID 32 (I): CA 61.344 61.344 62.297 -0.953 RESID 32 (I): CB 38.529 38.529 39.055 -0.526 RESID 32 (I): H 8.050 8.050 8.171 -0.121 RESID 33 (S): N 120.203 120.203 116.602 3.601 RESID 33 (S): HA 4.409 4.409 4.360 0.049 RESID 33 (S): CA 58.468 58.468 58.576 -0.108 RESID 33 (S): CB 64.021 64.021 61.378 2.643 RESID 33 (S): H 8.391 8.391 8.450 -0.059 RESID 34 (D): N 123.136 123.136 122.871 0.265 RESID 34 (D): HA 4.494 4.494 4.243 0.251 RESID 34 (D): C 175.121 175.121 177.131 -2.010 RESID 34 (D): CA 55.680 55.680 57.084 -1.404 RESID 34 (D): CB 40.678 40.678 41.072 -0.394 RESID 34 (D): H 8.629 8.629 8.302 0.327 RESID 35 (E): N 121.638 121.638 120.654 0.984 RESID 35 (E): HA 4.108 4.108 3.928 0.180 RESID 35 (E): C 174.886 174.886 178.189 -3.303 RESID 35 (E): CA 58.585 58.585 59.584 -0.999 RESID 35 (E): CB 29.533 29.533 29.579 -0.046 RESID 35 (E): H 8.579 8.579 8.308 0.271 RESID 36 (A): N 123.946 123.946 122.012 1.934 RESID 36 (A): HA 4.229 4.229 3.999 0.230 RESID 36 (A): C 177.012 177.012 180.034 -3.022 RESID 36 (A): CA 53.808 53.808 55.355 -1.546 RESID 36 (A): CB 18.545 18.545 17.962 0.583 RESID 36 (A): H 8.235 8.235 8.243 -0.008 RESID 37 (Q): N 118.885 118.885 118.092 0.793 RESID 37 (Q): HA 4.126 4.126 3.923 0.203 RESID 37 (Q): C 174.897 174.897 178.512 -3.615 RESID 37 (Q): CA 57.401 57.401 58.655 -1.254 RESID 37 (Q): CB 28.781 28.781 28.230 0.551 RESID 37 (Q): H 8.295 8.295 7.764 0.531 RESID 38 (A): N 124.163 124.163 122.951 1.212 RESID 38 (A): HA 4.174 4.174 3.903 0.271 RESID 38 (A): CA 54.096 54.096 55.288 -1.192 RESID 38 (A): CB 18.456 18.456 18.162 0.294 RESID 38 (A): H 8.217 8.217 8.277 -0.060 RESID 39 (D): N 119.226 119.226 120.012 -0.786 RESID 39 (D): HA 4.476 4.476 4.263 0.213 RESID 39 (D): CA 55.844 55.844 58.387 -2.543 RESID 39 (D): CB 40.979 40.979 40.514 0.465 RESID 39 (D): H 8.145 8.145 8.029 0.116 RESID 40 (L): N 121.976 121.976 119.939 2.037 RESID 40 (L): HA 4.065 4.065 3.862 0.203 RESID 40 (L): CA 57.130 57.130 58.025 -0.895 RESID 40 (L): CB 41.962 41.962 41.620 0.342 RESID 40 (L): H 8.018 8.018 8.260 -0.242 RESID 41 (A): N 121.547 121.547 122.024 -0.477 RESID 41 (A): HA 4.100 4.100 3.963 0.137 RESID 41 (A): CA 54.059 54.059 55.183 -1.124 RESID 41 (A): CB 18.196 18.196 18.215 -0.019 RESID 41 (A): H 8.076 8.076 8.143 -0.067 RESID 42 (L): N 119.599 119.599 117.613 1.986 RESID 42 (L): HA 4.197 4.197 3.975 0.222 RESID 42 (L): CA 56.402 56.402 57.436 -1.034 RESID 42 (L): CB 42.026 42.026 41.696 0.330 RESID 42 (L): H 7.832 7.832 8.265 -0.433 RESID 43 (R): N 120.126 120.126 117.668 2.458 RESID 43 (R): HA 4.121 4.121 4.070 0.051 RESID 43 (R): CA 57.678 57.678 58.266 -0.588 RESID 43 (R): CB 30.194 30.194 30.547 -0.353 RESID 43 (R): H 8.047 8.047 8.257 -0.210 RESID 44 (R): N 120.206 120.206 118.039 2.167 RESID 44 (R): HA 4.239 4.239 4.235 0.004 RESID 44 (R): C 173.165 173.165 177.017 -3.852 RESID 44 (R): CA 57.111 57.111 57.514 -0.403 RESID 44 (R): CB 30.592 30.592 30.632 -0.040 RESID 44 (R): H 8.206 8.206 7.887 0.319 RESID 45 (S): N 116.312 116.312 116.869 -0.557 RESID 45 (S): HA 4.369 4.369 4.323 0.046 RESID 45 (S): C 170.903 170.903 175.327 -4.424 RESID 45 (S): CA 59.151 59.151 58.340 0.811 RESID 45 (S): CB 63.539 63.539 63.232 0.307 RESID 45 (S): H 8.171 8.171 7.659 0.512 RESID 46 (L): N 123.524 123.524 128.597 -5.073 RESID 46 (L): HA 4.290 4.290 4.150 0.140 RESID 46 (L): CA 55.719 55.719 56.055 -0.336 RESID 46 (L): CB 42.071 42.071 42.360 -0.289 RESID 46 (L): H 8.168 8.168 8.202 -0.034 RESID 47 (D): N 119.853 119.853 116.786 3.067 RESID 47 (D): HA 4.537 4.537 4.499 0.038 RESID 47 (D): C 173.143 173.143 176.822 -3.679 RESID 47 (D): CA 54.739 54.739 54.379 0.360 RESID 47 (D): CB 40.937 40.937 40.837 0.100 RESID 47 (D): H 8.154 8.154 8.296 -0.142 RESID 48 (S): N 114.867 114.867 117.537 -2.670 RESID 48 (S): HA 4.340 4.340 4.114 0.226 RESID 48 (S): C 170.816 170.816 174.604 -3.788 RESID 48 (S): CA 58.345 58.345 59.551 -1.206 RESID 48 (S): CB 63.835 63.835 62.885 0.950 RESID 48 (S): H 7.960 7.960 7.352 0.608 RESID 49 (Y): N 123.355 123.355 120.090 3.265 RESID 49 (Y): HA 4.735 4.735 4.718 0.017 RESID 49 (Y): CA 56.141 56.141 54.259 1.882 RESID 49 (Y): CB 38.144 38.144 36.966 1.178 RESID 49 (Y): H 8.102 8.102 6.650 1.452 RESID 50 (P): HA 4.427 4.427 4.436 -0.009 RESID 50 (P): C 173.908 173.908 176.353 -2.445 RESID 50 (P): CA 63.045 63.045 62.473 0.572 RESID 50 (P): CB 31.892 31.892 32.562 -0.670 RESID 51 (V): N 120.746 120.746 120.357 0.389 RESID 51 (V): HA 4.088 4.088 4.169 -0.081 RESID 51 (V): C 173.504 173.504 176.061 -2.557 RESID 51 (V): CA 62.302 62.302 62.939 -0.637 RESID 51 (V): CB 32.866 32.866 31.464 1.402 RESID 51 (V): H 8.270 8.270 8.332 -0.062 RESID 52 (S): N 119.837 119.837 125.151 -5.314 RESID 52 (S): HA 4.429 4.429 4.632 -0.203 RESID 52 (S): C 171.799 171.799 173.560 -1.761 RESID 52 (S): CA 58.088 58.088 57.699 0.389 RESID 52 (S): CB 63.948 63.948 63.874 0.074 RESID 52 (S): H 8.493 8.493 8.705 -0.212 RESID 53 (K): N 123.948 123.948 126.859 -2.911 RESID 53 (K): HA 4.271 4.271 4.358 -0.087 RESID 53 (K): C 173.547 173.547 176.050 -2.503 RESID 53 (K): CA 56.500 56.500 55.957 0.543 RESID 53 (K): CB 32.967 32.967 32.808 0.159 RESID 53 (K): H 8.531 8.531 8.619 -0.088 RESID 54 (N): N 119.853 119.853 126.232 -6.379 RESID 54 (N): HA 4.699 4.699 4.861 -0.162 RESID 54 (N): C 172.115 172.115 174.908 -2.793 RESID 54 (N): CA 53.212 53.212 52.460 0.752 RESID 54 (N): CB 38.801 38.801 38.021 0.780 RESID 54 (N): H 8.532 8.532 8.798 -0.266 RESID 55 (D): N 121.271 121.271 120.734 0.537 RESID 55 (D): HA 4.574 4.574 4.542 0.032 RESID 55 (D): C 174.105 174.105 177.291 -3.186 RESID 55 (D): CA 54.159 54.159 54.473 -0.314 RESID 55 (D): CB 41.040 41.040 40.853 0.187 RESID 55 (D): H 8.297 8.297 8.021 0.276 RESID 56 (G): N 109.368 109.368 107.643 1.725 RESID 56 (G): C 171.941 171.941 174.522 -2.581 RESID 56 (G): CA 45.511 45.511 45.242 0.269 RESID 56 (G): H 8.497 8.497 8.464 0.033 RESID 57 (T): N 113.628 113.628 112.334 1.294 RESID 57 (T): HA 4.275 4.275 4.508 -0.233 RESID 57 (T): C 171.744 171.744 174.044 -2.300 RESID 57 (T): CA 62.240 62.240 60.941 1.299 RESID 57 (T): CB 69.941 69.941 70.132 -0.191 RESID 57 (T): H 8.156 8.156 8.627 -0.471 RESID 58 (R): N 124.521 124.521 125.395 -0.874 RESID 58 (R): HA 4.620 4.620 4.507 0.113 RESID 58 (R): C 171.187 171.187 175.449 -4.262 RESID 58 (R): CA 53.969 53.969 55.020 -1.051 RESID 58 (R): CB 30.146 30.146 29.983 0.163 RESID 58 (R): H 8.322 8.322 8.292 0.030 RESID 59 (P): HA 4.382 4.382 4.507 -0.125 RESID 59 (P): CA 62.903 62.903 62.700 0.203 RESID 59 (P): CB 32.193 32.193 32.617 -0.424 RESID 60 (K): N 122.142 122.142 118.714 3.428 RESID 60 (K): HA 4.203 4.203 4.524 -0.321 RESID 60 (K): CA 56.328 56.328 55.592 0.736 RESID 60 (K): CB 32.805 32.805 34.005 -1.200 RESID 60 (K): H 8.513 8.513 8.235 0.278 RESID 61 (M): N 122.695 122.695 123.386 -0.691 RESID 61 (M): HA 4.598 4.598 4.635 -0.036 RESID 61 (M): C 173.077 173.077 176.193 -3.116 RESID 61 (M): CA 55.296 55.296 53.956 1.340 RESID 61 (M): CB 34.491 34.491 33.465 1.026 RESID 61 (M): H 8.446 8.446 8.511 -0.065 RESID 62 (T): N 115.170 115.170 116.721 -1.551 RESID 62 (T): HA 4.620 4.620 4.659 -0.039 RESID 62 (T): C 170.881 170.881 174.355 -3.474 RESID 62 (T): CA 59.858 59.858 59.139 0.719 RESID 62 (T): CB 68.752 68.752 69.021 -0.269 RESID 62 (T): H 8.437 8.437 8.543 -0.106 RESID 63 (P): HA 4.274 4.274 4.040 0.234 RESID 63 (P): CA 65.374 65.374 66.028 -0.655 RESID 63 (P): CB 31.763 31.763 31.814 -0.051 RESID 64 (E): N 118.596 118.596 116.646 1.950 RESID 64 (E): HA 4.063 4.063 4.044 0.019 RESID 64 (E): CA 59.613 59.613 59.810 -0.198 RESID 64 (E): CB 29.017 29.017 29.287 -0.270 RESID 64 (E): H 8.813 8.813 8.838 -0.025 RESID 65 (Q): N 121.250 121.250 118.697 2.553 RESID 65 (Q): HA 4.046 4.046 3.983 0.063 RESID 65 (Q): CA 58.116 58.116 59.183 -1.067 RESID 65 (Q): CB 28.711 28.711 28.642 0.069 RESID 65 (Q): H 7.964 7.964 8.056 -0.092 RESID 66 (M): N 120.082 120.082 117.231 2.851 RESID 66 (M): HA 4.156 4.156 4.098 0.058 RESID 66 (M): CA 58.241 58.241 58.446 -0.205 RESID 66 (M): CB 32.558 32.558 31.462 1.096 RESID 66 (M): H 8.429 8.429 7.883 0.546 RESID 67 (A): N 122.222 122.222 122.810 -0.588 RESID 67 (A): HA 4.157 4.157 3.977 0.180 RESID 67 (A): CA 54.271 54.271 55.250 -0.979 RESID 67 (A): CB 18.279 18.279 17.957 0.322 RESID 67 (A): H 8.106 8.106 8.084 0.022 RESID 68 (K): N 120.031 120.031 119.568 0.463 RESID 68 (K): HA 4.127 4.127 4.059 0.068 RESID 68 (K): CA 58.373 58.373 59.340 -0.967 RESID 68 (K): CB 32.604 32.604 32.484 0.120 RESID 68 (K): H 7.815 7.815 8.221 -0.406 RESID 69 (E): N 119.896 119.896 119.245 0.651 RESID 69 (E): HA 4.123 4.123 4.100 0.023 RESID 69 (E): CA 58.549 58.549 59.398 -0.849 RESID 69 (E): CB 29.410 29.410 29.446 -0.036 RESID 69 (E): H 8.149 8.149 8.194 -0.045 RESID 70 (M): N 119.261 119.261 118.616 0.645 RESID 70 (M): HA 4.434 4.434 4.110 0.324 RESID 70 (M): C 174.607 174.607 178.796 -4.189 RESID 70 (M): CA 56.884 56.884 59.523 -2.639 RESID 70 (M): CB 32.159 32.159 32.549 -0.390 RESID 70 (M): H 8.215 8.215 8.517 -0.302 RESID 71 (S): N 115.618 115.618 114.303 1.315 RESID 71 (S): HA 4.265 4.265 4.144 0.121 RESID 71 (S): CA 60.463 60.463 61.438 -0.975 RESID 71 (S): CB 63.135 63.135 62.831 0.303 RESID 71 (S): H 8.161 8.161 8.400 -0.239 RESID 72 (E): N 122.328 122.328 122.213 0.115 RESID 72 (E): HA 4.113 4.113 4.110 0.003 RESID 72 (E): CA 58.116 58.116 58.732 -0.616 RESID 72 (E): CB 29.427 29.427 29.786 -0.359 RESID 72 (E): H 8.247 8.247 8.146 0.101 RESID 73 (F): N 120.564 120.564 119.917 0.647 RESID 73 (F): HA 4.400 4.400 4.227 0.173 RESID 73 (F): CA 59.497 59.497 61.041 -1.544 RESID 73 (F): CB 39.182 39.182 39.663 -0.481 RESID 73 (F): H 8.126 8.126 7.959 0.167 RESID 74 (L): N 120.761 120.761 118.425 2.336 RESID 74 (L): HA 4.152 4.152 4.092 0.060 RESID 74 (L): CA 55.890 55.890 57.007 -1.117 RESID 74 (L): CB 42.106 42.106 42.242 -0.136 RESID 74 (L): H 8.127 8.127 8.335 -0.208 RESID 75 (S): N 115.178 115.178 111.535 3.643 RESID 75 (S): HA 4.357 4.357 4.629 -0.272 RESID 75 (S): CA 58.921 58.921 57.448 1.473 RESID 75 (S): CB 63.534 63.534 64.597 -1.063 RESID 75 (S): H 8.003 8.003 7.633 0.370 RESID 76 (R): N 122.367 122.367 118.054 4.313 RESID 76 (R): HA 4.314 4.314 4.380 -0.066 RESID 76 (R): CA 56.406 56.406 56.145 0.261 RESID 76 (R): CB 30.832 30.832 32.422 -1.590 RESID 76 (R): H 7.985 7.985 8.231 -0.246 RESID 77 (G): N 109.723 109.723 109.671 0.052 RESID 77 (G): CA 44.400 44.400 45.386 -0.987 RESID 77 (G): H 8.151 8.151 8.326 -0.175 RESID 78 (P): HA 4.365 4.365 4.632 -0.267 RESID 78 (P): C 173.976 173.976 176.503 -2.527 RESID 78 (P): CA 63.226 63.226 62.609 0.617 RESID 78 (P): CB 32.028 32.028 30.251 1.777 N HA C CA CB H RESID 8 (Q): 1.861 -0.076 -3.553 -0.608 0.713 -0.107 RESID 9 (A): 0.715 0.001 -1.917 -0.332 0.035 0.260 RESID 10 (V): 1.469 0.167 -2.719 0.004 0.168 0.004 RESID 11 (L): 1.686 0.263 -1.137 -0.674 0.043 -0.856 RESID 12 (E): 1.676 0.318 -3.368 -0.913 0.396 0.171 RESID 13 (Q): 0.757 -0.114 -3.748 -0.275 -0.180 -0.206 RESID 14 (E): -0.033 0.121 -2.776 -0.251 -0.026 0.432 RESID 15 (R): 1.033 0.022 -2.862 -0.117 -0.271 -0.425 RESID 16 (R): 0.709 -0.081 -1.631 -0.195 -0.295 -0.072 RESID 17 (D): 1.912 0.171 -2.468 -0.404 -0.834 0.332 RESID 18 (R): 3.388 0.171 -2.865 -0.519 -0.146 0.065 RESID 19 (E): -0.254 0.089 -6.328 -0.382 -0.152 0.194 RESID 20 (L): 1.205 0.200 -4.061 -0.312 0.548 -0.058 RESID 21 (A): -0.756 0.181 -2.304 -0.359 -0.093 -0.095 RESID 22 (L): 0.072 0.196 -2.976 -1.057 0.065 -0.432 RESID 23 (R): 1.191 0.236 -2.850 -1.335 0.010 0.011 RESID 24 (I): 1.544 0.255 -2.731 -1.487 0.871 -0.029 RESID 25 (A): 2.077 0.399 -2.887 -1.167 0.477 0.003 RESID 26 (Q): 2.917 0.177 -4.031 -1.212 0.346 -0.013 RESID 27 (S): -0.085 0.110 -3.382 -1.334 0.652 -0.096 RESID 28 (E): 1.287 0.068 -3.920 -0.908 0.378 -0.204 RESID 29 (A): 0.835 -0.014 -2.128 -0.848 -0.283 -0.038 RESID 30 (E): 2.441 -0.108 -2.462 0.719 -0.511 0.361 RESID 31 (L): 2.128 0.299 -0.650 -0.269 2.353 -0.185 RESID 32 (I): 1.353 0.026 ----- -0.953 -0.526 -0.121 RESID 33 (S): 3.601 0.049 ----- -0.108 2.643 -0.059 RESID 34 (D): 0.265 0.251 -2.010 -1.404 -0.394 0.327 RESID 35 (E): 0.984 0.180 -3.303 -0.999 -0.046 0.271 RESID 36 (A): 1.934 0.230 -3.022 -1.546 0.583 -0.008 RESID 37 (Q): 0.793 0.203 -3.615 -1.254 0.551 0.531 RESID 38 (A): 1.212 0.271 ----- -1.192 0.294 -0.060 RESID 39 (D): -0.786 0.213 ----- -2.543 0.465 0.116 RESID 40 (L): 2.037 0.203 ----- -0.895 0.342 -0.242 RESID 41 (A): -0.477 0.137 ----- -1.124 -0.019 -0.067 RESID 42 (L): 1.986 0.222 ----- -1.034 0.330 -0.433 RESID 43 (R): 2.458 0.051 ----- -0.588 -0.353 -0.210 RESID 44 (R): 2.167 0.004 -3.852 -0.403 -0.040 0.319 RESID 45 (S): -0.557 0.046 -4.424 0.811 0.307 0.512 RESID 46 (L): -5.073 0.140 ----- -0.336 -0.289 -0.034 RESID 47 (D): 3.067 0.038 -3.679 0.360 0.100 -0.142 RESID 48 (S): -2.670 0.226 -3.788 -1.206 0.950 0.608 RESID 49 (Y): 3.265 0.017 ----- 1.882 1.178 1.452 RESID 50 (P): ----- -0.009 -2.445 0.572 -0.670 ----- RESID 51 (V): 0.389 -0.081 -2.557 -0.637 1.402 -0.062 RESID 52 (S): -5.314 -0.203 -1.761 0.389 0.074 -0.212 RESID 53 (K): -2.911 -0.087 -2.503 0.543 0.159 -0.088 RESID 54 (N): -6.379 -0.162 -2.793 0.752 0.780 -0.266 RESID 55 (D): 0.537 0.032 -3.186 -0.314 0.187 0.276 RESID 56 (G): 1.725 ----- -2.581 0.269 ----- 0.033 RESID 57 (T): 1.294 -0.233 -2.300 1.299 -0.191 -0.471 RESID 58 (R): -0.874 0.113 -4.262 -1.051 0.163 0.030 RESID 59 (P): ----- -0.125 ----- 0.203 -0.424 ----- RESID 60 (K): 3.428 -0.321 ----- 0.736 -1.200 0.278 RESID 61 (M): -0.691 -0.036 -3.116 1.340 1.026 -0.065 RESID 62 (T): -1.551 -0.039 -3.474 0.719 -0.269 -0.106 RESID 63 (P): ----- 0.234 ----- -0.655 -0.051 ----- RESID 64 (E): 1.950 0.019 ----- -0.198 -0.270 -0.025 RESID 65 (Q): 2.553 0.063 ----- -1.067 0.069 -0.092 RESID 66 (M): 2.851 0.058 ----- -0.205 1.096 0.546 RESID 67 (A): -0.588 0.180 ----- -0.979 0.322 0.022 RESID 68 (K): 0.463 0.068 ----- -0.967 0.120 -0.406 RESID 69 (E): 0.651 0.023 ----- -0.849 -0.036 -0.045 RESID 70 (M): 0.645 0.324 -4.189 -2.639 -0.390 -0.302 RESID 71 (S): 1.315 0.121 ----- -0.975 0.303 -0.239 RESID 72 (E): 0.115 0.003 ----- -0.616 -0.359 0.101 RESID 73 (F): 0.647 0.173 ----- -1.544 -0.481 0.167 RESID 74 (L): 2.336 0.060 ----- -1.117 -0.136 -0.208 RESID 75 (S): 3.643 -0.272 ----- 1.473 -1.063 0.370 RESID 76 (R): 4.313 -0.066 ----- 0.261 -1.590 -0.246 RESID 77 (G): 0.052 ----- ----- -0.987 ----- -0.175 RESID 78 (P): ----- -0.267 -2.527 0.617 1.777 ----- DATA CS_STAT_INFO N RMS: 2.145 ppm Count: 68 Average Difference: -0.814 +/- 1.999 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 74 Average Difference: -0.078 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 3.150 ppm Count: 46 Average Difference: 3.005 +/- 0.957 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 72 Average Difference: 0.468 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.716 ppm Count: 70 Average Difference: -0.162 +/- 0.702 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 68 Average Difference: -0.004 +/- 0.324 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 122.206 -1.923 RESID 7 (Q): HA 4.135 4.135 3.985 0.150 RESID 7 (Q): C 174.902 174.902 178.148 -3.246 RESID 7 (Q): CA 57.318 57.318 58.938 -1.621 RESID 7 (Q): CB 28.700 28.700 27.613 1.087 RESID 7 (Q): H 8.340 8.340 8.869 -0.529 RESID 8 (Q): N 120.710 120.710 117.038 3.672 RESID 8 (Q): HA 4.047 4.047 4.050 -0.003 RESID 8 (Q): C 174.564 174.564 178.203 -3.639 RESID 8 (Q): CA 58.101 58.101 58.694 -0.593 RESID 8 (Q): CB 28.494 28.494 27.781 0.713 RESID 8 (Q): H 8.434 8.434 8.775 -0.341 RESID 9 (A): N 122.740 122.740 122.895 -0.155 RESID 9 (A): HA 4.193 4.193 4.088 0.105 RESID 9 (A): C 177.504 177.504 179.357 -1.853 RESID 9 (A): CA 54.582 54.582 55.002 -0.420 RESID 9 (A): CB 18.131 18.131 18.298 -0.167 RESID 9 (A): H 8.144 8.144 7.912 0.232 RESID 10 (V): N 120.344 120.344 118.835 1.509 RESID 10 (V): HA 3.795 3.795 3.639 0.156 RESID 10 (V): C 175.143 175.143 177.844 -2.701 RESID 10 (V): CA 65.426 65.426 65.473 -0.047 RESID 10 (V): CB 32.068 32.068 31.930 0.138 RESID 10 (V): H 7.854 7.854 7.928 -0.074 RESID 11 (L): N 121.896 121.896 120.479 1.417 RESID 11 (L): HA 4.135 4.135 3.893 0.242 RESID 11 (L): C 177.143 177.143 178.445 -1.302 RESID 11 (L): CA 57.690 57.690 58.273 -0.583 RESID 11 (L): CB 41.643 41.643 41.645 -0.002 RESID 11 (L): H 7.936 7.936 8.817 -0.881 RESID 12 (E): N 120.197 120.197 118.600 1.597 RESID 12 (E): HA 4.140 4.140 3.906 0.234 RESID 12 (E): C 175.602 175.602 179.039 -3.437 RESID 12 (E): CA 58.506 58.506 59.234 -0.728 RESID 12 (E): CB 29.257 29.257 28.587 0.670 RESID 12 (E): H 8.310 8.310 8.088 0.222 RESID 13 (Q): N 120.843 120.843 119.727 1.116 RESID 13 (Q): HA 3.918 3.918 4.058 -0.140 RESID 13 (Q): C 174.656 174.656 178.539 -3.883 RESID 13 (Q): CA 58.421 58.421 58.631 -0.210 RESID 13 (Q): CB 28.104 28.104 28.370 -0.266 RESID 13 (Q): H 8.073 8.073 8.279 -0.206 RESID 14 (E): N 119.589 119.589 119.881 -0.292 RESID 14 (E): HA 4.098 4.098 3.984 0.114 RESID 14 (E): C 176.412 176.412 179.097 -2.685 RESID 14 (E): CA 59.276 59.276 59.581 -0.305 RESID 14 (E): CB 29.319 29.319 29.312 0.007 RESID 14 (E): H 8.340 8.340 7.969 0.371 RESID 15 (R): N 120.353 120.353 118.888 1.465 RESID 15 (R): HA 3.980 3.980 4.039 -0.059 RESID 15 (R): C 175.896 175.896 179.062 -3.166 RESID 15 (R): CA 59.503 59.503 58.999 0.504 RESID 15 (R): CB 29.834 29.834 29.947 -0.113 RESID 15 (R): H 7.995 7.995 8.307 -0.312 RESID 16 (R): N 120.490 120.490 118.722 1.768 RESID 16 (R): HA 4.034 4.034 4.064 -0.030 RESID 16 (R): C 176.476 176.476 178.496 -2.020 RESID 16 (R): CA 59.368 59.368 59.483 -0.115 RESID 16 (R): CB 29.832 29.832 29.889 -0.057 RESID 16 (R): H 8.169 8.169 8.292 -0.123 RESID 17 (D): N 120.965 120.965 120.256 0.709 RESID 17 (D): HA 4.439 4.439 4.389 0.050 RESID 17 (D): C 176.291 176.291 178.215 -1.924 RESID 17 (D): CA 57.252 57.252 57.505 -0.253 RESID 17 (D): CB 39.909 39.909 40.800 -0.891 RESID 17 (D): H 8.684 8.684 8.317 0.367 RESID 18 (R): N 122.128 122.128 119.238 2.890 RESID 18 (R): HA 4.131 4.131 3.983 0.147 RESID 18 (R): C 175.897 175.897 178.822 -2.925 RESID 18 (R): CA 59.153 59.153 59.124 0.029 RESID 18 (R): CB 30.127 30.127 29.734 0.393 RESID 18 (R): H 8.183 8.183 8.154 0.029 RESID 19 (E): N 120.044 120.044 120.248 -0.204 RESID 19 (E): HA 4.017 4.017 4.009 0.008 RESID 19 (E): C 172.902 172.902 179.199 -6.297 RESID 19 (E): CA 59.189 59.189 59.381 -0.192 RESID 19 (E): CB 29.304 29.304 29.300 0.004 RESID 19 (E): H 8.207 8.207 8.100 0.107 RESID 20 (L): N 121.172 121.172 120.471 0.701 RESID 20 (L): HA 4.132 4.132 3.952 0.180 RESID 20 (L): C 174.935 174.935 178.915 -3.980 RESID 20 (L): CA 57.876 57.876 58.230 -0.354 RESID 20 (L): CB 41.670 41.670 41.324 0.346 RESID 20 (L): H 8.102 8.102 8.149 -0.047 RESID 21 (A): N 120.754 120.754 121.378 -0.624 RESID 21 (A): HA 4.087 4.087 3.947 0.140 RESID 21 (A): C 177.689 177.689 180.094 -2.405 RESID 21 (A): CA 54.670 54.670 55.044 -0.374 RESID 21 (A): CB 17.987 17.987 18.135 -0.148 RESID 21 (A): H 7.864 7.864 8.124 -0.260 RESID 22 (L): N 119.357 119.357 119.341 0.016 RESID 22 (L): HA 4.177 4.177 4.049 0.128 RESID 22 (L): C 175.842 175.842 178.841 -2.999 RESID 22 (L): CA 57.057 57.057 57.861 -0.804 RESID 22 (L): CB 41.963 41.963 41.961 0.002 RESID 22 (L): H 7.901 7.901 8.255 -0.354 RESID 23 (R): N 120.416 120.416 119.881 0.535 RESID 23 (R): HA 4.151 4.151 3.956 0.195 RESID 23 (R): C 176.236 176.236 179.198 -2.962 RESID 23 (R): CA 58.534 58.534 60.212 -1.678 RESID 23 (R): CB 30.157 30.157 30.225 -0.068 RESID 23 (R): H 7.890 7.890 8.218 -0.328 RESID 24 (I): N 121.088 121.088 119.256 1.832 RESID 24 (I): HA 3.877 3.877 3.774 0.103 RESID 24 (I): C 174.946 174.946 177.689 -2.743 RESID 24 (I): CA 63.614 63.614 64.772 -1.158 RESID 24 (I): CB 38.215 38.215 37.568 0.647 RESID 24 (I): H 8.254 8.254 8.574 -0.320 RESID 25 (A): N 124.216 124.216 122.827 1.389 RESID 25 (A): HA 4.222 4.222 4.008 0.214 RESID 25 (A): C 176.883 176.883 180.067 -3.184 RESID 25 (A): CA 54.073 54.073 55.434 -1.361 RESID 25 (A): CB 18.477 18.477 18.093 0.384 RESID 25 (A): H 8.053 8.053 8.143 -0.090 RESID 26 (Q): N 118.617 118.617 117.343 1.274 RESID 26 (Q): HA 4.203 4.203 4.041 0.162 RESID 26 (Q): C 174.564 174.564 178.869 -4.305 RESID 26 (Q): CA 57.219 57.219 58.382 -1.163 RESID 26 (Q): CB 28.869 28.869 28.314 0.555 RESID 26 (Q): H 8.269 8.269 8.726 -0.457 RESID 27 (S): N 116.340 116.340 117.141 -0.801 RESID 27 (S): HA 4.350 4.350 4.121 0.229 RESID 27 (S): C 172.902 172.902 176.402 -3.500 RESID 27 (S): CA 59.941 59.941 62.000 -2.059 RESID 27 (S): CB 63.458 63.458 63.220 0.238 RESID 27 (S): H 8.195 8.195 8.261 -0.066 RESID 28 (E): N 122.168 122.168 121.682 0.486 RESID 28 (E): HA 4.167 4.167 4.077 0.090 RESID 28 (E): C 174.568 174.568 177.835 -3.267 RESID 28 (E): CA 57.876 57.876 58.867 -0.991 RESID 28 (E): CB 29.960 29.960 28.949 1.011 RESID 28 (E): H 8.316 8.316 8.428 -0.112 RESID 29 (A): N 122.950 122.950 121.598 1.352 RESID 29 (A): HA 4.203 4.203 4.197 0.006 RESID 29 (A): C 176.938 176.938 179.495 -2.557 RESID 29 (A): CA 53.357 53.357 54.173 -0.817 RESID 29 (A): CB 18.853 18.853 18.811 0.042 RESID 29 (A): H 8.029 8.029 7.820 0.209 RESID 30 (E): N 119.092 119.092 117.293 1.799 RESID 30 (E): HA 4.154 4.154 4.276 -0.122 RESID 30 (E): C 174.531 174.531 177.377 -2.846 RESID 30 (E): CA 57.089 57.089 56.294 0.795 RESID 30 (E): CB 29.941 29.941 30.406 -0.465 RESID 30 (E): H 8.104 8.104 7.771 0.334 RESID 31 (L): N 122.322 122.322 118.011 4.311 RESID 31 (L): HA 4.288 4.288 3.943 0.345 RESID 31 (L): C 176.006 176.006 176.045 -0.039 RESID 31 (L): CA 55.698 55.698 56.467 -0.769 RESID 31 (L): CB 42.118 42.118 40.582 1.536 RESID 31 (L): H 8.016 8.016 8.406 -0.390 RESID 32 (I): N 121.365 121.365 117.756 3.609 RESID 32 (I): HA 4.152 4.152 4.044 0.108 RESID 32 (I): CA 61.344 61.344 62.061 -0.717 RESID 32 (I): CB 38.529 38.529 38.894 -0.365 RESID 32 (I): H 8.050 8.050 7.390 0.660 RESID 33 (S): N 120.203 120.203 114.398 5.805 RESID 33 (S): HA 4.409 4.409 4.082 0.327 RESID 33 (S): CA 58.468 58.468 58.962 -0.494 RESID 33 (S): CB 64.021 64.021 61.711 2.310 RESID 33 (S): H 8.391 8.391 8.370 0.021 RESID 34 (D): N 123.136 123.136 120.351 2.785 RESID 34 (D): HA 4.494 4.494 4.138 0.356 RESID 34 (D): C 175.121 175.121 177.697 -2.576 RESID 34 (D): CA 55.680 55.680 57.077 -1.397 RESID 34 (D): CB 40.678 40.678 41.010 -0.332 RESID 34 (D): H 8.629 8.629 8.624 0.005 RESID 35 (E): N 121.638 121.638 119.622 2.016 RESID 35 (E): HA 4.108 4.108 3.993 0.115 RESID 35 (E): C 174.886 174.886 178.036 -3.150 RESID 35 (E): CA 58.585 58.585 59.409 -0.824 RESID 35 (E): CB 29.533 29.533 29.287 0.246 RESID 35 (E): H 8.579 8.579 8.297 0.282 RESID 36 (A): N 123.946 123.946 121.782 2.164 RESID 36 (A): HA 4.229 4.229 3.950 0.279 RESID 36 (A): C 177.012 177.012 179.772 -2.760 RESID 36 (A): CA 53.808 53.808 55.260 -1.452 RESID 36 (A): CB 18.545 18.545 18.212 0.333 RESID 36 (A): H 8.235 8.235 8.147 0.088 RESID 37 (Q): N 118.885 118.885 118.523 0.362 RESID 37 (Q): HA 4.126 4.126 3.919 0.207 RESID 37 (Q): C 174.897 174.897 178.518 -3.621 RESID 37 (Q): CA 57.401 57.401 58.367 -0.966 RESID 37 (Q): CB 28.781 28.781 27.896 0.885 RESID 37 (Q): H 8.295 8.295 7.652 0.643 RESID 38 (A): N 124.163 124.163 122.451 1.712 RESID 38 (A): HA 4.174 4.174 3.880 0.294 RESID 38 (A): CA 54.096 54.096 55.164 -1.068 RESID 38 (A): CB 18.456 18.456 18.059 0.397 RESID 38 (A): H 8.217 8.217 8.233 -0.016 RESID 39 (D): N 119.226 119.226 119.439 -0.213 RESID 39 (D): HA 4.476 4.476 4.341 0.135 RESID 39 (D): CA 55.844 55.844 56.869 -1.025 RESID 39 (D): CB 40.979 40.979 40.592 0.387 RESID 39 (D): H 8.145 8.145 8.028 0.117 RESID 40 (L): N 121.976 121.976 120.251 1.725 RESID 40 (L): HA 4.065 4.065 3.815 0.250 RESID 40 (L): CA 57.130 57.130 58.081 -0.951 RESID 40 (L): CB 41.962 41.962 41.683 0.279 RESID 40 (L): H 8.018 8.018 8.335 -0.317 RESID 41 (A): N 121.547 121.547 121.242 0.305 RESID 41 (A): HA 4.100 4.100 3.956 0.144 RESID 41 (A): CA 54.059 54.059 54.830 -0.771 RESID 41 (A): CB 18.196 18.196 18.684 -0.488 RESID 41 (A): H 8.076 8.076 7.936 0.140 RESID 42 (L): N 119.599 119.599 118.258 1.341 RESID 42 (L): HA 4.197 4.197 3.991 0.206 RESID 42 (L): CA 56.402 56.402 57.001 -0.599 RESID 42 (L): CB 42.026 42.026 41.934 0.092 RESID 42 (L): H 7.832 7.832 8.085 -0.253 RESID 43 (R): N 120.126 120.126 118.558 1.568 RESID 43 (R): HA 4.121 4.121 4.019 0.102 RESID 43 (R): CA 57.678 57.678 58.878 -1.200 RESID 43 (R): CB 30.194 30.194 30.339 -0.145 RESID 43 (R): H 8.047 8.047 8.231 -0.184 RESID 44 (R): N 120.206 120.206 119.737 0.469 RESID 44 (R): HA 4.239 4.239 4.246 -0.007 RESID 44 (R): C 173.165 173.165 177.430 -4.265 RESID 44 (R): CA 57.111 57.111 56.945 0.166 RESID 44 (R): CB 30.592 30.592 29.892 0.700 RESID 44 (R): H 8.206 8.206 8.336 -0.130 RESID 45 (S): N 116.312 116.312 115.902 0.410 RESID 45 (S): HA 4.369 4.369 4.312 0.057 RESID 45 (S): C 170.903 170.903 175.690 -4.787 RESID 45 (S): CA 59.151 59.151 60.392 -1.240 RESID 45 (S): CB 63.539 63.539 62.978 0.561 RESID 45 (S): H 8.171 8.171 7.455 0.716 RESID 46 (L): N 123.524 123.524 120.904 2.620 RESID 46 (L): HA 4.290 4.290 4.112 0.178 RESID 46 (L): CA 55.719 55.719 56.491 -0.772 RESID 46 (L): CB 42.071 42.071 40.636 1.435 RESID 46 (L): H 8.168 8.168 7.432 0.736 RESID 47 (D): N 119.853 119.853 116.517 3.336 RESID 47 (D): HA 4.537 4.537 4.322 0.215 RESID 47 (D): C 173.143 173.143 176.442 -3.299 RESID 47 (D): CA 54.739 54.739 54.402 0.337 RESID 47 (D): CB 40.937 40.937 40.714 0.223 RESID 47 (D): H 8.154 8.154 7.679 0.475 RESID 48 (S): N 114.867 114.867 117.491 -2.624 RESID 48 (S): HA 4.340 4.340 4.332 0.008 RESID 48 (S): C 170.816 170.816 173.868 -3.052 RESID 48 (S): CA 58.345 58.345 56.511 1.834 RESID 48 (S): CB 63.835 63.835 62.110 1.725 RESID 48 (S): H 7.960 7.960 7.685 0.275 RESID 49 (Y): N 123.355 123.355 123.518 -0.163 RESID 49 (Y): HA 4.735 4.735 4.631 0.104 RESID 49 (Y): CA 56.141 56.141 54.681 1.460 RESID 49 (Y): CB 38.144 38.144 36.447 1.696 RESID 49 (Y): H 8.102 8.102 6.481 1.621 RESID 50 (P): HA 4.427 4.427 4.505 -0.078 RESID 50 (P): C 173.908 173.908 176.067 -2.159 RESID 50 (P): CA 63.045 63.045 62.600 0.445 RESID 50 (P): CB 31.892 31.892 32.646 -0.754 RESID 51 (V): N 120.746 120.746 119.642 1.104 RESID 51 (V): HA 4.088 4.088 4.300 -0.212 RESID 51 (V): C 173.504 173.504 175.901 -2.397 RESID 51 (V): CA 62.302 62.302 61.748 0.554 RESID 51 (V): CB 32.866 32.866 33.216 -0.350 RESID 51 (V): H 8.270 8.270 8.083 0.187 RESID 52 (S): N 119.837 119.837 121.567 -1.730 RESID 52 (S): HA 4.429 4.429 4.534 -0.105 RESID 52 (S): C 171.799 171.799 174.196 -2.397 RESID 52 (S): CA 58.088 58.088 57.996 0.092 RESID 52 (S): CB 63.948 63.948 64.114 -0.166 RESID 52 (S): H 8.493 8.493 8.325 0.168 RESID 53 (K): N 123.948 123.948 123.720 0.228 RESID 53 (K): HA 4.271 4.271 4.293 -0.022 RESID 53 (K): C 173.547 173.547 176.235 -2.688 RESID 53 (K): CA 56.500 56.500 55.870 0.631 RESID 53 (K): CB 32.967 32.967 32.922 0.045 RESID 53 (K): H 8.531 8.531 8.495 0.036 RESID 54 (N): N 119.853 119.853 124.053 -4.200 RESID 54 (N): HA 4.699 4.699 4.524 0.175 RESID 54 (N): C 172.115 172.115 174.872 -2.757 RESID 54 (N): CA 53.212 53.212 53.172 0.040 RESID 54 (N): CB 38.801 38.801 38.710 0.091 RESID 54 (N): H 8.532 8.532 8.669 -0.137 RESID 55 (D): N 121.271 121.271 124.458 -3.187 RESID 55 (D): HA 4.574 4.574 4.639 -0.065 RESID 55 (D): C 174.105 174.105 177.136 -3.031 RESID 55 (D): CA 54.159 54.159 53.106 1.053 RESID 55 (D): CB 41.040 41.040 40.793 0.247 RESID 55 (D): H 8.297 8.297 8.456 -0.159 RESID 56 (G): N 109.368 109.368 108.975 0.393 RESID 56 (G): C 171.941 171.941 174.791 -2.850 RESID 56 (G): CA 45.511 45.511 45.518 -0.007 RESID 56 (G): H 8.497 8.497 8.255 0.242 RESID 57 (T): N 113.628 113.628 113.775 -0.147 RESID 57 (T): HA 4.275 4.275 4.292 -0.017 RESID 57 (T): C 171.744 171.744 174.749 -3.005 RESID 57 (T): CA 62.240 62.240 61.766 0.474 RESID 57 (T): CB 69.941 69.941 67.760 2.181 RESID 57 (T): H 8.156 8.156 8.177 -0.021 RESID 58 (R): N 124.521 124.521 125.915 -1.394 RESID 58 (R): HA 4.620 4.620 4.732 -0.112 RESID 58 (R): C 171.187 171.187 174.498 -3.311 RESID 58 (R): CA 53.969 53.969 54.169 -0.200 RESID 58 (R): CB 30.146 30.146 30.143 0.003 RESID 58 (R): H 8.322 8.322 7.857 0.465 RESID 59 (P): HA 4.382 4.382 4.337 0.045 RESID 59 (P): CA 62.903 62.903 62.631 0.272 RESID 59 (P): CB 32.193 32.193 32.458 -0.265 RESID 60 (K): N 122.142 122.142 119.360 2.782 RESID 60 (K): HA 4.203 4.203 4.039 0.164 RESID 60 (K): CA 56.328 56.328 56.289 0.039 RESID 60 (K): CB 32.805 32.805 32.455 0.350 RESID 60 (K): H 8.513 8.513 8.383 0.130 RESID 61 (M): N 122.695 122.695 122.274 0.421 RESID 61 (M): HA 4.598 4.598 4.659 -0.061 RESID 61 (M): C 173.077 173.077 175.971 -2.894 RESID 61 (M): CA 55.296 55.296 54.002 1.294 RESID 61 (M): CB 34.491 34.491 33.174 1.317 RESID 61 (M): H 8.446 8.446 8.144 0.302 RESID 62 (T): N 115.170 115.170 118.208 -3.038 RESID 62 (T): HA 4.620 4.620 4.615 0.005 RESID 62 (T): C 170.881 170.881 174.074 -3.193 RESID 62 (T): CA 59.858 59.858 60.315 -0.457 RESID 62 (T): CB 68.752 68.752 69.618 -0.866 RESID 62 (T): H 8.437 8.437 8.411 0.026 RESID 63 (P): HA 4.274 4.274 4.044 0.230 RESID 63 (P): CA 65.374 65.374 65.707 -0.333 RESID 63 (P): CB 31.763 31.763 31.762 0.001 RESID 64 (E): N 118.596 118.596 116.746 1.850 RESID 64 (E): HA 4.063 4.063 4.049 0.014 RESID 64 (E): CA 59.613 59.613 59.751 -0.138 RESID 64 (E): CB 29.017 29.017 29.293 -0.276 RESID 64 (E): H 8.813 8.813 8.689 0.124 RESID 65 (Q): N 121.250 121.250 118.840 2.410 RESID 65 (Q): HA 4.046 4.046 3.979 0.067 RESID 65 (Q): CA 58.116 58.116 59.129 -1.013 RESID 65 (Q): CB 28.711 28.711 28.827 -0.116 RESID 65 (Q): H 7.964 7.964 7.513 0.451 RESID 66 (M): N 120.082 120.082 117.229 2.853 RESID 66 (M): HA 4.156 4.156 4.177 -0.021 RESID 66 (M): CA 58.241 58.241 58.767 -0.526 RESID 66 (M): CB 32.558 32.558 32.065 0.493 RESID 66 (M): H 8.429 8.429 8.015 0.414 RESID 67 (A): N 122.222 122.222 123.079 -0.857 RESID 67 (A): HA 4.157 4.157 3.985 0.172 RESID 67 (A): CA 54.271 54.271 55.109 -0.838 RESID 67 (A): CB 18.279 18.279 18.147 0.132 RESID 67 (A): H 8.106 8.106 8.148 -0.042 RESID 68 (K): N 120.031 120.031 119.093 0.938 RESID 68 (K): HA 4.127 4.127 3.954 0.173 RESID 68 (K): CA 58.373 58.373 59.929 -1.556 RESID 68 (K): CB 32.604 32.604 32.432 0.172 RESID 68 (K): H 7.815 7.815 8.121 -0.306 RESID 69 (E): N 119.896 119.896 119.809 0.087 RESID 69 (E): HA 4.123 4.123 3.946 0.177 RESID 69 (E): CA 58.549 58.549 59.514 -0.965 RESID 69 (E): CB 29.410 29.410 29.486 -0.076 RESID 69 (E): H 8.149 8.149 8.477 -0.328 RESID 70 (M): N 119.261 119.261 119.072 0.189 RESID 70 (M): HA 4.434 4.434 4.081 0.353 RESID 70 (M): C 174.607 174.607 178.599 -3.992 RESID 70 (M): CA 56.884 56.884 59.621 -2.737 RESID 70 (M): CB 32.159 32.159 32.629 -0.470 RESID 70 (M): H 8.215 8.215 8.604 -0.389 RESID 71 (S): N 115.618 115.618 114.886 0.732 RESID 71 (S): HA 4.265 4.265 4.166 0.099 RESID 71 (S): CA 60.463 60.463 61.691 -1.228 RESID 71 (S): CB 63.135 63.135 62.442 0.693 RESID 71 (S): H 8.161 8.161 8.167 -0.006 RESID 72 (E): N 122.328 122.328 121.540 0.788 RESID 72 (E): HA 4.113 4.113 4.168 -0.055 RESID 72 (E): CA 58.116 58.116 58.720 -0.604 RESID 72 (E): CB 29.427 29.427 29.791 -0.364 RESID 72 (E): H 8.247 8.247 8.394 -0.147 RESID 73 (F): N 120.564 120.564 119.582 0.982 RESID 73 (F): HA 4.400 4.400 4.210 0.190 RESID 73 (F): CA 59.497 59.497 61.137 -1.640 RESID 73 (F): CB 39.182 39.182 39.630 -0.448 RESID 73 (F): H 8.126 8.126 8.138 -0.012 RESID 74 (L): N 120.761 120.761 116.457 4.304 RESID 74 (L): HA 4.152 4.152 4.108 0.044 RESID 74 (L): CA 55.890 55.890 56.498 -0.608 RESID 74 (L): CB 42.106 42.106 41.892 0.214 RESID 74 (L): H 8.127 8.127 8.398 -0.271 RESID 75 (S): N 115.178 115.178 114.552 0.626 RESID 75 (S): HA 4.357 4.357 4.183 0.174 RESID 75 (S): CA 58.921 58.921 58.721 0.200 RESID 75 (S): CB 63.534 63.534 63.924 -0.390 RESID 75 (S): H 8.003 8.003 7.638 0.365 RESID 76 (R): N 122.367 122.367 124.159 -1.792 RESID 76 (R): HA 4.314 4.314 4.387 -0.073 RESID 76 (R): CA 56.406 56.406 56.524 -0.118 RESID 76 (R): CB 30.832 30.832 31.924 -1.092 RESID 76 (R): H 7.985 7.985 8.176 -0.191 RESID 77 (G): N 109.723 109.723 113.154 -3.431 RESID 77 (G): CA 44.400 44.400 44.591 -0.191 RESID 77 (G): H 8.151 8.151 8.422 -0.271 RESID 78 (P): HA 4.365 4.365 4.280 0.085 RESID 78 (P): C 173.976 173.976 177.384 -3.408 RESID 78 (P): CA 63.226 63.226 62.899 0.327 RESID 78 (P): CB 32.028 32.028 32.345 -0.317 N HA C CA CB H RESID 8 (Q): 3.672 -0.003 -3.639 -0.593 0.713 -0.341 RESID 9 (A): -0.155 0.105 -1.853 -0.420 -0.167 0.232 RESID 10 (V): 1.509 0.156 -2.701 -0.047 0.138 -0.074 RESID 11 (L): 1.417 0.242 -1.302 -0.583 -0.002 -0.881 RESID 12 (E): 1.597 0.234 -3.437 -0.728 0.670 0.222 RESID 13 (Q): 1.116 -0.140 -3.883 -0.210 -0.266 -0.206 RESID 14 (E): -0.292 0.114 -2.685 -0.305 0.007 0.371 RESID 15 (R): 1.465 -0.059 -3.166 0.504 -0.113 -0.312 RESID 16 (R): 1.768 -0.030 -2.020 -0.115 -0.057 -0.123 RESID 17 (D): 0.709 0.050 -1.924 -0.253 -0.891 0.367 RESID 18 (R): 2.890 0.147 -2.925 0.029 0.393 0.029 RESID 19 (E): -0.204 0.008 -6.297 -0.192 0.004 0.107 RESID 20 (L): 0.701 0.180 -3.980 -0.354 0.346 -0.047 RESID 21 (A): -0.624 0.140 -2.405 -0.374 -0.148 -0.260 RESID 22 (L): 0.016 0.128 -2.999 -0.804 0.002 -0.354 RESID 23 (R): 0.535 0.195 -2.962 -1.678 -0.068 -0.328 RESID 24 (I): 1.832 0.103 -2.743 -1.158 0.647 -0.320 RESID 25 (A): 1.389 0.214 -3.184 -1.361 0.384 -0.090 RESID 26 (Q): 1.274 0.162 -4.305 -1.163 0.555 -0.457 RESID 27 (S): -0.801 0.229 -3.500 -2.059 0.238 -0.066 RESID 28 (E): 0.486 0.090 -3.267 -0.991 1.011 -0.112 RESID 29 (A): 1.352 0.006 -2.557 -0.817 0.042 0.209 RESID 30 (E): 1.799 -0.122 -2.846 0.795 -0.465 0.334 RESID 31 (L): 4.311 0.345 -0.039 -0.769 1.536 -0.390 RESID 32 (I): 3.609 0.108 ----- -0.717 -0.365 0.660 RESID 33 (S): 5.805 0.327 ----- -0.494 2.310 0.021 RESID 34 (D): 2.785 0.356 -2.576 -1.397 -0.332 0.005 RESID 35 (E): 2.016 0.115 -3.150 -0.824 0.246 0.282 RESID 36 (A): 2.164 0.279 -2.760 -1.452 0.333 0.088 RESID 37 (Q): 0.362 0.207 -3.621 -0.966 0.885 0.643 RESID 38 (A): 1.712 0.294 ----- -1.068 0.397 -0.016 RESID 39 (D): -0.213 0.135 ----- -1.025 0.387 0.117 RESID 40 (L): 1.725 0.250 ----- -0.951 0.279 -0.317 RESID 41 (A): 0.305 0.144 ----- -0.771 -0.488 0.140 RESID 42 (L): 1.341 0.206 ----- -0.599 0.092 -0.253 RESID 43 (R): 1.568 0.102 ----- -1.200 -0.145 -0.184 RESID 44 (R): 0.469 -0.007 -4.265 0.166 0.700 -0.130 RESID 45 (S): 0.410 0.057 -4.787 -1.240 0.561 0.716 RESID 46 (L): 2.620 0.178 ----- -0.772 1.435 0.736 RESID 47 (D): 3.336 0.215 -3.299 0.337 0.223 0.475 RESID 48 (S): -2.624 0.008 -3.052 1.834 1.725 0.275 RESID 49 (Y): -0.163 0.104 ----- 1.460 1.696 1.621 RESID 50 (P): ----- -0.078 -2.159 0.445 -0.754 ----- RESID 51 (V): 1.104 -0.212 -2.397 0.554 -0.350 0.187 RESID 52 (S): -1.730 -0.105 -2.397 0.092 -0.166 0.168 RESID 53 (K): 0.228 -0.022 -2.688 0.631 0.045 0.036 RESID 54 (N): -4.200 0.175 -2.757 0.040 0.091 -0.137 RESID 55 (D): -3.187 -0.065 -3.031 1.053 0.247 -0.159 RESID 56 (G): 0.393 ----- -2.850 -0.007 ----- 0.242 RESID 57 (T): -0.147 -0.017 -3.005 0.474 2.181 -0.021 RESID 58 (R): -1.394 -0.112 -3.311 -0.200 0.003 0.465 RESID 59 (P): ----- 0.045 ----- 0.272 -0.265 ----- RESID 60 (K): 2.782 0.164 ----- 0.039 0.350 0.130 RESID 61 (M): 0.421 -0.061 -2.894 1.294 1.317 0.302 RESID 62 (T): -3.038 0.005 -3.193 -0.457 -0.866 0.026 RESID 63 (P): ----- 0.230 ----- -0.333 0.001 ----- RESID 64 (E): 1.850 0.014 ----- -0.138 -0.276 0.124 RESID 65 (Q): 2.410 0.067 ----- -1.013 -0.116 0.451 RESID 66 (M): 2.853 -0.021 ----- -0.526 0.493 0.414 RESID 67 (A): -0.857 0.172 ----- -0.838 0.132 -0.042 RESID 68 (K): 0.938 0.173 ----- -1.556 0.172 -0.306 RESID 69 (E): 0.087 0.177 ----- -0.965 -0.076 -0.328 RESID 70 (M): 0.189 0.353 -3.992 -2.737 -0.470 -0.389 RESID 71 (S): 0.732 0.099 ----- -1.228 0.693 -0.006 RESID 72 (E): 0.788 -0.055 ----- -0.604 -0.364 -0.147 RESID 73 (F): 0.982 0.190 ----- -1.640 -0.448 -0.012 RESID 74 (L): 4.304 0.044 ----- -0.608 0.214 -0.271 RESID 75 (S): 0.626 0.174 ----- 0.200 -0.390 0.365 RESID 76 (R): -1.792 -0.073 ----- -0.118 -1.092 -0.191 RESID 77 (G): -3.431 ----- ----- -0.191 ----- -0.271 RESID 78 (P): ----- 0.085 -3.408 0.327 -0.317 ----- DATA CS_STAT_INFO N RMS: 2.020 ppm Count: 68 Average Difference: -0.794 +/- 1.871 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 74 Average Difference: -0.112 +/- 0.133 ppm DATA CS_STAT_INFO C RMS: 3.171 ppm Count: 46 Average Difference: 3.032 +/- 0.939 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 72 Average Difference: 0.454 +/- 0.815 ppm DATA CS_STAT_INFO CB RMS: 0.707 ppm Count: 70 Average Difference: -0.222 +/- 0.676 ppm DATA CS_STAT_INFO HN RMS: 0.372 ppm Count: 68 Average Difference: -0.037 +/- 0.373 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.262 -0.979 RESID 7 (Q): HA 4.135 4.135 3.828 0.307 RESID 7 (Q): C 174.902 174.902 177.798 -2.896 RESID 7 (Q): CA 57.318 57.318 59.534 -2.216 RESID 7 (Q): CB 28.700 28.700 28.320 0.380 RESID 7 (Q): H 8.340 8.340 8.770 -0.430 RESID 8 (Q): N 120.710 120.710 116.711 3.999 RESID 8 (Q): HA 4.047 4.047 4.013 0.034 RESID 8 (Q): C 174.564 174.564 178.394 -3.830 RESID 8 (Q): CA 58.101 58.101 59.101 -1.000 RESID 8 (Q): CB 28.494 28.494 27.731 0.763 RESID 8 (Q): H 8.434 8.434 8.732 -0.298 RESID 9 (A): N 122.740 122.740 122.708 0.032 RESID 9 (A): HA 4.193 4.193 4.153 0.040 RESID 9 (A): C 177.504 177.504 179.668 -2.164 RESID 9 (A): CA 54.582 54.582 54.867 -0.285 RESID 9 (A): CB 18.131 18.131 17.910 0.221 RESID 9 (A): H 8.144 8.144 7.215 0.929 RESID 10 (V): N 120.344 120.344 119.444 0.900 RESID 10 (V): HA 3.795 3.795 3.697 0.098 RESID 10 (V): C 175.143 175.143 177.897 -2.754 RESID 10 (V): CA 65.426 65.426 65.460 -0.034 RESID 10 (V): CB 32.068 32.068 31.284 0.784 RESID 10 (V): H 7.854 7.854 7.895 -0.041 RESID 11 (L): N 121.896 121.896 120.539 1.357 RESID 11 (L): HA 4.135 4.135 3.907 0.228 RESID 11 (L): C 177.143 177.143 179.411 -2.268 RESID 11 (L): CA 57.690 57.690 58.293 -0.603 RESID 11 (L): CB 41.643 41.643 41.343 0.300 RESID 11 (L): H 7.936 7.936 8.807 -0.871 RESID 12 (E): N 120.197 120.197 117.899 2.298 RESID 12 (E): HA 4.140 4.140 3.884 0.256 RESID 12 (E): C 175.602 175.602 179.232 -3.630 RESID 12 (E): CA 58.506 58.506 59.612 -1.106 RESID 12 (E): CB 29.257 29.257 29.066 0.191 RESID 12 (E): H 8.310 8.310 7.872 0.438 RESID 13 (Q): N 120.843 120.843 119.481 1.362 RESID 13 (Q): HA 3.918 3.918 3.993 -0.075 RESID 13 (Q): C 174.656 174.656 178.313 -3.657 RESID 13 (Q): CA 58.421 58.421 58.699 -0.278 RESID 13 (Q): CB 28.104 28.104 28.326 -0.222 RESID 13 (Q): H 8.073 8.073 8.402 -0.329 RESID 14 (E): N 119.589 119.589 119.552 0.037 RESID 14 (E): HA 4.098 4.098 3.953 0.145 RESID 14 (E): C 176.412 176.412 179.277 -2.865 RESID 14 (E): CA 59.276 59.276 59.448 -0.172 RESID 14 (E): CB 29.319 29.319 29.386 -0.067 RESID 14 (E): H 8.340 8.340 8.451 -0.111 RESID 15 (R): N 120.353 120.353 118.199 2.154 RESID 15 (R): HA 3.980 3.980 4.009 -0.029 RESID 15 (R): C 175.896 175.896 178.875 -2.979 RESID 15 (R): CA 59.503 59.503 59.135 0.368 RESID 15 (R): CB 29.834 29.834 29.791 0.043 RESID 15 (R): H 7.995 7.995 8.179 -0.184 RESID 16 (R): N 120.490 120.490 119.161 1.329 RESID 16 (R): HA 4.034 4.034 4.086 -0.052 RESID 16 (R): C 176.476 176.476 178.304 -1.828 RESID 16 (R): CA 59.368 59.368 58.881 0.487 RESID 16 (R): CB 29.832 29.832 29.335 0.497 RESID 16 (R): H 8.169 8.169 8.297 -0.128 RESID 17 (D): N 120.965 120.965 119.626 1.339 RESID 17 (D): HA 4.439 4.439 4.291 0.148 RESID 17 (D): C 176.291 176.291 178.782 -2.491 RESID 17 (D): CA 57.252 57.252 57.586 -0.334 RESID 17 (D): CB 39.909 39.909 40.771 -0.862 RESID 17 (D): H 8.684 8.684 8.323 0.361 RESID 18 (R): N 122.128 122.128 118.635 3.493 RESID 18 (R): HA 4.131 4.131 4.099 0.032 RESID 18 (R): C 175.897 175.897 178.980 -3.083 RESID 18 (R): CA 59.153 59.153 58.882 0.271 RESID 18 (R): CB 30.127 30.127 30.074 0.053 RESID 18 (R): H 8.183 8.183 8.069 0.114 RESID 19 (E): N 120.044 120.044 120.233 -0.189 RESID 19 (E): HA 4.017 4.017 4.082 -0.065 RESID 19 (E): C 172.902 172.902 179.160 -6.258 RESID 19 (E): CA 59.189 59.189 59.268 -0.079 RESID 19 (E): CB 29.304 29.304 29.500 -0.196 RESID 19 (E): H 8.207 8.207 7.932 0.275 RESID 20 (L): N 121.172 121.172 120.271 0.901 RESID 20 (L): HA 4.132 4.132 3.923 0.209 RESID 20 (L): C 174.935 174.935 178.903 -3.968 RESID 20 (L): CA 57.876 57.876 58.219 -0.343 RESID 20 (L): CB 41.670 41.670 41.334 0.336 RESID 20 (L): H 8.102 8.102 8.744 -0.642 RESID 21 (A): N 120.754 120.754 121.270 -0.516 RESID 21 (A): HA 4.087 4.087 3.956 0.131 RESID 21 (A): C 177.689 177.689 179.866 -2.177 RESID 21 (A): CA 54.670 54.670 55.010 -0.340 RESID 21 (A): CB 17.987 17.987 18.169 -0.182 RESID 21 (A): H 7.864 7.864 7.976 -0.112 RESID 22 (L): N 119.357 119.357 119.126 0.231 RESID 22 (L): HA 4.177 4.177 4.020 0.157 RESID 22 (L): C 175.842 175.842 178.879 -3.037 RESID 22 (L): CA 57.057 57.057 57.889 -0.832 RESID 22 (L): CB 41.963 41.963 41.958 0.005 RESID 22 (L): H 7.901 7.901 7.985 -0.084 RESID 23 (R): N 120.416 120.416 119.835 0.581 RESID 23 (R): HA 4.151 4.151 3.995 0.156 RESID 23 (R): C 176.236 176.236 179.069 -2.833 RESID 23 (R): CA 58.534 58.534 60.004 -1.470 RESID 23 (R): CB 30.157 30.157 30.186 -0.029 RESID 23 (R): H 7.890 7.890 8.070 -0.180 RESID 24 (I): N 121.088 121.088 119.425 1.663 RESID 24 (I): HA 3.877 3.877 3.681 0.196 RESID 24 (I): C 174.946 174.946 177.701 -2.755 RESID 24 (I): CA 63.614 63.614 65.338 -1.724 RESID 24 (I): CB 38.215 38.215 37.555 0.660 RESID 24 (I): H 8.254 8.254 8.406 -0.152 RESID 25 (A): N 124.216 124.216 122.546 1.670 RESID 25 (A): HA 4.222 4.222 3.961 0.261 RESID 25 (A): C 176.883 176.883 179.867 -2.984 RESID 25 (A): CA 54.073 54.073 55.486 -1.413 RESID 25 (A): CB 18.477 18.477 18.021 0.456 RESID 25 (A): H 8.053 8.053 8.238 -0.185 RESID 26 (Q): N 118.617 118.617 117.392 1.225 RESID 26 (Q): HA 4.203 4.203 3.978 0.225 RESID 26 (Q): C 174.564 174.564 178.673 -4.109 RESID 26 (Q): CA 57.219 57.219 58.796 -1.577 RESID 26 (Q): CB 28.869 28.869 28.645 0.224 RESID 26 (Q): H 8.269 8.269 8.292 -0.023 RESID 27 (S): N 116.340 116.340 116.490 -0.150 RESID 27 (S): HA 4.350 4.350 4.159 0.191 RESID 27 (S): C 172.902 172.902 176.397 -3.495 RESID 27 (S): CA 59.941 59.941 62.112 -2.171 RESID 27 (S): CB 63.458 63.458 63.232 0.226 RESID 27 (S): H 8.195 8.195 8.277 -0.082 RESID 28 (E): N 122.168 122.168 121.512 0.656 RESID 28 (E): HA 4.167 4.167 4.101 0.066 RESID 28 (E): C 174.568 174.568 178.320 -3.752 RESID 28 (E): CA 57.876 57.876 58.780 -0.904 RESID 28 (E): CB 29.960 29.960 28.890 1.070 RESID 28 (E): H 8.316 8.316 8.689 -0.373 RESID 29 (A): N 122.950 122.950 122.258 0.692 RESID 29 (A): HA 4.203 4.203 4.191 0.012 RESID 29 (A): C 176.938 176.938 179.469 -2.531 RESID 29 (A): CA 53.357 53.357 54.050 -0.693 RESID 29 (A): CB 18.853 18.853 19.098 -0.245 RESID 29 (A): H 8.029 8.029 7.851 0.178 RESID 30 (E): N 119.092 119.092 116.670 2.422 RESID 30 (E): HA 4.154 4.154 4.222 -0.068 RESID 30 (E): C 174.531 174.531 177.366 -2.835 RESID 30 (E): CA 57.089 57.089 56.502 0.587 RESID 30 (E): CB 29.941 29.941 30.384 -0.443 RESID 30 (E): H 8.104 8.104 7.851 0.253 RESID 31 (L): N 122.322 122.322 119.895 2.427 RESID 31 (L): HA 4.288 4.288 4.027 0.261 RESID 31 (L): C 176.006 176.006 176.038 -0.032 RESID 31 (L): CA 55.698 55.698 55.848 -0.150 RESID 31 (L): CB 42.118 42.118 40.646 1.472 RESID 31 (L): H 8.016 8.016 8.122 -0.106 RESID 32 (I): N 121.365 121.365 116.467 4.898 RESID 32 (I): HA 4.152 4.152 4.092 0.060 RESID 32 (I): CA 61.344 61.344 61.306 0.038 RESID 32 (I): CB 38.529 38.529 38.540 -0.011 RESID 32 (I): H 8.050 8.050 7.637 0.413 RESID 33 (S): N 120.203 120.203 117.887 2.316 RESID 33 (S): HA 4.409 4.409 4.330 0.079 RESID 33 (S): CA 58.468 58.468 58.544 -0.076 RESID 33 (S): CB 64.021 64.021 61.249 2.772 RESID 33 (S): H 8.391 8.391 8.282 0.109 RESID 34 (D): N 123.136 123.136 124.371 -1.235 RESID 34 (D): HA 4.494 4.494 4.223 0.271 RESID 34 (D): C 175.121 175.121 177.794 -2.673 RESID 34 (D): CA 55.680 55.680 57.315 -1.635 RESID 34 (D): CB 40.678 40.678 40.476 0.202 RESID 34 (D): H 8.629 8.629 8.848 -0.219 RESID 35 (E): N 121.638 121.638 120.507 1.131 RESID 35 (E): HA 4.108 4.108 3.896 0.212 RESID 35 (E): C 174.886 174.886 178.077 -3.191 RESID 35 (E): CA 58.585 58.585 59.158 -0.574 RESID 35 (E): CB 29.533 29.533 29.478 0.055 RESID 35 (E): H 8.579 8.579 8.513 0.066 RESID 36 (A): N 123.946 123.946 121.694 2.252 RESID 36 (A): HA 4.229 4.229 3.972 0.257 RESID 36 (A): C 177.012 177.012 179.739 -2.727 RESID 36 (A): CA 53.808 53.808 55.477 -1.669 RESID 36 (A): CB 18.545 18.545 18.063 0.482 RESID 36 (A): H 8.235 8.235 7.651 0.584 RESID 37 (Q): N 118.885 118.885 118.385 0.500 RESID 37 (Q): HA 4.126 4.126 3.998 0.128 RESID 37 (Q): C 174.897 174.897 178.623 -3.726 RESID 37 (Q): CA 57.401 57.401 58.435 -1.034 RESID 37 (Q): CB 28.781 28.781 27.887 0.895 RESID 37 (Q): H 8.295 8.295 7.607 0.688 RESID 38 (A): N 124.163 124.163 122.912 1.251 RESID 38 (A): HA 4.174 4.174 3.938 0.236 RESID 38 (A): CA 54.096 54.096 55.161 -1.065 RESID 38 (A): CB 18.456 18.456 18.137 0.318 RESID 38 (A): H 8.217 8.217 8.434 -0.217 RESID 39 (D): N 119.226 119.226 119.505 -0.279 RESID 39 (D): HA 4.476 4.476 4.329 0.147 RESID 39 (D): CA 55.844 55.844 56.890 -1.046 RESID 39 (D): CB 40.979 40.979 40.693 0.286 RESID 39 (D): H 8.145 8.145 7.964 0.181 RESID 40 (L): N 121.976 121.976 120.105 1.871 RESID 40 (L): HA 4.065 4.065 3.833 0.232 RESID 40 (L): CA 57.130 57.130 58.164 -1.034 RESID 40 (L): CB 41.962 41.962 41.675 0.288 RESID 40 (L): H 8.018 8.018 8.133 -0.115 RESID 41 (A): N 121.547 121.547 121.447 0.100 RESID 41 (A): HA 4.100 4.100 3.996 0.104 RESID 41 (A): CA 54.059 54.059 55.069 -1.010 RESID 41 (A): CB 18.196 18.196 18.289 -0.093 RESID 41 (A): H 8.076 8.076 8.052 0.024 RESID 42 (L): N 119.599 119.599 117.978 1.621 RESID 42 (L): HA 4.197 4.197 4.054 0.143 RESID 42 (L): CA 56.402 56.402 57.367 -0.965 RESID 42 (L): CB 42.026 42.026 41.720 0.306 RESID 42 (L): H 7.832 7.832 8.132 -0.300 RESID 43 (R): N 120.126 120.126 119.740 0.386 RESID 43 (R): HA 4.121 4.121 4.089 0.032 RESID 43 (R): CA 57.678 57.678 58.777 -1.099 RESID 43 (R): CB 30.194 30.194 30.814 -0.620 RESID 43 (R): H 8.047 8.047 8.160 -0.113 RESID 44 (R): N 120.206 120.206 116.290 3.916 RESID 44 (R): HA 4.239 4.239 4.177 0.062 RESID 44 (R): C 173.165 173.165 177.268 -4.103 RESID 44 (R): CA 57.111 57.111 57.419 -0.307 RESID 44 (R): CB 30.592 30.592 29.882 0.710 RESID 44 (R): H 8.206 8.206 8.083 0.123 RESID 45 (S): N 116.312 116.312 115.401 0.911 RESID 45 (S): HA 4.369 4.369 4.222 0.147 RESID 45 (S): C 170.903 170.903 175.847 -4.944 RESID 45 (S): CA 59.151 59.151 58.337 0.814 RESID 45 (S): CB 63.539 63.539 64.371 -0.832 RESID 45 (S): H 8.171 8.171 7.695 0.476 RESID 46 (L): N 123.524 123.524 125.513 -1.989 RESID 46 (L): HA 4.290 4.290 4.051 0.239 RESID 46 (L): CA 55.719 55.719 56.426 -0.707 RESID 46 (L): CB 42.071 42.071 41.957 0.114 RESID 46 (L): H 8.168 8.168 8.662 -0.494 RESID 47 (D): N 119.853 119.853 118.805 1.048 RESID 47 (D): HA 4.537 4.537 4.496 0.041 RESID 47 (D): C 173.143 173.143 176.873 -3.730 RESID 47 (D): CA 54.739 54.739 55.743 -1.004 RESID 47 (D): CB 40.937 40.937 39.669 1.268 RESID 47 (D): H 8.154 8.154 8.002 0.152 RESID 48 (S): N 114.867 114.867 113.442 1.425 RESID 48 (S): HA 4.340 4.340 4.525 -0.185 RESID 48 (S): C 170.816 170.816 174.469 -3.653 RESID 48 (S): CA 58.345 58.345 58.361 -0.016 RESID 48 (S): CB 63.835 63.835 64.175 -0.340 RESID 48 (S): H 7.960 7.960 7.620 0.340 RESID 49 (Y): N 123.355 123.355 123.687 -0.332 RESID 49 (Y): HA 4.735 4.735 4.590 0.145 RESID 49 (Y): CA 56.141 56.141 56.665 -0.524 RESID 49 (Y): CB 38.144 38.144 37.736 0.408 RESID 49 (Y): H 8.102 8.102 7.807 0.295 RESID 50 (P): HA 4.427 4.427 4.539 -0.112 RESID 50 (P): C 173.908 173.908 175.543 -1.635 RESID 50 (P): CA 63.045 63.045 62.804 0.241 RESID 50 (P): CB 31.892 31.892 32.706 -0.814 RESID 51 (V): N 120.746 120.746 119.201 1.545 RESID 51 (V): HA 4.088 4.088 4.279 -0.191 RESID 51 (V): C 173.504 173.504 175.629 -2.125 RESID 51 (V): CA 62.302 62.302 61.744 0.558 RESID 51 (V): CB 32.866 32.866 33.798 -0.932 RESID 51 (V): H 8.270 8.270 8.127 0.143 RESID 52 (S): N 119.837 119.837 121.970 -2.133 RESID 52 (S): HA 4.429 4.429 4.545 -0.116 RESID 52 (S): C 171.799 171.799 173.927 -2.128 RESID 52 (S): CA 58.088 58.088 58.866 -0.778 RESID 52 (S): CB 63.948 63.948 63.451 0.497 RESID 52 (S): H 8.493 8.493 8.442 0.051 RESID 53 (K): N 123.948 123.948 123.821 0.127 RESID 53 (K): HA 4.271 4.271 4.435 -0.164 RESID 53 (K): C 173.547 173.547 175.323 -1.776 RESID 53 (K): CA 56.500 56.500 54.791 1.709 RESID 53 (K): CB 32.967 32.967 34.238 -1.271 RESID 53 (K): H 8.531 8.531 8.412 0.119 RESID 54 (N): N 119.853 119.853 120.839 -0.986 RESID 54 (N): HA 4.699 4.699 4.527 0.172 RESID 54 (N): C 172.115 172.115 175.425 -3.310 RESID 54 (N): CA 53.212 53.212 54.051 -0.839 RESID 54 (N): CB 38.801 38.801 38.085 0.716 RESID 54 (N): H 8.532 8.532 8.532 0.000 RESID 55 (D): N 121.271 121.271 126.548 -5.277 RESID 55 (D): HA 4.574 4.574 4.681 -0.106 RESID 55 (D): C 174.105 174.105 177.122 -3.017 RESID 55 (D): CA 54.159 54.159 54.785 -0.626 RESID 55 (D): CB 41.040 41.040 41.167 -0.127 RESID 55 (D): H 8.297 8.297 8.190 0.107 RESID 56 (G): N 109.368 109.368 108.888 0.480 RESID 56 (G): C 171.941 171.941 174.478 -2.537 RESID 56 (G): CA 45.511 45.511 45.071 0.441 RESID 56 (G): H 8.497 8.497 8.457 0.040 RESID 57 (T): N 113.628 113.628 113.909 -0.281 RESID 57 (T): HA 4.275 4.275 4.184 0.091 RESID 57 (T): C 171.744 171.744 175.032 -3.288 RESID 57 (T): CA 62.240 62.240 62.057 0.183 RESID 57 (T): CB 69.941 69.941 68.460 1.481 RESID 57 (T): H 8.156 8.156 8.054 0.102 RESID 58 (R): N 124.521 124.521 127.524 -3.003 RESID 58 (R): HA 4.620 4.620 4.522 0.098 RESID 58 (R): C 171.187 171.187 175.482 -4.295 RESID 58 (R): CA 53.969 53.969 54.844 -0.875 RESID 58 (R): CB 30.146 30.146 29.602 0.544 RESID 58 (R): H 8.322 8.322 7.995 0.327 RESID 59 (P): HA 4.382 4.382 4.533 -0.151 RESID 59 (P): CA 62.903 62.903 62.569 0.334 RESID 59 (P): CB 32.193 32.193 32.603 -0.410 RESID 60 (K): N 122.142 122.142 119.339 2.803 RESID 60 (K): HA 4.203 4.203 4.554 -0.351 RESID 60 (K): CA 56.328 56.328 55.313 1.015 RESID 60 (K): CB 32.805 32.805 33.407 -0.602 RESID 60 (K): H 8.513 8.513 8.238 0.275 RESID 61 (M): N 122.695 122.695 119.849 2.846 RESID 61 (M): HA 4.598 4.598 4.695 -0.097 RESID 61 (M): C 173.077 173.077 176.028 -2.951 RESID 61 (M): CA 55.296 55.296 54.931 0.365 RESID 61 (M): CB 34.491 34.491 34.623 -0.132 RESID 61 (M): H 8.446 8.446 8.391 0.055 RESID 62 (T): N 115.170 115.170 115.942 -0.772 RESID 62 (T): HA 4.620 4.620 4.697 -0.077 RESID 62 (T): C 170.881 170.881 174.273 -3.392 RESID 62 (T): CA 59.858 59.858 58.242 1.616 RESID 62 (T): CB 68.752 68.752 69.790 -1.038 RESID 62 (T): H 8.437 8.437 8.302 0.135 RESID 63 (P): HA 4.274 4.274 4.033 0.241 RESID 63 (P): CA 65.374 65.374 65.637 -0.263 RESID 63 (P): CB 31.763 31.763 31.805 -0.042 RESID 64 (E): N 118.596 118.596 117.635 0.961 RESID 64 (E): HA 4.063 4.063 3.974 0.089 RESID 64 (E): CA 59.613 59.613 60.016 -0.403 RESID 64 (E): CB 29.017 29.017 29.320 -0.303 RESID 64 (E): H 8.813 8.813 8.616 0.197 RESID 65 (Q): N 121.250 121.250 118.623 2.627 RESID 65 (Q): HA 4.046 4.046 3.930 0.116 RESID 65 (Q): CA 58.116 58.116 58.919 -0.803 RESID 65 (Q): CB 28.711 28.711 28.687 0.024 RESID 65 (Q): H 7.964 7.964 7.649 0.315 RESID 66 (M): N 120.082 120.082 118.524 1.558 RESID 66 (M): HA 4.156 4.156 4.111 0.045 RESID 66 (M): CA 58.241 58.241 59.325 -1.084 RESID 66 (M): CB 32.558 32.558 32.374 0.184 RESID 66 (M): H 8.429 8.429 7.759 0.670 RESID 67 (A): N 122.222 122.222 121.917 0.305 RESID 67 (A): HA 4.157 4.157 3.951 0.206 RESID 67 (A): CA 54.271 54.271 55.269 -0.998 RESID 67 (A): CB 18.279 18.279 18.128 0.150 RESID 67 (A): H 8.106 8.106 8.329 -0.223 RESID 68 (K): N 120.031 120.031 119.260 0.771 RESID 68 (K): HA 4.127 4.127 4.004 0.123 RESID 68 (K): CA 58.373 58.373 59.756 -1.383 RESID 68 (K): CB 32.604 32.604 32.475 0.129 RESID 68 (K): H 7.815 7.815 8.351 -0.536 RESID 69 (E): N 119.896 119.896 119.274 0.622 RESID 69 (E): HA 4.123 4.123 3.975 0.148 RESID 69 (E): CA 58.549 58.549 59.614 -1.065 RESID 69 (E): CB 29.410 29.410 29.538 -0.128 RESID 69 (E): H 8.149 8.149 8.631 -0.482 RESID 70 (M): N 119.261 119.261 118.255 1.006 RESID 70 (M): HA 4.434 4.434 4.120 0.314 RESID 70 (M): C 174.607 174.607 178.592 -3.985 RESID 70 (M): CA 56.884 56.884 59.552 -2.668 RESID 70 (M): CB 32.159 32.159 32.703 -0.544 RESID 70 (M): H 8.215 8.215 8.614 -0.399 RESID 71 (S): N 115.618 115.618 115.438 0.180 RESID 71 (S): HA 4.265 4.265 4.078 0.187 RESID 71 (S): CA 60.463 60.463 62.063 -1.600 RESID 71 (S): CB 63.135 63.135 62.750 0.385 RESID 71 (S): H 8.161 8.161 8.392 -0.231 RESID 72 (E): N 122.328 122.328 121.176 1.152 RESID 72 (E): HA 4.113 4.113 4.098 0.015 RESID 72 (E): CA 58.116 58.116 58.615 -0.499 RESID 72 (E): CB 29.427 29.427 29.791 -0.364 RESID 72 (E): H 8.247 8.247 8.278 -0.031 RESID 73 (F): N 120.564 120.564 118.836 1.728 RESID 73 (F): HA 4.400 4.400 4.277 0.123 RESID 73 (F): CA 59.497 59.497 60.953 -1.456 RESID 73 (F): CB 39.182 39.182 39.655 -0.473 RESID 73 (F): H 8.126 8.126 7.812 0.314 RESID 74 (L): N 120.761 120.761 117.331 3.430 RESID 74 (L): HA 4.152 4.152 4.019 0.133 RESID 74 (L): CA 55.890 55.890 56.706 -0.816 RESID 74 (L): CB 42.106 42.106 41.581 0.525 RESID 74 (L): H 8.127 8.127 8.539 -0.412 RESID 75 (S): N 115.178 115.178 113.852 1.326 RESID 75 (S): HA 4.357 4.357 4.362 -0.005 RESID 75 (S): CA 58.921 58.921 58.005 0.916 RESID 75 (S): CB 63.534 63.534 63.808 -0.274 RESID 75 (S): H 8.003 8.003 7.456 0.547 RESID 76 (R): N 122.367 122.367 120.452 1.915 RESID 76 (R): HA 4.314 4.314 4.271 0.043 RESID 76 (R): CA 56.406 56.406 56.195 0.211 RESID 76 (R): CB 30.832 30.832 30.240 0.592 RESID 76 (R): H 7.985 7.985 8.523 -0.538 RESID 77 (G): N 109.723 109.723 106.656 3.067 RESID 77 (G): CA 44.400 44.400 44.207 0.193 RESID 77 (G): H 8.151 8.151 8.087 0.064 RESID 78 (P): HA 4.365 4.365 4.476 -0.111 RESID 78 (P): C 173.976 173.976 175.984 -2.008 RESID 78 (P): CA 63.226 63.226 62.775 0.451 RESID 78 (P): CB 32.028 32.028 31.581 0.447 N HA C CA CB H RESID 8 (Q): 3.999 0.034 -3.830 -1.000 0.763 -0.298 RESID 9 (A): 0.032 0.040 -2.164 -0.285 0.221 0.929 RESID 10 (V): 0.900 0.098 -2.754 -0.034 0.784 -0.041 RESID 11 (L): 1.357 0.228 -2.268 -0.603 0.300 -0.871 RESID 12 (E): 2.298 0.256 -3.630 -1.106 0.191 0.438 RESID 13 (Q): 1.362 -0.075 -3.657 -0.278 -0.222 -0.329 RESID 14 (E): 0.037 0.145 -2.865 -0.172 -0.067 -0.111 RESID 15 (R): 2.154 -0.029 -2.979 0.368 0.043 -0.184 RESID 16 (R): 1.329 -0.052 -1.828 0.487 0.497 -0.128 RESID 17 (D): 1.339 0.148 -2.491 -0.334 -0.862 0.361 RESID 18 (R): 3.493 0.032 -3.083 0.271 0.053 0.114 RESID 19 (E): -0.189 -0.065 -6.258 -0.079 -0.196 0.275 RESID 20 (L): 0.901 0.209 -3.968 -0.343 0.336 -0.642 RESID 21 (A): -0.516 0.131 -2.177 -0.340 -0.182 -0.112 RESID 22 (L): 0.231 0.157 -3.037 -0.832 0.005 -0.084 RESID 23 (R): 0.581 0.156 -2.833 -1.470 -0.029 -0.180 RESID 24 (I): 1.663 0.196 -2.755 -1.724 0.660 -0.152 RESID 25 (A): 1.670 0.261 -2.984 -1.413 0.456 -0.185 RESID 26 (Q): 1.225 0.225 -4.109 -1.577 0.224 -0.023 RESID 27 (S): -0.150 0.191 -3.495 -2.171 0.226 -0.082 RESID 28 (E): 0.656 0.066 -3.752 -0.904 1.070 -0.373 RESID 29 (A): 0.692 0.012 -2.531 -0.693 -0.245 0.178 RESID 30 (E): 2.422 -0.068 -2.835 0.587 -0.443 0.253 RESID 31 (L): 2.427 0.261 -0.032 -0.150 1.472 -0.106 RESID 32 (I): 4.898 0.060 ----- 0.038 -0.011 0.413 RESID 33 (S): 2.316 0.079 ----- -0.076 2.772 0.109 RESID 34 (D): -1.235 0.271 -2.673 -1.635 0.202 -0.219 RESID 35 (E): 1.131 0.212 -3.191 -0.574 0.055 0.066 RESID 36 (A): 2.252 0.257 -2.727 -1.669 0.482 0.584 RESID 37 (Q): 0.500 0.128 -3.726 -1.034 0.895 0.688 RESID 38 (A): 1.251 0.236 ----- -1.065 0.318 -0.217 RESID 39 (D): -0.279 0.147 ----- -1.046 0.286 0.181 RESID 40 (L): 1.871 0.232 ----- -1.034 0.288 -0.115 RESID 41 (A): 0.100 0.104 ----- -1.010 -0.093 0.024 RESID 42 (L): 1.621 0.143 ----- -0.965 0.306 -0.300 RESID 43 (R): 0.386 0.032 ----- -1.099 -0.620 -0.113 RESID 44 (R): 3.916 0.062 -4.103 -0.307 0.710 0.123 RESID 45 (S): 0.911 0.147 -4.944 0.814 -0.832 0.476 RESID 46 (L): -1.989 0.239 ----- -0.707 0.114 -0.494 RESID 47 (D): 1.048 0.041 -3.730 -1.004 1.268 0.152 RESID 48 (S): 1.425 -0.185 -3.653 -0.016 -0.340 0.340 RESID 49 (Y): -0.332 0.145 ----- -0.524 0.408 0.295 RESID 50 (P): ----- -0.112 -1.635 0.241 -0.814 ----- RESID 51 (V): 1.545 -0.191 -2.125 0.558 -0.932 0.143 RESID 52 (S): -2.133 -0.116 -2.128 -0.778 0.497 0.051 RESID 53 (K): 0.127 -0.164 -1.776 1.709 -1.271 0.119 RESID 54 (N): -0.986 0.172 -3.310 -0.839 0.716 0.000 RESID 55 (D): -5.277 -0.106 -3.017 -0.626 -0.127 0.107 RESID 56 (G): 0.480 ----- -2.537 0.441 ----- 0.040 RESID 57 (T): -0.281 0.091 -3.288 0.183 1.481 0.102 RESID 58 (R): -3.003 0.098 -4.295 -0.875 0.544 0.327 RESID 59 (P): ----- -0.151 ----- 0.334 -0.410 ----- RESID 60 (K): 2.803 -0.351 ----- 1.015 -0.602 0.275 RESID 61 (M): 2.846 -0.097 -2.951 0.365 -0.132 0.055 RESID 62 (T): -0.772 -0.077 -3.392 1.616 -1.038 0.135 RESID 63 (P): ----- 0.241 ----- -0.263 -0.042 ----- RESID 64 (E): 0.961 0.089 ----- -0.403 -0.303 0.197 RESID 65 (Q): 2.627 0.116 ----- -0.803 0.024 0.315 RESID 66 (M): 1.558 0.045 ----- -1.084 0.184 0.670 RESID 67 (A): 0.305 0.206 ----- -0.998 0.150 -0.223 RESID 68 (K): 0.771 0.123 ----- -1.383 0.129 -0.536 RESID 69 (E): 0.622 0.148 ----- -1.065 -0.128 -0.482 RESID 70 (M): 1.006 0.314 -3.985 -2.668 -0.544 -0.399 RESID 71 (S): 0.180 0.187 ----- -1.600 0.385 -0.231 RESID 72 (E): 1.152 0.015 ----- -0.499 -0.364 -0.031 RESID 73 (F): 1.728 0.123 ----- -1.456 -0.473 0.314 RESID 74 (L): 3.430 0.133 ----- -0.816 0.525 -0.412 RESID 75 (S): 1.326 -0.005 ----- 0.916 -0.274 0.547 RESID 76 (R): 1.915 0.043 ----- 0.211 0.592 -0.538 RESID 77 (G): 3.067 ----- ----- 0.193 ----- 0.064 RESID 78 (P): ----- -0.111 -2.008 0.451 0.447 ----- DATA CS_STAT_INFO N RMS: 1.887 ppm Count: 68 Average Difference: -0.952 +/- 1.641 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 74 Average Difference: -0.093 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 3.204 ppm Count: 46 Average Difference: 3.052 +/- 0.984 ppm DATA CS_STAT_INFO CA RMS: 0.992 ppm Count: 72 Average Difference: 0.512 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 0.650 ppm Count: 70 Average Difference: -0.141 +/- 0.639 ppm DATA CS_STAT_INFO HN RMS: 0.337 ppm Count: 68 Average Difference: -0.012 +/- 0.339 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.832 -1.549 RESID 7 (Q): HA 4.135 4.135 3.932 0.203 RESID 7 (Q): C 174.902 174.902 178.053 -3.151 RESID 7 (Q): CA 57.318 57.318 59.070 -1.752 RESID 7 (Q): CB 28.700 28.700 28.095 0.605 RESID 7 (Q): H 8.340 8.340 8.817 -0.477 RESID 8 (Q): N 120.710 120.710 117.081 3.629 RESID 8 (Q): HA 4.047 4.047 4.036 0.011 RESID 8 (Q): C 174.564 174.564 178.141 -3.577 RESID 8 (Q): CA 58.101 58.101 58.679 -0.578 RESID 8 (Q): CB 28.494 28.494 27.755 0.739 RESID 8 (Q): H 8.434 8.434 8.770 -0.336 RESID 9 (A): N 122.740 122.740 123.284 -0.544 RESID 9 (A): HA 4.193 4.193 4.055 0.138 RESID 9 (A): C 177.504 177.504 179.346 -1.842 RESID 9 (A): CA 54.582 54.582 54.892 -0.310 RESID 9 (A): CB 18.131 18.131 18.221 -0.090 RESID 9 (A): H 8.144 8.144 7.592 0.552 RESID 10 (V): N 120.344 120.344 119.671 0.673 RESID 10 (V): HA 3.795 3.795 3.680 0.115 RESID 10 (V): C 175.143 175.143 177.807 -2.664 RESID 10 (V): CA 65.426 65.426 65.395 0.031 RESID 10 (V): CB 32.068 32.068 31.372 0.696 RESID 10 (V): H 7.854 7.854 7.902 -0.048 RESID 11 (L): N 121.896 121.896 119.769 2.127 RESID 11 (L): HA 4.135 4.135 3.769 0.366 RESID 11 (L): C 177.143 177.143 178.683 -1.540 RESID 11 (L): CA 57.690 57.690 58.585 -0.895 RESID 11 (L): CB 41.643 41.643 41.333 0.311 RESID 11 (L): H 7.936 7.936 8.779 -0.843 RESID 12 (E): N 120.197 120.197 118.512 1.685 RESID 12 (E): HA 4.140 4.140 3.858 0.282 RESID 12 (E): C 175.602 175.602 179.008 -3.406 RESID 12 (E): CA 58.506 58.506 59.680 -1.174 RESID 12 (E): CB 29.257 29.257 29.284 -0.027 RESID 12 (E): H 8.310 8.310 7.949 0.361 RESID 13 (Q): N 120.843 120.843 119.034 1.809 RESID 13 (Q): HA 3.918 3.918 3.986 -0.068 RESID 13 (Q): C 174.656 174.656 178.581 -3.925 RESID 13 (Q): CA 58.421 58.421 58.854 -0.433 RESID 13 (Q): CB 28.104 28.104 28.251 -0.147 RESID 13 (Q): H 8.073 8.073 8.394 -0.321 RESID 14 (E): N 119.589 119.589 119.446 0.143 RESID 14 (E): HA 4.098 4.098 4.017 0.081 RESID 14 (E): C 176.412 176.412 179.105 -2.693 RESID 14 (E): CA 59.276 59.276 59.380 -0.104 RESID 14 (E): CB 29.319 29.319 29.250 0.069 RESID 14 (E): H 8.340 8.340 8.193 0.147 RESID 15 (R): N 120.353 120.353 119.591 0.762 RESID 15 (R): HA 3.980 3.980 3.979 0.001 RESID 15 (R): C 175.896 175.896 178.650 -2.754 RESID 15 (R): CA 59.503 59.503 59.202 0.301 RESID 15 (R): CB 29.834 29.834 29.857 -0.023 RESID 15 (R): H 7.995 7.995 8.407 -0.412 RESID 16 (R): N 120.490 120.490 120.058 0.432 RESID 16 (R): HA 4.034 4.034 4.286 -0.252 RESID 16 (R): C 176.476 176.476 178.411 -1.935 RESID 16 (R): CA 59.368 59.368 59.411 -0.043 RESID 16 (R): CB 29.832 29.832 29.953 -0.121 RESID 16 (R): H 8.169 8.169 8.409 -0.240 RESID 17 (D): N 120.965 120.965 119.261 1.704 RESID 17 (D): HA 4.439 4.439 4.286 0.153 RESID 17 (D): C 176.291 176.291 178.705 -2.414 RESID 17 (D): CA 57.252 57.252 57.514 -0.262 RESID 17 (D): CB 39.909 39.909 40.765 -0.856 RESID 17 (D): H 8.684 8.684 8.202 0.482 RESID 18 (R): N 122.128 122.128 119.066 3.062 RESID 18 (R): HA 4.131 4.131 3.983 0.148 RESID 18 (R): C 175.897 175.897 178.761 -2.864 RESID 18 (R): CA 59.153 59.153 59.515 -0.362 RESID 18 (R): CB 30.127 30.127 30.286 -0.159 RESID 18 (R): H 8.183 8.183 8.364 -0.181 RESID 19 (E): N 120.044 120.044 120.274 -0.230 RESID 19 (E): HA 4.017 4.017 3.930 0.087 RESID 19 (E): C 172.902 172.902 179.245 -6.343 RESID 19 (E): CA 59.189 59.189 59.572 -0.383 RESID 19 (E): CB 29.304 29.304 29.482 -0.178 RESID 19 (E): H 8.207 8.207 8.098 0.109 RESID 20 (L): N 121.172 121.172 119.869 1.303 RESID 20 (L): HA 4.132 4.132 3.942 0.190 RESID 20 (L): C 174.935 174.935 178.983 -4.048 RESID 20 (L): CA 57.876 57.876 58.197 -0.321 RESID 20 (L): CB 41.670 41.670 41.075 0.594 RESID 20 (L): H 8.102 8.102 8.165 -0.063 RESID 21 (A): N 120.754 120.754 121.607 -0.853 RESID 21 (A): HA 4.087 4.087 3.914 0.173 RESID 21 (A): C 177.689 177.689 180.038 -2.349 RESID 21 (A): CA 54.670 54.670 55.041 -0.371 RESID 21 (A): CB 17.987 17.987 18.088 -0.101 RESID 21 (A): H 7.864 7.864 7.955 -0.091 RESID 22 (L): N 119.357 119.357 118.660 0.697 RESID 22 (L): HA 4.177 4.177 4.047 0.130 RESID 22 (L): C 175.842 175.842 178.687 -2.845 RESID 22 (L): CA 57.057 57.057 58.242 -1.185 RESID 22 (L): CB 41.963 41.963 41.920 0.043 RESID 22 (L): H 7.901 7.901 8.550 -0.649 RESID 23 (R): N 120.416 120.416 119.281 1.135 RESID 23 (R): HA 4.151 4.151 3.987 0.164 RESID 23 (R): C 176.236 176.236 179.095 -2.859 RESID 23 (R): CA 58.534 58.534 59.743 -1.209 RESID 23 (R): CB 30.157 30.157 29.986 0.171 RESID 23 (R): H 7.890 7.890 7.876 0.014 RESID 24 (I): N 121.088 121.088 119.550 1.538 RESID 24 (I): HA 3.877 3.877 3.702 0.175 RESID 24 (I): C 174.946 174.946 177.653 -2.707 RESID 24 (I): CA 63.614 63.614 64.865 -1.252 RESID 24 (I): CB 38.215 38.215 37.462 0.753 RESID 24 (I): H 8.254 8.254 8.507 -0.253 RESID 25 (A): N 124.216 124.216 123.521 0.695 RESID 25 (A): HA 4.222 4.222 3.916 0.306 RESID 25 (A): C 176.883 176.883 179.745 -2.862 RESID 25 (A): CA 54.073 54.073 55.294 -1.222 RESID 25 (A): CB 18.477 18.477 18.083 0.394 RESID 25 (A): H 8.053 8.053 8.111 -0.058 RESID 26 (Q): N 118.617 118.617 117.506 1.111 RESID 26 (Q): HA 4.203 4.203 3.943 0.260 RESID 26 (Q): C 174.564 174.564 178.694 -4.130 RESID 26 (Q): CA 57.219 57.219 58.869 -1.650 RESID 26 (Q): CB 28.869 28.869 28.678 0.191 RESID 26 (Q): H 8.269 8.269 8.412 -0.143 RESID 27 (S): N 116.340 116.340 116.326 0.014 RESID 27 (S): HA 4.350 4.350 4.157 0.193 RESID 27 (S): C 172.902 172.902 176.314 -3.412 RESID 27 (S): CA 59.941 59.941 61.740 -1.799 RESID 27 (S): CB 63.458 63.458 63.004 0.454 RESID 27 (S): H 8.195 8.195 8.206 -0.011 RESID 28 (E): N 122.168 122.168 121.589 0.579 RESID 28 (E): HA 4.167 4.167 4.125 0.042 RESID 28 (E): C 174.568 174.568 177.991 -3.423 RESID 28 (E): CA 57.876 57.876 58.732 -0.856 RESID 28 (E): CB 29.960 29.960 29.087 0.873 RESID 28 (E): H 8.316 8.316 8.657 -0.341 RESID 29 (A): N 122.950 122.950 121.777 1.173 RESID 29 (A): HA 4.203 4.203 4.288 -0.085 RESID 29 (A): C 176.938 176.938 179.165 -2.227 RESID 29 (A): CA 53.357 53.357 53.817 -0.460 RESID 29 (A): CB 18.853 18.853 19.385 -0.532 RESID 29 (A): H 8.029 8.029 7.906 0.123 RESID 30 (E): N 119.092 119.092 116.444 2.648 RESID 30 (E): HA 4.154 4.154 4.362 -0.208 RESID 30 (E): C 174.531 174.531 177.287 -2.756 RESID 30 (E): CA 57.089 57.089 56.342 0.747 RESID 30 (E): CB 29.941 29.941 30.824 -0.883 RESID 30 (E): H 8.104 8.104 7.806 0.298 RESID 31 (L): N 122.322 122.322 119.049 3.273 RESID 31 (L): HA 4.288 4.288 3.993 0.295 RESID 31 (L): C 176.006 176.006 177.187 -1.181 RESID 31 (L): CA 55.698 55.698 56.212 -0.514 RESID 31 (L): CB 42.118 42.118 39.196 2.922 RESID 31 (L): H 8.016 8.016 8.660 -0.644 RESID 32 (I): N 121.365 121.365 118.226 3.139 RESID 32 (I): HA 4.152 4.152 3.932 0.220 RESID 32 (I): CA 61.344 61.344 63.710 -2.366 RESID 32 (I): CB 38.529 38.529 38.389 0.140 RESID 32 (I): H 8.050 8.050 7.667 0.383 RESID 33 (S): N 120.203 120.203 116.282 3.921 RESID 33 (S): HA 4.409 4.409 4.461 -0.052 RESID 33 (S): CA 58.468 58.468 57.546 0.922 RESID 33 (S): CB 64.021 64.021 61.418 2.603 RESID 33 (S): H 8.391 8.391 8.168 0.223 RESID 34 (D): N 123.136 123.136 122.782 0.354 RESID 34 (D): HA 4.494 4.494 4.246 0.248 RESID 34 (D): C 175.121 175.121 177.492 -2.371 RESID 34 (D): CA 55.680 55.680 57.246 -1.566 RESID 34 (D): CB 40.678 40.678 41.353 -0.675 RESID 34 (D): H 8.629 8.629 8.004 0.625 RESID 35 (E): N 121.638 121.638 119.032 2.606 RESID 35 (E): HA 4.108 4.108 3.983 0.125 RESID 35 (E): C 174.886 174.886 178.297 -3.411 RESID 35 (E): CA 58.585 58.585 59.082 -0.497 RESID 35 (E): CB 29.533 29.533 28.994 0.539 RESID 35 (E): H 8.579 8.579 8.551 0.028 RESID 36 (A): N 123.946 123.946 123.117 0.829 RESID 36 (A): HA 4.229 4.229 3.984 0.245 RESID 36 (A): C 177.012 177.012 180.069 -3.057 RESID 36 (A): CA 53.808 53.808 54.967 -1.159 RESID 36 (A): CB 18.545 18.545 17.971 0.574 RESID 36 (A): H 8.235 8.235 7.574 0.661 RESID 37 (Q): N 118.885 118.885 118.279 0.606 RESID 37 (Q): HA 4.126 4.126 3.877 0.249 RESID 37 (Q): C 174.897 174.897 178.558 -3.661 RESID 37 (Q): CA 57.401 57.401 58.472 -1.071 RESID 37 (Q): CB 28.781 28.781 27.957 0.824 RESID 37 (Q): H 8.295 8.295 7.737 0.558 RESID 38 (A): N 124.163 124.163 122.651 1.512 RESID 38 (A): HA 4.174 4.174 3.885 0.289 RESID 38 (A): CA 54.096 54.096 55.188 -1.092 RESID 38 (A): CB 18.456 18.456 18.015 0.441 RESID 38 (A): H 8.217 8.217 8.451 -0.234 RESID 39 (D): N 119.226 119.226 119.413 -0.187 RESID 39 (D): HA 4.476 4.476 4.273 0.203 RESID 39 (D): CA 55.844 55.844 57.254 -1.410 RESID 39 (D): CB 40.979 40.979 40.827 0.152 RESID 39 (D): H 8.145 8.145 7.927 0.218 RESID 40 (L): N 121.976 121.976 119.589 2.387 RESID 40 (L): HA 4.065 4.065 3.891 0.174 RESID 40 (L): CA 57.130 57.130 57.973 -0.843 RESID 40 (L): CB 41.962 41.962 41.638 0.324 RESID 40 (L): H 8.018 8.018 8.458 -0.440 RESID 41 (A): N 121.547 121.547 122.553 -1.006 RESID 41 (A): HA 4.100 4.100 4.064 0.036 RESID 41 (A): CA 54.059 54.059 55.152 -1.093 RESID 41 (A): CB 18.196 18.196 18.416 -0.220 RESID 41 (A): H 8.076 8.076 8.198 -0.122 RESID 42 (L): N 119.599 119.599 117.425 2.174 RESID 42 (L): HA 4.197 4.197 3.965 0.232 RESID 42 (L): CA 56.402 56.402 57.028 -0.626 RESID 42 (L): CB 42.026 42.026 41.474 0.552 RESID 42 (L): H 7.832 7.832 8.371 -0.539 RESID 43 (R): N 120.126 120.126 119.159 0.967 RESID 43 (R): HA 4.121 4.121 4.037 0.084 RESID 43 (R): CA 57.678 57.678 58.380 -0.702 RESID 43 (R): CB 30.194 30.194 30.745 -0.551 RESID 43 (R): H 8.047 8.047 8.172 -0.125 RESID 44 (R): N 120.206 120.206 118.969 1.237 RESID 44 (R): HA 4.239 4.239 4.075 0.164 RESID 44 (R): C 173.165 173.165 176.557 -3.392 RESID 44 (R): CA 57.111 57.111 57.039 0.072 RESID 44 (R): CB 30.592 30.592 29.448 1.144 RESID 44 (R): H 8.206 8.206 8.296 -0.090 RESID 45 (S): N 116.312 116.312 116.171 0.141 RESID 45 (S): HA 4.369 4.369 4.247 0.122 RESID 45 (S): C 170.903 170.903 175.512 -4.609 RESID 45 (S): CA 59.151 59.151 58.547 0.604 RESID 45 (S): CB 63.539 63.539 63.675 -0.136 RESID 45 (S): H 8.171 8.171 7.520 0.651 RESID 46 (L): N 123.524 123.524 124.391 -0.867 RESID 46 (L): HA 4.290 4.290 4.100 0.190 RESID 46 (L): CA 55.719 55.719 57.315 -1.596 RESID 46 (L): CB 42.071 42.071 41.181 0.890 RESID 46 (L): H 8.168 8.168 8.609 -0.441 RESID 47 (D): N 119.853 119.853 116.729 3.124 RESID 47 (D): HA 4.537 4.537 4.455 0.082 RESID 47 (D): C 173.143 173.143 177.796 -4.653 RESID 47 (D): CA 54.739 54.739 55.954 -1.215 RESID 47 (D): CB 40.937 40.937 40.422 0.515 RESID 47 (D): H 8.154 8.154 8.327 -0.173 RESID 48 (S): N 114.867 114.867 114.174 0.693 RESID 48 (S): HA 4.340 4.340 3.699 0.641 RESID 48 (S): C 170.816 170.816 173.859 -3.043 RESID 48 (S): CA 58.345 58.345 60.350 -2.005 RESID 48 (S): CB 63.835 63.835 62.195 1.640 RESID 48 (S): H 7.960 7.960 7.474 0.486 RESID 49 (Y): N 123.355 123.355 121.663 1.692 RESID 49 (Y): HA 4.735 4.735 4.907 -0.172 RESID 49 (Y): CA 56.141 56.141 54.950 1.191 RESID 49 (Y): CB 38.144 38.144 38.555 -0.411 RESID 49 (Y): H 8.102 8.102 7.720 0.382 RESID 50 (P): HA 4.427 4.427 4.423 0.004 RESID 50 (P): C 173.908 173.908 176.172 -2.264 RESID 50 (P): CA 63.045 63.045 62.703 0.342 RESID 50 (P): CB 31.892 31.892 32.495 -0.603 RESID 51 (V): N 120.746 120.746 119.389 1.357 RESID 51 (V): HA 4.088 4.088 4.198 -0.110 RESID 51 (V): C 173.504 173.504 175.549 -2.045 RESID 51 (V): CA 62.302 62.302 62.524 -0.222 RESID 51 (V): CB 32.866 32.866 32.498 0.368 RESID 51 (V): H 8.270 8.270 8.148 0.122 RESID 52 (S): N 119.837 119.837 120.842 -1.005 RESID 52 (S): HA 4.429 4.429 4.672 -0.243 RESID 52 (S): C 171.799 171.799 173.696 -1.897 RESID 52 (S): CA 58.088 58.088 57.089 0.999 RESID 52 (S): CB 63.948 63.948 65.045 -1.097 RESID 52 (S): H 8.493 8.493 8.180 0.313 RESID 53 (K): N 123.948 123.948 123.575 0.373 RESID 53 (K): HA 4.271 4.271 4.262 0.009 RESID 53 (K): C 173.547 173.547 176.764 -3.217 RESID 53 (K): CA 56.500 56.500 56.385 0.115 RESID 53 (K): CB 32.967 32.967 32.892 0.074 RESID 53 (K): H 8.531 8.531 8.653 -0.122 RESID 54 (N): N 119.853 119.853 117.544 2.309 RESID 54 (N): HA 4.699 4.699 4.316 0.383 RESID 54 (N): C 172.115 172.115 174.672 -2.557 RESID 54 (N): CA 53.212 53.212 54.308 -1.096 RESID 54 (N): CB 38.801 38.801 37.077 1.724 RESID 54 (N): H 8.532 8.532 8.865 -0.333 RESID 55 (D): N 121.271 121.271 116.273 4.998 RESID 55 (D): HA 4.574 4.574 4.241 0.333 RESID 55 (D): C 174.105 174.105 176.406 -2.301 RESID 55 (D): CA 54.159 54.159 55.688 -1.529 RESID 55 (D): CB 41.040 41.040 40.391 0.649 RESID 55 (D): H 8.297 8.297 8.517 -0.220 RESID 56 (G): N 109.368 109.368 105.966 3.402 RESID 56 (G): C 171.941 171.941 175.294 -3.353 RESID 56 (G): CA 45.511 45.511 45.178 0.333 RESID 56 (G): H 8.497 8.497 7.725 0.772 RESID 57 (T): N 113.628 113.628 115.004 -1.376 RESID 57 (T): HA 4.275 4.275 3.936 0.339 RESID 57 (T): C 171.744 171.744 174.527 -2.783 RESID 57 (T): CA 62.240 62.240 64.242 -2.002 RESID 57 (T): CB 69.941 69.941 68.515 1.426 RESID 57 (T): H 8.156 8.156 7.544 0.612 RESID 58 (R): N 124.521 124.521 127.608 -3.087 RESID 58 (R): HA 4.620 4.620 4.541 0.079 RESID 58 (R): C 171.187 171.187 175.189 -4.002 RESID 58 (R): CA 53.969 53.969 54.295 -0.326 RESID 58 (R): CB 30.146 30.146 29.977 0.169 RESID 58 (R): H 8.322 8.322 8.182 0.140 RESID 59 (P): HA 4.382 4.382 4.263 0.119 RESID 59 (P): CA 62.903 62.903 63.219 -0.316 RESID 59 (P): CB 32.193 32.193 32.346 -0.153 RESID 60 (K): N 122.142 122.142 118.259 3.883 RESID 60 (K): HA 4.203 4.203 4.409 -0.206 RESID 60 (K): CA 56.328 56.328 55.542 0.786 RESID 60 (K): CB 32.805 32.805 33.719 -0.914 RESID 60 (K): H 8.513 8.513 8.194 0.319 RESID 61 (M): N 122.695 122.695 117.970 4.725 RESID 61 (M): HA 4.598 4.598 4.789 -0.191 RESID 61 (M): C 173.077 173.077 175.346 -2.269 RESID 61 (M): CA 55.296 55.296 54.755 0.541 RESID 61 (M): CB 34.491 34.491 33.931 0.560 RESID 61 (M): H 8.446 8.446 8.161 0.285 RESID 62 (T): N 115.170 115.170 114.627 0.543 RESID 62 (T): HA 4.620 4.620 4.670 -0.050 RESID 62 (T): C 170.881 170.881 174.824 -3.943 RESID 62 (T): CA 59.858 59.858 59.545 0.313 RESID 62 (T): CB 68.752 68.752 69.667 -0.915 RESID 62 (T): H 8.437 8.437 8.292 0.145 RESID 63 (P): HA 4.274 4.274 4.047 0.227 RESID 63 (P): CA 65.374 65.374 65.709 -0.335 RESID 63 (P): CB 31.763 31.763 31.686 0.078 RESID 64 (E): N 118.596 118.596 116.714 1.882 RESID 64 (E): HA 4.063 4.063 3.998 0.065 RESID 64 (E): CA 59.613 59.613 59.292 0.321 RESID 64 (E): CB 29.017 29.017 29.349 -0.333 RESID 64 (E): H 8.813 8.813 7.979 0.834 RESID 65 (Q): N 121.250 121.250 118.588 2.662 RESID 65 (Q): HA 4.046 4.046 4.067 -0.021 RESID 65 (Q): CA 58.116 58.116 58.702 -0.586 RESID 65 (Q): CB 28.711 28.711 28.480 0.231 RESID 65 (Q): H 7.964 7.964 8.426 -0.462 RESID 66 (M): N 120.082 120.082 117.421 2.661 RESID 66 (M): HA 4.156 4.156 4.101 0.055 RESID 66 (M): CA 58.241 58.241 59.051 -0.810 RESID 66 (M): CB 32.558 32.558 31.636 0.922 RESID 66 (M): H 8.429 8.429 7.700 0.729 RESID 67 (A): N 122.222 122.222 123.028 -0.806 RESID 67 (A): HA 4.157 4.157 3.972 0.185 RESID 67 (A): CA 54.271 54.271 55.250 -0.979 RESID 67 (A): CB 18.279 18.279 18.038 0.241 RESID 67 (A): H 8.106 8.106 8.296 -0.190 RESID 68 (K): N 120.031 120.031 119.001 1.030 RESID 68 (K): HA 4.127 4.127 3.994 0.133 RESID 68 (K): CA 58.373 58.373 59.584 -1.211 RESID 68 (K): CB 32.604 32.604 32.446 0.158 RESID 68 (K): H 7.815 7.815 7.982 -0.167 RESID 69 (E): N 119.896 119.896 118.687 1.209 RESID 69 (E): HA 4.123 4.123 4.068 0.055 RESID 69 (E): CA 58.549 58.549 59.318 -0.769 RESID 69 (E): CB 29.410 29.410 29.393 0.017 RESID 69 (E): H 8.149 8.149 8.283 -0.134 RESID 70 (M): N 119.261 119.261 119.135 0.126 RESID 70 (M): HA 4.434 4.434 4.124 0.310 RESID 70 (M): C 174.607 174.607 178.514 -3.907 RESID 70 (M): CA 56.884 56.884 59.524 -2.640 RESID 70 (M): CB 32.159 32.159 32.575 -0.416 RESID 70 (M): H 8.215 8.215 8.788 -0.573 RESID 71 (S): N 115.618 115.618 114.551 1.067 RESID 71 (S): HA 4.265 4.265 4.078 0.187 RESID 71 (S): CA 60.463 60.463 61.585 -1.122 RESID 71 (S): CB 63.135 63.135 62.909 0.226 RESID 71 (S): H 8.161 8.161 8.163 -0.002 RESID 72 (E): N 122.328 122.328 121.455 0.873 RESID 72 (E): HA 4.113 4.113 4.102 0.011 RESID 72 (E): CA 58.116 58.116 58.861 -0.745 RESID 72 (E): CB 29.427 29.427 29.726 -0.299 RESID 72 (E): H 8.247 8.247 7.909 0.338 RESID 73 (F): N 120.564 120.564 118.828 1.736 RESID 73 (F): HA 4.400 4.400 4.268 0.132 RESID 73 (F): CA 59.497 59.497 60.773 -1.276 RESID 73 (F): CB 39.182 39.182 39.743 -0.561 RESID 73 (F): H 8.126 8.126 8.020 0.106 RESID 74 (L): N 120.761 120.761 116.747 4.014 RESID 74 (L): HA 4.152 4.152 4.174 -0.022 RESID 74 (L): CA 55.890 55.890 55.792 0.098 RESID 74 (L): CB 42.106 42.106 42.050 0.056 RESID 74 (L): H 8.127 8.127 8.211 -0.084 RESID 75 (S): N 115.178 115.178 114.103 1.075 RESID 75 (S): HA 4.357 4.357 4.066 0.291 RESID 75 (S): CA 58.921 58.921 58.772 0.149 RESID 75 (S): CB 63.534 63.534 63.261 0.273 RESID 75 (S): H 8.003 8.003 7.710 0.293 RESID 76 (R): N 122.367 122.367 127.471 -5.104 RESID 76 (R): HA 4.314 4.314 4.149 0.165 RESID 76 (R): CA 56.406 56.406 56.704 -0.298 RESID 76 (R): CB 30.832 30.832 30.360 0.472 RESID 76 (R): H 7.985 7.985 8.728 -0.743 RESID 77 (G): N 109.723 109.723 109.366 0.357 RESID 77 (G): CA 44.400 44.400 44.643 -0.243 RESID 77 (G): H 8.151 8.151 8.313 -0.162 RESID 78 (P): HA 4.365 4.365 4.505 -0.140 RESID 78 (P): C 173.976 173.976 177.470 -3.494 RESID 78 (P): CA 63.226 63.226 62.657 0.569 RESID 78 (P): CB 32.028 32.028 32.149 -0.121 N HA C CA CB H RESID 8 (Q): 3.629 0.011 -3.577 -0.578 0.739 -0.336 RESID 9 (A): -0.544 0.138 -1.842 -0.310 -0.090 0.552 RESID 10 (V): 0.673 0.115 -2.664 0.031 0.696 -0.048 RESID 11 (L): 2.127 0.366 -1.540 -0.895 0.311 -0.843 RESID 12 (E): 1.685 0.282 -3.406 -1.174 -0.027 0.361 RESID 13 (Q): 1.809 -0.068 -3.925 -0.433 -0.147 -0.321 RESID 14 (E): 0.143 0.081 -2.693 -0.104 0.069 0.147 RESID 15 (R): 0.762 0.001 -2.754 0.301 -0.023 -0.412 RESID 16 (R): 0.432 -0.252 -1.935 -0.043 -0.121 -0.240 RESID 17 (D): 1.704 0.153 -2.414 -0.262 -0.856 0.482 RESID 18 (R): 3.062 0.148 -2.864 -0.362 -0.159 -0.181 RESID 19 (E): -0.230 0.087 -6.343 -0.383 -0.178 0.109 RESID 20 (L): 1.303 0.190 -4.048 -0.321 0.594 -0.063 RESID 21 (A): -0.853 0.173 -2.349 -0.371 -0.101 -0.091 RESID 22 (L): 0.697 0.130 -2.845 -1.185 0.043 -0.649 RESID 23 (R): 1.135 0.164 -2.859 -1.209 0.171 0.014 RESID 24 (I): 1.538 0.175 -2.707 -1.252 0.753 -0.253 RESID 25 (A): 0.695 0.306 -2.862 -1.222 0.394 -0.058 RESID 26 (Q): 1.111 0.260 -4.130 -1.650 0.191 -0.143 RESID 27 (S): 0.014 0.193 -3.412 -1.799 0.454 -0.011 RESID 28 (E): 0.579 0.042 -3.423 -0.856 0.873 -0.341 RESID 29 (A): 1.173 -0.085 -2.227 -0.460 -0.532 0.123 RESID 30 (E): 2.648 -0.208 -2.756 0.747 -0.883 0.298 RESID 31 (L): 3.273 0.295 -1.181 -0.514 2.922 -0.644 RESID 32 (I): 3.139 0.220 ----- -2.366 0.140 0.383 RESID 33 (S): 3.921 -0.052 ----- 0.922 2.603 0.223 RESID 34 (D): 0.354 0.248 -2.371 -1.566 -0.675 0.625 RESID 35 (E): 2.606 0.125 -3.411 -0.497 0.539 0.028 RESID 36 (A): 0.829 0.245 -3.057 -1.159 0.574 0.661 RESID 37 (Q): 0.606 0.249 -3.661 -1.071 0.824 0.558 RESID 38 (A): 1.512 0.289 ----- -1.092 0.441 -0.234 RESID 39 (D): -0.187 0.203 ----- -1.410 0.152 0.218 RESID 40 (L): 2.387 0.174 ----- -0.843 0.324 -0.440 RESID 41 (A): -1.006 0.036 ----- -1.093 -0.220 -0.122 RESID 42 (L): 2.174 0.232 ----- -0.626 0.552 -0.539 RESID 43 (R): 0.967 0.084 ----- -0.702 -0.551 -0.125 RESID 44 (R): 1.237 0.164 -3.392 0.072 1.144 -0.090 RESID 45 (S): 0.141 0.122 -4.609 0.604 -0.136 0.651 RESID 46 (L): -0.867 0.190 ----- -1.596 0.890 -0.441 RESID 47 (D): 3.124 0.082 -4.653 -1.215 0.515 -0.173 RESID 48 (S): 0.693 0.641 -3.043 -2.005 1.640 0.486 RESID 49 (Y): 1.692 -0.172 ----- 1.191 -0.411 0.382 RESID 50 (P): ----- 0.004 -2.264 0.342 -0.603 ----- RESID 51 (V): 1.357 -0.110 -2.045 -0.222 0.368 0.122 RESID 52 (S): -1.005 -0.243 -1.897 0.999 -1.097 0.313 RESID 53 (K): 0.373 0.009 -3.217 0.115 0.074 -0.122 RESID 54 (N): 2.309 0.383 -2.557 -1.096 1.724 -0.333 RESID 55 (D): 4.998 0.333 -2.301 -1.529 0.649 -0.220 RESID 56 (G): 3.402 ----- -3.353 0.333 ----- 0.772 RESID 57 (T): -1.376 0.339 -2.783 -2.002 1.426 0.612 RESID 58 (R): -3.087 0.079 -4.002 -0.326 0.169 0.140 RESID 59 (P): ----- 0.119 ----- -0.316 -0.153 ----- RESID 60 (K): 3.883 -0.206 ----- 0.786 -0.914 0.319 RESID 61 (M): 4.725 -0.191 -2.269 0.541 0.560 0.285 RESID 62 (T): 0.543 -0.050 -3.943 0.313 -0.915 0.145 RESID 63 (P): ----- 0.227 ----- -0.335 0.078 ----- RESID 64 (E): 1.882 0.065 ----- 0.321 -0.333 0.834 RESID 65 (Q): 2.662 -0.021 ----- -0.586 0.231 -0.462 RESID 66 (M): 2.661 0.055 ----- -0.810 0.922 0.729 RESID 67 (A): -0.806 0.185 ----- -0.979 0.241 -0.190 RESID 68 (K): 1.030 0.133 ----- -1.211 0.158 -0.167 RESID 69 (E): 1.209 0.055 ----- -0.769 0.017 -0.134 RESID 70 (M): 0.126 0.310 -3.907 -2.640 -0.416 -0.573 RESID 71 (S): 1.067 0.187 ----- -1.122 0.226 -0.002 RESID 72 (E): 0.873 0.011 ----- -0.745 -0.299 0.338 RESID 73 (F): 1.736 0.132 ----- -1.276 -0.561 0.106 RESID 74 (L): 4.014 -0.022 ----- 0.098 0.056 -0.084 RESID 75 (S): 1.075 0.291 ----- 0.149 0.273 0.293 RESID 76 (R): -5.104 0.165 ----- -0.298 0.472 -0.743 RESID 77 (G): 0.357 ----- ----- -0.243 ----- -0.162 RESID 78 (P): ----- -0.140 -3.494 0.569 -0.121 ----- DATA CS_STAT_INFO N RMS: 2.081 ppm Count: 68 Average Difference: -1.165 +/- 1.736 ppm DATA CS_STAT_INFO HA RMS: 0.208 ppm Count: 74 Average Difference: -0.125 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 3.181 ppm Count: 46 Average Difference: 3.046 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.006 ppm Count: 72 Average Difference: 0.590 +/- 0.821 ppm DATA CS_STAT_INFO CB RMS: 0.756 ppm Count: 70 Average Difference: -0.233 +/- 0.725 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 68 Average Difference: -0.012 +/- 0.394 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.087 -0.804 RESID 7 (Q): HA 4.135 4.135 3.977 0.158 RESID 7 (Q): C 174.902 174.902 177.991 -3.089 RESID 7 (Q): CA 57.318 57.318 59.002 -1.685 RESID 7 (Q): CB 28.700 28.700 27.791 0.909 RESID 7 (Q): H 8.340 8.340 8.740 -0.400 RESID 8 (Q): N 120.710 120.710 116.800 3.910 RESID 8 (Q): HA 4.047 4.047 4.026 0.021 RESID 8 (Q): C 174.564 174.564 178.182 -3.618 RESID 8 (Q): CA 58.101 58.101 58.868 -0.767 RESID 8 (Q): CB 28.494 28.494 27.672 0.822 RESID 8 (Q): H 8.434 8.434 8.765 -0.331 RESID 9 (A): N 122.740 122.740 123.511 -0.771 RESID 9 (A): HA 4.193 4.193 4.081 0.112 RESID 9 (A): C 177.504 177.504 179.483 -1.979 RESID 9 (A): CA 54.582 54.582 54.895 -0.313 RESID 9 (A): CB 18.131 18.131 18.273 -0.142 RESID 9 (A): H 8.144 8.144 7.750 0.394 RESID 10 (V): N 120.344 120.344 119.336 1.008 RESID 10 (V): HA 3.795 3.795 3.547 0.248 RESID 10 (V): C 175.143 175.143 177.766 -2.623 RESID 10 (V): CA 65.426 65.426 66.049 -0.623 RESID 10 (V): CB 32.068 32.068 31.833 0.235 RESID 10 (V): H 7.854 7.854 7.953 -0.099 RESID 11 (L): N 121.896 121.896 120.506 1.390 RESID 11 (L): HA 4.135 4.135 4.081 0.054 RESID 11 (L): C 177.143 177.143 179.255 -2.112 RESID 11 (L): CA 57.690 57.690 58.207 -0.517 RESID 11 (L): CB 41.643 41.643 41.539 0.104 RESID 11 (L): H 7.936 7.936 8.694 -0.758 RESID 12 (E): N 120.197 120.197 118.129 2.068 RESID 12 (E): HA 4.140 4.140 3.859 0.281 RESID 12 (E): C 175.602 175.602 179.218 -3.616 RESID 12 (E): CA 58.506 58.506 59.627 -1.121 RESID 12 (E): CB 29.257 29.257 29.266 -0.009 RESID 12 (E): H 8.310 8.310 7.947 0.363 RESID 13 (Q): N 120.843 120.843 119.317 1.526 RESID 13 (Q): HA 3.918 3.918 4.038 -0.120 RESID 13 (Q): C 174.656 174.656 178.337 -3.681 RESID 13 (Q): CA 58.421 58.421 58.721 -0.300 RESID 13 (Q): CB 28.104 28.104 28.366 -0.262 RESID 13 (Q): H 8.073 8.073 8.350 -0.277 RESID 14 (E): N 119.589 119.589 120.386 -0.797 RESID 14 (E): HA 4.098 4.098 3.895 0.203 RESID 14 (E): C 176.412 176.412 179.047 -2.635 RESID 14 (E): CA 59.276 59.276 59.786 -0.510 RESID 14 (E): CB 29.319 29.319 29.428 -0.109 RESID 14 (E): H 8.340 8.340 8.714 -0.374 RESID 15 (R): N 120.353 120.353 118.491 1.862 RESID 15 (R): HA 3.980 3.980 3.917 0.063 RESID 15 (R): C 175.896 175.896 178.659 -2.763 RESID 15 (R): CA 59.503 59.503 60.123 -0.620 RESID 15 (R): CB 29.834 29.834 30.139 -0.305 RESID 15 (R): H 7.995 7.995 8.411 -0.416 RESID 16 (R): N 120.490 120.490 119.213 1.277 RESID 16 (R): HA 4.034 4.034 3.961 0.073 RESID 16 (R): C 176.476 176.476 178.087 -1.611 RESID 16 (R): CA 59.368 59.368 59.430 -0.062 RESID 16 (R): CB 29.832 29.832 29.959 -0.127 RESID 16 (R): H 8.169 8.169 8.155 0.014 RESID 17 (D): N 120.965 120.965 119.236 1.729 RESID 17 (D): HA 4.439 4.439 4.287 0.152 RESID 17 (D): C 176.291 176.291 178.673 -2.382 RESID 17 (D): CA 57.252 57.252 57.728 -0.476 RESID 17 (D): CB 39.909 39.909 40.872 -0.963 RESID 17 (D): H 8.684 8.684 8.490 0.194 RESID 18 (R): N 122.128 122.128 119.130 2.998 RESID 18 (R): HA 4.131 4.131 3.977 0.154 RESID 18 (R): C 175.897 175.897 178.978 -3.081 RESID 18 (R): CA 59.153 59.153 59.433 -0.280 RESID 18 (R): CB 30.127 30.127 30.238 -0.111 RESID 18 (R): H 8.183 8.183 8.255 -0.072 RESID 19 (E): N 120.044 120.044 119.891 0.153 RESID 19 (E): HA 4.017 4.017 3.998 0.019 RESID 19 (E): C 172.902 172.902 179.162 -6.260 RESID 19 (E): CA 59.189 59.189 59.450 -0.261 RESID 19 (E): CB 29.304 29.304 29.321 -0.017 RESID 19 (E): H 8.207 8.207 8.149 0.058 RESID 20 (L): N 121.172 121.172 120.310 0.862 RESID 20 (L): HA 4.132 4.132 3.951 0.181 RESID 20 (L): C 174.935 174.935 179.028 -4.093 RESID 20 (L): CA 57.876 57.876 58.109 -0.233 RESID 20 (L): CB 41.670 41.670 40.971 0.699 RESID 20 (L): H 8.102 8.102 8.246 -0.144 RESID 21 (A): N 120.754 120.754 121.486 -0.732 RESID 21 (A): HA 4.087 4.087 3.925 0.162 RESID 21 (A): C 177.689 177.689 180.105 -2.416 RESID 21 (A): CA 54.670 54.670 55.030 -0.360 RESID 21 (A): CB 17.987 17.987 18.094 -0.107 RESID 21 (A): H 7.864 7.864 8.031 -0.167 RESID 22 (L): N 119.357 119.357 119.219 0.138 RESID 22 (L): HA 4.177 4.177 4.031 0.146 RESID 22 (L): C 175.842 175.842 178.834 -2.992 RESID 22 (L): CA 57.057 57.057 57.914 -0.857 RESID 22 (L): CB 41.963 41.963 41.927 0.036 RESID 22 (L): H 7.901 7.901 8.155 -0.254 RESID 23 (R): N 120.416 120.416 119.863 0.553 RESID 23 (R): HA 4.151 4.151 3.948 0.203 RESID 23 (R): C 176.236 176.236 179.070 -2.834 RESID 23 (R): CA 58.534 58.534 60.071 -1.537 RESID 23 (R): CB 30.157 30.157 30.165 -0.008 RESID 23 (R): H 7.890 7.890 8.108 -0.218 RESID 24 (I): N 121.088 121.088 119.352 1.736 RESID 24 (I): HA 3.877 3.877 3.714 0.163 RESID 24 (I): C 174.946 174.946 177.704 -2.758 RESID 24 (I): CA 63.614 63.614 64.939 -1.325 RESID 24 (I): CB 38.215 38.215 37.438 0.777 RESID 24 (I): H 8.254 8.254 8.623 -0.369 RESID 25 (A): N 124.216 124.216 122.804 1.412 RESID 25 (A): HA 4.222 4.222 3.952 0.270 RESID 25 (A): C 176.883 176.883 180.044 -3.161 RESID 25 (A): CA 54.073 54.073 55.301 -1.228 RESID 25 (A): CB 18.477 18.477 18.144 0.333 RESID 25 (A): H 8.053 8.053 8.100 -0.047 RESID 26 (Q): N 118.617 118.617 117.079 1.538 RESID 26 (Q): HA 4.203 4.203 4.095 0.108 RESID 26 (Q): C 174.564 174.564 178.758 -4.194 RESID 26 (Q): CA 57.219 57.219 58.111 -0.892 RESID 26 (Q): CB 28.869 28.869 28.266 0.603 RESID 26 (Q): H 8.269 8.269 8.562 -0.293 RESID 27 (S): N 116.340 116.340 116.575 -0.235 RESID 27 (S): HA 4.350 4.350 4.186 0.164 RESID 27 (S): C 172.902 172.902 176.460 -3.558 RESID 27 (S): CA 59.941 59.941 62.209 -2.268 RESID 27 (S): CB 63.458 63.458 63.135 0.323 RESID 27 (S): H 8.195 8.195 8.286 -0.091 RESID 28 (E): N 122.168 122.168 121.894 0.274 RESID 28 (E): HA 4.167 4.167 4.110 0.057 RESID 28 (E): C 174.568 174.568 178.233 -3.665 RESID 28 (E): CA 57.876 57.876 58.752 -0.876 RESID 28 (E): CB 29.960 29.960 28.980 0.980 RESID 28 (E): H 8.316 8.316 8.538 -0.222 RESID 29 (A): N 122.950 122.950 121.952 0.998 RESID 29 (A): HA 4.203 4.203 4.172 0.031 RESID 29 (A): C 176.938 176.938 179.563 -2.625 RESID 29 (A): CA 53.357 53.357 54.344 -0.987 RESID 29 (A): CB 18.853 18.853 18.639 0.214 RESID 29 (A): H 8.029 8.029 7.831 0.198 RESID 30 (E): N 119.092 119.092 117.124 1.968 RESID 30 (E): HA 4.154 4.154 4.263 -0.108 RESID 30 (E): C 174.531 174.531 177.266 -2.735 RESID 30 (E): CA 57.089 57.089 56.378 0.711 RESID 30 (E): CB 29.941 29.941 30.381 -0.440 RESID 30 (E): H 8.104 8.104 7.837 0.267 RESID 31 (L): N 122.322 122.322 117.512 4.810 RESID 31 (L): HA 4.288 4.288 3.963 0.325 RESID 31 (L): C 176.006 176.006 175.590 0.416 RESID 31 (L): CA 55.698 55.698 56.126 -0.428 RESID 31 (L): CB 42.118 42.118 40.462 1.655 RESID 31 (L): H 8.016 8.016 8.261 -0.245 RESID 32 (I): N 121.365 121.365 117.824 3.541 RESID 32 (I): HA 4.152 4.152 4.170 -0.018 RESID 32 (I): CA 61.344 61.344 62.581 -1.237 RESID 32 (I): CB 38.529 38.529 39.133 -0.604 RESID 32 (I): H 8.050 8.050 7.761 0.289 RESID 33 (S): N 120.203 120.203 115.176 5.027 RESID 33 (S): HA 4.409 4.409 4.085 0.324 RESID 33 (S): CA 58.468 58.468 59.326 -0.858 RESID 33 (S): CB 64.021 64.021 61.337 2.684 RESID 33 (S): H 8.391 8.391 7.987 0.404 RESID 34 (D): N 123.136 123.136 119.747 3.389 RESID 34 (D): HA 4.494 4.494 4.163 0.331 RESID 34 (D): C 175.121 175.121 178.144 -3.023 RESID 34 (D): CA 55.680 55.680 56.803 -1.123 RESID 34 (D): CB 40.678 40.678 40.120 0.558 RESID 34 (D): H 8.629 8.629 8.539 0.090 RESID 35 (E): N 121.638 121.638 120.943 0.695 RESID 35 (E): HA 4.108 4.108 3.914 0.194 RESID 35 (E): C 174.886 174.886 178.067 -3.181 RESID 35 (E): CA 58.585 58.585 59.478 -0.894 RESID 35 (E): CB 29.533 29.533 29.248 0.285 RESID 35 (E): H 8.579 8.579 8.269 0.310 RESID 36 (A): N 123.946 123.946 121.384 2.562 RESID 36 (A): HA 4.229 4.229 3.926 0.303 RESID 36 (A): C 177.012 177.012 180.062 -3.050 RESID 36 (A): CA 53.808 53.808 55.271 -1.463 RESID 36 (A): CB 18.545 18.545 17.866 0.679 RESID 36 (A): H 8.235 8.235 7.835 0.400 RESID 37 (Q): N 118.885 118.885 118.156 0.729 RESID 37 (Q): HA 4.126 4.126 3.914 0.212 RESID 37 (Q): C 174.897 174.897 178.567 -3.670 RESID 37 (Q): CA 57.401 57.401 58.330 -0.929 RESID 37 (Q): CB 28.781 28.781 27.915 0.866 RESID 37 (Q): H 8.295 8.295 7.656 0.639 RESID 38 (A): N 124.163 124.163 122.947 1.216 RESID 38 (A): HA 4.174 4.174 3.873 0.301 RESID 38 (A): CA 54.096 54.096 55.243 -1.147 RESID 38 (A): CB 18.456 18.456 17.979 0.477 RESID 38 (A): H 8.217 8.217 8.520 -0.303 RESID 39 (D): N 119.226 119.226 119.603 -0.377 RESID 39 (D): HA 4.476 4.476 4.307 0.169 RESID 39 (D): CA 55.844 55.844 57.056 -1.212 RESID 39 (D): CB 40.979 40.979 40.538 0.441 RESID 39 (D): H 8.145 8.145 8.307 -0.162 RESID 40 (L): N 121.976 121.976 119.995 1.981 RESID 40 (L): HA 4.065 4.065 3.854 0.211 RESID 40 (L): CA 57.130 57.130 57.988 -0.858 RESID 40 (L): CB 41.962 41.962 41.657 0.305 RESID 40 (L): H 8.018 8.018 8.142 -0.124 RESID 41 (A): N 121.547 121.547 121.660 -0.113 RESID 41 (A): HA 4.100 4.100 4.001 0.099 RESID 41 (A): CA 54.059 54.059 55.110 -1.051 RESID 41 (A): CB 18.196 18.196 18.521 -0.325 RESID 41 (A): H 8.076 8.076 8.226 -0.150 RESID 42 (L): N 119.599 119.599 116.835 2.764 RESID 42 (L): HA 4.197 4.197 4.110 0.087 RESID 42 (L): CA 56.402 56.402 56.783 -0.381 RESID 42 (L): CB 42.026 42.026 41.743 0.283 RESID 42 (L): H 7.832 7.832 8.145 -0.313 RESID 43 (R): N 120.126 120.126 118.826 1.300 RESID 43 (R): HA 4.121 4.121 4.088 0.033 RESID 43 (R): CA 57.678 57.678 58.502 -0.824 RESID 43 (R): CB 30.194 30.194 30.721 -0.527 RESID 43 (R): H 8.047 8.047 7.992 0.055 RESID 44 (R): N 120.206 120.206 118.882 1.324 RESID 44 (R): HA 4.239 4.239 4.227 0.012 RESID 44 (R): C 173.165 173.165 175.670 -2.505 RESID 44 (R): CA 57.111 57.111 56.543 0.568 RESID 44 (R): CB 30.592 30.592 29.755 0.837 RESID 44 (R): H 8.206 8.206 8.042 0.164 RESID 45 (S): N 116.312 116.312 114.879 1.433 RESID 45 (S): HA 4.369 4.369 4.381 -0.012 RESID 45 (S): C 170.903 170.903 176.031 -5.128 RESID 45 (S): CA 59.151 59.151 59.139 0.012 RESID 45 (S): CB 63.539 63.539 63.114 0.425 RESID 45 (S): H 8.171 8.171 7.351 0.820 RESID 46 (L): N 123.524 123.524 122.943 0.581 RESID 46 (L): HA 4.290 4.290 4.350 -0.060 RESID 46 (L): CA 55.719 55.719 56.666 -0.947 RESID 46 (L): CB 42.071 42.071 41.551 0.520 RESID 46 (L): H 8.168 8.168 8.016 0.152 RESID 47 (D): N 119.853 119.853 119.767 0.086 RESID 47 (D): HA 4.537 4.537 4.537 0.000 RESID 47 (D): C 173.143 173.143 176.341 -3.198 RESID 47 (D): CA 54.739 54.739 54.630 0.109 RESID 47 (D): CB 40.937 40.937 40.523 0.414 RESID 47 (D): H 8.154 8.154 8.115 0.039 RESID 48 (S): N 114.867 114.867 112.092 2.775 RESID 48 (S): HA 4.340 4.340 4.064 0.276 RESID 48 (S): C 170.816 170.816 173.337 -2.521 RESID 48 (S): CA 58.345 58.345 58.815 -0.470 RESID 48 (S): CB 63.835 63.835 62.109 1.726 RESID 48 (S): H 7.960 7.960 8.144 -0.184 RESID 49 (Y): N 123.355 123.355 118.863 4.492 RESID 49 (Y): HA 4.735 4.735 4.629 0.106 RESID 49 (Y): CA 56.141 56.141 55.306 0.835 RESID 49 (Y): CB 38.144 38.144 37.673 0.471 RESID 49 (Y): H 8.102 8.102 8.139 -0.037 RESID 50 (P): HA 4.427 4.427 4.333 0.094 RESID 50 (P): C 173.908 173.908 175.689 -1.781 RESID 50 (P): CA 63.045 63.045 62.136 0.909 RESID 50 (P): CB 31.892 31.892 32.589 -0.697 RESID 51 (V): N 120.746 120.746 120.749 -0.003 RESID 51 (V): HA 4.088 4.088 4.179 -0.091 RESID 51 (V): C 173.504 173.504 175.578 -2.074 RESID 51 (V): CA 62.302 62.302 61.828 0.474 RESID 51 (V): CB 32.866 32.866 32.113 0.753 RESID 51 (V): H 8.270 8.270 8.058 0.212 RESID 52 (S): N 119.837 119.837 123.571 -3.734 RESID 52 (S): HA 4.429 4.429 4.546 -0.117 RESID 52 (S): C 171.799 171.799 173.922 -2.123 RESID 52 (S): CA 58.088 58.088 58.370 -0.282 RESID 52 (S): CB 63.948 63.948 63.037 0.911 RESID 52 (S): H 8.493 8.493 8.646 -0.153 RESID 53 (K): N 123.948 123.948 126.665 -2.717 RESID 53 (K): HA 4.271 4.271 4.581 -0.310 RESID 53 (K): C 173.547 173.547 175.672 -2.125 RESID 53 (K): CA 56.500 56.500 55.422 1.077 RESID 53 (K): CB 32.967 32.967 33.082 -0.115 RESID 53 (K): H 8.531 8.531 8.183 0.348 RESID 54 (N): N 119.853 119.853 118.745 1.108 RESID 54 (N): HA 4.699 4.699 4.908 -0.209 RESID 54 (N): C 172.115 172.115 174.522 -2.407 RESID 54 (N): CA 53.212 53.212 53.371 -0.159 RESID 54 (N): CB 38.801 38.801 39.195 -0.394 RESID 54 (N): H 8.532 8.532 8.621 -0.089 RESID 55 (D): N 121.271 121.271 121.193 0.078 RESID 55 (D): HA 4.574 4.574 4.422 0.152 RESID 55 (D): C 174.105 174.105 177.401 -3.296 RESID 55 (D): CA 54.159 54.159 55.570 -1.411 RESID 55 (D): CB 41.040 41.040 40.856 0.184 RESID 55 (D): H 8.297 8.297 8.359 -0.062 RESID 56 (G): N 109.368 109.368 107.119 2.249 RESID 56 (G): C 171.941 171.941 174.346 -2.405 RESID 56 (G): CA 45.511 45.511 46.226 -0.715 RESID 56 (G): H 8.497 8.497 8.408 0.089 RESID 57 (T): N 113.628 113.628 110.892 2.736 RESID 57 (T): HA 4.275 4.275 4.356 -0.081 RESID 57 (T): C 171.744 171.744 174.577 -2.833 RESID 57 (T): CA 62.240 62.240 60.941 1.300 RESID 57 (T): CB 69.941 69.941 70.023 -0.082 RESID 57 (T): H 8.156 8.156 7.602 0.554 RESID 58 (R): N 124.521 124.521 123.347 1.174 RESID 58 (R): HA 4.620 4.620 4.524 0.096 RESID 58 (R): C 171.187 171.187 175.802 -4.615 RESID 58 (R): CA 53.969 53.969 55.277 -1.308 RESID 58 (R): CB 30.146 30.146 30.241 -0.095 RESID 58 (R): H 8.322 8.322 8.376 -0.054 RESID 59 (P): HA 4.382 4.382 4.527 -0.145 RESID 59 (P): CA 62.903 62.903 62.778 0.125 RESID 59 (P): CB 32.193 32.193 32.494 -0.301 RESID 60 (K): N 122.142 122.142 118.407 3.735 RESID 60 (K): HA 4.203 4.203 4.492 -0.289 RESID 60 (K): CA 56.328 56.328 55.044 1.284 RESID 60 (K): CB 32.805 32.805 34.069 -1.264 RESID 60 (K): H 8.513 8.513 8.225 0.288 RESID 61 (M): N 122.695 122.695 120.776 1.919 RESID 61 (M): HA 4.598 4.598 4.505 0.093 RESID 61 (M): C 173.077 173.077 176.331 -3.254 RESID 61 (M): CA 55.296 55.296 54.978 0.318 RESID 61 (M): CB 34.491 34.491 33.066 1.425 RESID 61 (M): H 8.446 8.446 8.337 0.109 RESID 62 (T): N 115.170 115.170 118.495 -3.325 RESID 62 (T): HA 4.620 4.620 4.712 -0.092 RESID 62 (T): C 170.881 170.881 174.103 -3.222 RESID 62 (T): CA 59.858 59.858 59.151 0.707 RESID 62 (T): CB 68.752 68.752 69.877 -1.125 RESID 62 (T): H 8.437 8.437 8.261 0.175 RESID 63 (P): HA 4.274 4.274 4.055 0.219 RESID 63 (P): CA 65.374 65.374 65.898 -0.524 RESID 63 (P): CB 31.763 31.763 31.711 0.052 RESID 64 (E): N 118.596 118.596 117.477 1.119 RESID 64 (E): HA 4.063 4.063 3.970 0.093 RESID 64 (E): CA 59.613 59.613 59.583 0.030 RESID 64 (E): CB 29.017 29.017 29.213 -0.196 RESID 64 (E): H 8.813 8.813 8.141 0.672 RESID 65 (Q): N 121.250 121.250 118.032 3.218 RESID 65 (Q): HA 4.046 4.046 3.986 0.060 RESID 65 (Q): CA 58.116 58.116 58.959 -0.843 RESID 65 (Q): CB 28.711 28.711 28.509 0.202 RESID 65 (Q): H 7.964 7.964 7.734 0.230 RESID 66 (M): N 120.082 120.082 118.248 1.834 RESID 66 (M): HA 4.156 4.156 4.044 0.112 RESID 66 (M): CA 58.241 58.241 59.047 -0.806 RESID 66 (M): CB 32.558 32.558 32.321 0.237 RESID 66 (M): H 8.429 8.429 8.038 0.391 RESID 67 (A): N 122.222 122.222 122.568 -0.346 RESID 67 (A): HA 4.157 4.157 3.915 0.242 RESID 67 (A): CA 54.271 54.271 55.506 -1.235 RESID 67 (A): CB 18.279 18.279 17.911 0.368 RESID 67 (A): H 8.106 8.106 8.347 -0.241 RESID 68 (K): N 120.031 120.031 118.671 1.360 RESID 68 (K): HA 4.127 4.127 3.973 0.154 RESID 68 (K): CA 58.373 58.373 59.631 -1.258 RESID 68 (K): CB 32.604 32.604 32.465 0.139 RESID 68 (K): H 7.815 7.815 8.424 -0.609 RESID 69 (E): N 119.896 119.896 119.013 0.883 RESID 69 (E): HA 4.123 4.123 4.047 0.076 RESID 69 (E): CA 58.549 58.549 59.523 -0.974 RESID 69 (E): CB 29.410 29.410 29.369 0.041 RESID 69 (E): H 8.149 8.149 8.219 -0.070 RESID 70 (M): N 119.261 119.261 119.009 0.252 RESID 70 (M): HA 4.434 4.434 4.186 0.248 RESID 70 (M): C 174.607 174.607 178.532 -3.925 RESID 70 (M): CA 56.884 56.884 59.569 -2.685 RESID 70 (M): CB 32.159 32.159 32.631 -0.472 RESID 70 (M): H 8.215 8.215 8.786 -0.571 RESID 71 (S): N 115.618 115.618 114.914 0.704 RESID 71 (S): HA 4.265 4.265 4.082 0.183 RESID 71 (S): CA 60.463 60.463 61.914 -1.451 RESID 71 (S): CB 63.135 63.135 62.960 0.175 RESID 71 (S): H 8.161 8.161 8.181 -0.020 RESID 72 (E): N 122.328 122.328 121.134 1.194 RESID 72 (E): HA 4.113 4.113 4.158 -0.045 RESID 72 (E): CA 58.116 58.116 58.551 -0.435 RESID 72 (E): CB 29.427 29.427 29.733 -0.305 RESID 72 (E): H 8.247 8.247 8.299 -0.052 RESID 73 (F): N 120.564 120.564 119.085 1.479 RESID 73 (F): HA 4.400 4.400 4.274 0.126 RESID 73 (F): CA 59.497 59.497 61.005 -1.508 RESID 73 (F): CB 39.182 39.182 40.045 -0.863 RESID 73 (F): H 8.126 8.126 8.059 0.067 RESID 74 (L): N 120.761 120.761 117.464 3.297 RESID 74 (L): HA 4.152 4.152 3.861 0.291 RESID 74 (L): CA 55.890 55.890 57.699 -1.809 RESID 74 (L): CB 42.106 42.106 41.517 0.589 RESID 74 (L): H 8.127 8.127 8.732 -0.605 RESID 75 (S): N 115.178 115.178 112.604 2.574 RESID 75 (S): HA 4.357 4.357 4.345 0.012 RESID 75 (S): CA 58.921 58.921 59.045 -0.124 RESID 75 (S): CB 63.534 63.534 62.529 1.004 RESID 75 (S): H 8.003 8.003 7.766 0.237 RESID 76 (R): N 122.367 122.367 119.075 3.292 RESID 76 (R): HA 4.314 4.314 4.368 -0.054 RESID 76 (R): CA 56.406 56.406 55.901 0.505 RESID 76 (R): CB 30.832 30.832 31.243 -0.411 RESID 76 (R): H 7.985 7.985 7.757 0.228 RESID 77 (G): N 109.723 109.723 110.131 -0.408 RESID 77 (G): CA 44.400 44.400 45.843 -1.443 RESID 77 (G): H 8.151 8.151 7.476 0.675 RESID 78 (P): HA 4.365 4.365 4.277 0.088 RESID 78 (P): C 173.976 173.976 176.243 -2.267 RESID 78 (P): CA 63.226 63.226 62.763 0.463 RESID 78 (P): CB 32.028 32.028 31.979 0.049 N HA C CA CB H RESID 8 (Q): 3.910 0.021 -3.618 -0.767 0.822 -0.331 RESID 9 (A): -0.771 0.112 -1.979 -0.313 -0.142 0.394 RESID 10 (V): 1.008 0.248 -2.623 -0.623 0.235 -0.099 RESID 11 (L): 1.390 0.054 -2.112 -0.517 0.104 -0.758 RESID 12 (E): 2.068 0.281 -3.616 -1.121 -0.009 0.363 RESID 13 (Q): 1.526 -0.120 -3.681 -0.300 -0.262 -0.277 RESID 14 (E): -0.797 0.203 -2.635 -0.510 -0.109 -0.374 RESID 15 (R): 1.862 0.063 -2.763 -0.620 -0.305 -0.416 RESID 16 (R): 1.277 0.073 -1.611 -0.062 -0.127 0.014 RESID 17 (D): 1.729 0.152 -2.382 -0.476 -0.963 0.194 RESID 18 (R): 2.998 0.154 -3.081 -0.280 -0.111 -0.072 RESID 19 (E): 0.153 0.019 -6.260 -0.261 -0.017 0.058 RESID 20 (L): 0.862 0.181 -4.093 -0.233 0.699 -0.144 RESID 21 (A): -0.732 0.162 -2.416 -0.360 -0.107 -0.167 RESID 22 (L): 0.138 0.146 -2.992 -0.857 0.036 -0.254 RESID 23 (R): 0.553 0.203 -2.834 -1.537 -0.008 -0.218 RESID 24 (I): 1.736 0.163 -2.758 -1.325 0.777 -0.369 RESID 25 (A): 1.412 0.270 -3.161 -1.228 0.333 -0.047 RESID 26 (Q): 1.538 0.108 -4.194 -0.892 0.603 -0.293 RESID 27 (S): -0.235 0.164 -3.558 -2.268 0.323 -0.091 RESID 28 (E): 0.274 0.057 -3.665 -0.876 0.980 -0.222 RESID 29 (A): 0.998 0.031 -2.625 -0.987 0.214 0.198 RESID 30 (E): 1.968 -0.108 -2.735 0.711 -0.440 0.267 RESID 31 (L): 4.810 0.325 0.416 -0.428 1.655 -0.245 RESID 32 (I): 3.541 -0.018 ----- -1.237 -0.604 0.289 RESID 33 (S): 5.027 0.324 ----- -0.858 2.684 0.404 RESID 34 (D): 3.389 0.331 -3.023 -1.123 0.558 0.090 RESID 35 (E): 0.695 0.194 -3.181 -0.894 0.285 0.310 RESID 36 (A): 2.562 0.303 -3.050 -1.463 0.679 0.400 RESID 37 (Q): 0.729 0.212 -3.670 -0.929 0.866 0.639 RESID 38 (A): 1.216 0.301 ----- -1.147 0.477 -0.303 RESID 39 (D): -0.377 0.169 ----- -1.212 0.441 -0.162 RESID 40 (L): 1.981 0.211 ----- -0.858 0.305 -0.124 RESID 41 (A): -0.113 0.099 ----- -1.051 -0.325 -0.150 RESID 42 (L): 2.764 0.087 ----- -0.381 0.283 -0.313 RESID 43 (R): 1.300 0.033 ----- -0.824 -0.527 0.055 RESID 44 (R): 1.324 0.012 -2.505 0.568 0.837 0.164 RESID 45 (S): 1.433 -0.012 -5.128 0.012 0.425 0.820 RESID 46 (L): 0.581 -0.060 ----- -0.947 0.520 0.152 RESID 47 (D): 0.086 0.000 -3.198 0.109 0.414 0.039 RESID 48 (S): 2.775 0.276 -2.521 -0.470 1.726 -0.184 RESID 49 (Y): 4.492 0.106 ----- 0.835 0.471 -0.037 RESID 50 (P): ----- 0.094 -1.781 0.909 -0.697 ----- RESID 51 (V): -0.003 -0.091 -2.074 0.474 0.753 0.212 RESID 52 (S): -3.734 -0.117 -2.123 -0.282 0.911 -0.153 RESID 53 (K): -2.717 -0.310 -2.125 1.077 -0.115 0.348 RESID 54 (N): 1.108 -0.209 -2.407 -0.159 -0.394 -0.089 RESID 55 (D): 0.078 0.152 -3.296 -1.411 0.184 -0.062 RESID 56 (G): 2.249 ----- -2.405 -0.715 ----- 0.089 RESID 57 (T): 2.736 -0.081 -2.833 1.300 -0.082 0.554 RESID 58 (R): 1.174 0.096 -4.615 -1.308 -0.095 -0.054 RESID 59 (P): ----- -0.145 ----- 0.125 -0.301 ----- RESID 60 (K): 3.735 -0.289 ----- 1.284 -1.264 0.288 RESID 61 (M): 1.919 0.093 -3.254 0.318 1.425 0.109 RESID 62 (T): -3.325 -0.092 -3.222 0.707 -1.125 0.175 RESID 63 (P): ----- 0.219 ----- -0.524 0.052 ----- RESID 64 (E): 1.119 0.093 ----- 0.030 -0.196 0.672 RESID 65 (Q): 3.218 0.060 ----- -0.843 0.202 0.230 RESID 66 (M): 1.834 0.112 ----- -0.806 0.237 0.391 RESID 67 (A): -0.346 0.242 ----- -1.235 0.368 -0.241 RESID 68 (K): 1.360 0.154 ----- -1.258 0.139 -0.609 RESID 69 (E): 0.883 0.076 ----- -0.974 0.041 -0.070 RESID 70 (M): 0.252 0.248 -3.925 -2.685 -0.472 -0.571 RESID 71 (S): 0.704 0.183 ----- -1.451 0.175 -0.020 RESID 72 (E): 1.194 -0.045 ----- -0.435 -0.305 -0.052 RESID 73 (F): 1.479 0.126 ----- -1.508 -0.863 0.067 RESID 74 (L): 3.297 0.291 ----- -1.809 0.589 -0.605 RESID 75 (S): 2.574 0.012 ----- -0.124 1.004 0.237 RESID 76 (R): 3.292 -0.054 ----- 0.505 -0.411 0.228 RESID 77 (G): -0.408 ----- ----- -1.443 ----- 0.675 RESID 78 (P): ----- 0.088 -2.267 0.463 0.049 ----- DATA CS_STAT_INFO N RMS: 2.101 ppm Count: 68 Average Difference: -1.264 +/- 1.691 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 74 Average Difference: -0.110 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 3.136 ppm Count: 46 Average Difference: 2.971 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 72 Average Difference: 0.576 +/- 0.808 ppm DATA CS_STAT_INFO CB RMS: 0.687 ppm Count: 70 Average Difference: -0.206 +/- 0.660 ppm DATA CS_STAT_INFO HN RMS: 0.324 ppm Count: 68 Average Difference: -0.008 +/- 0.326 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.529 -1.246 RESID 7 (Q): HA 4.135 4.135 3.978 0.157 RESID 7 (Q): C 174.902 174.902 178.211 -3.309 RESID 7 (Q): CA 57.318 57.318 58.592 -1.274 RESID 7 (Q): CB 28.700 28.700 27.842 0.858 RESID 7 (Q): H 8.340 8.340 8.775 -0.435 RESID 8 (Q): N 120.710 120.710 117.811 2.899 RESID 8 (Q): HA 4.047 4.047 4.046 0.001 RESID 8 (Q): C 174.564 174.564 177.886 -3.322 RESID 8 (Q): CA 58.101 58.101 58.791 -0.689 RESID 8 (Q): CB 28.494 28.494 27.793 0.702 RESID 8 (Q): H 8.434 8.434 8.678 -0.244 RESID 9 (A): N 122.740 122.740 122.839 -0.099 RESID 9 (A): HA 4.193 4.193 4.304 -0.111 RESID 9 (A): C 177.504 177.504 179.507 -2.003 RESID 9 (A): CA 54.582 54.582 54.584 -0.002 RESID 9 (A): CB 18.131 18.131 18.248 -0.117 RESID 9 (A): H 8.144 8.144 7.693 0.451 RESID 10 (V): N 120.344 120.344 119.108 1.236 RESID 10 (V): HA 3.795 3.795 3.732 0.063 RESID 10 (V): C 175.143 175.143 177.788 -2.645 RESID 10 (V): CA 65.426 65.426 65.133 0.293 RESID 10 (V): CB 32.068 32.068 31.470 0.598 RESID 10 (V): H 7.854 7.854 7.879 -0.025 RESID 11 (L): N 121.896 121.896 120.635 1.261 RESID 11 (L): HA 4.135 4.135 3.885 0.250 RESID 11 (L): C 177.143 177.143 178.311 -1.168 RESID 11 (L): CA 57.690 57.690 58.487 -0.797 RESID 11 (L): CB 41.643 41.643 41.555 0.088 RESID 11 (L): H 7.936 7.936 8.787 -0.851 RESID 12 (E): N 120.197 120.197 118.363 1.834 RESID 12 (E): HA 4.140 4.140 3.830 0.310 RESID 12 (E): C 175.602 175.602 179.083 -3.481 RESID 12 (E): CA 58.506 58.506 59.382 -0.876 RESID 12 (E): CB 29.257 29.257 28.860 0.397 RESID 12 (E): H 8.310 8.310 8.149 0.161 RESID 13 (Q): N 120.843 120.843 120.182 0.661 RESID 13 (Q): HA 3.918 3.918 4.058 -0.140 RESID 13 (Q): C 174.656 174.656 178.418 -3.762 RESID 13 (Q): CA 58.421 58.421 58.586 -0.164 RESID 13 (Q): CB 28.104 28.104 28.265 -0.161 RESID 13 (Q): H 8.073 8.073 8.376 -0.303 RESID 14 (E): N 119.589 119.589 119.765 -0.176 RESID 14 (E): HA 4.098 4.098 4.013 0.085 RESID 14 (E): C 176.412 176.412 179.090 -2.678 RESID 14 (E): CA 59.276 59.276 59.419 -0.143 RESID 14 (E): CB 29.319 29.319 29.352 -0.033 RESID 14 (E): H 8.340 8.340 7.905 0.435 RESID 15 (R): N 120.353 120.353 119.387 0.966 RESID 15 (R): HA 3.980 3.980 3.947 0.033 RESID 15 (R): C 175.896 175.896 178.709 -2.813 RESID 15 (R): CA 59.503 59.503 59.694 -0.191 RESID 15 (R): CB 29.834 29.834 30.118 -0.284 RESID 15 (R): H 7.995 7.995 8.533 -0.538 RESID 16 (R): N 120.490 120.490 119.645 0.845 RESID 16 (R): HA 4.034 4.034 4.148 -0.114 RESID 16 (R): C 176.476 176.476 178.278 -1.802 RESID 16 (R): CA 59.368 59.368 59.490 -0.122 RESID 16 (R): CB 29.832 29.832 30.010 -0.178 RESID 16 (R): H 8.169 8.169 8.210 -0.041 RESID 17 (D): N 120.965 120.965 119.082 1.883 RESID 17 (D): HA 4.439 4.439 4.285 0.154 RESID 17 (D): C 176.291 176.291 178.727 -2.436 RESID 17 (D): CA 57.252 57.252 57.369 -0.117 RESID 17 (D): CB 39.909 39.909 40.664 -0.755 RESID 17 (D): H 8.684 8.684 8.105 0.579 RESID 18 (R): N 122.128 122.128 118.931 3.197 RESID 18 (R): HA 4.131 4.131 3.913 0.218 RESID 18 (R): C 175.897 175.897 178.838 -2.941 RESID 18 (R): CA 59.153 59.153 59.544 -0.390 RESID 18 (R): CB 30.127 30.127 30.231 -0.104 RESID 18 (R): H 8.183 8.183 8.287 -0.104 RESID 19 (E): N 120.044 120.044 119.958 0.086 RESID 19 (E): HA 4.017 4.017 3.929 0.088 RESID 19 (E): C 172.902 172.902 179.111 -6.209 RESID 19 (E): CA 59.189 59.189 59.534 -0.345 RESID 19 (E): CB 29.304 29.304 29.465 -0.161 RESID 19 (E): H 8.207 8.207 8.147 0.060 RESID 20 (L): N 121.172 121.172 120.102 1.070 RESID 20 (L): HA 4.132 4.132 3.874 0.258 RESID 20 (L): C 174.935 174.935 178.993 -4.058 RESID 20 (L): CA 57.876 57.876 58.352 -0.476 RESID 20 (L): CB 41.670 41.670 41.097 0.573 RESID 20 (L): H 8.102 8.102 8.179 -0.077 RESID 21 (A): N 120.754 120.754 121.018 -0.264 RESID 21 (A): HA 4.087 4.087 3.944 0.143 RESID 21 (A): C 177.689 177.689 180.126 -2.437 RESID 21 (A): CA 54.670 54.670 55.004 -0.334 RESID 21 (A): CB 17.987 17.987 18.174 -0.187 RESID 21 (A): H 7.864 7.864 7.993 -0.129 RESID 22 (L): N 119.357 119.357 119.260 0.097 RESID 22 (L): HA 4.177 4.177 4.038 0.139 RESID 22 (L): C 175.842 175.842 178.928 -3.086 RESID 22 (L): CA 57.057 57.057 57.887 -0.830 RESID 22 (L): CB 41.963 41.963 41.960 0.003 RESID 22 (L): H 7.901 7.901 8.246 -0.345 RESID 23 (R): N 120.416 120.416 120.057 0.359 RESID 23 (R): HA 4.151 4.151 3.980 0.171 RESID 23 (R): C 176.236 176.236 179.112 -2.876 RESID 23 (R): CA 58.534 58.534 60.123 -1.589 RESID 23 (R): CB 30.157 30.157 30.208 -0.051 RESID 23 (R): H 7.890 7.890 8.390 -0.500 RESID 24 (I): N 121.088 121.088 119.316 1.772 RESID 24 (I): HA 3.877 3.877 3.761 0.116 RESID 24 (I): C 174.946 174.946 177.746 -2.800 RESID 24 (I): CA 63.614 63.614 64.818 -1.204 RESID 24 (I): CB 38.215 38.215 37.539 0.676 RESID 24 (I): H 8.254 8.254 8.586 -0.332 RESID 25 (A): N 124.216 124.216 122.982 1.234 RESID 25 (A): HA 4.222 4.222 4.002 0.220 RESID 25 (A): C 176.883 176.883 179.956 -3.073 RESID 25 (A): CA 54.073 54.073 55.166 -1.093 RESID 25 (A): CB 18.477 18.477 18.258 0.219 RESID 25 (A): H 8.053 8.053 8.097 -0.044 RESID 26 (Q): N 118.617 118.617 117.418 1.199 RESID 26 (Q): HA 4.203 4.203 4.016 0.187 RESID 26 (Q): C 174.564 174.564 178.605 -4.041 RESID 26 (Q): CA 57.219 57.219 58.388 -1.169 RESID 26 (Q): CB 28.869 28.869 28.176 0.693 RESID 26 (Q): H 8.269 8.269 8.629 -0.360 RESID 27 (S): N 116.340 116.340 116.220 0.120 RESID 27 (S): HA 4.350 4.350 4.161 0.189 RESID 27 (S): C 172.902 172.902 176.178 -3.276 RESID 27 (S): CA 59.941 59.941 62.005 -2.064 RESID 27 (S): CB 63.458 63.458 62.984 0.474 RESID 27 (S): H 8.195 8.195 8.354 -0.159 RESID 28 (E): N 122.168 122.168 121.582 0.586 RESID 28 (E): HA 4.167 4.167 4.122 0.045 RESID 28 (E): C 174.568 174.568 178.182 -3.614 RESID 28 (E): CA 57.876 57.876 58.762 -0.886 RESID 28 (E): CB 29.960 29.960 28.926 1.034 RESID 28 (E): H 8.316 8.316 8.345 -0.029 RESID 29 (A): N 122.950 122.950 122.305 0.645 RESID 29 (A): HA 4.203 4.203 4.171 0.032 RESID 29 (A): C 176.938 176.938 179.536 -2.598 RESID 29 (A): CA 53.357 53.357 54.132 -0.775 RESID 29 (A): CB 18.853 18.853 19.108 -0.255 RESID 29 (A): H 8.029 8.029 7.836 0.193 RESID 30 (E): N 119.092 119.092 116.619 2.473 RESID 30 (E): HA 4.154 4.154 4.244 -0.090 RESID 30 (E): C 174.531 174.531 177.475 -2.944 RESID 30 (E): CA 57.089 57.089 56.455 0.634 RESID 30 (E): CB 29.941 29.941 30.484 -0.543 RESID 30 (E): H 8.104 8.104 7.843 0.261 RESID 31 (L): N 122.322 122.322 119.863 2.459 RESID 31 (L): HA 4.288 4.288 4.015 0.273 RESID 31 (L): C 176.006 176.006 176.096 -0.090 RESID 31 (L): CA 55.698 55.698 56.001 -0.303 RESID 31 (L): CB 42.118 42.118 40.632 1.486 RESID 31 (L): H 8.016 8.016 8.380 -0.364 RESID 32 (I): N 121.365 121.365 118.421 2.944 RESID 32 (I): HA 4.152 4.152 4.044 0.108 RESID 32 (I): CA 61.344 61.344 63.023 -1.679 RESID 32 (I): CB 38.529 38.529 38.744 -0.215 RESID 32 (I): H 8.050 8.050 7.625 0.425 RESID 33 (S): N 120.203 120.203 116.764 3.439 RESID 33 (S): HA 4.409 4.409 4.330 0.079 RESID 33 (S): CA 58.468 58.468 58.881 -0.413 RESID 33 (S): CB 64.021 64.021 61.087 2.934 RESID 33 (S): H 8.391 8.391 8.305 0.086 RESID 34 (D): N 123.136 123.136 123.350 -0.214 RESID 34 (D): HA 4.494 4.494 4.210 0.284 RESID 34 (D): C 175.121 175.121 177.571 -2.450 RESID 34 (D): CA 55.680 55.680 57.487 -1.807 RESID 34 (D): CB 40.678 40.678 41.236 -0.558 RESID 34 (D): H 8.629 8.629 8.644 -0.015 RESID 35 (E): N 121.638 121.638 120.372 1.266 RESID 35 (E): HA 4.108 4.108 3.896 0.212 RESID 35 (E): C 174.886 174.886 178.180 -3.294 RESID 35 (E): CA 58.585 58.585 59.565 -0.980 RESID 35 (E): CB 29.533 29.533 29.509 0.024 RESID 35 (E): H 8.579 8.579 8.485 0.094 RESID 36 (A): N 123.946 123.946 122.142 1.804 RESID 36 (A): HA 4.229 4.229 3.927 0.302 RESID 36 (A): C 177.012 177.012 180.061 -3.049 RESID 36 (A): CA 53.808 53.808 55.272 -1.464 RESID 36 (A): CB 18.545 18.545 17.846 0.699 RESID 36 (A): H 8.235 8.235 7.788 0.447 RESID 37 (Q): N 118.885 118.885 117.961 0.924 RESID 37 (Q): HA 4.126 4.126 3.881 0.245 RESID 37 (Q): C 174.897 174.897 178.628 -3.731 RESID 37 (Q): CA 57.401 57.401 58.376 -0.975 RESID 37 (Q): CB 28.781 28.781 27.737 1.044 RESID 37 (Q): H 8.295 8.295 7.752 0.543 RESID 38 (A): N 124.163 124.163 122.452 1.711 RESID 38 (A): HA 4.174 4.174 3.928 0.246 RESID 38 (A): CA 54.096 54.096 55.081 -0.985 RESID 38 (A): CB 18.456 18.456 18.222 0.234 RESID 38 (A): H 8.217 8.217 8.248 -0.031 RESID 39 (D): N 119.226 119.226 120.297 -1.071 RESID 39 (D): HA 4.476 4.476 4.355 0.121 RESID 39 (D): CA 55.844 55.844 57.337 -1.493 RESID 39 (D): CB 40.979 40.979 40.222 0.757 RESID 39 (D): H 8.145 8.145 8.175 -0.030 RESID 40 (L): N 121.976 121.976 120.346 1.630 RESID 40 (L): HA 4.065 4.065 3.896 0.169 RESID 40 (L): CA 57.130 57.130 58.334 -1.204 RESID 40 (L): CB 41.962 41.962 41.231 0.731 RESID 40 (L): H 8.018 8.018 8.172 -0.154 RESID 41 (A): N 121.547 121.547 121.419 0.128 RESID 41 (A): HA 4.100 4.100 3.963 0.137 RESID 41 (A): CA 54.059 54.059 55.087 -1.028 RESID 41 (A): CB 18.196 18.196 18.300 -0.104 RESID 41 (A): H 8.076 8.076 8.113 -0.037 RESID 42 (L): N 119.599 119.599 119.714 -0.115 RESID 42 (L): HA 4.197 4.197 3.971 0.226 RESID 42 (L): CA 56.402 56.402 57.723 -1.321 RESID 42 (L): CB 42.026 42.026 41.820 0.206 RESID 42 (L): H 7.832 7.832 8.207 -0.375 RESID 43 (R): N 120.126 120.126 118.212 1.914 RESID 43 (R): HA 4.121 4.121 4.037 0.084 RESID 43 (R): CA 57.678 57.678 58.840 -1.162 RESID 43 (R): CB 30.194 30.194 30.303 -0.109 RESID 43 (R): H 8.047 8.047 8.330 -0.283 RESID 44 (R): N 120.206 120.206 118.149 2.057 RESID 44 (R): HA 4.239 4.239 4.283 -0.044 RESID 44 (R): C 173.165 173.165 177.454 -4.289 RESID 44 (R): CA 57.111 57.111 58.011 -0.900 RESID 44 (R): CB 30.592 30.592 31.335 -0.743 RESID 44 (R): H 8.206 8.206 7.919 0.287 RESID 45 (S): N 116.312 116.312 117.809 -1.497 RESID 45 (S): HA 4.369 4.369 4.606 -0.237 RESID 45 (S): C 170.903 170.903 173.932 -3.029 RESID 45 (S): CA 59.151 59.151 57.618 1.533 RESID 45 (S): CB 63.539 63.539 62.895 0.644 RESID 45 (S): H 8.171 8.171 8.592 -0.421 RESID 46 (L): N 123.524 123.524 124.589 -1.065 RESID 46 (L): HA 4.290 4.290 4.199 0.091 RESID 46 (L): CA 55.719 55.719 56.008 -0.289 RESID 46 (L): CB 42.071 42.071 42.460 -0.389 RESID 46 (L): H 8.168 8.168 7.603 0.565 RESID 47 (D): N 119.853 119.853 117.252 2.601 RESID 47 (D): HA 4.537 4.537 4.416 0.121 RESID 47 (D): C 173.143 173.143 176.616 -3.473 RESID 47 (D): CA 54.739 54.739 55.501 -0.762 RESID 47 (D): CB 40.937 40.937 39.802 1.135 RESID 47 (D): H 8.154 8.154 8.415 -0.261 RESID 48 (S): N 114.867 114.867 115.115 -0.248 RESID 48 (S): HA 4.340 4.340 4.073 0.267 RESID 48 (S): C 170.816 170.816 174.797 -3.981 RESID 48 (S): CA 58.345 58.345 60.720 -2.375 RESID 48 (S): CB 63.835 63.835 63.473 0.362 RESID 48 (S): H 7.960 7.960 7.623 0.337 RESID 49 (Y): N 123.355 123.355 121.227 2.128 RESID 49 (Y): HA 4.735 4.735 4.633 0.102 RESID 49 (Y): CA 56.141 56.141 55.482 0.659 RESID 49 (Y): CB 38.144 38.144 38.399 -0.255 RESID 49 (Y): H 8.102 8.102 7.687 0.415 RESID 50 (P): HA 4.427 4.427 4.412 0.015 RESID 50 (P): C 173.908 173.908 176.224 -2.316 RESID 50 (P): CA 63.045 63.045 62.987 0.058 RESID 50 (P): CB 31.892 31.892 31.901 -0.010 RESID 51 (V): N 120.746 120.746 124.723 -3.977 RESID 51 (V): HA 4.088 4.088 4.177 -0.089 RESID 51 (V): C 173.504 173.504 176.234 -2.730 RESID 51 (V): CA 62.302 62.302 62.664 -0.363 RESID 51 (V): CB 32.866 32.866 32.268 0.598 RESID 51 (V): H 8.270 8.270 8.319 -0.049 RESID 52 (S): N 119.837 119.837 121.808 -1.971 RESID 52 (S): HA 4.429 4.429 4.683 -0.254 RESID 52 (S): C 171.799 171.799 173.314 -1.515 RESID 52 (S): CA 58.088 58.088 57.542 0.546 RESID 52 (S): CB 63.948 63.948 64.461 -0.513 RESID 52 (S): H 8.493 8.493 8.446 0.047 RESID 53 (K): N 123.948 123.948 124.969 -1.021 RESID 53 (K): HA 4.271 4.271 4.352 -0.081 RESID 53 (K): C 173.547 173.547 176.259 -2.712 RESID 53 (K): CA 56.500 56.500 56.072 0.428 RESID 53 (K): CB 32.967 32.967 33.331 -0.365 RESID 53 (K): H 8.531 8.531 8.496 0.035 RESID 54 (N): N 119.853 119.853 124.325 -4.472 RESID 54 (N): HA 4.699 4.699 4.636 0.063 RESID 54 (N): C 172.115 172.115 175.251 -3.136 RESID 54 (N): CA 53.212 53.212 53.337 -0.125 RESID 54 (N): CB 38.801 38.801 38.121 0.680 RESID 54 (N): H 8.532 8.532 8.727 -0.195 RESID 55 (D): N 121.271 121.271 124.013 -2.742 RESID 55 (D): HA 4.574 4.574 4.455 0.119 RESID 55 (D): C 174.105 174.105 176.976 -2.871 RESID 55 (D): CA 54.159 54.159 55.115 -0.956 RESID 55 (D): CB 41.040 41.040 41.367 -0.327 RESID 55 (D): H 8.297 8.297 8.167 0.130 RESID 56 (G): N 109.368 109.368 107.519 1.849 RESID 56 (G): C 171.941 171.941 173.812 -1.871 RESID 56 (G): CA 45.511 45.511 45.165 0.346 RESID 56 (G): H 8.497 8.497 8.364 0.133 RESID 57 (T): N 113.628 113.628 113.210 0.418 RESID 57 (T): HA 4.275 4.275 4.448 -0.173 RESID 57 (T): C 171.744 171.744 173.915 -2.171 RESID 57 (T): CA 62.240 62.240 61.604 0.636 RESID 57 (T): CB 69.941 69.941 70.160 -0.219 RESID 57 (T): H 8.156 8.156 7.731 0.425 RESID 58 (R): N 124.521 124.521 127.356 -2.835 RESID 58 (R): HA 4.620 4.620 4.728 -0.108 RESID 58 (R): C 171.187 171.187 175.356 -4.169 RESID 58 (R): CA 53.969 53.969 54.900 -0.931 RESID 58 (R): CB 30.146 30.146 30.117 0.028 RESID 58 (R): H 8.322 8.322 8.553 -0.231 RESID 59 (P): HA 4.382 4.382 4.474 -0.092 RESID 59 (P): CA 62.903 62.903 62.415 0.488 RESID 59 (P): CB 32.193 32.193 32.798 -0.605 RESID 60 (K): N 122.142 122.142 119.915 2.227 RESID 60 (K): HA 4.203 4.203 4.517 -0.314 RESID 60 (K): CA 56.328 56.328 55.772 0.556 RESID 60 (K): CB 32.805 32.805 33.252 -0.447 RESID 60 (K): H 8.513 8.513 8.370 0.143 RESID 61 (M): N 122.695 122.695 125.267 -2.572 RESID 61 (M): HA 4.598 4.598 4.559 0.039 RESID 61 (M): C 173.077 173.077 175.937 -2.860 RESID 61 (M): CA 55.296 55.296 53.800 1.496 RESID 61 (M): CB 34.491 34.491 33.384 1.107 RESID 61 (M): H 8.446 8.446 8.500 -0.054 RESID 62 (T): N 115.170 115.170 115.918 -0.748 RESID 62 (T): HA 4.620 4.620 4.550 0.070 RESID 62 (T): C 170.881 170.881 174.566 -3.685 RESID 62 (T): CA 59.858 59.858 59.437 0.421 RESID 62 (T): CB 68.752 68.752 69.171 -0.419 RESID 62 (T): H 8.437 8.437 8.122 0.315 RESID 63 (P): HA 4.274 4.274 4.043 0.231 RESID 63 (P): CA 65.374 65.374 65.592 -0.218 RESID 63 (P): CB 31.763 31.763 31.838 -0.075 RESID 64 (E): N 118.596 118.596 116.687 1.909 RESID 64 (E): HA 4.063 4.063 4.032 0.031 RESID 64 (E): CA 59.613 59.613 59.802 -0.189 RESID 64 (E): CB 29.017 29.017 29.310 -0.293 RESID 64 (E): H 8.813 8.813 8.826 -0.013 RESID 65 (Q): N 121.250 121.250 118.567 2.683 RESID 65 (Q): HA 4.046 4.046 4.000 0.046 RESID 65 (Q): CA 58.116 58.116 59.142 -1.026 RESID 65 (Q): CB 28.711 28.711 28.742 -0.031 RESID 65 (Q): H 7.964 7.964 8.236 -0.272 RESID 66 (M): N 120.082 120.082 117.392 2.690 RESID 66 (M): HA 4.156 4.156 4.007 0.149 RESID 66 (M): CA 58.241 58.241 58.756 -0.515 RESID 66 (M): CB 32.558 32.558 31.856 0.702 RESID 66 (M): H 8.429 8.429 7.740 0.689 RESID 67 (A): N 122.222 122.222 123.160 -0.938 RESID 67 (A): HA 4.157 4.157 3.972 0.185 RESID 67 (A): CA 54.271 54.271 55.055 -0.784 RESID 67 (A): CB 18.279 18.279 17.988 0.290 RESID 67 (A): H 8.106 8.106 8.236 -0.130 RESID 68 (K): N 120.031 120.031 119.305 0.726 RESID 68 (K): HA 4.127 4.127 3.887 0.240 RESID 68 (K): CA 58.373 58.373 59.833 -1.460 RESID 68 (K): CB 32.604 32.604 32.384 0.220 RESID 68 (K): H 7.815 7.815 7.944 -0.129 RESID 69 (E): N 119.896 119.896 118.529 1.367 RESID 69 (E): HA 4.123 4.123 4.078 0.045 RESID 69 (E): CA 58.549 58.549 59.363 -0.814 RESID 69 (E): CB 29.410 29.410 29.410 0.000 RESID 69 (E): H 8.149 8.149 8.209 -0.060 RESID 70 (M): N 119.261 119.261 119.046 0.215 RESID 70 (M): HA 4.434 4.434 4.066 0.368 RESID 70 (M): C 174.607 174.607 178.733 -4.126 RESID 70 (M): CA 56.884 56.884 59.474 -2.590 RESID 70 (M): CB 32.159 32.159 32.468 -0.309 RESID 70 (M): H 8.215 8.215 8.582 -0.367 RESID 71 (S): N 115.618 115.618 114.647 0.971 RESID 71 (S): HA 4.265 4.265 4.140 0.125 RESID 71 (S): CA 60.463 60.463 61.871 -1.408 RESID 71 (S): CB 63.135 63.135 62.776 0.359 RESID 71 (S): H 8.161 8.161 8.637 -0.476 RESID 72 (E): N 122.328 122.328 120.844 1.484 RESID 72 (E): HA 4.113 4.113 4.190 -0.077 RESID 72 (E): CA 58.116 58.116 58.514 -0.398 RESID 72 (E): CB 29.427 29.427 29.821 -0.394 RESID 72 (E): H 8.247 8.247 8.084 0.163 RESID 73 (F): N 120.564 120.564 120.398 0.166 RESID 73 (F): HA 4.400 4.400 4.234 0.166 RESID 73 (F): CA 59.497 59.497 60.703 -1.206 RESID 73 (F): CB 39.182 39.182 39.976 -0.794 RESID 73 (F): H 8.126 8.126 8.049 0.077 RESID 74 (L): N 120.761 120.761 117.911 2.850 RESID 74 (L): HA 4.152 4.152 4.129 0.023 RESID 74 (L): CA 55.890 55.890 56.546 -0.656 RESID 74 (L): CB 42.106 42.106 41.334 0.772 RESID 74 (L): H 8.127 8.127 8.247 -0.120 RESID 75 (S): N 115.178 115.178 113.457 1.721 RESID 75 (S): HA 4.357 4.357 4.359 -0.002 RESID 75 (S): CA 58.921 58.921 59.064 -0.143 RESID 75 (S): CB 63.534 63.534 63.826 -0.292 RESID 75 (S): H 8.003 8.003 7.629 0.374 RESID 76 (R): N 122.367 122.367 122.516 -0.149 RESID 76 (R): HA 4.314 4.314 4.171 0.143 RESID 76 (R): CA 56.406 56.406 56.819 -0.413 RESID 76 (R): CB 30.832 30.832 30.310 0.522 RESID 76 (R): H 7.985 7.985 8.500 -0.515 RESID 77 (G): N 109.723 109.723 106.614 3.109 RESID 77 (G): CA 44.400 44.400 44.319 0.081 RESID 77 (G): H 8.151 8.151 7.579 0.572 RESID 78 (P): HA 4.365 4.365 4.440 -0.075 RESID 78 (P): C 173.976 173.976 175.995 -2.019 RESID 78 (P): CA 63.226 63.226 62.510 0.716 RESID 78 (P): CB 32.028 32.028 30.499 1.529 N HA C CA CB H RESID 8 (Q): 2.899 0.001 -3.322 -0.689 0.702 -0.244 RESID 9 (A): -0.099 -0.111 -2.003 -0.002 -0.117 0.451 RESID 10 (V): 1.236 0.063 -2.645 0.293 0.598 -0.025 RESID 11 (L): 1.261 0.250 -1.168 -0.797 0.088 -0.851 RESID 12 (E): 1.834 0.310 -3.481 -0.876 0.397 0.161 RESID 13 (Q): 0.661 -0.140 -3.762 -0.164 -0.161 -0.303 RESID 14 (E): -0.176 0.085 -2.678 -0.143 -0.033 0.435 RESID 15 (R): 0.966 0.033 -2.813 -0.191 -0.284 -0.538 RESID 16 (R): 0.845 -0.114 -1.802 -0.122 -0.178 -0.041 RESID 17 (D): 1.883 0.154 -2.436 -0.117 -0.755 0.579 RESID 18 (R): 3.197 0.218 -2.941 -0.390 -0.104 -0.104 RESID 19 (E): 0.086 0.088 -6.209 -0.345 -0.161 0.060 RESID 20 (L): 1.070 0.258 -4.058 -0.476 0.573 -0.077 RESID 21 (A): -0.264 0.143 -2.437 -0.334 -0.187 -0.129 RESID 22 (L): 0.097 0.139 -3.086 -0.830 0.003 -0.345 RESID 23 (R): 0.359 0.171 -2.876 -1.589 -0.051 -0.500 RESID 24 (I): 1.772 0.116 -2.800 -1.204 0.676 -0.332 RESID 25 (A): 1.234 0.220 -3.073 -1.093 0.219 -0.044 RESID 26 (Q): 1.199 0.187 -4.041 -1.169 0.693 -0.360 RESID 27 (S): 0.120 0.189 -3.276 -2.064 0.474 -0.159 RESID 28 (E): 0.586 0.045 -3.614 -0.886 1.034 -0.029 RESID 29 (A): 0.645 0.032 -2.598 -0.775 -0.255 0.193 RESID 30 (E): 2.473 -0.090 -2.944 0.634 -0.543 0.261 RESID 31 (L): 2.459 0.273 -0.090 -0.303 1.486 -0.364 RESID 32 (I): 2.944 0.108 ----- -1.679 -0.215 0.425 RESID 33 (S): 3.439 0.079 ----- -0.413 2.934 0.086 RESID 34 (D): -0.214 0.284 -2.450 -1.807 -0.558 -0.015 RESID 35 (E): 1.266 0.212 -3.294 -0.980 0.024 0.094 RESID 36 (A): 1.804 0.302 -3.049 -1.464 0.699 0.447 RESID 37 (Q): 0.924 0.245 -3.731 -0.975 1.044 0.543 RESID 38 (A): 1.711 0.246 ----- -0.985 0.234 -0.031 RESID 39 (D): -1.071 0.121 ----- -1.493 0.757 -0.030 RESID 40 (L): 1.630 0.169 ----- -1.204 0.731 -0.154 RESID 41 (A): 0.128 0.137 ----- -1.028 -0.104 -0.037 RESID 42 (L): -0.115 0.226 ----- -1.321 0.206 -0.375 RESID 43 (R): 1.914 0.084 ----- -1.162 -0.109 -0.283 RESID 44 (R): 2.057 -0.044 -4.289 -0.900 -0.743 0.287 RESID 45 (S): -1.497 -0.237 -3.029 1.533 0.644 -0.421 RESID 46 (L): -1.065 0.091 ----- -0.289 -0.389 0.565 RESID 47 (D): 2.601 0.121 -3.473 -0.762 1.135 -0.261 RESID 48 (S): -0.248 0.267 -3.981 -2.375 0.362 0.337 RESID 49 (Y): 2.128 0.102 ----- 0.659 -0.255 0.415 RESID 50 (P): ----- 0.015 -2.316 0.058 -0.010 ----- RESID 51 (V): -3.977 -0.089 -2.730 -0.363 0.598 -0.049 RESID 52 (S): -1.971 -0.254 -1.515 0.546 -0.513 0.047 RESID 53 (K): -1.021 -0.081 -2.712 0.428 -0.365 0.035 RESID 54 (N): -4.472 0.063 -3.136 -0.125 0.680 -0.195 RESID 55 (D): -2.742 0.119 -2.871 -0.956 -0.327 0.130 RESID 56 (G): 1.849 ----- -1.871 0.346 ----- 0.133 RESID 57 (T): 0.418 -0.173 -2.171 0.636 -0.219 0.425 RESID 58 (R): -2.835 -0.108 -4.169 -0.931 0.028 -0.231 RESID 59 (P): ----- -0.092 ----- 0.488 -0.605 ----- RESID 60 (K): 2.227 -0.314 ----- 0.556 -0.447 0.143 RESID 61 (M): -2.572 0.039 -2.860 1.496 1.107 -0.054 RESID 62 (T): -0.748 0.070 -3.685 0.421 -0.419 0.315 RESID 63 (P): ----- 0.231 ----- -0.218 -0.075 ----- RESID 64 (E): 1.909 0.031 ----- -0.189 -0.293 -0.013 RESID 65 (Q): 2.683 0.046 ----- -1.026 -0.031 -0.272 RESID 66 (M): 2.690 0.149 ----- -0.515 0.702 0.689 RESID 67 (A): -0.938 0.185 ----- -0.784 0.290 -0.130 RESID 68 (K): 0.726 0.240 ----- -1.460 0.220 -0.129 RESID 69 (E): 1.367 0.045 ----- -0.814 0.000 -0.060 RESID 70 (M): 0.215 0.368 -4.126 -2.590 -0.309 -0.367 RESID 71 (S): 0.971 0.125 ----- -1.408 0.359 -0.476 RESID 72 (E): 1.484 -0.077 ----- -0.398 -0.394 0.163 RESID 73 (F): 0.166 0.166 ----- -1.206 -0.794 0.077 RESID 74 (L): 2.850 0.023 ----- -0.656 0.772 -0.120 RESID 75 (S): 1.721 -0.002 ----- -0.143 -0.292 0.374 RESID 76 (R): -0.149 0.143 ----- -0.413 0.522 -0.515 RESID 77 (G): 3.109 ----- ----- 0.081 ----- 0.572 RESID 78 (P): ----- -0.075 -2.019 0.716 1.529 ----- DATA CS_STAT_INFO N RMS: 1.822 ppm Count: 68 Average Difference: -0.682 +/- 1.702 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 74 Average Difference: -0.084 +/- 0.152 ppm DATA CS_STAT_INFO C RMS: 3.127 ppm Count: 46 Average Difference: 2.977 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 0.978 ppm Count: 72 Average Difference: 0.555 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 0.660 ppm Count: 70 Average Difference: -0.187 +/- 0.637 ppm DATA CS_STAT_INFO HN RMS: 0.322 ppm Count: 68 Average Difference: 0.010 +/- 0.324 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.816 -1.533 RESID 7 (Q): HA 4.135 4.135 3.953 0.182 RESID 7 (Q): C 174.902 174.902 178.008 -3.106 RESID 7 (Q): CA 57.318 57.318 59.062 -1.744 RESID 7 (Q): CB 28.700 28.700 28.079 0.621 RESID 7 (Q): H 8.340 8.340 8.814 -0.474 RESID 8 (Q): N 120.710 120.710 116.366 4.344 RESID 8 (Q): HA 4.047 4.047 4.028 0.019 RESID 8 (Q): C 174.564 174.564 178.243 -3.679 RESID 8 (Q): CA 58.101 58.101 58.898 -0.797 RESID 8 (Q): CB 28.494 28.494 27.542 0.952 RESID 8 (Q): H 8.434 8.434 8.779 -0.345 RESID 9 (A): N 122.740 122.740 122.920 -0.180 RESID 9 (A): HA 4.193 4.193 4.159 0.034 RESID 9 (A): C 177.504 177.504 179.559 -2.055 RESID 9 (A): CA 54.582 54.582 54.898 -0.316 RESID 9 (A): CB 18.131 18.131 18.136 -0.005 RESID 9 (A): H 8.144 8.144 7.831 0.313 RESID 10 (V): N 120.344 120.344 119.223 1.121 RESID 10 (V): HA 3.795 3.795 3.731 0.064 RESID 10 (V): C 175.143 175.143 178.019 -2.876 RESID 10 (V): CA 65.426 65.426 65.566 -0.140 RESID 10 (V): CB 32.068 32.068 31.479 0.589 RESID 10 (V): H 7.854 7.854 7.920 -0.066 RESID 11 (L): N 121.896 121.896 121.163 0.733 RESID 11 (L): HA 4.135 4.135 4.067 0.068 RESID 11 (L): C 177.143 177.143 179.215 -2.072 RESID 11 (L): CA 57.690 57.690 58.048 -0.358 RESID 11 (L): CB 41.643 41.643 41.682 -0.039 RESID 11 (L): H 7.936 7.936 8.896 -0.960 RESID 12 (E): N 120.197 120.197 118.305 1.892 RESID 12 (E): HA 4.140 4.140 3.981 0.159 RESID 12 (E): C 175.602 175.602 179.466 -3.864 RESID 12 (E): CA 58.506 58.506 59.549 -1.043 RESID 12 (E): CB 29.257 29.257 29.132 0.125 RESID 12 (E): H 8.310 8.310 7.925 0.385 RESID 13 (Q): N 120.843 120.843 119.542 1.301 RESID 13 (Q): HA 3.918 3.918 4.121 -0.203 RESID 13 (Q): C 174.656 174.656 178.418 -3.762 RESID 13 (Q): CA 58.421 58.421 58.417 0.004 RESID 13 (Q): CB 28.104 28.104 28.404 -0.300 RESID 13 (Q): H 8.073 8.073 8.445 -0.372 RESID 14 (E): N 119.589 119.589 120.712 -1.123 RESID 14 (E): HA 4.098 4.098 3.969 0.129 RESID 14 (E): C 176.412 176.412 178.889 -2.477 RESID 14 (E): CA 59.276 59.276 59.828 -0.552 RESID 14 (E): CB 29.319 29.319 29.561 -0.242 RESID 14 (E): H 8.340 8.340 8.107 0.233 RESID 15 (R): N 120.353 120.353 118.462 1.891 RESID 15 (R): HA 3.980 3.980 3.972 0.008 RESID 15 (R): C 175.896 175.896 178.377 -2.481 RESID 15 (R): CA 59.503 59.503 59.252 0.251 RESID 15 (R): CB 29.834 29.834 29.832 0.002 RESID 15 (R): H 7.995 7.995 8.345 -0.350 RESID 16 (R): N 120.490 120.490 120.022 0.468 RESID 16 (R): HA 4.034 4.034 3.991 0.043 RESID 16 (R): C 176.476 176.476 178.064 -1.588 RESID 16 (R): CA 59.368 59.368 59.575 -0.207 RESID 16 (R): CB 29.832 29.832 29.968 -0.136 RESID 16 (R): H 8.169 8.169 8.108 0.061 RESID 17 (D): N 120.965 120.965 119.508 1.457 RESID 17 (D): HA 4.439 4.439 4.323 0.116 RESID 17 (D): C 176.291 176.291 178.735 -2.444 RESID 17 (D): CA 57.252 57.252 57.318 -0.066 RESID 17 (D): CB 39.909 39.909 40.533 -0.624 RESID 17 (D): H 8.684 8.684 8.371 0.313 RESID 18 (R): N 122.128 122.128 119.053 3.075 RESID 18 (R): HA 4.131 4.131 4.007 0.124 RESID 18 (R): C 175.897 175.897 178.906 -3.009 RESID 18 (R): CA 59.153 59.153 58.911 0.242 RESID 18 (R): CB 30.127 30.127 29.859 0.268 RESID 18 (R): H 8.183 8.183 8.095 0.088 RESID 19 (E): N 120.044 120.044 119.826 0.218 RESID 19 (E): HA 4.017 4.017 4.000 0.017 RESID 19 (E): C 172.902 172.902 179.144 -6.242 RESID 19 (E): CA 59.189 59.189 59.497 -0.308 RESID 19 (E): CB 29.304 29.304 29.300 0.004 RESID 19 (E): H 8.207 8.207 8.043 0.164 RESID 20 (L): N 121.172 121.172 120.375 0.797 RESID 20 (L): HA 4.132 4.132 3.966 0.166 RESID 20 (L): C 174.935 174.935 178.988 -4.053 RESID 20 (L): CA 57.876 57.876 58.133 -0.257 RESID 20 (L): CB 41.670 41.670 41.172 0.498 RESID 20 (L): H 8.102 8.102 8.262 -0.160 RESID 21 (A): N 120.754 120.754 121.406 -0.652 RESID 21 (A): HA 4.087 4.087 3.911 0.176 RESID 21 (A): C 177.689 177.689 180.012 -2.323 RESID 21 (A): CA 54.670 54.670 55.009 -0.339 RESID 21 (A): CB 17.987 17.987 18.085 -0.098 RESID 21 (A): H 7.864 7.864 7.958 -0.094 RESID 22 (L): N 119.357 119.357 119.516 -0.159 RESID 22 (L): HA 4.177 4.177 3.971 0.206 RESID 22 (L): C 175.842 175.842 178.761 -2.919 RESID 22 (L): CA 57.057 57.057 58.154 -1.097 RESID 22 (L): CB 41.963 41.963 41.886 0.076 RESID 22 (L): H 7.901 7.901 8.353 -0.452 RESID 23 (R): N 120.416 120.416 119.234 1.182 RESID 23 (R): HA 4.151 4.151 3.863 0.288 RESID 23 (R): C 176.236 176.236 179.061 -2.825 RESID 23 (R): CA 58.534 58.534 60.056 -1.522 RESID 23 (R): CB 30.157 30.157 30.171 -0.014 RESID 23 (R): H 7.890 7.890 7.919 -0.029 RESID 24 (I): N 121.088 121.088 119.210 1.878 RESID 24 (I): HA 3.877 3.877 3.599 0.278 RESID 24 (I): C 174.946 174.946 177.705 -2.759 RESID 24 (I): CA 63.614 63.614 64.909 -1.296 RESID 24 (I): CB 38.215 38.215 37.390 0.825 RESID 24 (I): H 8.254 8.254 8.149 0.105 RESID 25 (A): N 124.216 124.216 122.090 2.126 RESID 25 (A): HA 4.222 4.222 3.868 0.354 RESID 25 (A): C 176.883 176.883 180.057 -3.174 RESID 25 (A): CA 54.073 54.073 55.203 -1.131 RESID 25 (A): CB 18.477 18.477 18.162 0.315 RESID 25 (A): H 8.053 8.053 8.112 -0.059 RESID 26 (Q): N 118.617 118.617 115.663 2.954 RESID 26 (Q): HA 4.203 4.203 4.110 0.093 RESID 26 (Q): C 174.564 174.564 178.565 -4.001 RESID 26 (Q): CA 57.219 57.219 57.891 -0.671 RESID 26 (Q): CB 28.869 28.869 28.067 0.802 RESID 26 (Q): H 8.269 8.269 8.494 -0.225 RESID 27 (S): N 116.340 116.340 116.406 -0.066 RESID 27 (S): HA 4.350 4.350 4.242 0.108 RESID 27 (S): C 172.902 172.902 176.445 -3.543 RESID 27 (S): CA 59.941 59.941 61.358 -1.417 RESID 27 (S): CB 63.458 63.458 62.983 0.475 RESID 27 (S): H 8.195 8.195 8.266 -0.071 RESID 28 (E): N 122.168 122.168 121.314 0.854 RESID 28 (E): HA 4.167 4.167 4.095 0.072 RESID 28 (E): C 174.568 174.568 178.211 -3.643 RESID 28 (E): CA 57.876 57.876 58.794 -0.918 RESID 28 (E): CB 29.960 29.960 29.581 0.379 RESID 28 (E): H 8.316 8.316 8.547 -0.231 RESID 29 (A): N 122.950 122.950 122.106 0.844 RESID 29 (A): HA 4.203 4.203 4.208 -0.005 RESID 29 (A): C 176.938 176.938 179.005 -2.067 RESID 29 (A): CA 53.357 53.357 54.319 -0.963 RESID 29 (A): CB 18.853 18.853 19.179 -0.326 RESID 29 (A): H 8.029 8.029 8.049 -0.019 RESID 30 (E): N 119.092 119.092 116.319 2.773 RESID 30 (E): HA 4.154 4.154 4.315 -0.161 RESID 30 (E): C 174.531 174.531 177.121 -2.590 RESID 30 (E): CA 57.089 57.089 56.211 0.878 RESID 30 (E): CB 29.941 29.941 30.620 -0.679 RESID 30 (E): H 8.104 8.104 7.755 0.349 RESID 31 (L): N 122.322 122.322 119.976 2.346 RESID 31 (L): HA 4.288 4.288 4.033 0.255 RESID 31 (L): C 176.006 176.006 176.622 -0.616 RESID 31 (L): CA 55.698 55.698 55.902 -0.204 RESID 31 (L): CB 42.118 42.118 39.565 2.553 RESID 31 (L): H 8.016 8.016 8.455 -0.439 RESID 32 (I): N 121.365 121.365 120.875 0.490 RESID 32 (I): HA 4.152 4.152 4.159 -0.007 RESID 32 (I): CA 61.344 61.344 61.938 -0.594 RESID 32 (I): CB 38.529 38.529 38.815 -0.285 RESID 32 (I): H 8.050 8.050 8.142 -0.092 RESID 33 (S): N 120.203 120.203 111.797 8.406 RESID 33 (S): HA 4.409 4.409 4.733 -0.324 RESID 33 (S): CA 58.468 58.468 57.616 0.852 RESID 33 (S): CB 64.021 64.021 64.090 -0.069 RESID 33 (S): H 8.391 8.391 7.990 0.401 RESID 34 (D): N 123.136 123.136 122.678 0.458 RESID 34 (D): HA 4.494 4.494 4.212 0.282 RESID 34 (D): C 175.121 175.121 177.201 -2.080 RESID 34 (D): CA 55.680 55.680 57.979 -2.299 RESID 34 (D): CB 40.678 40.678 40.252 0.426 RESID 34 (D): H 8.629 8.629 8.823 -0.194 RESID 35 (E): N 121.638 121.638 119.609 2.029 RESID 35 (E): HA 4.108 4.108 3.942 0.166 RESID 35 (E): C 174.886 174.886 178.027 -3.141 RESID 35 (E): CA 58.585 58.585 59.066 -0.481 RESID 35 (E): CB 29.533 29.533 28.856 0.677 RESID 35 (E): H 8.579 8.579 8.216 0.363 RESID 36 (A): N 123.946 123.946 122.700 1.246 RESID 36 (A): HA 4.229 4.229 3.926 0.303 RESID 36 (A): C 177.012 177.012 180.156 -3.144 RESID 36 (A): CA 53.808 53.808 55.269 -1.461 RESID 36 (A): CB 18.545 18.545 17.925 0.620 RESID 36 (A): H 8.235 8.235 8.355 -0.120 RESID 37 (Q): N 118.885 118.885 118.226 0.659 RESID 37 (Q): HA 4.126 4.126 3.980 0.146 RESID 37 (Q): C 174.897 174.897 178.482 -3.585 RESID 37 (Q): CA 57.401 57.401 58.130 -0.729 RESID 37 (Q): CB 28.781 28.781 27.941 0.840 RESID 37 (Q): H 8.295 8.295 7.902 0.393 RESID 38 (A): N 124.163 124.163 123.034 1.129 RESID 38 (A): HA 4.174 4.174 3.872 0.302 RESID 38 (A): CA 54.096 54.096 55.295 -1.199 RESID 38 (A): CB 18.456 18.456 18.028 0.428 RESID 38 (A): H 8.217 8.217 8.366 -0.149 RESID 39 (D): N 119.226 119.226 119.180 0.046 RESID 39 (D): HA 4.476 4.476 4.374 0.102 RESID 39 (D): CA 55.844 55.844 56.920 -1.077 RESID 39 (D): CB 40.979 40.979 40.607 0.372 RESID 39 (D): H 8.145 8.145 8.278 -0.133 RESID 40 (L): N 121.976 121.976 120.536 1.440 RESID 40 (L): HA 4.065 4.065 3.860 0.205 RESID 40 (L): CA 57.130 57.130 58.120 -0.990 RESID 40 (L): CB 41.962 41.962 41.719 0.243 RESID 40 (L): H 8.018 8.018 8.173 -0.155 RESID 41 (A): N 121.547 121.547 121.306 0.241 RESID 41 (A): HA 4.100 4.100 4.031 0.069 RESID 41 (A): CA 54.059 54.059 55.042 -0.984 RESID 41 (A): CB 18.196 18.196 18.315 -0.119 RESID 41 (A): H 8.076 8.076 8.227 -0.151 RESID 42 (L): N 119.599 119.599 118.068 1.531 RESID 42 (L): HA 4.197 4.197 4.027 0.170 RESID 42 (L): CA 56.402 56.402 57.535 -1.133 RESID 42 (L): CB 42.026 42.026 41.861 0.165 RESID 42 (L): H 7.832 7.832 7.983 -0.151 RESID 43 (R): N 120.126 120.126 117.613 2.513 RESID 43 (R): HA 4.121 4.121 4.031 0.090 RESID 43 (R): CA 57.678 57.678 58.517 -0.839 RESID 43 (R): CB 30.194 30.194 30.721 -0.527 RESID 43 (R): H 8.047 8.047 8.168 -0.121 RESID 44 (R): N 120.206 120.206 117.943 2.263 RESID 44 (R): HA 4.239 4.239 4.131 0.108 RESID 44 (R): C 173.165 173.165 176.928 -3.763 RESID 44 (R): CA 57.111 57.111 58.034 -0.923 RESID 44 (R): CB 30.592 30.592 30.392 0.200 RESID 44 (R): H 8.206 8.206 8.266 -0.060 RESID 45 (S): N 116.312 116.312 115.550 0.762 RESID 45 (S): HA 4.369 4.369 4.471 -0.102 RESID 45 (S): C 170.903 170.903 175.397 -4.494 RESID 45 (S): CA 59.151 59.151 56.999 2.152 RESID 45 (S): CB 63.539 63.539 62.772 0.767 RESID 45 (S): H 8.171 8.171 7.590 0.581 RESID 46 (L): N 123.524 123.524 127.886 -4.362 RESID 46 (L): HA 4.290 4.290 4.262 0.028 RESID 46 (L): CA 55.719 55.719 55.720 -0.001 RESID 46 (L): CB 42.071 42.071 41.035 1.036 RESID 46 (L): H 8.168 8.168 8.346 -0.178 RESID 47 (D): N 119.853 119.853 117.487 2.366 RESID 47 (D): HA 4.537 4.537 4.494 0.043 RESID 47 (D): C 173.143 173.143 177.000 -3.857 RESID 47 (D): CA 54.739 54.739 54.643 0.096 RESID 47 (D): CB 40.937 40.937 40.770 0.167 RESID 47 (D): H 8.154 8.154 8.037 0.117 RESID 48 (S): N 114.867 114.867 116.464 -1.597 RESID 48 (S): HA 4.340 4.340 4.189 0.151 RESID 48 (S): C 170.816 170.816 175.581 -4.765 RESID 48 (S): CA 58.345 58.345 60.968 -2.623 RESID 48 (S): CB 63.835 63.835 63.287 0.548 RESID 48 (S): H 7.960 7.960 7.586 0.374 RESID 49 (Y): N 123.355 123.355 122.646 0.709 RESID 49 (Y): HA 4.735 4.735 4.588 0.147 RESID 49 (Y): CA 56.141 56.141 55.588 0.553 RESID 49 (Y): CB 38.144 38.144 38.229 -0.085 RESID 49 (Y): H 8.102 8.102 8.260 -0.158 RESID 50 (P): HA 4.427 4.427 4.342 0.085 RESID 50 (P): C 173.908 173.908 176.159 -2.251 RESID 50 (P): CA 63.045 63.045 63.023 0.022 RESID 50 (P): CB 31.892 31.892 32.007 -0.115 RESID 51 (V): N 120.746 120.746 123.789 -3.043 RESID 51 (V): HA 4.088 4.088 4.151 -0.063 RESID 51 (V): C 173.504 173.504 176.033 -2.529 RESID 51 (V): CA 62.302 62.302 62.571 -0.269 RESID 51 (V): CB 32.866 32.866 32.884 -0.018 RESID 51 (V): H 8.270 8.270 8.213 0.057 RESID 52 (S): N 119.837 119.837 124.169 -4.332 RESID 52 (S): HA 4.429 4.429 4.644 -0.215 RESID 52 (S): C 171.799 171.799 173.229 -1.430 RESID 52 (S): CA 58.088 58.088 58.418 -0.330 RESID 52 (S): CB 63.948 63.948 64.991 -1.043 RESID 52 (S): H 8.493 8.493 8.482 0.011 RESID 53 (K): N 123.948 123.948 120.408 3.540 RESID 53 (K): HA 4.271 4.271 4.369 -0.098 RESID 53 (K): C 173.547 173.547 175.209 -1.662 RESID 53 (K): CA 56.500 56.500 55.536 0.964 RESID 53 (K): CB 32.967 32.967 34.411 -1.444 RESID 53 (K): H 8.531 8.531 8.194 0.337 RESID 54 (N): N 119.853 119.853 118.341 1.512 RESID 54 (N): HA 4.699 4.699 4.513 0.186 RESID 54 (N): C 172.115 172.115 174.347 -2.232 RESID 54 (N): CA 53.212 53.212 54.465 -1.253 RESID 54 (N): CB 38.801 38.801 37.568 1.233 RESID 54 (N): H 8.532 8.532 8.812 -0.280 RESID 55 (D): N 121.271 121.271 119.220 2.051 RESID 55 (D): HA 4.574 4.574 4.790 -0.216 RESID 55 (D): C 174.105 174.105 176.868 -2.763 RESID 55 (D): CA 54.159 54.159 54.018 0.141 RESID 55 (D): CB 41.040 41.040 41.127 -0.087 RESID 55 (D): H 8.297 8.297 8.090 0.207 RESID 56 (G): N 109.368 109.368 108.907 0.461 RESID 56 (G): C 171.941 171.941 174.707 -2.766 RESID 56 (G): CA 45.511 45.511 45.705 -0.194 RESID 56 (G): H 8.497 8.497 8.391 0.106 RESID 57 (T): N 113.628 113.628 112.881 0.747 RESID 57 (T): HA 4.275 4.275 4.311 -0.036 RESID 57 (T): C 171.744 171.744 174.014 -2.270 RESID 57 (T): CA 62.240 62.240 61.317 0.923 RESID 57 (T): CB 69.941 69.941 69.548 0.393 RESID 57 (T): H 8.156 8.156 7.552 0.604 RESID 58 (R): N 124.521 124.521 125.303 -0.782 RESID 58 (R): HA 4.620 4.620 4.603 0.017 RESID 58 (R): C 171.187 171.187 175.862 -4.675 RESID 58 (R): CA 53.969 53.969 54.782 -0.813 RESID 58 (R): CB 30.146 30.146 30.161 -0.015 RESID 58 (R): H 8.322 8.322 8.281 0.041 RESID 59 (P): HA 4.382 4.382 4.459 -0.077 RESID 59 (P): CA 62.903 62.903 62.611 0.292 RESID 59 (P): CB 32.193 32.193 32.745 -0.552 RESID 60 (K): N 122.142 122.142 120.198 1.944 RESID 60 (K): HA 4.203 4.203 4.465 -0.262 RESID 60 (K): CA 56.328 56.328 55.788 0.540 RESID 60 (K): CB 32.805 32.805 34.026 -1.220 RESID 60 (K): H 8.513 8.513 8.235 0.278 RESID 61 (M): N 122.695 122.695 124.529 -1.834 RESID 61 (M): HA 4.598 4.598 4.552 0.046 RESID 61 (M): C 173.077 173.077 176.324 -3.247 RESID 61 (M): CA 55.296 55.296 54.520 0.776 RESID 61 (M): CB 34.491 34.491 33.229 1.262 RESID 61 (M): H 8.446 8.446 8.400 0.046 RESID 62 (T): N 115.170 115.170 115.927 -0.757 RESID 62 (T): HA 4.620 4.620 4.563 0.057 RESID 62 (T): C 170.881 170.881 174.423 -3.542 RESID 62 (T): CA 59.858 59.858 59.251 0.607 RESID 62 (T): CB 68.752 68.752 68.702 0.050 RESID 62 (T): H 8.437 8.437 8.232 0.205 RESID 63 (P): HA 4.274 4.274 4.184 0.090 RESID 63 (P): CA 65.374 65.374 65.545 -0.171 RESID 63 (P): CB 31.763 31.763 31.961 -0.198 RESID 64 (E): N 118.596 118.596 118.054 0.542 RESID 64 (E): HA 4.063 4.063 4.054 0.009 RESID 64 (E): CA 59.613 59.613 59.863 -0.250 RESID 64 (E): CB 29.017 29.017 29.165 -0.148 RESID 64 (E): H 8.813 8.813 8.815 -0.002 RESID 65 (Q): N 121.250 121.250 118.599 2.651 RESID 65 (Q): HA 4.046 4.046 4.016 0.030 RESID 65 (Q): CA 58.116 58.116 59.103 -0.987 RESID 65 (Q): CB 28.711 28.711 28.608 0.103 RESID 65 (Q): H 7.964 7.964 7.391 0.573 RESID 66 (M): N 120.082 120.082 117.415 2.667 RESID 66 (M): HA 4.156 4.156 4.005 0.151 RESID 66 (M): CA 58.241 58.241 58.816 -0.575 RESID 66 (M): CB 32.558 32.558 31.992 0.566 RESID 66 (M): H 8.429 8.429 8.027 0.402 RESID 67 (A): N 122.222 122.222 122.745 -0.523 RESID 67 (A): HA 4.157 4.157 3.956 0.201 RESID 67 (A): CA 54.271 54.271 55.175 -0.904 RESID 67 (A): CB 18.279 18.279 17.950 0.329 RESID 67 (A): H 8.106 8.106 8.327 -0.221 RESID 68 (K): N 120.031 120.031 119.042 0.989 RESID 68 (K): HA 4.127 4.127 3.982 0.145 RESID 68 (K): CA 58.373 58.373 59.388 -1.015 RESID 68 (K): CB 32.604 32.604 32.280 0.324 RESID 68 (K): H 7.815 7.815 7.850 -0.035 RESID 69 (E): N 119.896 119.896 119.519 0.377 RESID 69 (E): HA 4.123 4.123 4.189 -0.066 RESID 69 (E): CA 58.549 58.549 59.300 -0.751 RESID 69 (E): CB 29.410 29.410 29.268 0.142 RESID 69 (E): H 8.149 8.149 8.420 -0.271 RESID 70 (M): N 119.261 119.261 119.102 0.159 RESID 70 (M): HA 4.434 4.434 4.249 0.185 RESID 70 (M): C 174.607 174.607 178.743 -4.136 RESID 70 (M): CA 56.884 56.884 58.046 -1.162 RESID 70 (M): CB 32.159 32.159 31.615 0.544 RESID 70 (M): H 8.215 8.215 8.373 -0.158 RESID 71 (S): N 115.618 115.618 114.244 1.374 RESID 71 (S): HA 4.265 4.265 4.143 0.122 RESID 71 (S): CA 60.463 60.463 61.457 -0.994 RESID 71 (S): CB 63.135 63.135 63.016 0.119 RESID 71 (S): H 8.161 8.161 8.242 -0.081 RESID 72 (E): N 122.328 122.328 120.146 2.182 RESID 72 (E): HA 4.113 4.113 4.181 -0.068 RESID 72 (E): CA 58.116 58.116 58.578 -0.462 RESID 72 (E): CB 29.427 29.427 30.084 -0.657 RESID 72 (E): H 8.247 8.247 7.924 0.323 RESID 73 (F): N 120.564 120.564 120.590 -0.026 RESID 73 (F): HA 4.400 4.400 4.280 0.120 RESID 73 (F): CA 59.497 59.497 60.841 -1.344 RESID 73 (F): CB 39.182 39.182 39.643 -0.461 RESID 73 (F): H 8.126 8.126 8.367 -0.241 RESID 74 (L): N 120.761 120.761 117.881 2.880 RESID 74 (L): HA 4.152 4.152 4.231 -0.079 RESID 74 (L): CA 55.890 55.890 55.184 0.705 RESID 74 (L): CB 42.106 42.106 42.233 -0.127 RESID 74 (L): H 8.127 8.127 8.249 -0.122 RESID 75 (S): N 115.178 115.178 112.029 3.149 RESID 75 (S): HA 4.357 4.357 4.088 0.269 RESID 75 (S): CA 58.921 58.921 58.029 0.892 RESID 75 (S): CB 63.534 63.534 63.607 -0.073 RESID 75 (S): H 8.003 8.003 7.308 0.695 RESID 76 (R): N 122.367 122.367 123.238 -0.871 RESID 76 (R): HA 4.314 4.314 4.407 -0.093 RESID 76 (R): CA 56.406 56.406 56.498 -0.092 RESID 76 (R): CB 30.832 30.832 30.661 0.171 RESID 76 (R): H 7.985 7.985 8.415 -0.430 RESID 77 (G): N 109.723 109.723 106.751 2.972 RESID 77 (G): CA 44.400 44.400 43.984 0.416 RESID 77 (G): H 8.151 8.151 8.151 -0.000 RESID 78 (P): HA 4.365 4.365 4.108 0.257 RESID 78 (P): C 173.976 173.976 176.837 -2.861 RESID 78 (P): CA 63.226 63.226 63.410 -0.184 RESID 78 (P): CB 32.028 32.028 31.253 0.775 N HA C CA CB H RESID 8 (Q): 4.344 0.019 -3.679 -0.797 0.952 -0.345 RESID 9 (A): -0.180 0.034 -2.055 -0.316 -0.005 0.313 RESID 10 (V): 1.121 0.064 -2.876 -0.140 0.589 -0.066 RESID 11 (L): 0.733 0.068 -2.072 -0.358 -0.039 -0.960 RESID 12 (E): 1.892 0.159 -3.864 -1.043 0.125 0.385 RESID 13 (Q): 1.301 -0.203 -3.762 0.004 -0.300 -0.372 RESID 14 (E): -1.123 0.129 -2.477 -0.552 -0.242 0.233 RESID 15 (R): 1.891 0.008 -2.481 0.251 0.002 -0.350 RESID 16 (R): 0.468 0.043 -1.588 -0.207 -0.136 0.061 RESID 17 (D): 1.457 0.116 -2.444 -0.066 -0.624 0.313 RESID 18 (R): 3.075 0.124 -3.009 0.242 0.268 0.088 RESID 19 (E): 0.218 0.017 -6.242 -0.308 0.004 0.164 RESID 20 (L): 0.797 0.166 -4.053 -0.257 0.498 -0.160 RESID 21 (A): -0.652 0.176 -2.323 -0.339 -0.098 -0.094 RESID 22 (L): -0.159 0.206 -2.919 -1.097 0.076 -0.452 RESID 23 (R): 1.182 0.288 -2.825 -1.522 -0.014 -0.029 RESID 24 (I): 1.878 0.278 -2.759 -1.296 0.825 0.105 RESID 25 (A): 2.126 0.354 -3.174 -1.131 0.315 -0.059 RESID 26 (Q): 2.954 0.093 -4.001 -0.671 0.802 -0.225 RESID 27 (S): -0.066 0.108 -3.543 -1.417 0.475 -0.071 RESID 28 (E): 0.854 0.072 -3.643 -0.918 0.379 -0.231 RESID 29 (A): 0.844 -0.005 -2.067 -0.963 -0.326 -0.019 RESID 30 (E): 2.773 -0.161 -2.590 0.878 -0.679 0.349 RESID 31 (L): 2.346 0.255 -0.616 -0.204 2.553 -0.439 RESID 32 (I): 0.490 -0.007 ----- -0.594 -0.285 -0.092 RESID 33 (S): 8.406 -0.324 ----- 0.852 -0.069 0.401 RESID 34 (D): 0.458 0.282 -2.080 -2.299 0.426 -0.194 RESID 35 (E): 2.029 0.166 -3.141 -0.481 0.677 0.363 RESID 36 (A): 1.246 0.303 -3.144 -1.461 0.620 -0.120 RESID 37 (Q): 0.659 0.146 -3.585 -0.729 0.840 0.393 RESID 38 (A): 1.129 0.302 ----- -1.199 0.428 -0.149 RESID 39 (D): 0.046 0.102 ----- -1.077 0.372 -0.133 RESID 40 (L): 1.440 0.205 ----- -0.990 0.243 -0.155 RESID 41 (A): 0.241 0.069 ----- -0.984 -0.119 -0.151 RESID 42 (L): 1.531 0.170 ----- -1.133 0.165 -0.151 RESID 43 (R): 2.513 0.090 ----- -0.839 -0.527 -0.121 RESID 44 (R): 2.263 0.108 -3.763 -0.923 0.200 -0.060 RESID 45 (S): 0.762 -0.102 -4.494 2.152 0.767 0.581 RESID 46 (L): -4.362 0.028 ----- -0.001 1.036 -0.178 RESID 47 (D): 2.366 0.043 -3.857 0.096 0.167 0.117 RESID 48 (S): -1.597 0.151 -4.765 -2.623 0.548 0.374 RESID 49 (Y): 0.709 0.147 ----- 0.553 -0.085 -0.158 RESID 50 (P): ----- 0.085 -2.251 0.022 -0.115 ----- RESID 51 (V): -3.043 -0.063 -2.529 -0.269 -0.018 0.057 RESID 52 (S): -4.332 -0.215 -1.430 -0.330 -1.043 0.011 RESID 53 (K): 3.540 -0.098 -1.662 0.964 -1.444 0.337 RESID 54 (N): 1.512 0.186 -2.232 -1.253 1.233 -0.280 RESID 55 (D): 2.051 -0.216 -2.763 0.141 -0.087 0.207 RESID 56 (G): 0.461 ----- -2.766 -0.194 ----- 0.106 RESID 57 (T): 0.747 -0.036 -2.270 0.923 0.393 0.604 RESID 58 (R): -0.782 0.017 -4.675 -0.813 -0.015 0.041 RESID 59 (P): ----- -0.077 ----- 0.292 -0.552 ----- RESID 60 (K): 1.944 -0.262 ----- 0.540 -1.220 0.278 RESID 61 (M): -1.834 0.046 -3.247 0.776 1.262 0.046 RESID 62 (T): -0.757 0.057 -3.542 0.607 0.050 0.205 RESID 63 (P): ----- 0.090 ----- -0.171 -0.198 ----- RESID 64 (E): 0.542 0.009 ----- -0.250 -0.148 -0.002 RESID 65 (Q): 2.651 0.030 ----- -0.987 0.103 0.573 RESID 66 (M): 2.667 0.151 ----- -0.575 0.566 0.402 RESID 67 (A): -0.523 0.201 ----- -0.904 0.329 -0.221 RESID 68 (K): 0.989 0.145 ----- -1.015 0.324 -0.035 RESID 69 (E): 0.377 -0.066 ----- -0.751 0.142 -0.271 RESID 70 (M): 0.159 0.185 -4.136 -1.162 0.544 -0.158 RESID 71 (S): 1.374 0.122 ----- -0.994 0.119 -0.081 RESID 72 (E): 2.182 -0.068 ----- -0.462 -0.657 0.323 RESID 73 (F): -0.026 0.120 ----- -1.344 -0.461 -0.241 RESID 74 (L): 2.880 -0.079 ----- 0.705 -0.127 -0.122 RESID 75 (S): 3.149 0.269 ----- 0.892 -0.073 0.695 RESID 76 (R): -0.871 -0.093 ----- -0.092 0.171 -0.430 RESID 77 (G): 2.972 ----- ----- 0.416 ----- -0.000 RESID 78 (P): ----- 0.257 -2.861 -0.184 0.775 ----- DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 68 Average Difference: -0.984 +/- 1.901 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 74 Average Difference: -0.071 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 3.189 ppm Count: 46 Average Difference: 3.030 +/- 1.007 ppm DATA CS_STAT_INFO CA RMS: 0.921 ppm Count: 72 Average Difference: 0.432 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 0.615 ppm Count: 70 Average Difference: -0.161 +/- 0.598 ppm DATA CS_STAT_INFO HN RMS: 0.298 ppm Count: 68 Average Difference: -0.004 +/- 0.301 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 122.238 -1.955 RESID 7 (Q): HA 4.135 4.135 3.995 0.140 RESID 7 (Q): C 174.902 174.902 178.162 -3.260 RESID 7 (Q): CA 57.318 57.318 58.634 -1.316 RESID 7 (Q): CB 28.700 28.700 27.659 1.041 RESID 7 (Q): H 8.340 8.340 8.885 -0.545 RESID 8 (Q): N 120.710 120.710 117.257 3.453 RESID 8 (Q): HA 4.047 4.047 4.037 0.010 RESID 8 (Q): C 174.564 174.564 178.199 -3.635 RESID 8 (Q): CA 58.101 58.101 58.780 -0.679 RESID 8 (Q): CB 28.494 28.494 27.766 0.728 RESID 8 (Q): H 8.434 8.434 8.785 -0.351 RESID 9 (A): N 122.740 122.740 123.082 -0.342 RESID 9 (A): HA 4.193 4.193 4.074 0.119 RESID 9 (A): C 177.504 177.504 179.224 -1.720 RESID 9 (A): CA 54.582 54.582 55.011 -0.429 RESID 9 (A): CB 18.131 18.131 18.335 -0.204 RESID 9 (A): H 8.144 8.144 7.752 0.392 RESID 10 (V): N 120.344 120.344 119.040 1.304 RESID 10 (V): HA 3.795 3.795 3.608 0.187 RESID 10 (V): C 175.143 175.143 177.885 -2.742 RESID 10 (V): CA 65.426 65.426 65.571 -0.145 RESID 10 (V): CB 32.068 32.068 31.900 0.168 RESID 10 (V): H 7.854 7.854 7.831 0.023 RESID 11 (L): N 121.896 121.896 120.745 1.151 RESID 11 (L): HA 4.135 4.135 3.864 0.271 RESID 11 (L): C 177.143 177.143 178.595 -1.452 RESID 11 (L): CA 57.690 57.690 58.454 -0.764 RESID 11 (L): CB 41.643 41.643 41.630 0.013 RESID 11 (L): H 7.936 7.936 8.832 -0.896 RESID 12 (E): N 120.197 120.197 118.399 1.798 RESID 12 (E): HA 4.140 4.140 3.912 0.228 RESID 12 (E): C 175.602 175.602 179.410 -3.808 RESID 12 (E): CA 58.506 58.506 59.539 -1.033 RESID 12 (E): CB 29.257 29.257 29.375 -0.118 RESID 12 (E): H 8.310 8.310 7.965 0.345 RESID 13 (Q): N 120.843 120.843 118.926 1.917 RESID 13 (Q): HA 3.918 3.918 4.105 -0.187 RESID 13 (Q): C 174.656 174.656 178.516 -3.860 RESID 13 (Q): CA 58.421 58.421 58.702 -0.281 RESID 13 (Q): CB 28.104 28.104 28.396 -0.292 RESID 13 (Q): H 8.073 8.073 8.460 -0.387 RESID 14 (E): N 119.589 119.589 120.181 -0.592 RESID 14 (E): HA 4.098 4.098 4.036 0.062 RESID 14 (E): C 176.412 176.412 178.901 -2.489 RESID 14 (E): CA 59.276 59.276 59.632 -0.356 RESID 14 (E): CB 29.319 29.319 29.468 -0.149 RESID 14 (E): H 8.340 8.340 8.180 0.160 RESID 15 (R): N 120.353 120.353 117.813 2.540 RESID 15 (R): HA 3.980 3.980 3.980 -0.000 RESID 15 (R): C 175.896 175.896 178.458 -2.562 RESID 15 (R): CA 59.503 59.503 59.486 0.017 RESID 15 (R): CB 29.834 29.834 29.810 0.024 RESID 15 (R): H 7.995 7.995 8.360 -0.365 RESID 16 (R): N 120.490 120.490 120.129 0.361 RESID 16 (R): HA 4.034 4.034 4.015 0.019 RESID 16 (R): C 176.476 176.476 177.972 -1.496 RESID 16 (R): CA 59.368 59.368 59.536 -0.168 RESID 16 (R): CB 29.832 29.832 29.974 -0.142 RESID 16 (R): H 8.169 8.169 8.231 -0.062 RESID 17 (D): N 120.965 120.965 119.298 1.667 RESID 17 (D): HA 4.439 4.439 4.290 0.149 RESID 17 (D): C 176.291 176.291 178.610 -2.319 RESID 17 (D): CA 57.252 57.252 57.635 -0.383 RESID 17 (D): CB 39.909 39.909 40.848 -0.939 RESID 17 (D): H 8.684 8.684 8.431 0.253 RESID 18 (R): N 122.128 122.128 119.403 2.725 RESID 18 (R): HA 4.131 4.131 3.981 0.150 RESID 18 (R): C 175.897 175.897 178.884 -2.987 RESID 18 (R): CA 59.153 59.153 59.470 -0.317 RESID 18 (R): CB 30.127 30.127 30.270 -0.143 RESID 18 (R): H 8.183 8.183 8.101 0.082 RESID 19 (E): N 120.044 120.044 119.719 0.325 RESID 19 (E): HA 4.017 4.017 3.960 0.057 RESID 19 (E): C 172.902 172.902 179.217 -6.315 RESID 19 (E): CA 59.189 59.189 59.549 -0.360 RESID 19 (E): CB 29.304 29.304 29.329 -0.025 RESID 19 (E): H 8.207 8.207 8.019 0.188 RESID 20 (L): N 121.172 121.172 120.152 1.020 RESID 20 (L): HA 4.132 4.132 3.974 0.158 RESID 20 (L): C 174.935 174.935 179.003 -4.068 RESID 20 (L): CA 57.876 57.876 58.069 -0.193 RESID 20 (L): CB 41.670 41.670 41.068 0.602 RESID 20 (L): H 8.102 8.102 8.249 -0.147 RESID 21 (A): N 120.754 120.754 121.453 -0.699 RESID 21 (A): HA 4.087 4.087 3.938 0.149 RESID 21 (A): C 177.689 177.689 180.098 -2.409 RESID 21 (A): CA 54.670 54.670 54.983 -0.313 RESID 21 (A): CB 17.987 17.987 18.112 -0.125 RESID 21 (A): H 7.864 7.864 8.057 -0.193 RESID 22 (L): N 119.357 119.357 119.443 -0.086 RESID 22 (L): HA 4.177 4.177 4.000 0.177 RESID 22 (L): C 175.842 175.842 178.853 -3.011 RESID 22 (L): CA 57.057 57.057 58.088 -1.031 RESID 22 (L): CB 41.963 41.963 41.927 0.036 RESID 22 (L): H 7.901 7.901 8.499 -0.598 RESID 23 (R): N 120.416 120.416 119.258 1.158 RESID 23 (R): HA 4.151 4.151 3.836 0.315 RESID 23 (R): C 176.236 176.236 178.956 -2.720 RESID 23 (R): CA 58.534 58.534 60.176 -1.642 RESID 23 (R): CB 30.157 30.157 30.228 -0.071 RESID 23 (R): H 7.890 7.890 7.908 -0.018 RESID 24 (I): N 121.088 121.088 119.566 1.522 RESID 24 (I): HA 3.877 3.877 3.567 0.310 RESID 24 (I): C 174.946 174.946 177.764 -2.818 RESID 24 (I): CA 63.614 63.614 65.403 -1.788 RESID 24 (I): CB 38.215 38.215 37.450 0.765 RESID 24 (I): H 8.254 8.254 8.202 0.052 RESID 25 (A): N 124.216 124.216 121.463 2.753 RESID 25 (A): HA 4.222 4.222 3.842 0.380 RESID 25 (A): C 176.883 176.883 179.940 -3.057 RESID 25 (A): CA 54.073 54.073 55.345 -1.272 RESID 25 (A): CB 18.477 18.477 17.913 0.564 RESID 25 (A): H 8.053 8.053 8.047 0.006 RESID 26 (Q): N 118.617 118.617 116.358 2.259 RESID 26 (Q): HA 4.203 4.203 4.064 0.139 RESID 26 (Q): C 174.564 174.564 178.683 -4.119 RESID 26 (Q): CA 57.219 57.219 58.331 -1.112 RESID 26 (Q): CB 28.869 28.869 28.573 0.296 RESID 26 (Q): H 8.269 8.269 8.445 -0.176 RESID 27 (S): N 116.340 116.340 116.492 -0.152 RESID 27 (S): HA 4.350 4.350 4.289 0.061 RESID 27 (S): C 172.902 172.902 176.450 -3.548 RESID 27 (S): CA 59.941 59.941 61.123 -1.181 RESID 27 (S): CB 63.458 63.458 63.031 0.428 RESID 27 (S): H 8.195 8.195 8.269 -0.074 RESID 28 (E): N 122.168 122.168 121.146 1.022 RESID 28 (E): HA 4.167 4.167 4.059 0.108 RESID 28 (E): C 174.568 174.568 178.536 -3.968 RESID 28 (E): CA 57.876 57.876 58.858 -0.982 RESID 28 (E): CB 29.960 29.960 29.587 0.373 RESID 28 (E): H 8.316 8.316 8.467 -0.151 RESID 29 (A): N 122.950 122.950 121.978 0.972 RESID 29 (A): HA 4.203 4.203 4.177 0.026 RESID 29 (A): C 176.938 176.938 179.006 -2.068 RESID 29 (A): CA 53.357 53.357 54.317 -0.960 RESID 29 (A): CB 18.853 18.853 19.142 -0.289 RESID 29 (A): H 8.029 8.029 8.086 -0.057 RESID 30 (E): N 119.092 119.092 116.539 2.553 RESID 30 (E): HA 4.154 4.154 4.323 -0.169 RESID 30 (E): C 174.531 174.531 177.144 -2.613 RESID 30 (E): CA 57.089 57.089 56.213 0.876 RESID 30 (E): CB 29.941 29.941 30.629 -0.688 RESID 30 (E): H 8.104 8.104 7.740 0.364 RESID 31 (L): N 122.322 122.322 116.057 6.265 RESID 31 (L): HA 4.288 4.288 4.060 0.228 RESID 31 (L): C 176.006 176.006 176.658 -0.652 RESID 31 (L): CA 55.698 55.698 56.458 -0.760 RESID 31 (L): CB 42.118 42.118 39.384 2.734 RESID 31 (L): H 8.016 8.016 8.265 -0.249 RESID 32 (I): N 121.365 121.365 116.936 4.429 RESID 32 (I): HA 4.152 4.152 4.132 0.020 RESID 32 (I): CA 61.344 61.344 61.396 -0.052 RESID 32 (I): CB 38.529 38.529 38.522 0.007 RESID 32 (I): H 8.050 8.050 8.010 0.040 RESID 33 (S): N 120.203 120.203 117.285 2.918 RESID 33 (S): HA 4.409 4.409 4.393 0.016 RESID 33 (S): CA 58.468 58.468 58.370 0.098 RESID 33 (S): CB 64.021 64.021 61.547 2.474 RESID 33 (S): H 8.391 8.391 8.404 -0.013 RESID 34 (D): N 123.136 123.136 123.870 -0.734 RESID 34 (D): HA 4.494 4.494 4.185 0.309 RESID 34 (D): C 175.121 175.121 177.759 -2.638 RESID 34 (D): CA 55.680 55.680 57.404 -1.724 RESID 34 (D): CB 40.678 40.678 40.079 0.599 RESID 34 (D): H 8.629 8.629 8.728 -0.099 RESID 35 (E): N 121.638 121.638 120.785 0.853 RESID 35 (E): HA 4.108 4.108 3.905 0.203 RESID 35 (E): C 174.886 174.886 178.141 -3.255 RESID 35 (E): CA 58.585 58.585 59.175 -0.590 RESID 35 (E): CB 29.533 29.533 29.448 0.085 RESID 35 (E): H 8.579 8.579 8.486 0.093 RESID 36 (A): N 123.946 123.946 122.084 1.862 RESID 36 (A): HA 4.229 4.229 3.952 0.277 RESID 36 (A): C 177.012 177.012 179.841 -2.829 RESID 36 (A): CA 53.808 53.808 55.632 -1.824 RESID 36 (A): CB 18.545 18.545 18.040 0.505 RESID 36 (A): H 8.235 8.235 7.865 0.370 RESID 37 (Q): N 118.885 118.885 118.471 0.414 RESID 37 (Q): HA 4.126 4.126 4.005 0.121 RESID 37 (Q): C 174.897 174.897 178.614 -3.717 RESID 37 (Q): CA 57.401 57.401 58.344 -0.943 RESID 37 (Q): CB 28.781 28.781 27.852 0.929 RESID 37 (Q): H 8.295 8.295 7.782 0.513 RESID 38 (A): N 124.163 124.163 123.353 0.810 RESID 38 (A): HA 4.174 4.174 3.917 0.257 RESID 38 (A): CA 54.096 54.096 55.380 -1.284 RESID 38 (A): CB 18.456 18.456 18.092 0.364 RESID 38 (A): H 8.217 8.217 8.701 -0.484 RESID 39 (D): N 119.226 119.226 119.963 -0.737 RESID 39 (D): HA 4.476 4.476 4.313 0.163 RESID 39 (D): CA 55.844 55.844 57.607 -1.763 RESID 39 (D): CB 40.979 40.979 40.527 0.452 RESID 39 (D): H 8.145 8.145 8.143 0.002 RESID 40 (L): N 121.976 121.976 120.164 1.812 RESID 40 (L): HA 4.065 4.065 3.897 0.168 RESID 40 (L): CA 57.130 57.130 58.143 -1.013 RESID 40 (L): CB 41.962 41.962 41.622 0.340 RESID 40 (L): H 8.018 8.018 8.334 -0.316 RESID 41 (A): N 121.547 121.547 121.929 -0.382 RESID 41 (A): HA 4.100 4.100 4.024 0.076 RESID 41 (A): CA 54.059 54.059 55.102 -1.043 RESID 41 (A): CB 18.196 18.196 18.552 -0.356 RESID 41 (A): H 8.076 8.076 8.273 -0.197 RESID 42 (L): N 119.599 119.599 117.754 1.845 RESID 42 (L): HA 4.197 4.197 4.031 0.166 RESID 42 (L): CA 56.402 56.402 57.229 -0.827 RESID 42 (L): CB 42.026 42.026 41.693 0.333 RESID 42 (L): H 7.832 7.832 8.276 -0.444 RESID 43 (R): N 120.126 120.126 117.962 2.164 RESID 43 (R): HA 4.121 4.121 4.024 0.097 RESID 43 (R): CA 57.678 57.678 58.437 -0.759 RESID 43 (R): CB 30.194 30.194 30.755 -0.561 RESID 43 (R): H 8.047 8.047 8.278 -0.231 RESID 44 (R): N 120.206 120.206 117.550 2.656 RESID 44 (R): HA 4.239 4.239 4.227 0.012 RESID 44 (R): C 173.165 173.165 177.638 -4.473 RESID 44 (R): CA 57.111 57.111 57.987 -0.876 RESID 44 (R): CB 30.592 30.592 30.256 0.336 RESID 44 (R): H 8.206 8.206 8.021 0.185 RESID 45 (S): N 116.312 116.312 118.631 -2.319 RESID 45 (S): HA 4.369 4.369 4.372 -0.003 RESID 45 (S): C 170.903 170.903 174.635 -3.732 RESID 45 (S): CA 59.151 59.151 58.559 0.593 RESID 45 (S): CB 63.539 63.539 62.554 0.985 RESID 45 (S): H 8.171 8.171 7.859 0.312 RESID 46 (L): N 123.524 123.524 124.864 -1.340 RESID 46 (L): HA 4.290 4.290 4.018 0.272 RESID 46 (L): CA 55.719 55.719 57.287 -1.568 RESID 46 (L): CB 42.071 42.071 42.244 -0.173 RESID 46 (L): H 8.168 8.168 7.973 0.195 RESID 47 (D): N 119.853 119.853 116.608 3.245 RESID 47 (D): HA 4.537 4.537 4.520 0.017 RESID 47 (D): C 173.143 173.143 176.463 -3.320 RESID 47 (D): CA 54.739 54.739 55.336 -0.597 RESID 47 (D): CB 40.937 40.937 39.864 1.073 RESID 47 (D): H 8.154 8.154 8.239 -0.085 RESID 48 (S): N 114.867 114.867 114.681 0.186 RESID 48 (S): HA 4.340 4.340 4.238 0.102 RESID 48 (S): C 170.816 170.816 175.441 -4.625 RESID 48 (S): CA 58.345 58.345 59.791 -1.446 RESID 48 (S): CB 63.835 63.835 63.534 0.301 RESID 48 (S): H 7.960 7.960 7.767 0.193 RESID 49 (Y): N 123.355 123.355 125.041 -1.686 RESID 49 (Y): HA 4.735 4.735 4.393 0.342 RESID 49 (Y): CA 56.141 56.141 57.917 -1.776 RESID 49 (Y): CB 38.144 38.144 37.530 0.614 RESID 49 (Y): H 8.102 8.102 7.253 0.849 RESID 50 (P): HA 4.427 4.427 4.319 0.108 RESID 50 (P): C 173.908 173.908 176.228 -2.320 RESID 50 (P): CA 63.045 63.045 63.397 -0.352 RESID 50 (P): CB 31.892 31.892 31.435 0.457 RESID 51 (V): N 120.746 120.746 121.284 -0.538 RESID 51 (V): HA 4.088 4.088 4.291 -0.203 RESID 51 (V): C 173.504 173.504 175.402 -1.898 RESID 51 (V): CA 62.302 62.302 61.650 0.652 RESID 51 (V): CB 32.866 32.866 30.721 2.145 RESID 51 (V): H 8.270 8.270 8.192 0.078 RESID 52 (S): N 119.837 119.837 122.726 -2.889 RESID 52 (S): HA 4.429 4.429 4.765 -0.336 RESID 52 (S): C 171.799 171.799 173.865 -2.066 RESID 52 (S): CA 58.088 58.088 57.865 0.223 RESID 52 (S): CB 63.948 63.948 64.598 -0.650 RESID 52 (S): H 8.493 8.493 8.186 0.307 RESID 53 (K): N 123.948 123.948 123.571 0.377 RESID 53 (K): HA 4.271 4.271 4.425 -0.154 RESID 53 (K): C 173.547 173.547 176.053 -2.506 RESID 53 (K): CA 56.500 56.500 55.996 0.504 RESID 53 (K): CB 32.967 32.967 33.603 -0.637 RESID 53 (K): H 8.531 8.531 8.456 0.075 RESID 54 (N): N 119.853 119.853 120.521 -0.668 RESID 54 (N): HA 4.699 4.699 4.319 0.380 RESID 54 (N): C 172.115 172.115 173.966 -1.851 RESID 54 (N): CA 53.212 53.212 54.202 -0.990 RESID 54 (N): CB 38.801 38.801 38.141 0.660 RESID 54 (N): H 8.532 8.532 8.762 -0.230 RESID 55 (D): N 121.271 121.271 118.567 2.704 RESID 55 (D): HA 4.574 4.574 4.681 -0.107 RESID 55 (D): C 174.105 174.105 176.364 -2.259 RESID 55 (D): CA 54.159 54.159 53.802 0.357 RESID 55 (D): CB 41.040 41.040 41.065 -0.025 RESID 55 (D): H 8.297 8.297 8.060 0.237 RESID 56 (G): N 109.368 109.368 111.205 -1.837 RESID 56 (G): C 171.941 171.941 174.254 -2.313 RESID 56 (G): CA 45.511 45.511 45.036 0.475 RESID 56 (G): H 8.497 8.497 8.249 0.248 RESID 57 (T): N 113.628 113.628 115.289 -1.661 RESID 57 (T): HA 4.275 4.275 3.882 0.393 RESID 57 (T): C 171.744 171.744 174.253 -2.509 RESID 57 (T): CA 62.240 62.240 63.156 -0.916 RESID 57 (T): CB 69.941 69.941 67.213 2.728 RESID 57 (T): H 8.156 8.156 8.199 -0.043 RESID 58 (R): N 124.521 124.521 123.555 0.966 RESID 58 (R): HA 4.620 4.620 4.287 0.333 RESID 58 (R): C 171.187 171.187 175.519 -4.332 RESID 58 (R): CA 53.969 53.969 55.456 -1.487 RESID 58 (R): CB 30.146 30.146 29.943 0.203 RESID 58 (R): H 8.322 8.322 8.321 0.001 RESID 59 (P): HA 4.382 4.382 4.419 -0.037 RESID 59 (P): CA 62.903 62.903 62.723 0.180 RESID 59 (P): CB 32.193 32.193 32.586 -0.393 RESID 60 (K): N 122.142 122.142 119.810 2.332 RESID 60 (K): HA 4.203 4.203 4.465 -0.262 RESID 60 (K): CA 56.328 56.328 55.969 0.359 RESID 60 (K): CB 32.805 32.805 33.697 -0.892 RESID 60 (K): H 8.513 8.513 8.336 0.177 RESID 61 (M): N 122.695 122.695 124.766 -2.071 RESID 61 (M): HA 4.598 4.598 4.491 0.107 RESID 61 (M): C 173.077 173.077 176.146 -3.069 RESID 61 (M): CA 55.296 55.296 54.527 0.769 RESID 61 (M): CB 34.491 34.491 33.441 1.050 RESID 61 (M): H 8.446 8.446 8.350 0.096 RESID 62 (T): N 115.170 115.170 117.407 -2.237 RESID 62 (T): HA 4.620 4.620 4.689 -0.069 RESID 62 (T): C 170.881 170.881 173.914 -3.033 RESID 62 (T): CA 59.858 59.858 59.348 0.510 RESID 62 (T): CB 68.752 68.752 68.864 -0.112 RESID 62 (T): H 8.437 8.437 8.330 0.107 RESID 63 (P): HA 4.274 4.274 4.054 0.220 RESID 63 (P): CA 65.374 65.374 66.248 -0.874 RESID 63 (P): CB 31.763 31.763 31.846 -0.083 RESID 64 (E): N 118.596 118.596 116.738 1.858 RESID 64 (E): HA 4.063 4.063 3.956 0.107 RESID 64 (E): CA 59.613 59.613 60.099 -0.486 RESID 64 (E): CB 29.017 29.017 29.209 -0.192 RESID 64 (E): H 8.813 8.813 8.796 0.017 RESID 65 (Q): N 121.250 121.250 118.109 3.141 RESID 65 (Q): HA 4.046 4.046 3.954 0.092 RESID 65 (Q): CA 58.116 58.116 58.901 -0.785 RESID 65 (Q): CB 28.711 28.711 28.726 -0.015 RESID 65 (Q): H 7.964 7.964 7.672 0.292 RESID 66 (M): N 120.082 120.082 117.809 2.273 RESID 66 (M): HA 4.156 4.156 4.071 0.085 RESID 66 (M): CA 58.241 58.241 58.794 -0.552 RESID 66 (M): CB 32.558 32.558 32.243 0.315 RESID 66 (M): H 8.429 8.429 8.145 0.284 RESID 67 (A): N 122.222 122.222 123.628 -1.406 RESID 67 (A): HA 4.157 4.157 4.022 0.135 RESID 67 (A): CA 54.271 54.271 55.427 -1.156 RESID 67 (A): CB 18.279 18.279 18.248 0.031 RESID 67 (A): H 8.106 8.106 8.533 -0.427 RESID 68 (K): N 120.031 120.031 119.042 0.989 RESID 68 (K): HA 4.127 4.127 3.975 0.152 RESID 68 (K): CA 58.373 58.373 59.728 -1.355 RESID 68 (K): CB 32.604 32.604 32.430 0.174 RESID 68 (K): H 7.815 7.815 8.300 -0.485 RESID 69 (E): N 119.896 119.896 119.458 0.438 RESID 69 (E): HA 4.123 4.123 4.118 0.005 RESID 69 (E): CA 58.549 58.549 59.402 -0.853 RESID 69 (E): CB 29.410 29.410 29.610 -0.200 RESID 69 (E): H 8.149 8.149 8.218 -0.069 RESID 70 (M): N 119.261 119.261 118.590 0.671 RESID 70 (M): HA 4.434 4.434 4.181 0.253 RESID 70 (M): C 174.607 174.607 178.591 -3.984 RESID 70 (M): CA 56.884 56.884 59.391 -2.507 RESID 70 (M): CB 32.159 32.159 32.417 -0.258 RESID 70 (M): H 8.215 8.215 8.549 -0.334 RESID 71 (S): N 115.618 115.618 116.921 -1.303 RESID 71 (S): HA 4.265 4.265 4.083 0.182 RESID 71 (S): CA 60.463 60.463 62.302 -1.839 RESID 71 (S): CB 63.135 63.135 62.833 0.302 RESID 71 (S): H 8.161 8.161 8.794 -0.633 RESID 72 (E): N 122.328 122.328 121.027 1.301 RESID 72 (E): HA 4.113 4.113 4.090 0.023 RESID 72 (E): CA 58.116 58.116 58.664 -0.548 RESID 72 (E): CB 29.427 29.427 29.629 -0.202 RESID 72 (E): H 8.247 8.247 7.789 0.458 RESID 73 (F): N 120.564 120.564 119.150 1.414 RESID 73 (F): HA 4.400 4.400 4.229 0.171 RESID 73 (F): CA 59.497 59.497 61.254 -1.757 RESID 73 (F): CB 39.182 39.182 39.658 -0.476 RESID 73 (F): H 8.126 8.126 7.880 0.246 RESID 74 (L): N 120.761 120.761 116.455 4.306 RESID 74 (L): HA 4.152 4.152 4.173 -0.021 RESID 74 (L): CA 55.890 55.890 56.993 -1.103 RESID 74 (L): CB 42.106 42.106 41.870 0.236 RESID 74 (L): H 8.127 8.127 8.355 -0.228 RESID 75 (S): N 115.178 115.178 113.570 1.608 RESID 75 (S): HA 4.357 4.357 4.582 -0.225 RESID 75 (S): CA 58.921 58.921 56.858 2.063 RESID 75 (S): CB 63.534 63.534 62.457 1.077 RESID 75 (S): H 8.003 8.003 7.492 0.511 RESID 76 (R): N 122.367 122.367 125.275 -2.908 RESID 76 (R): HA 4.314 4.314 4.394 -0.080 RESID 76 (R): CA 56.406 56.406 55.571 0.835 RESID 76 (R): CB 30.832 30.832 30.700 0.132 RESID 76 (R): H 7.985 7.985 7.769 0.215 RESID 77 (G): N 109.723 109.723 110.743 -1.020 RESID 77 (G): CA 44.400 44.400 44.207 0.193 RESID 77 (G): H 8.151 8.151 8.498 -0.347 RESID 78 (P): HA 4.365 4.365 4.555 -0.190 RESID 78 (P): C 173.976 173.976 175.794 -1.818 RESID 78 (P): CA 63.226 63.226 62.730 0.496 RESID 78 (P): CB 32.028 32.028 30.289 1.739 N HA C CA CB H RESID 8 (Q): 3.453 0.010 -3.635 -0.679 0.728 -0.351 RESID 9 (A): -0.342 0.119 -1.720 -0.429 -0.204 0.392 RESID 10 (V): 1.304 0.187 -2.742 -0.145 0.168 0.023 RESID 11 (L): 1.151 0.271 -1.452 -0.764 0.013 -0.896 RESID 12 (E): 1.798 0.228 -3.808 -1.033 -0.118 0.345 RESID 13 (Q): 1.917 -0.187 -3.860 -0.281 -0.292 -0.387 RESID 14 (E): -0.592 0.062 -2.489 -0.356 -0.149 0.160 RESID 15 (R): 2.540 -0.000 -2.562 0.017 0.024 -0.365 RESID 16 (R): 0.361 0.019 -1.496 -0.168 -0.142 -0.062 RESID 17 (D): 1.667 0.149 -2.319 -0.383 -0.939 0.253 RESID 18 (R): 2.725 0.150 -2.987 -0.317 -0.143 0.082 RESID 19 (E): 0.325 0.057 -6.315 -0.360 -0.025 0.188 RESID 20 (L): 1.020 0.158 -4.068 -0.193 0.602 -0.147 RESID 21 (A): -0.699 0.149 -2.409 -0.313 -0.125 -0.193 RESID 22 (L): -0.086 0.177 -3.011 -1.031 0.036 -0.598 RESID 23 (R): 1.158 0.315 -2.720 -1.642 -0.071 -0.018 RESID 24 (I): 1.522 0.310 -2.818 -1.788 0.765 0.052 RESID 25 (A): 2.753 0.380 -3.057 -1.272 0.564 0.006 RESID 26 (Q): 2.259 0.139 -4.119 -1.112 0.296 -0.176 RESID 27 (S): -0.152 0.061 -3.548 -1.181 0.428 -0.074 RESID 28 (E): 1.022 0.108 -3.968 -0.982 0.373 -0.151 RESID 29 (A): 0.972 0.026 -2.068 -0.960 -0.289 -0.057 RESID 30 (E): 2.553 -0.169 -2.613 0.876 -0.688 0.364 RESID 31 (L): 6.265 0.228 -0.652 -0.760 2.734 -0.249 RESID 32 (I): 4.429 0.020 ----- -0.052 0.007 0.040 RESID 33 (S): 2.918 0.016 ----- 0.098 2.474 -0.013 RESID 34 (D): -0.734 0.309 -2.638 -1.724 0.599 -0.099 RESID 35 (E): 0.853 0.203 -3.255 -0.590 0.085 0.093 RESID 36 (A): 1.862 0.277 -2.829 -1.824 0.505 0.370 RESID 37 (Q): 0.414 0.121 -3.717 -0.943 0.929 0.513 RESID 38 (A): 0.810 0.257 ----- -1.284 0.364 -0.484 RESID 39 (D): -0.737 0.163 ----- -1.763 0.452 0.002 RESID 40 (L): 1.812 0.168 ----- -1.013 0.340 -0.316 RESID 41 (A): -0.382 0.076 ----- -1.043 -0.356 -0.197 RESID 42 (L): 1.845 0.166 ----- -0.827 0.333 -0.444 RESID 43 (R): 2.164 0.097 ----- -0.759 -0.561 -0.231 RESID 44 (R): 2.656 0.012 -4.473 -0.876 0.336 0.185 RESID 45 (S): -2.319 -0.003 -3.732 0.593 0.985 0.312 RESID 46 (L): -1.340 0.272 ----- -1.568 -0.173 0.195 RESID 47 (D): 3.245 0.017 -3.320 -0.597 1.073 -0.085 RESID 48 (S): 0.186 0.102 -4.625 -1.446 0.301 0.193 RESID 49 (Y): -1.686 0.342 ----- -1.776 0.614 0.849 RESID 50 (P): ----- 0.108 -2.320 -0.352 0.457 ----- RESID 51 (V): -0.538 -0.203 -1.898 0.652 2.145 0.078 RESID 52 (S): -2.889 -0.336 -2.066 0.223 -0.650 0.307 RESID 53 (K): 0.377 -0.154 -2.506 0.504 -0.637 0.075 RESID 54 (N): -0.668 0.380 -1.851 -0.990 0.660 -0.230 RESID 55 (D): 2.704 -0.107 -2.259 0.357 -0.025 0.237 RESID 56 (G): -1.837 ----- -2.313 0.475 ----- 0.248 RESID 57 (T): -1.661 0.393 -2.509 -0.916 2.728 -0.043 RESID 58 (R): 0.966 0.333 -4.332 -1.487 0.203 0.001 RESID 59 (P): ----- -0.037 ----- 0.180 -0.393 ----- RESID 60 (K): 2.332 -0.262 ----- 0.359 -0.892 0.177 RESID 61 (M): -2.071 0.107 -3.069 0.769 1.050 0.096 RESID 62 (T): -2.237 -0.069 -3.033 0.510 -0.112 0.107 RESID 63 (P): ----- 0.220 ----- -0.874 -0.083 ----- RESID 64 (E): 1.858 0.107 ----- -0.486 -0.192 0.017 RESID 65 (Q): 3.141 0.092 ----- -0.785 -0.015 0.292 RESID 66 (M): 2.273 0.085 ----- -0.552 0.315 0.284 RESID 67 (A): -1.406 0.135 ----- -1.156 0.031 -0.427 RESID 68 (K): 0.989 0.152 ----- -1.355 0.174 -0.485 RESID 69 (E): 0.438 0.005 ----- -0.853 -0.200 -0.069 RESID 70 (M): 0.671 0.253 -3.984 -2.507 -0.258 -0.334 RESID 71 (S): -1.303 0.182 ----- -1.839 0.302 -0.633 RESID 72 (E): 1.301 0.023 ----- -0.548 -0.202 0.458 RESID 73 (F): 1.414 0.171 ----- -1.757 -0.476 0.246 RESID 74 (L): 4.306 -0.021 ----- -1.103 0.236 -0.228 RESID 75 (S): 1.608 -0.225 ----- 2.063 1.077 0.511 RESID 76 (R): -2.908 -0.080 ----- 0.835 0.132 0.215 RESID 77 (G): -1.020 ----- ----- 0.193 ----- -0.347 RESID 78 (P): ----- -0.190 -1.818 0.496 1.739 ----- DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 68 Average Difference: -0.806 +/- 1.870 ppm DATA CS_STAT_INFO HA RMS: 0.192 ppm Count: 74 Average Difference: -0.105 +/- 0.161 ppm DATA CS_STAT_INFO C RMS: 3.127 ppm Count: 46 Average Difference: 2.962 +/- 1.015 ppm DATA CS_STAT_INFO CA RMS: 1.025 ppm Count: 72 Average Difference: 0.610 +/- 0.830 ppm DATA CS_STAT_INFO CB RMS: 0.796 ppm Count: 70 Average Difference: -0.286 +/- 0.748 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 68 Average Difference: 0.014 +/- 0.317 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.635 -1.352 RESID 7 (Q): HA 4.135 4.135 3.936 0.199 RESID 7 (Q): C 174.902 174.902 178.008 -3.106 RESID 7 (Q): CA 57.318 57.318 58.738 -1.420 RESID 7 (Q): CB 28.700 28.700 28.048 0.652 RESID 7 (Q): H 8.340 8.340 8.724 -0.384 RESID 8 (Q): N 120.710 120.710 117.814 2.896 RESID 8 (Q): HA 4.047 4.047 4.041 0.006 RESID 8 (Q): C 174.564 174.564 178.013 -3.449 RESID 8 (Q): CA 58.101 58.101 58.668 -0.567 RESID 8 (Q): CB 28.494 28.494 27.834 0.660 RESID 8 (Q): H 8.434 8.434 8.627 -0.193 RESID 9 (A): N 122.740 122.740 122.782 -0.042 RESID 9 (A): HA 4.193 4.193 4.391 -0.198 RESID 9 (A): C 177.504 177.504 179.726 -2.222 RESID 9 (A): CA 54.582 54.582 54.676 -0.094 RESID 9 (A): CB 18.131 18.131 18.328 -0.197 RESID 9 (A): H 8.144 8.144 7.568 0.576 RESID 10 (V): N 120.344 120.344 118.823 1.521 RESID 10 (V): HA 3.795 3.795 3.630 0.165 RESID 10 (V): C 175.143 175.143 177.994 -2.851 RESID 10 (V): CA 65.426 65.426 65.585 -0.159 RESID 10 (V): CB 32.068 32.068 31.839 0.229 RESID 10 (V): H 7.854 7.854 7.823 0.031 RESID 11 (L): N 121.896 121.896 120.535 1.361 RESID 11 (L): HA 4.135 4.135 3.889 0.246 RESID 11 (L): C 177.143 177.143 178.416 -1.273 RESID 11 (L): CA 57.690 57.690 58.340 -0.650 RESID 11 (L): CB 41.643 41.643 41.724 -0.081 RESID 11 (L): H 7.936 7.936 8.794 -0.858 RESID 12 (E): N 120.197 120.197 117.924 2.273 RESID 12 (E): HA 4.140 4.140 3.920 0.220 RESID 12 (E): C 175.602 175.602 178.972 -3.370 RESID 12 (E): CA 58.506 58.506 59.213 -0.707 RESID 12 (E): CB 29.257 29.257 28.964 0.293 RESID 12 (E): H 8.310 8.310 8.107 0.203 RESID 13 (Q): N 120.843 120.843 120.284 0.559 RESID 13 (Q): HA 3.918 3.918 4.087 -0.169 RESID 13 (Q): C 174.656 174.656 178.343 -3.687 RESID 13 (Q): CA 58.421 58.421 58.711 -0.290 RESID 13 (Q): CB 28.104 28.104 28.610 -0.506 RESID 13 (Q): H 8.073 8.073 8.458 -0.385 RESID 14 (E): N 119.589 119.589 120.625 -1.036 RESID 14 (E): HA 4.098 4.098 4.072 0.026 RESID 14 (E): C 176.412 176.412 178.908 -2.496 RESID 14 (E): CA 59.276 59.276 59.318 -0.042 RESID 14 (E): CB 29.319 29.319 29.032 0.287 RESID 14 (E): H 8.340 8.340 8.276 0.064 RESID 15 (R): N 120.353 120.353 119.596 0.757 RESID 15 (R): HA 3.980 3.980 4.066 -0.086 RESID 15 (R): C 175.896 175.896 178.341 -2.445 RESID 15 (R): CA 59.503 59.503 59.080 0.423 RESID 15 (R): CB 29.834 29.834 29.899 -0.065 RESID 15 (R): H 7.995 7.995 8.424 -0.429 RESID 16 (R): N 120.490 120.490 120.297 0.193 RESID 16 (R): HA 4.034 4.034 3.996 0.038 RESID 16 (R): C 176.476 176.476 177.994 -1.518 RESID 16 (R): CA 59.368 59.368 59.665 -0.297 RESID 16 (R): CB 29.832 29.832 29.924 -0.092 RESID 16 (R): H 8.169 8.169 8.103 0.066 RESID 17 (D): N 120.965 120.965 119.255 1.710 RESID 17 (D): HA 4.439 4.439 4.353 0.086 RESID 17 (D): C 176.291 176.291 178.713 -2.422 RESID 17 (D): CA 57.252 57.252 57.616 -0.364 RESID 17 (D): CB 39.909 39.909 40.877 -0.968 RESID 17 (D): H 8.684 8.684 8.067 0.617 RESID 18 (R): N 122.128 122.128 119.282 2.846 RESID 18 (R): HA 4.131 4.131 4.054 0.077 RESID 18 (R): C 175.897 175.897 179.044 -3.147 RESID 18 (R): CA 59.153 59.153 58.420 0.733 RESID 18 (R): CB 30.127 30.127 29.751 0.376 RESID 18 (R): H 8.183 8.183 8.007 0.176 RESID 19 (E): N 120.044 120.044 120.048 -0.004 RESID 19 (E): HA 4.017 4.017 4.031 -0.014 RESID 19 (E): C 172.902 172.902 179.045 -6.143 RESID 19 (E): CA 59.189 59.189 59.422 -0.233 RESID 19 (E): CB 29.304 29.304 29.374 -0.070 RESID 19 (E): H 8.207 8.207 8.233 -0.026 RESID 20 (L): N 121.172 121.172 120.409 0.763 RESID 20 (L): HA 4.132 4.132 3.929 0.203 RESID 20 (L): C 174.935 174.935 179.007 -4.072 RESID 20 (L): CA 57.876 57.876 58.217 -0.341 RESID 20 (L): CB 41.670 41.670 41.139 0.531 RESID 20 (L): H 8.102 8.102 8.217 -0.115 RESID 21 (A): N 120.754 120.754 121.213 -0.459 RESID 21 (A): HA 4.087 4.087 3.915 0.172 RESID 21 (A): C 177.689 177.689 180.011 -2.322 RESID 21 (A): CA 54.670 54.670 55.018 -0.348 RESID 21 (A): CB 17.987 17.987 18.055 -0.068 RESID 21 (A): H 7.864 7.864 7.989 -0.125 RESID 22 (L): N 119.357 119.357 119.352 0.005 RESID 22 (L): HA 4.177 4.177 3.996 0.181 RESID 22 (L): C 175.842 175.842 178.774 -2.932 RESID 22 (L): CA 57.057 57.057 57.994 -0.937 RESID 22 (L): CB 41.963 41.963 41.903 0.060 RESID 22 (L): H 7.901 7.901 7.974 -0.073 RESID 23 (R): N 120.416 120.416 119.705 0.711 RESID 23 (R): HA 4.151 4.151 3.897 0.254 RESID 23 (R): C 176.236 176.236 179.060 -2.824 RESID 23 (R): CA 58.534 58.534 59.959 -1.425 RESID 23 (R): CB 30.157 30.157 30.122 0.035 RESID 23 (R): H 7.890 7.890 8.028 -0.138 RESID 24 (I): N 121.088 121.088 119.332 1.756 RESID 24 (I): HA 3.877 3.877 3.589 0.288 RESID 24 (I): C 174.946 174.946 177.766 -2.820 RESID 24 (I): CA 63.614 63.614 65.338 -1.724 RESID 24 (I): CB 38.215 38.215 37.486 0.729 RESID 24 (I): H 8.254 8.254 8.230 0.024 RESID 25 (A): N 124.216 124.216 122.304 1.912 RESID 25 (A): HA 4.222 4.222 3.872 0.350 RESID 25 (A): C 176.883 176.883 180.011 -3.128 RESID 25 (A): CA 54.073 54.073 55.265 -1.192 RESID 25 (A): CB 18.477 18.477 18.134 0.343 RESID 25 (A): H 8.053 8.053 8.132 -0.079 RESID 26 (Q): N 118.617 118.617 115.811 2.806 RESID 26 (Q): HA 4.203 4.203 4.156 0.047 RESID 26 (Q): C 174.564 174.564 178.805 -4.241 RESID 26 (Q): CA 57.219 57.219 57.949 -0.730 RESID 26 (Q): CB 28.869 28.869 28.058 0.811 RESID 26 (Q): H 8.269 8.269 8.435 -0.167 RESID 27 (S): N 116.340 116.340 117.017 -0.677 RESID 27 (S): HA 4.350 4.350 4.257 0.093 RESID 27 (S): C 172.902 172.902 176.513 -3.611 RESID 27 (S): CA 59.941 59.941 61.916 -1.974 RESID 27 (S): CB 63.458 63.458 63.117 0.341 RESID 27 (S): H 8.195 8.195 8.157 0.038 RESID 28 (E): N 122.168 122.168 120.742 1.426 RESID 28 (E): HA 4.167 4.167 4.065 0.102 RESID 28 (E): C 174.568 174.568 178.212 -3.644 RESID 28 (E): CA 57.876 57.876 58.744 -0.868 RESID 28 (E): CB 29.960 29.960 29.554 0.406 RESID 28 (E): H 8.316 8.316 8.318 -0.002 RESID 29 (A): N 122.950 122.950 121.402 1.548 RESID 29 (A): HA 4.203 4.203 4.165 0.038 RESID 29 (A): C 176.938 176.938 179.145 -2.207 RESID 29 (A): CA 53.357 53.357 54.276 -0.920 RESID 29 (A): CB 18.853 18.853 18.913 -0.059 RESID 29 (A): H 8.029 8.029 8.018 0.011 RESID 30 (E): N 119.092 119.092 116.565 2.527 RESID 30 (E): HA 4.154 4.154 4.191 -0.037 RESID 30 (E): C 174.531 174.531 177.022 -2.491 RESID 30 (E): CA 57.089 57.089 56.857 0.232 RESID 30 (E): CB 29.941 29.941 30.301 -0.360 RESID 30 (E): H 8.104 8.104 7.771 0.333 RESID 31 (L): N 122.322 122.322 119.371 2.951 RESID 31 (L): HA 4.288 4.288 3.986 0.302 RESID 31 (L): C 176.006 176.006 176.292 -0.286 RESID 31 (L): CA 55.698 55.698 55.769 -0.071 RESID 31 (L): CB 42.118 42.118 41.027 1.091 RESID 31 (L): H 8.016 8.016 8.040 -0.024 RESID 32 (I): N 121.365 121.365 115.841 5.524 RESID 32 (I): HA 4.152 4.152 4.028 0.124 RESID 32 (I): CA 61.344 61.344 61.644 -0.299 RESID 32 (I): CB 38.529 38.529 37.502 1.027 RESID 32 (I): H 8.050 8.050 7.514 0.536 RESID 33 (S): N 120.203 120.203 117.051 3.152 RESID 33 (S): HA 4.409 4.409 4.409 -0.000 RESID 33 (S): CA 58.468 58.468 58.483 -0.015 RESID 33 (S): CB 64.021 64.021 61.827 2.195 RESID 33 (S): H 8.391 8.391 8.232 0.159 RESID 34 (D): N 123.136 123.136 123.216 -0.080 RESID 34 (D): HA 4.494 4.494 4.490 0.004 RESID 34 (D): C 175.121 175.121 177.427 -2.306 RESID 34 (D): CA 55.680 55.680 56.756 -1.076 RESID 34 (D): CB 40.678 40.678 41.329 -0.651 RESID 34 (D): H 8.629 8.629 8.234 0.395 RESID 35 (E): N 121.638 121.638 119.033 2.605 RESID 35 (E): HA 4.108 4.108 4.075 0.033 RESID 35 (E): C 174.886 174.886 178.297 -3.411 RESID 35 (E): CA 58.585 58.585 58.964 -0.379 RESID 35 (E): CB 29.533 29.533 28.956 0.577 RESID 35 (E): H 8.579 8.579 8.593 -0.014 RESID 36 (A): N 123.946 123.946 122.761 1.185 RESID 36 (A): HA 4.229 4.229 4.052 0.177 RESID 36 (A): C 177.012 177.012 179.872 -2.860 RESID 36 (A): CA 53.808 53.808 54.958 -1.150 RESID 36 (A): CB 18.545 18.545 18.198 0.346 RESID 36 (A): H 8.235 8.235 7.776 0.459 RESID 37 (Q): N 118.885 118.885 118.859 0.026 RESID 37 (Q): HA 4.126 4.126 3.948 0.178 RESID 37 (Q): C 174.897 174.897 178.694 -3.797 RESID 37 (Q): CA 57.401 57.401 58.872 -1.471 RESID 37 (Q): CB 28.781 28.781 28.144 0.637 RESID 37 (Q): H 8.295 8.295 7.878 0.417 RESID 38 (A): N 124.163 124.163 122.254 1.909 RESID 38 (A): HA 4.174 4.174 3.947 0.227 RESID 38 (A): CA 54.096 54.096 55.061 -0.965 RESID 38 (A): CB 18.456 18.456 18.156 0.300 RESID 38 (A): H 8.217 8.217 8.517 -0.300 RESID 39 (D): N 119.226 119.226 119.442 -0.216 RESID 39 (D): HA 4.476 4.476 4.361 0.115 RESID 39 (D): CA 55.844 55.844 57.025 -1.181 RESID 39 (D): CB 40.979 40.979 40.823 0.156 RESID 39 (D): H 8.145 8.145 7.743 0.402 RESID 40 (L): N 121.976 121.976 120.227 1.749 RESID 40 (L): HA 4.065 4.065 3.813 0.252 RESID 40 (L): CA 57.130 57.130 58.007 -0.877 RESID 40 (L): CB 41.962 41.962 41.680 0.282 RESID 40 (L): H 8.018 8.018 8.099 -0.081 RESID 41 (A): N 121.547 121.547 121.435 0.112 RESID 41 (A): HA 4.100 4.100 3.984 0.116 RESID 41 (A): CA 54.059 54.059 55.000 -0.941 RESID 41 (A): CB 18.196 18.196 18.259 -0.063 RESID 41 (A): H 8.076 8.076 7.893 0.183 RESID 42 (L): N 119.599 119.599 117.406 2.193 RESID 42 (L): HA 4.197 4.197 3.968 0.229 RESID 42 (L): CA 56.402 56.402 57.625 -1.223 RESID 42 (L): CB 42.026 42.026 41.827 0.199 RESID 42 (L): H 7.832 7.832 7.884 -0.052 RESID 43 (R): N 120.126 120.126 118.781 1.345 RESID 43 (R): HA 4.121 4.121 4.133 -0.012 RESID 43 (R): CA 57.678 57.678 59.041 -1.363 RESID 43 (R): CB 30.194 30.194 29.944 0.250 RESID 43 (R): H 8.047 8.047 8.190 -0.143 RESID 44 (R): N 120.206 120.206 119.262 0.944 RESID 44 (R): HA 4.239 4.239 4.176 0.063 RESID 44 (R): C 173.165 173.165 177.315 -4.150 RESID 44 (R): CA 57.111 57.111 58.052 -0.941 RESID 44 (R): CB 30.592 30.592 30.005 0.587 RESID 44 (R): H 8.206 8.206 8.354 -0.148 RESID 45 (S): N 116.312 116.312 115.399 0.913 RESID 45 (S): HA 4.369 4.369 4.412 -0.043 RESID 45 (S): C 170.903 170.903 175.869 -4.966 RESID 45 (S): CA 59.151 59.151 59.450 -0.299 RESID 45 (S): CB 63.539 63.539 63.209 0.331 RESID 45 (S): H 8.171 8.171 7.475 0.696 RESID 46 (L): N 123.524 123.524 121.488 2.036 RESID 46 (L): HA 4.290 4.290 4.179 0.111 RESID 46 (L): CA 55.719 55.719 56.222 -0.503 RESID 46 (L): CB 42.071 42.071 40.923 1.148 RESID 46 (L): H 8.168 8.168 7.512 0.656 RESID 47 (D): N 119.853 119.853 117.303 2.550 RESID 47 (D): HA 4.537 4.537 4.498 0.039 RESID 47 (D): C 173.143 173.143 176.551 -3.408 RESID 47 (D): CA 54.739 54.739 55.486 -0.747 RESID 47 (D): CB 40.937 40.937 41.475 -0.538 RESID 47 (D): H 8.154 8.154 7.707 0.447 RESID 48 (S): N 114.867 114.867 116.894 -2.027 RESID 48 (S): HA 4.340 4.340 4.069 0.271 RESID 48 (S): C 170.816 170.816 174.411 -3.595 RESID 48 (S): CA 58.345 58.345 56.932 1.413 RESID 48 (S): CB 63.835 63.835 62.101 1.734 RESID 48 (S): H 7.960 7.960 7.335 0.625 RESID 49 (Y): N 123.355 123.355 123.202 0.153 RESID 49 (Y): HA 4.735 4.735 4.522 0.213 RESID 49 (Y): CA 56.141 56.141 54.081 2.059 RESID 49 (Y): CB 38.144 38.144 36.681 1.463 RESID 49 (Y): H 8.102 8.102 6.438 1.664 RESID 50 (P): HA 4.427 4.427 4.502 -0.075 RESID 50 (P): C 173.908 173.908 176.582 -2.674 RESID 50 (P): CA 63.045 63.045 63.132 -0.087 RESID 50 (P): CB 31.892 31.892 31.810 0.082 RESID 51 (V): N 120.746 120.746 119.680 1.066 RESID 51 (V): HA 4.088 4.088 4.406 -0.318 RESID 51 (V): C 173.504 173.504 175.860 -2.356 RESID 51 (V): CA 62.302 62.302 61.037 1.265 RESID 51 (V): CB 32.866 32.866 32.853 0.013 RESID 51 (V): H 8.270 8.270 8.111 0.159 RESID 52 (S): N 119.837 119.837 119.008 0.829 RESID 52 (S): HA 4.429 4.429 4.454 -0.025 RESID 52 (S): C 171.799 171.799 174.197 -2.398 RESID 52 (S): CA 58.088 58.088 58.532 -0.444 RESID 52 (S): CB 63.948 63.948 63.264 0.685 RESID 52 (S): H 8.493 8.493 8.368 0.125 RESID 53 (K): N 123.948 123.948 124.568 -0.620 RESID 53 (K): HA 4.271 4.271 4.265 0.006 RESID 53 (K): C 173.547 173.547 175.715 -2.168 RESID 53 (K): CA 56.500 56.500 56.408 0.092 RESID 53 (K): CB 32.967 32.967 33.057 -0.090 RESID 53 (K): H 8.531 8.531 8.360 0.171 RESID 54 (N): N 119.853 119.853 119.373 0.480 RESID 54 (N): HA 4.699 4.699 4.422 0.277 RESID 54 (N): C 172.115 172.115 173.921 -1.806 RESID 54 (N): CA 53.212 53.212 53.933 -0.721 RESID 54 (N): CB 38.801 38.801 37.789 1.012 RESID 54 (N): H 8.532 8.532 8.801 -0.269 RESID 55 (D): N 121.271 121.271 119.098 2.173 RESID 55 (D): HA 4.574 4.574 4.700 -0.126 RESID 55 (D): C 174.105 174.105 177.550 -3.445 RESID 55 (D): CA 54.159 54.159 54.735 -0.576 RESID 55 (D): CB 41.040 41.040 41.626 -0.586 RESID 55 (D): H 8.297 8.297 8.235 0.062 RESID 56 (G): N 109.368 109.368 109.287 0.081 RESID 56 (G): C 171.941 171.941 174.487 -2.546 RESID 56 (G): CA 45.511 45.511 45.202 0.309 RESID 56 (G): H 8.497 8.497 8.647 -0.150 RESID 57 (T): N 113.628 113.628 114.348 -0.720 RESID 57 (T): HA 4.275 4.275 4.333 -0.058 RESID 57 (T): C 171.744 171.744 173.024 -1.280 RESID 57 (T): CA 62.240 62.240 61.047 1.193 RESID 57 (T): CB 69.941 69.941 69.731 0.210 RESID 57 (T): H 8.156 8.156 7.913 0.243 RESID 58 (R): N 124.521 124.521 124.605 -0.084 RESID 58 (R): HA 4.620 4.620 4.949 -0.329 RESID 58 (R): C 171.187 171.187 175.230 -4.043 RESID 58 (R): CA 53.969 53.969 54.288 -0.318 RESID 58 (R): CB 30.146 30.146 29.533 0.613 RESID 58 (R): H 8.322 8.322 8.223 0.099 RESID 59 (P): HA 4.382 4.382 4.391 -0.009 RESID 59 (P): CA 62.903 62.903 62.856 0.047 RESID 59 (P): CB 32.193 32.193 32.809 -0.616 RESID 60 (K): N 122.142 122.142 117.932 4.210 RESID 60 (K): HA 4.203 4.203 4.322 -0.119 RESID 60 (K): CA 56.328 56.328 56.483 -0.155 RESID 60 (K): CB 32.805 32.805 32.914 -0.109 RESID 60 (K): H 8.513 8.513 8.347 0.166 RESID 61 (M): N 122.695 122.695 120.040 2.655 RESID 61 (M): HA 4.598 4.598 4.655 -0.057 RESID 61 (M): C 173.077 173.077 175.911 -2.834 RESID 61 (M): CA 55.296 55.296 53.551 1.745 RESID 61 (M): CB 34.491 34.491 32.746 1.745 RESID 61 (M): H 8.446 8.446 7.932 0.514 RESID 62 (T): N 115.170 115.170 116.924 -1.754 RESID 62 (T): HA 4.620 4.620 4.521 0.099 RESID 62 (T): C 170.881 170.881 174.327 -3.446 RESID 62 (T): CA 59.858 59.858 59.823 0.035 RESID 62 (T): CB 68.752 68.752 69.036 -0.284 RESID 62 (T): H 8.437 8.437 8.401 0.036 RESID 63 (P): HA 4.274 4.274 4.030 0.244 RESID 63 (P): CA 65.374 65.374 65.821 -0.447 RESID 63 (P): CB 31.763 31.763 31.851 -0.088 RESID 64 (E): N 118.596 118.596 117.253 1.343 RESID 64 (E): HA 4.063 4.063 3.986 0.077 RESID 64 (E): CA 59.613 59.613 60.040 -0.427 RESID 64 (E): CB 29.017 29.017 29.279 -0.262 RESID 64 (E): H 8.813 8.813 8.757 0.056 RESID 65 (Q): N 121.250 121.250 118.542 2.708 RESID 65 (Q): HA 4.046 4.046 3.974 0.072 RESID 65 (Q): CA 58.116 58.116 59.064 -0.948 RESID 65 (Q): CB 28.711 28.711 28.587 0.124 RESID 65 (Q): H 7.964 7.964 7.948 0.016 RESID 66 (M): N 120.082 120.082 117.609 2.473 RESID 66 (M): HA 4.156 4.156 4.111 0.045 RESID 66 (M): CA 58.241 58.241 58.443 -0.202 RESID 66 (M): CB 32.558 32.558 31.452 1.106 RESID 66 (M): H 8.429 8.429 7.685 0.744 RESID 67 (A): N 122.222 122.222 122.767 -0.545 RESID 67 (A): HA 4.157 4.157 4.012 0.145 RESID 67 (A): CA 54.271 54.271 54.842 -0.571 RESID 67 (A): CB 18.279 18.279 18.047 0.232 RESID 67 (A): H 8.106 8.106 8.137 -0.031 RESID 68 (K): N 120.031 120.031 119.710 0.321 RESID 68 (K): HA 4.127 4.127 3.976 0.151 RESID 68 (K): CA 58.373 58.373 59.342 -0.969 RESID 68 (K): CB 32.604 32.604 32.096 0.508 RESID 68 (K): H 7.815 7.815 8.514 -0.699 RESID 69 (E): N 119.896 119.896 119.376 0.520 RESID 69 (E): HA 4.123 4.123 3.969 0.154 RESID 69 (E): CA 58.549 58.549 59.468 -0.918 RESID 69 (E): CB 29.410 29.410 29.500 -0.090 RESID 69 (E): H 8.149 8.149 8.619 -0.470 RESID 70 (M): N 119.261 119.261 118.799 0.462 RESID 70 (M): HA 4.434 4.434 4.134 0.300 RESID 70 (M): C 174.607 174.607 178.838 -4.231 RESID 70 (M): CA 56.884 56.884 58.199 -1.315 RESID 70 (M): CB 32.159 32.159 31.630 0.529 RESID 70 (M): H 8.215 8.215 8.048 0.167 RESID 71 (S): N 115.618 115.618 116.301 -0.683 RESID 71 (S): HA 4.265 4.265 4.135 0.130 RESID 71 (S): CA 60.463 60.463 61.340 -0.877 RESID 71 (S): CB 63.135 63.135 63.030 0.105 RESID 71 (S): H 8.161 8.161 8.563 -0.402 RESID 72 (E): N 122.328 122.328 119.444 2.884 RESID 72 (E): HA 4.113 4.113 4.202 -0.089 RESID 72 (E): CA 58.116 58.116 58.254 -0.138 RESID 72 (E): CB 29.427 29.427 29.595 -0.168 RESID 72 (E): H 8.247 8.247 7.832 0.415 RESID 73 (F): N 120.564 120.564 119.385 1.179 RESID 73 (F): HA 4.400 4.400 4.215 0.185 RESID 73 (F): CA 59.497 59.497 60.837 -1.340 RESID 73 (F): CB 39.182 39.182 39.757 -0.575 RESID 73 (F): H 8.126 8.126 8.013 0.113 RESID 74 (L): N 120.761 120.761 116.206 4.555 RESID 74 (L): HA 4.152 4.152 4.214 -0.062 RESID 74 (L): CA 55.890 55.890 56.349 -0.459 RESID 74 (L): CB 42.106 42.106 42.026 0.080 RESID 74 (L): H 8.127 8.127 8.153 -0.026 RESID 75 (S): N 115.178 115.178 113.590 1.588 RESID 75 (S): HA 4.357 4.357 4.536 -0.179 RESID 75 (S): CA 58.921 58.921 56.806 2.115 RESID 75 (S): CB 63.534 63.534 63.694 -0.160 RESID 75 (S): H 8.003 8.003 7.192 0.811 RESID 76 (R): N 122.367 122.367 126.269 -3.902 RESID 76 (R): HA 4.314 4.314 4.010 0.304 RESID 76 (R): CA 56.406 56.406 56.807 -0.401 RESID 76 (R): CB 30.832 30.832 30.011 0.821 RESID 76 (R): H 7.985 7.985 8.513 -0.528 RESID 77 (G): N 109.723 109.723 108.835 0.888 RESID 77 (G): CA 44.400 44.400 44.562 -0.162 RESID 77 (G): H 8.151 8.151 7.585 0.566 RESID 78 (P): HA 4.365 4.365 4.459 -0.094 RESID 78 (P): C 173.976 173.976 176.317 -2.341 RESID 78 (P): CA 63.226 63.226 63.157 0.069 RESID 78 (P): CB 32.028 32.028 30.815 1.213 N HA C CA CB H RESID 8 (Q): 2.896 0.006 -3.449 -0.567 0.660 -0.193 RESID 9 (A): -0.042 -0.198 -2.222 -0.094 -0.197 0.576 RESID 10 (V): 1.521 0.165 -2.851 -0.159 0.229 0.031 RESID 11 (L): 1.361 0.246 -1.273 -0.650 -0.081 -0.858 RESID 12 (E): 2.273 0.220 -3.370 -0.707 0.293 0.203 RESID 13 (Q): 0.559 -0.169 -3.687 -0.290 -0.506 -0.385 RESID 14 (E): -1.036 0.026 -2.496 -0.042 0.287 0.064 RESID 15 (R): 0.757 -0.086 -2.445 0.423 -0.065 -0.429 RESID 16 (R): 0.193 0.038 -1.518 -0.297 -0.092 0.066 RESID 17 (D): 1.710 0.086 -2.422 -0.364 -0.968 0.617 RESID 18 (R): 2.846 0.077 -3.147 0.733 0.376 0.176 RESID 19 (E): -0.004 -0.014 -6.143 -0.233 -0.070 -0.026 RESID 20 (L): 0.763 0.203 -4.072 -0.341 0.531 -0.115 RESID 21 (A): -0.459 0.172 -2.322 -0.348 -0.068 -0.125 RESID 22 (L): 0.005 0.181 -2.932 -0.937 0.060 -0.073 RESID 23 (R): 0.711 0.254 -2.824 -1.425 0.035 -0.138 RESID 24 (I): 1.756 0.288 -2.820 -1.724 0.729 0.024 RESID 25 (A): 1.912 0.350 -3.128 -1.192 0.343 -0.079 RESID 26 (Q): 2.806 0.047 -4.241 -0.730 0.811 -0.167 RESID 27 (S): -0.677 0.093 -3.611 -1.974 0.341 0.038 RESID 28 (E): 1.426 0.102 -3.644 -0.868 0.406 -0.002 RESID 29 (A): 1.548 0.038 -2.207 -0.920 -0.059 0.011 RESID 30 (E): 2.527 -0.037 -2.491 0.232 -0.360 0.333 RESID 31 (L): 2.951 0.302 -0.286 -0.071 1.091 -0.024 RESID 32 (I): 5.524 0.124 ----- -0.299 1.027 0.536 RESID 33 (S): 3.152 -0.000 ----- -0.015 2.195 0.159 RESID 34 (D): -0.080 0.004 -2.306 -1.076 -0.651 0.395 RESID 35 (E): 2.605 0.033 -3.411 -0.379 0.577 -0.014 RESID 36 (A): 1.185 0.177 -2.860 -1.150 0.346 0.459 RESID 37 (Q): 0.026 0.178 -3.797 -1.471 0.637 0.417 RESID 38 (A): 1.909 0.227 ----- -0.965 0.300 -0.300 RESID 39 (D): -0.216 0.115 ----- -1.181 0.156 0.402 RESID 40 (L): 1.749 0.252 ----- -0.877 0.282 -0.081 RESID 41 (A): 0.112 0.116 ----- -0.941 -0.063 0.183 RESID 42 (L): 2.193 0.229 ----- -1.223 0.199 -0.052 RESID 43 (R): 1.345 -0.012 ----- -1.363 0.250 -0.143 RESID 44 (R): 0.944 0.063 -4.150 -0.941 0.587 -0.148 RESID 45 (S): 0.913 -0.043 -4.966 -0.299 0.331 0.696 RESID 46 (L): 2.036 0.111 ----- -0.503 1.148 0.656 RESID 47 (D): 2.550 0.039 -3.408 -0.747 -0.538 0.447 RESID 48 (S): -2.027 0.271 -3.595 1.413 1.734 0.625 RESID 49 (Y): 0.153 0.213 ----- 2.059 1.463 1.664 RESID 50 (P): ----- -0.075 -2.674 -0.087 0.082 ----- RESID 51 (V): 1.066 -0.318 -2.356 1.265 0.013 0.159 RESID 52 (S): 0.829 -0.025 -2.398 -0.444 0.685 0.125 RESID 53 (K): -0.620 0.006 -2.168 0.092 -0.090 0.171 RESID 54 (N): 0.480 0.277 -1.806 -0.721 1.012 -0.269 RESID 55 (D): 2.173 -0.126 -3.445 -0.576 -0.586 0.062 RESID 56 (G): 0.081 ----- -2.546 0.309 ----- -0.150 RESID 57 (T): -0.720 -0.058 -1.280 1.193 0.210 0.243 RESID 58 (R): -0.084 -0.329 -4.043 -0.318 0.613 0.099 RESID 59 (P): ----- -0.009 ----- 0.047 -0.616 ----- RESID 60 (K): 4.210 -0.119 ----- -0.155 -0.109 0.166 RESID 61 (M): 2.655 -0.057 -2.834 1.745 1.745 0.514 RESID 62 (T): -1.754 0.099 -3.446 0.035 -0.284 0.036 RESID 63 (P): ----- 0.244 ----- -0.447 -0.088 ----- RESID 64 (E): 1.343 0.077 ----- -0.427 -0.262 0.056 RESID 65 (Q): 2.708 0.072 ----- -0.948 0.124 0.016 RESID 66 (M): 2.473 0.045 ----- -0.202 1.106 0.744 RESID 67 (A): -0.545 0.145 ----- -0.571 0.232 -0.031 RESID 68 (K): 0.321 0.151 ----- -0.969 0.508 -0.699 RESID 69 (E): 0.520 0.154 ----- -0.918 -0.090 -0.470 RESID 70 (M): 0.462 0.300 -4.231 -1.315 0.529 0.167 RESID 71 (S): -0.683 0.130 ----- -0.877 0.105 -0.402 RESID 72 (E): 2.884 -0.089 ----- -0.138 -0.168 0.415 RESID 73 (F): 1.179 0.185 ----- -1.340 -0.575 0.113 RESID 74 (L): 4.555 -0.062 ----- -0.459 0.080 -0.026 RESID 75 (S): 1.588 -0.179 ----- 2.115 -0.160 0.811 RESID 76 (R): -3.902 0.304 ----- -0.401 0.821 -0.528 RESID 77 (G): 0.888 ----- ----- -0.162 ----- 0.566 RESID 78 (P): ----- -0.094 -2.341 0.069 1.213 ----- DATA CS_STAT_INFO N RMS: 1.910 ppm Count: 68 Average Difference: -1.075 +/- 1.590 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 74 Average Difference: -0.089 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 3.138 ppm Count: 46 Average Difference: 2.973 +/- 1.014 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 72 Average Difference: 0.396 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 0.661 ppm Count: 70 Average Difference: -0.291 +/- 0.598 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 68 Average Difference: -0.102 +/- 0.395 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 121.317 -1.034 RESID 7 (Q): HA 4.135 4.135 4.083 0.052 RESID 7 (Q): C 174.902 174.902 177.953 -3.051 RESID 7 (Q): CA 57.318 57.318 58.636 -1.318 RESID 7 (Q): CB 28.700 28.700 28.035 0.666 RESID 7 (Q): H 8.340 8.340 8.751 -0.411 RESID 8 (Q): N 120.710 120.710 117.756 2.954 RESID 8 (Q): HA 4.047 4.047 4.055 -0.008 RESID 8 (Q): C 174.564 174.564 178.595 -4.031 RESID 8 (Q): CA 58.101 58.101 58.929 -0.828 RESID 8 (Q): CB 28.494 28.494 27.448 1.046 RESID 8 (Q): H 8.434 8.434 8.762 -0.328 RESID 9 (A): N 122.740 122.740 122.205 0.535 RESID 9 (A): HA 4.193 4.193 4.170 0.023 RESID 9 (A): C 177.504 177.504 179.612 -2.108 RESID 9 (A): CA 54.582 54.582 54.853 -0.271 RESID 9 (A): CB 18.131 18.131 18.070 0.061 RESID 9 (A): H 8.144 8.144 7.873 0.271 RESID 10 (V): N 120.344 120.344 119.283 1.061 RESID 10 (V): HA 3.795 3.795 3.654 0.141 RESID 10 (V): C 175.143 175.143 177.856 -2.713 RESID 10 (V): CA 65.426 65.426 65.917 -0.491 RESID 10 (V): CB 32.068 32.068 31.934 0.134 RESID 10 (V): H 7.854 7.854 7.850 0.004 RESID 11 (L): N 121.896 121.896 120.483 1.413 RESID 11 (L): HA 4.135 4.135 4.214 -0.079 RESID 11 (L): C 177.143 177.143 179.224 -2.081 RESID 11 (L): CA 57.690 57.690 58.122 -0.432 RESID 11 (L): CB 41.643 41.643 41.362 0.281 RESID 11 (L): H 7.936 7.936 8.776 -0.840 RESID 12 (E): N 120.197 120.197 117.843 2.354 RESID 12 (E): HA 4.140 4.140 3.849 0.291 RESID 12 (E): C 175.602 175.602 179.260 -3.658 RESID 12 (E): CA 58.506 58.506 59.746 -1.240 RESID 12 (E): CB 29.257 29.257 29.031 0.226 RESID 12 (E): H 8.310 8.310 7.967 0.343 RESID 13 (Q): N 120.843 120.843 119.080 1.763 RESID 13 (Q): HA 3.918 3.918 3.994 -0.076 RESID 13 (Q): C 174.656 174.656 178.424 -3.768 RESID 13 (Q): CA 58.421 58.421 58.735 -0.314 RESID 13 (Q): CB 28.104 28.104 28.405 -0.301 RESID 13 (Q): H 8.073 8.073 8.327 -0.254 RESID 14 (E): N 119.589 119.589 119.986 -0.397 RESID 14 (E): HA 4.098 4.098 3.949 0.149 RESID 14 (E): C 176.412 176.412 179.102 -2.690 RESID 14 (E): CA 59.276 59.276 59.587 -0.311 RESID 14 (E): CB 29.319 29.319 29.444 -0.125 RESID 14 (E): H 8.340 8.340 8.204 0.136 RESID 15 (R): N 120.353 120.353 118.942 1.411 RESID 15 (R): HA 3.980 3.980 3.957 0.023 RESID 15 (R): C 175.896 175.896 178.939 -3.043 RESID 15 (R): CA 59.503 59.503 59.212 0.291 RESID 15 (R): CB 29.834 29.834 29.637 0.198 RESID 15 (R): H 7.995 7.995 8.641 -0.646 RESID 16 (R): N 120.490 120.490 118.977 1.513 RESID 16 (R): HA 4.034 4.034 4.222 -0.188 RESID 16 (R): C 176.476 176.476 178.641 -2.165 RESID 16 (R): CA 59.368 59.368 59.560 -0.192 RESID 16 (R): CB 29.832 29.832 30.055 -0.223 RESID 16 (R): H 8.169 8.169 8.322 -0.153 RESID 17 (D): N 120.965 120.965 119.373 1.592 RESID 17 (D): HA 4.439 4.439 4.308 0.131 RESID 17 (D): C 176.291 176.291 178.750 -2.459 RESID 17 (D): CA 57.252 57.252 57.299 -0.047 RESID 17 (D): CB 39.909 39.909 40.686 -0.777 RESID 17 (D): H 8.684 8.684 8.326 0.358 RESID 18 (R): N 122.128 122.128 118.724 3.404 RESID 18 (R): HA 4.131 4.131 3.961 0.170 RESID 18 (R): C 175.897 175.897 178.753 -2.856 RESID 18 (R): CA 59.153 59.153 59.637 -0.484 RESID 18 (R): CB 30.127 30.127 30.287 -0.160 RESID 18 (R): H 8.183 8.183 8.365 -0.182 RESID 19 (E): N 120.044 120.044 120.229 -0.185 RESID 19 (E): HA 4.017 4.017 3.930 0.087 RESID 19 (E): C 172.902 172.902 179.191 -6.289 RESID 19 (E): CA 59.189 59.189 59.582 -0.393 RESID 19 (E): CB 29.304 29.304 29.449 -0.145 RESID 19 (E): H 8.207 8.207 8.104 0.103 RESID 20 (L): N 121.172 121.172 119.893 1.279 RESID 20 (L): HA 4.132 4.132 3.937 0.195 RESID 20 (L): C 174.935 174.935 179.002 -4.067 RESID 20 (L): CA 57.876 57.876 58.194 -0.319 RESID 20 (L): CB 41.670 41.670 41.107 0.563 RESID 20 (L): H 8.102 8.102 8.259 -0.157 RESID 21 (A): N 120.754 120.754 121.159 -0.405 RESID 21 (A): HA 4.087 4.087 3.867 0.220 RESID 21 (A): C 177.689 177.689 179.722 -2.033 RESID 21 (A): CA 54.670 54.670 55.045 -0.375 RESID 21 (A): CB 17.987 17.987 18.262 -0.275 RESID 21 (A): H 7.864 7.864 8.012 -0.148 RESID 22 (L): N 119.357 119.357 119.465 -0.108 RESID 22 (L): HA 4.177 4.177 3.967 0.210 RESID 22 (L): C 175.842 175.842 178.774 -2.932 RESID 22 (L): CA 57.057 57.057 58.144 -1.087 RESID 22 (L): CB 41.963 41.963 41.867 0.096 RESID 22 (L): H 7.901 7.901 8.361 -0.460 RESID 23 (R): N 120.416 120.416 119.495 0.921 RESID 23 (R): HA 4.151 4.151 3.892 0.259 RESID 23 (R): C 176.236 176.236 179.046 -2.810 RESID 23 (R): CA 58.534 58.534 59.913 -1.379 RESID 23 (R): CB 30.157 30.157 30.112 0.045 RESID 23 (R): H 7.890 7.890 7.974 -0.084 RESID 24 (I): N 121.088 121.088 119.266 1.822 RESID 24 (I): HA 3.877 3.877 3.600 0.277 RESID 24 (I): C 174.946 174.946 177.687 -2.741 RESID 24 (I): CA 63.614 63.614 64.885 -1.271 RESID 24 (I): CB 38.215 38.215 37.381 0.834 RESID 24 (I): H 8.254 8.254 8.165 0.089 RESID 25 (A): N 124.216 124.216 122.262 1.954 RESID 25 (A): HA 4.222 4.222 3.870 0.352 RESID 25 (A): C 176.883 176.883 180.018 -3.135 RESID 25 (A): CA 54.073 54.073 55.242 -1.169 RESID 25 (A): CB 18.477 18.477 18.146 0.331 RESID 25 (A): H 8.053 8.053 8.140 -0.087 RESID 26 (Q): N 118.617 118.617 115.967 2.650 RESID 26 (Q): HA 4.203 4.203 4.139 0.064 RESID 26 (Q): C 174.564 174.564 178.774 -4.210 RESID 26 (Q): CA 57.219 57.219 58.002 -0.783 RESID 26 (Q): CB 28.869 28.869 28.051 0.818 RESID 26 (Q): H 8.269 8.269 8.455 -0.186 RESID 27 (S): N 116.340 116.340 116.882 -0.542 RESID 27 (S): HA 4.350 4.350 4.266 0.084 RESID 27 (S): C 172.902 172.902 176.375 -3.473 RESID 27 (S): CA 59.941 59.941 61.073 -1.132 RESID 27 (S): CB 63.458 63.458 62.915 0.543 RESID 27 (S): H 8.195 8.195 8.180 0.015 RESID 28 (E): N 122.168 122.168 121.413 0.755 RESID 28 (E): HA 4.167 4.167 4.033 0.134 RESID 28 (E): C 174.568 174.568 178.941 -4.373 RESID 28 (E): CA 57.876 57.876 58.943 -1.067 RESID 28 (E): CB 29.960 29.960 29.442 0.518 RESID 28 (E): H 8.316 8.316 8.431 -0.115 RESID 29 (A): N 122.950 122.950 122.181 0.769 RESID 29 (A): HA 4.203 4.203 4.135 0.068 RESID 29 (A): C 176.938 176.938 179.230 -2.292 RESID 29 (A): CA 53.357 53.357 54.391 -1.034 RESID 29 (A): CB 18.853 18.853 18.965 -0.112 RESID 29 (A): H 8.029 8.029 8.078 -0.049 RESID 30 (E): N 119.092 119.092 116.665 2.427 RESID 30 (E): HA 4.154 4.154 4.194 -0.040 RESID 30 (E): C 174.531 174.531 177.136 -2.605 RESID 30 (E): CA 57.089 57.089 56.747 0.342 RESID 30 (E): CB 29.941 29.941 30.376 -0.435 RESID 30 (E): H 8.104 8.104 7.758 0.346 RESID 31 (L): N 122.322 122.322 119.393 2.929 RESID 31 (L): HA 4.288 4.288 4.012 0.276 RESID 31 (L): C 176.006 176.006 175.994 0.012 RESID 31 (L): CA 55.698 55.698 55.842 -0.144 RESID 31 (L): CB 42.118 42.118 40.815 1.304 RESID 31 (L): H 8.016 8.016 8.322 -0.306 RESID 32 (I): N 121.365 121.365 116.298 5.067 RESID 32 (I): HA 4.152 4.152 4.058 0.094 RESID 32 (I): CA 61.344 61.344 61.370 -0.026 RESID 32 (I): CB 38.529 38.529 37.629 0.900 RESID 32 (I): H 8.050 8.050 7.584 0.466 RESID 33 (S): N 120.203 120.203 116.299 3.904 RESID 33 (S): HA 4.409 4.409 4.314 0.096 RESID 33 (S): CA 58.468 58.468 57.908 0.560 RESID 33 (S): CB 64.021 64.021 61.850 2.171 RESID 33 (S): H 8.391 8.391 8.095 0.296 RESID 34 (D): N 123.136 123.136 124.138 -1.002 RESID 34 (D): HA 4.494 4.494 4.184 0.310 RESID 34 (D): C 175.121 175.121 177.663 -2.542 RESID 34 (D): CA 55.680 55.680 57.011 -1.331 RESID 34 (D): CB 40.678 40.678 41.023 -0.345 RESID 34 (D): H 8.629 8.629 8.814 -0.185 RESID 35 (E): N 121.638 121.638 120.085 1.553 RESID 35 (E): HA 4.108 4.108 3.910 0.198 RESID 35 (E): C 174.886 174.886 178.173 -3.287 RESID 35 (E): CA 58.585 58.585 59.507 -0.922 RESID 35 (E): CB 29.533 29.533 29.509 0.024 RESID 35 (E): H 8.579 8.579 8.568 0.011 RESID 36 (A): N 123.946 123.946 122.093 1.853 RESID 36 (A): HA 4.229 4.229 3.942 0.287 RESID 36 (A): C 177.012 177.012 179.950 -2.938 RESID 36 (A): CA 53.808 53.808 55.297 -1.489 RESID 36 (A): CB 18.545 18.545 18.160 0.385 RESID 36 (A): H 8.235 8.235 7.812 0.423 RESID 37 (Q): N 118.885 118.885 118.408 0.477 RESID 37 (Q): HA 4.126 4.126 3.911 0.215 RESID 37 (Q): C 174.897 174.897 178.656 -3.759 RESID 37 (Q): CA 57.401 57.401 58.413 -1.012 RESID 37 (Q): CB 28.781 28.781 27.915 0.866 RESID 37 (Q): H 8.295 8.295 7.735 0.560 RESID 38 (A): N 124.163 124.163 122.094 2.069 RESID 38 (A): HA 4.174 4.174 3.970 0.204 RESID 38 (A): CA 54.096 54.096 55.146 -1.050 RESID 38 (A): CB 18.456 18.456 18.211 0.245 RESID 38 (A): H 8.217 8.217 8.597 -0.380 RESID 39 (D): N 119.226 119.226 120.281 -1.055 RESID 39 (D): HA 4.476 4.476 4.449 0.027 RESID 39 (D): CA 55.844 55.844 57.352 -1.508 RESID 39 (D): CB 40.979 40.979 40.428 0.551 RESID 39 (D): H 8.145 8.145 8.029 0.116 RESID 40 (L): N 121.976 121.976 120.139 1.837 RESID 40 (L): HA 4.065 4.065 4.001 0.064 RESID 40 (L): CA 57.130 57.130 57.811 -0.681 RESID 40 (L): CB 41.962 41.962 41.554 0.408 RESID 40 (L): H 8.018 8.018 8.590 -0.572 RESID 41 (A): N 121.547 121.547 122.444 -0.897 RESID 41 (A): HA 4.100 4.100 4.129 -0.029 RESID 41 (A): CA 54.059 54.059 55.202 -1.143 RESID 41 (A): CB 18.196 18.196 18.495 -0.299 RESID 41 (A): H 8.076 8.076 8.203 -0.127 RESID 42 (L): N 119.599 119.599 117.338 2.261 RESID 42 (L): HA 4.197 4.197 4.131 0.066 RESID 42 (L): CA 56.402 56.402 57.670 -1.268 RESID 42 (L): CB 42.026 42.026 41.571 0.455 RESID 42 (L): H 7.832 7.832 7.950 -0.118 RESID 43 (R): N 120.126 120.126 117.750 2.376 RESID 43 (R): HA 4.121 4.121 4.151 -0.030 RESID 43 (R): CA 57.678 57.678 58.026 -0.348 RESID 43 (R): CB 30.194 30.194 30.547 -0.353 RESID 43 (R): H 8.047 8.047 8.196 -0.149 RESID 44 (R): N 120.206 120.206 118.491 1.715 RESID 44 (R): HA 4.239 4.239 4.197 0.042 RESID 44 (R): C 173.165 173.165 176.919 -3.754 RESID 44 (R): CA 57.111 57.111 57.798 -0.687 RESID 44 (R): CB 30.592 30.592 30.530 0.062 RESID 44 (R): H 8.206 8.206 7.717 0.489 RESID 45 (S): N 116.312 116.312 115.381 0.931 RESID 45 (S): HA 4.369 4.369 4.408 -0.039 RESID 45 (S): C 170.903 170.903 175.062 -4.159 RESID 45 (S): CA 59.151 59.151 58.441 0.709 RESID 45 (S): CB 63.539 63.539 63.816 -0.277 RESID 45 (S): H 8.171 8.171 7.695 0.476 RESID 46 (L): N 123.524 123.524 127.129 -3.605 RESID 46 (L): HA 4.290 4.290 4.442 -0.152 RESID 46 (L): CA 55.719 55.719 55.319 0.401 RESID 46 (L): CB 42.071 42.071 42.045 0.025 RESID 46 (L): H 8.168 8.168 8.802 -0.634 RESID 47 (D): N 119.853 119.853 118.329 1.524 RESID 47 (D): HA 4.537 4.537 4.559 -0.022 RESID 47 (D): C 173.143 173.143 176.276 -3.133 RESID 47 (D): CA 54.739 54.739 54.798 -0.059 RESID 47 (D): CB 40.937 40.937 40.044 0.893 RESID 47 (D): H 8.154 8.154 7.879 0.275 RESID 48 (S): N 114.867 114.867 115.186 -0.319 RESID 48 (S): HA 4.340 4.340 4.500 -0.160 RESID 48 (S): C 170.816 170.816 175.061 -4.245 RESID 48 (S): CA 58.345 58.345 58.975 -0.630 RESID 48 (S): CB 63.835 63.835 64.571 -0.736 RESID 48 (S): H 7.960 7.960 7.987 -0.027 RESID 49 (Y): N 123.355 123.355 122.656 0.699 RESID 49 (Y): HA 4.735 4.735 4.491 0.244 RESID 49 (Y): CA 56.141 56.141 57.260 -1.119 RESID 49 (Y): CB 38.144 38.144 37.554 0.590 RESID 49 (Y): H 8.102 8.102 7.677 0.425 RESID 50 (P): HA 4.427 4.427 4.278 0.149 RESID 50 (P): C 173.908 173.908 176.119 -2.211 RESID 50 (P): CA 63.045 63.045 63.054 -0.009 RESID 50 (P): CB 31.892 31.892 32.214 -0.322 RESID 51 (V): N 120.746 120.746 120.629 0.117 RESID 51 (V): HA 4.088 4.088 4.169 -0.081 RESID 51 (V): C 173.504 173.504 175.851 -2.347 RESID 51 (V): CA 62.302 62.302 62.307 -0.005 RESID 51 (V): CB 32.866 32.866 31.413 1.453 RESID 51 (V): H 8.270 8.270 8.219 0.051 RESID 52 (S): N 119.837 119.837 123.599 -3.762 RESID 52 (S): HA 4.429 4.429 4.646 -0.217 RESID 52 (S): C 171.799 171.799 174.214 -2.415 RESID 52 (S): CA 58.088 58.088 57.365 0.723 RESID 52 (S): CB 63.948 63.948 63.832 0.116 RESID 52 (S): H 8.493 8.493 8.543 -0.050 RESID 53 (K): N 123.948 123.948 127.032 -3.084 RESID 53 (K): HA 4.271 4.271 4.290 -0.019 RESID 53 (K): C 173.547 173.547 176.598 -3.051 RESID 53 (K): CA 56.500 56.500 56.084 0.416 RESID 53 (K): CB 32.967 32.967 33.163 -0.196 RESID 53 (K): H 8.531 8.531 8.429 0.102 RESID 54 (N): N 119.853 119.853 117.993 1.860 RESID 54 (N): HA 4.699 4.699 4.403 0.296 RESID 54 (N): C 172.115 172.115 175.703 -3.588 RESID 54 (N): CA 53.212 53.212 54.056 -0.844 RESID 54 (N): CB 38.801 38.801 37.741 1.060 RESID 54 (N): H 8.532 8.532 8.755 -0.223 RESID 55 (D): N 121.271 121.271 117.412 3.859 RESID 55 (D): HA 4.574 4.574 4.445 0.129 RESID 55 (D): C 174.105 174.105 177.082 -2.977 RESID 55 (D): CA 54.159 54.159 55.528 -1.369 RESID 55 (D): CB 41.040 41.040 40.858 0.181 RESID 55 (D): H 8.297 8.297 7.999 0.298 RESID 56 (G): N 109.368 109.368 107.364 2.004 RESID 56 (G): C 171.941 171.941 174.475 -2.534 RESID 56 (G): CA 45.511 45.511 44.877 0.634 RESID 56 (G): H 8.497 8.497 8.393 0.104 RESID 57 (T): N 113.628 113.628 113.479 0.149 RESID 57 (T): HA 4.275 4.275 3.924 0.351 RESID 57 (T): C 171.744 171.744 173.926 -2.182 RESID 57 (T): CA 62.240 62.240 63.535 -1.295 RESID 57 (T): CB 69.941 69.941 68.342 1.599 RESID 57 (T): H 8.156 8.156 7.947 0.209 RESID 58 (R): N 124.521 124.521 125.345 -0.824 RESID 58 (R): HA 4.620 4.620 4.633 -0.013 RESID 58 (R): C 171.187 171.187 175.215 -4.028 RESID 58 (R): CA 53.969 53.969 53.743 0.226 RESID 58 (R): CB 30.146 30.146 30.862 -0.716 RESID 58 (R): H 8.322 8.322 8.358 -0.036 RESID 59 (P): HA 4.382 4.382 4.408 -0.026 RESID 59 (P): CA 62.903 62.903 62.609 0.294 RESID 59 (P): CB 32.193 32.193 32.481 -0.288 RESID 60 (K): N 122.142 122.142 119.482 2.660 RESID 60 (K): HA 4.203 4.203 4.459 -0.256 RESID 60 (K): CA 56.328 56.328 56.174 0.154 RESID 60 (K): CB 32.805 32.805 34.135 -1.330 RESID 60 (K): H 8.513 8.513 8.250 0.263 RESID 61 (M): N 122.695 122.695 126.359 -3.664 RESID 61 (M): HA 4.598 4.598 4.702 -0.104 RESID 61 (M): C 173.077 173.077 176.672 -3.595 RESID 61 (M): CA 55.296 55.296 55.046 0.250 RESID 61 (M): CB 34.491 34.491 32.795 1.696 RESID 61 (M): H 8.446 8.446 8.584 -0.138 RESID 62 (T): N 115.170 115.170 118.635 -3.465 RESID 62 (T): HA 4.620 4.620 4.632 -0.012 RESID 62 (T): C 170.881 170.881 173.839 -2.958 RESID 62 (T): CA 59.858 59.858 60.363 -0.505 RESID 62 (T): CB 68.752 68.752 69.755 -1.003 RESID 62 (T): H 8.437 8.437 8.844 -0.407 RESID 63 (P): HA 4.274 4.274 4.110 0.164 RESID 63 (P): CA 65.374 65.374 65.800 -0.426 RESID 63 (P): CB 31.763 31.763 31.695 0.068 RESID 64 (E): N 118.596 118.596 117.477 1.119 RESID 64 (E): HA 4.063 4.063 3.996 0.067 RESID 64 (E): CA 59.613 59.613 59.479 0.134 RESID 64 (E): CB 29.017 29.017 29.204 -0.187 RESID 64 (E): H 8.813 8.813 8.098 0.715 RESID 65 (Q): N 121.250 121.250 118.678 2.572 RESID 65 (Q): HA 4.046 4.046 3.948 0.098 RESID 65 (Q): CA 58.116 58.116 58.947 -0.831 RESID 65 (Q): CB 28.711 28.711 28.688 0.023 RESID 65 (Q): H 7.964 7.964 7.514 0.450 RESID 66 (M): N 120.082 120.082 117.549 2.533 RESID 66 (M): HA 4.156 4.156 4.142 0.014 RESID 66 (M): CA 58.241 58.241 58.958 -0.717 RESID 66 (M): CB 32.558 32.558 31.946 0.612 RESID 66 (M): H 8.429 8.429 7.810 0.619 RESID 67 (A): N 122.222 122.222 123.250 -1.028 RESID 67 (A): HA 4.157 4.157 3.845 0.312 RESID 67 (A): CA 54.271 54.271 55.412 -1.141 RESID 67 (A): CB 18.279 18.279 18.009 0.270 RESID 67 (A): H 8.106 8.106 8.381 -0.275 RESID 68 (K): N 120.031 120.031 118.729 1.302 RESID 68 (K): HA 4.127 4.127 3.988 0.139 RESID 68 (K): CA 58.373 58.373 59.323 -0.950 RESID 68 (K): CB 32.604 32.604 32.305 0.299 RESID 68 (K): H 7.815 7.815 8.060 -0.245 RESID 69 (E): N 119.896 119.896 119.256 0.640 RESID 69 (E): HA 4.123 4.123 4.009 0.114 RESID 69 (E): CA 58.549 58.549 59.423 -0.874 RESID 69 (E): CB 29.410 29.410 29.352 0.058 RESID 69 (E): H 8.149 8.149 8.312 -0.163 RESID 70 (M): N 119.261 119.261 118.907 0.354 RESID 70 (M): HA 4.434 4.434 4.173 0.261 RESID 70 (M): C 174.607 174.607 178.844 -4.237 RESID 70 (M): CA 56.884 56.884 57.888 -1.004 RESID 70 (M): CB 32.159 32.159 31.863 0.296 RESID 70 (M): H 8.215 8.215 8.921 -0.706 RESID 71 (S): N 115.618 115.618 114.198 1.420 RESID 71 (S): HA 4.265 4.265 4.177 0.088 RESID 71 (S): CA 60.463 60.463 61.307 -0.844 RESID 71 (S): CB 63.135 63.135 62.640 0.495 RESID 71 (S): H 8.161 8.161 8.122 0.039 RESID 72 (E): N 122.328 122.328 120.559 1.769 RESID 72 (E): HA 4.113 4.113 4.155 -0.042 RESID 72 (E): CA 58.116 58.116 58.760 -0.644 RESID 72 (E): CB 29.427 29.427 29.994 -0.567 RESID 72 (E): H 8.247 8.247 7.857 0.390 RESID 73 (F): N 120.564 120.564 119.892 0.672 RESID 73 (F): HA 4.400 4.400 4.269 0.131 RESID 73 (F): CA 59.497 59.497 61.425 -1.927 RESID 73 (F): CB 39.182 39.182 39.787 -0.605 RESID 73 (F): H 8.126 8.126 8.247 -0.121 RESID 74 (L): N 120.761 120.761 116.576 4.185 RESID 74 (L): HA 4.152 4.152 4.288 -0.136 RESID 74 (L): CA 55.890 55.890 56.356 -0.466 RESID 74 (L): CB 42.106 42.106 42.122 -0.016 RESID 74 (L): H 8.127 8.127 8.027 0.100 RESID 75 (S): N 115.178 115.178 113.944 1.234 RESID 75 (S): HA 4.357 4.357 4.610 -0.253 RESID 75 (S): CA 58.921 58.921 56.784 2.137 RESID 75 (S): CB 63.534 63.534 63.298 0.236 RESID 75 (S): H 8.003 8.003 7.237 0.766 RESID 76 (R): N 122.367 122.367 128.459 -6.092 RESID 76 (R): HA 4.314 4.314 4.338 -0.024 RESID 76 (R): CA 56.406 56.406 56.605 -0.199 RESID 76 (R): CB 30.832 30.832 30.483 0.349 RESID 76 (R): H 7.985 7.985 8.372 -0.387 RESID 77 (G): N 109.723 109.723 106.212 3.511 RESID 77 (G): CA 44.400 44.400 44.440 -0.039 RESID 77 (G): H 8.151 8.151 8.039 0.112 RESID 78 (P): HA 4.365 4.365 4.463 -0.098 RESID 78 (P): C 173.976 173.976 175.546 -1.570 RESID 78 (P): CA 63.226 63.226 63.087 0.139 RESID 78 (P): CB 32.028 32.028 30.480 1.548 N HA C CA CB H RESID 8 (Q): 2.954 -0.008 -4.031 -0.828 1.046 -0.328 RESID 9 (A): 0.535 0.023 -2.108 -0.271 0.061 0.271 RESID 10 (V): 1.061 0.141 -2.713 -0.491 0.134 0.004 RESID 11 (L): 1.413 -0.079 -2.081 -0.432 0.281 -0.840 RESID 12 (E): 2.354 0.291 -3.658 -1.240 0.226 0.343 RESID 13 (Q): 1.763 -0.076 -3.768 -0.314 -0.301 -0.254 RESID 14 (E): -0.397 0.149 -2.690 -0.311 -0.125 0.136 RESID 15 (R): 1.411 0.023 -3.043 0.291 0.198 -0.646 RESID 16 (R): 1.513 -0.188 -2.165 -0.192 -0.223 -0.153 RESID 17 (D): 1.592 0.131 -2.459 -0.047 -0.777 0.358 RESID 18 (R): 3.404 0.170 -2.856 -0.484 -0.160 -0.182 RESID 19 (E): -0.185 0.087 -6.289 -0.393 -0.145 0.103 RESID 20 (L): 1.279 0.195 -4.067 -0.319 0.563 -0.157 RESID 21 (A): -0.405 0.220 -2.033 -0.375 -0.275 -0.148 RESID 22 (L): -0.108 0.210 -2.932 -1.087 0.096 -0.460 RESID 23 (R): 0.921 0.259 -2.810 -1.379 0.045 -0.084 RESID 24 (I): 1.822 0.277 -2.741 -1.271 0.834 0.089 RESID 25 (A): 1.954 0.352 -3.135 -1.169 0.331 -0.087 RESID 26 (Q): 2.650 0.064 -4.210 -0.783 0.818 -0.186 RESID 27 (S): -0.542 0.084 -3.473 -1.132 0.543 0.015 RESID 28 (E): 0.755 0.134 -4.373 -1.067 0.518 -0.115 RESID 29 (A): 0.769 0.068 -2.292 -1.034 -0.112 -0.049 RESID 30 (E): 2.427 -0.040 -2.605 0.342 -0.435 0.346 RESID 31 (L): 2.929 0.276 0.012 -0.144 1.304 -0.306 RESID 32 (I): 5.067 0.094 ----- -0.026 0.900 0.466 RESID 33 (S): 3.904 0.096 ----- 0.560 2.171 0.296 RESID 34 (D): -1.002 0.310 -2.542 -1.331 -0.345 -0.185 RESID 35 (E): 1.553 0.198 -3.287 -0.922 0.024 0.011 RESID 36 (A): 1.853 0.287 -2.938 -1.489 0.385 0.423 RESID 37 (Q): 0.477 0.215 -3.759 -1.012 0.866 0.560 RESID 38 (A): 2.069 0.204 ----- -1.050 0.245 -0.380 RESID 39 (D): -1.055 0.027 ----- -1.508 0.551 0.116 RESID 40 (L): 1.837 0.064 ----- -0.681 0.408 -0.572 RESID 41 (A): -0.897 -0.029 ----- -1.143 -0.299 -0.127 RESID 42 (L): 2.261 0.066 ----- -1.268 0.455 -0.118 RESID 43 (R): 2.376 -0.030 ----- -0.348 -0.353 -0.149 RESID 44 (R): 1.715 0.042 -3.754 -0.687 0.062 0.489 RESID 45 (S): 0.931 -0.039 -4.159 0.709 -0.277 0.476 RESID 46 (L): -3.605 -0.152 ----- 0.401 0.025 -0.634 RESID 47 (D): 1.524 -0.022 -3.133 -0.059 0.893 0.275 RESID 48 (S): -0.319 -0.160 -4.245 -0.630 -0.736 -0.027 RESID 49 (Y): 0.699 0.244 ----- -1.119 0.590 0.425 RESID 50 (P): ----- 0.149 -2.211 -0.009 -0.322 ----- RESID 51 (V): 0.117 -0.081 -2.347 -0.005 1.453 0.051 RESID 52 (S): -3.762 -0.217 -2.415 0.723 0.116 -0.050 RESID 53 (K): -3.084 -0.019 -3.051 0.416 -0.196 0.102 RESID 54 (N): 1.860 0.296 -3.588 -0.844 1.060 -0.223 RESID 55 (D): 3.859 0.129 -2.977 -1.369 0.181 0.298 RESID 56 (G): 2.004 ----- -2.534 0.634 ----- 0.104 RESID 57 (T): 0.149 0.351 -2.182 -1.295 1.599 0.209 RESID 58 (R): -0.824 -0.013 -4.028 0.226 -0.716 -0.036 RESID 59 (P): ----- -0.026 ----- 0.294 -0.288 ----- RESID 60 (K): 2.660 -0.256 ----- 0.154 -1.330 0.263 RESID 61 (M): -3.664 -0.104 -3.595 0.250 1.696 -0.138 RESID 62 (T): -3.465 -0.012 -2.958 -0.505 -1.003 -0.407 RESID 63 (P): ----- 0.164 ----- -0.426 0.068 ----- RESID 64 (E): 1.119 0.067 ----- 0.134 -0.187 0.715 RESID 65 (Q): 2.572 0.098 ----- -0.831 0.023 0.450 RESID 66 (M): 2.533 0.014 ----- -0.717 0.612 0.619 RESID 67 (A): -1.028 0.312 ----- -1.141 0.270 -0.275 RESID 68 (K): 1.302 0.139 ----- -0.950 0.299 -0.245 RESID 69 (E): 0.640 0.114 ----- -0.874 0.058 -0.163 RESID 70 (M): 0.354 0.261 -4.237 -1.004 0.296 -0.706 RESID 71 (S): 1.420 0.088 ----- -0.844 0.495 0.039 RESID 72 (E): 1.769 -0.042 ----- -0.644 -0.567 0.390 RESID 73 (F): 0.672 0.131 ----- -1.927 -0.605 -0.121 RESID 74 (L): 4.185 -0.136 ----- -0.466 -0.016 0.100 RESID 75 (S): 1.234 -0.253 ----- 2.137 0.236 0.766 RESID 76 (R): -6.092 -0.024 ----- -0.199 0.349 -0.387 RESID 77 (G): 3.511 ----- ----- -0.039 ----- 0.112 RESID 78 (P): ----- -0.098 -1.570 0.139 1.548 ----- DATA CS_STAT_INFO N RMS: 2.210 ppm Count: 68 Average Difference: -0.886 +/- 2.040 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 74 Average Difference: -0.087 +/- 0.154 ppm DATA CS_STAT_INFO C RMS: 3.216 ppm Count: 46 Average Difference: 3.067 +/- 0.978 ppm DATA CS_STAT_INFO CA RMS: 0.854 ppm Count: 72 Average Difference: 0.501 +/- 0.696 ppm DATA CS_STAT_INFO CB RMS: 0.682 ppm Count: 70 Average Difference: -0.226 +/- 0.648 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 68 Average Difference: -0.001 +/- 0.347 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 120.727 -0.444 RESID 7 (Q): HA 4.135 4.135 3.943 0.192 RESID 7 (Q): C 174.902 174.902 177.716 -2.814 RESID 7 (Q): CA 57.318 57.318 58.834 -1.516 RESID 7 (Q): CB 28.700 28.700 28.152 0.548 RESID 7 (Q): H 8.340 8.340 8.611 -0.271 RESID 8 (Q): N 120.710 120.710 117.875 2.835 RESID 8 (Q): HA 4.047 4.047 4.015 0.032 RESID 8 (Q): C 174.564 174.564 178.069 -3.505 RESID 8 (Q): CA 58.101 58.101 59.028 -0.927 RESID 8 (Q): CB 28.494 28.494 27.837 0.657 RESID 8 (Q): H 8.434 8.434 8.679 -0.245 RESID 9 (A): N 122.740 122.740 121.953 0.787 RESID 9 (A): HA 4.193 4.193 4.129 0.064 RESID 9 (A): C 177.504 177.504 179.422 -1.918 RESID 9 (A): CA 54.582 54.582 54.851 -0.269 RESID 9 (A): CB 18.131 18.131 17.820 0.311 RESID 9 (A): H 8.144 8.144 7.218 0.926 RESID 10 (V): N 120.344 120.344 119.484 0.860 RESID 10 (V): HA 3.795 3.795 3.700 0.095 RESID 10 (V): C 175.143 175.143 177.934 -2.791 RESID 10 (V): CA 65.426 65.426 65.469 -0.043 RESID 10 (V): CB 32.068 32.068 31.290 0.778 RESID 10 (V): H 7.854 7.854 7.934 -0.080 RESID 11 (L): N 121.896 121.896 120.687 1.209 RESID 11 (L): HA 4.135 4.135 4.160 -0.025 RESID 11 (L): C 177.143 177.143 179.494 -2.351 RESID 11 (L): CA 57.690 57.690 58.199 -0.509 RESID 11 (L): CB 41.643 41.643 41.391 0.253 RESID 11 (L): H 7.936 7.936 8.815 -0.879 RESID 12 (E): N 120.197 120.197 117.362 2.835 RESID 12 (E): HA 4.140 4.140 3.906 0.234 RESID 12 (E): C 175.602 175.602 179.182 -3.580 RESID 12 (E): CA 58.506 58.506 59.542 -1.036 RESID 12 (E): CB 29.257 29.257 29.129 0.128 RESID 12 (E): H 8.310 8.310 7.983 0.327 RESID 13 (Q): N 120.843 120.843 119.512 1.331 RESID 13 (Q): HA 3.918 3.918 4.028 -0.110 RESID 13 (Q): C 174.656 174.656 178.504 -3.848 RESID 13 (Q): CA 58.421 58.421 58.672 -0.251 RESID 13 (Q): CB 28.104 28.104 28.440 -0.336 RESID 13 (Q): H 8.073 8.073 8.482 -0.409 RESID 14 (E): N 119.589 119.589 120.118 -0.529 RESID 14 (E): HA 4.098 4.098 3.961 0.137 RESID 14 (E): C 176.412 176.412 179.150 -2.738 RESID 14 (E): CA 59.276 59.276 59.563 -0.287 RESID 14 (E): CB 29.319 29.319 29.466 -0.147 RESID 14 (E): H 8.340 8.340 8.460 -0.120 RESID 15 (R): N 120.353 120.353 119.430 0.923 RESID 15 (R): HA 3.980 3.980 3.960 0.020 RESID 15 (R): C 175.896 175.896 178.539 -2.643 RESID 15 (R): CA 59.503 59.503 59.715 -0.212 RESID 15 (R): CB 29.834 29.834 30.138 -0.304 RESID 15 (R): H 7.995 7.995 8.247 -0.252 RESID 16 (R): N 120.490 120.490 119.289 1.201 RESID 16 (R): HA 4.034 4.034 3.952 0.082 RESID 16 (R): C 176.476 176.476 178.011 -1.535 RESID 16 (R): CA 59.368 59.368 59.674 -0.306 RESID 16 (R): CB 29.832 29.832 30.013 -0.181 RESID 16 (R): H 8.169 8.169 8.225 -0.056 RESID 17 (D): N 120.965 120.965 118.955 2.010 RESID 17 (D): HA 4.439 4.439 4.274 0.165 RESID 17 (D): C 176.291 176.291 178.849 -2.558 RESID 17 (D): CA 57.252 57.252 57.653 -0.401 RESID 17 (D): CB 39.909 39.909 40.703 -0.794 RESID 17 (D): H 8.684 8.684 8.335 0.349 RESID 18 (R): N 122.128 122.128 118.586 3.542 RESID 18 (R): HA 4.131 4.131 4.019 0.112 RESID 18 (R): C 175.897 175.897 178.789 -2.892 RESID 18 (R): CA 59.153 59.153 58.983 0.170 RESID 18 (R): CB 30.127 30.127 29.881 0.246 RESID 18 (R): H 8.183 8.183 8.107 0.076 RESID 19 (E): N 120.044 120.044 120.288 -0.244 RESID 19 (E): HA 4.017 4.017 3.950 0.067 RESID 19 (E): C 172.902 172.902 179.174 -6.272 RESID 19 (E): CA 59.189 59.189 59.576 -0.387 RESID 19 (E): CB 29.304 29.304 29.479 -0.175 RESID 19 (E): H 8.207 8.207 8.189 0.018 RESID 20 (L): N 121.172 121.172 119.985 1.187 RESID 20 (L): HA 4.132 4.132 3.960 0.172 RESID 20 (L): C 174.935 174.935 179.034 -4.099 RESID 20 (L): CA 57.876 57.876 58.126 -0.250 RESID 20 (L): CB 41.670 41.670 41.126 0.544 RESID 20 (L): H 8.102 8.102 8.187 -0.085 RESID 21 (A): N 120.754 120.754 121.224 -0.470 RESID 21 (A): HA 4.087 4.087 3.849 0.238 RESID 21 (A): C 177.689 177.689 179.876 -2.187 RESID 21 (A): CA 54.670 54.670 55.067 -0.397 RESID 21 (A): CB 17.987 17.987 18.374 -0.387 RESID 21 (A): H 7.864 7.864 8.060 -0.196 RESID 22 (L): N 119.357 119.357 119.317 0.040 RESID 22 (L): HA 4.177 4.177 3.994 0.183 RESID 22 (L): C 175.842 175.842 178.781 -2.939 RESID 22 (L): CA 57.057 57.057 58.125 -1.068 RESID 22 (L): CB 41.963 41.963 41.927 0.036 RESID 22 (L): H 7.901 7.901 8.344 -0.443 RESID 23 (R): N 120.416 120.416 119.144 1.272 RESID 23 (R): HA 4.151 4.151 3.922 0.229 RESID 23 (R): C 176.236 176.236 179.089 -2.853 RESID 23 (R): CA 58.534 58.534 59.870 -1.336 RESID 23 (R): CB 30.157 30.157 30.154 0.003 RESID 23 (R): H 7.890 7.890 7.891 -0.001 RESID 24 (I): N 121.088 121.088 119.357 1.731 RESID 24 (I): HA 3.877 3.877 3.587 0.290 RESID 24 (I): C 174.946 174.946 177.671 -2.725 RESID 24 (I): CA 63.614 63.614 64.861 -1.247 RESID 24 (I): CB 38.215 38.215 37.345 0.870 RESID 24 (I): H 8.254 8.254 8.306 -0.052 RESID 25 (A): N 124.216 124.216 122.292 1.924 RESID 25 (A): HA 4.222 4.222 3.842 0.380 RESID 25 (A): C 176.883 176.883 179.882 -2.999 RESID 25 (A): CA 54.073 54.073 55.180 -1.107 RESID 25 (A): CB 18.477 18.477 18.036 0.441 RESID 25 (A): H 8.053 8.053 7.949 0.104 RESID 26 (Q): N 118.617 118.617 116.233 2.384 RESID 26 (Q): HA 4.203 4.203 4.053 0.150 RESID 26 (Q): C 174.564 174.564 178.758 -4.194 RESID 26 (Q): CA 57.219 57.219 58.352 -1.133 RESID 26 (Q): CB 28.869 28.869 28.498 0.371 RESID 26 (Q): H 8.269 8.269 8.297 -0.028 RESID 27 (S): N 116.340 116.340 116.573 -0.233 RESID 27 (S): HA 4.350 4.350 4.258 0.092 RESID 27 (S): C 172.902 172.902 176.345 -3.443 RESID 27 (S): CA 59.941 59.941 61.243 -1.302 RESID 27 (S): CB 63.458 63.458 62.871 0.587 RESID 27 (S): H 8.195 8.195 8.214 -0.019 RESID 28 (E): N 122.168 122.168 121.193 0.975 RESID 28 (E): HA 4.167 4.167 4.045 0.122 RESID 28 (E): C 174.568 174.568 178.621 -4.053 RESID 28 (E): CA 57.876 57.876 58.950 -1.075 RESID 28 (E): CB 29.960 29.960 29.582 0.378 RESID 28 (E): H 8.316 8.316 8.538 -0.222 RESID 29 (A): N 122.950 122.950 122.150 0.800 RESID 29 (A): HA 4.203 4.203 4.166 0.037 RESID 29 (A): C 176.938 176.938 179.213 -2.275 RESID 29 (A): CA 53.357 53.357 54.422 -1.065 RESID 29 (A): CB 18.853 18.853 19.061 -0.207 RESID 29 (A): H 8.029 8.029 8.064 -0.035 RESID 30 (E): N 119.092 119.092 116.294 2.798 RESID 30 (E): HA 4.154 4.154 4.260 -0.106 RESID 30 (E): C 174.531 174.531 177.452 -2.921 RESID 30 (E): CA 57.089 57.089 56.487 0.602 RESID 30 (E): CB 29.941 29.941 30.459 -0.518 RESID 30 (E): H 8.104 8.104 7.773 0.331 RESID 31 (L): N 122.322 122.322 118.613 3.709 RESID 31 (L): HA 4.288 4.288 4.013 0.275 RESID 31 (L): C 176.006 176.006 177.127 -1.121 RESID 31 (L): CA 55.698 55.698 56.035 -0.337 RESID 31 (L): CB 42.118 42.118 40.161 1.957 RESID 31 (L): H 8.016 8.016 8.375 -0.359 RESID 32 (I): N 121.365 121.365 117.457 3.908 RESID 32 (I): HA 4.152 4.152 3.985 0.167 RESID 32 (I): CA 61.344 61.344 62.724 -1.380 RESID 32 (I): CB 38.529 38.529 38.446 0.083 RESID 32 (I): H 8.050 8.050 7.724 0.326 RESID 33 (S): N 120.203 120.203 116.242 3.961 RESID 33 (S): HA 4.409 4.409 4.334 0.075 RESID 33 (S): CA 58.468 58.468 56.877 1.591 RESID 33 (S): CB 64.021 64.021 61.589 2.432 RESID 33 (S): H 8.391 8.391 8.217 0.174 RESID 34 (D): N 123.136 123.136 122.776 0.360 RESID 34 (D): HA 4.494 4.494 4.482 0.012 RESID 34 (D): C 175.121 175.121 177.342 -2.221 RESID 34 (D): CA 55.680 55.680 56.911 -1.231 RESID 34 (D): CB 40.678 40.678 41.014 -0.336 RESID 34 (D): H 8.629 8.629 8.168 0.461 RESID 35 (E): N 121.638 121.638 119.356 2.282 RESID 35 (E): HA 4.108 4.108 4.079 0.029 RESID 35 (E): C 174.886 174.886 178.374 -3.488 RESID 35 (E): CA 58.585 58.585 58.731 -0.146 RESID 35 (E): CB 29.533 29.533 28.594 0.939 RESID 35 (E): H 8.579 8.579 8.283 0.296 RESID 36 (A): N 123.946 123.946 122.164 1.782 RESID 36 (A): HA 4.229 4.229 4.035 0.194 RESID 36 (A): C 177.012 177.012 179.891 -2.879 RESID 36 (A): CA 53.808 53.808 55.100 -1.292 RESID 36 (A): CB 18.545 18.545 18.154 0.391 RESID 36 (A): H 8.235 8.235 8.653 -0.418 RESID 37 (Q): N 118.885 118.885 119.091 -0.206 RESID 37 (Q): HA 4.126 4.126 3.985 0.141 RESID 37 (Q): C 174.897 174.897 178.500 -3.603 RESID 37 (Q): CA 57.401 57.401 58.728 -1.327 RESID 37 (Q): CB 28.781 28.781 28.043 0.738 RESID 37 (Q): H 8.295 8.295 8.037 0.258 RESID 38 (A): N 124.163 124.163 122.029 2.134 RESID 38 (A): HA 4.174 4.174 3.929 0.245 RESID 38 (A): CA 54.096 54.096 55.041 -0.945 RESID 38 (A): CB 18.456 18.456 18.150 0.306 RESID 38 (A): H 8.217 8.217 8.196 0.021 RESID 39 (D): N 119.226 119.226 119.436 -0.210 RESID 39 (D): HA 4.476 4.476 4.342 0.134 RESID 39 (D): CA 55.844 55.844 57.263 -1.419 RESID 39 (D): CB 40.979 40.979 40.892 0.087 RESID 39 (D): H 8.145 8.145 7.800 0.345 RESID 40 (L): N 121.976 121.976 120.540 1.436 RESID 40 (L): HA 4.065 4.065 3.798 0.267 RESID 40 (L): CA 57.130 57.130 58.141 -1.011 RESID 40 (L): CB 41.962 41.962 41.675 0.287 RESID 40 (L): H 8.018 8.018 8.252 -0.234 RESID 41 (A): N 121.547 121.547 121.902 -0.355 RESID 41 (A): HA 4.100 4.100 3.928 0.172 RESID 41 (A): CA 54.059 54.059 55.209 -1.149 RESID 41 (A): CB 18.196 18.196 18.308 -0.112 RESID 41 (A): H 8.076 8.076 8.126 -0.050 RESID 42 (L): N 119.599 119.599 118.889 0.710 RESID 42 (L): HA 4.197 4.197 3.876 0.321 RESID 42 (L): CA 56.402 56.402 57.923 -1.521 RESID 42 (L): CB 42.026 42.026 41.656 0.370 RESID 42 (L): H 7.832 7.832 7.977 -0.145 RESID 43 (R): N 120.126 120.126 117.714 2.412 RESID 43 (R): HA 4.121 4.121 3.929 0.192 RESID 43 (R): CA 57.678 57.678 58.703 -1.025 RESID 43 (R): CB 30.194 30.194 30.357 -0.163 RESID 43 (R): H 8.047 8.047 8.208 -0.161 RESID 44 (R): N 120.206 120.206 117.717 2.489 RESID 44 (R): HA 4.239 4.239 4.122 0.117 RESID 44 (R): C 173.165 173.165 177.935 -4.770 RESID 44 (R): CA 57.111 57.111 58.678 -1.567 RESID 44 (R): CB 30.592 30.592 30.737 -0.145 RESID 44 (R): H 8.206 8.206 8.314 -0.108 RESID 45 (S): N 116.312 116.312 116.765 -0.453 RESID 45 (S): HA 4.369 4.369 4.553 -0.184 RESID 45 (S): C 170.903 170.903 173.585 -2.682 RESID 45 (S): CA 59.151 59.151 58.271 0.880 RESID 45 (S): CB 63.539 63.539 62.049 1.490 RESID 45 (S): H 8.171 8.171 8.094 0.077 RESID 46 (L): N 123.524 123.524 126.539 -3.015 RESID 46 (L): HA 4.290 4.290 4.254 0.036 RESID 46 (L): CA 55.719 55.719 57.009 -1.290 RESID 46 (L): CB 42.071 42.071 42.552 -0.481 RESID 46 (L): H 8.168 8.168 7.620 0.548 RESID 47 (D): N 119.853 119.853 117.286 2.567 RESID 47 (D): HA 4.537 4.537 4.470 0.067 RESID 47 (D): C 173.143 173.143 177.098 -3.955 RESID 47 (D): CA 54.739 54.739 55.438 -0.699 RESID 47 (D): CB 40.937 40.937 40.523 0.414 RESID 47 (D): H 8.154 8.154 8.740 -0.586 RESID 48 (S): N 114.867 114.867 115.804 -0.937 RESID 48 (S): HA 4.340 4.340 4.387 -0.047 RESID 48 (S): C 170.816 170.816 175.400 -4.584 RESID 48 (S): CA 58.345 58.345 59.959 -1.614 RESID 48 (S): CB 63.835 63.835 63.897 -0.062 RESID 48 (S): H 7.960 7.960 7.504 0.456 RESID 49 (Y): N 123.355 123.355 123.305 0.050 RESID 49 (Y): HA 4.735 4.735 4.540 0.195 RESID 49 (Y): CA 56.141 56.141 56.558 -0.417 RESID 49 (Y): CB 38.144 38.144 38.101 0.043 RESID 49 (Y): H 8.102 8.102 8.353 -0.251 RESID 50 (P): HA 4.427 4.427 4.400 0.027 RESID 50 (P): C 173.908 173.908 175.934 -2.026 RESID 50 (P): CA 63.045 63.045 63.095 -0.050 RESID 50 (P): CB 31.892 31.892 31.842 0.050 RESID 51 (V): N 120.746 120.746 125.143 -4.397 RESID 51 (V): HA 4.088 4.088 4.118 -0.030 RESID 51 (V): C 173.504 173.504 176.432 -2.928 RESID 51 (V): CA 62.302 62.302 62.530 -0.228 RESID 51 (V): CB 32.866 32.866 32.326 0.540 RESID 51 (V): H 8.270 8.270 8.302 -0.032 RESID 52 (S): N 119.837 119.837 119.995 -0.158 RESID 52 (S): HA 4.429 4.429 4.512 -0.083 RESID 52 (S): C 171.799 171.799 173.744 -1.945 RESID 52 (S): CA 58.088 58.088 58.778 -0.690 RESID 52 (S): CB 63.948 63.948 63.370 0.578 RESID 52 (S): H 8.493 8.493 8.426 0.067 RESID 53 (K): N 123.948 123.948 125.043 -1.095 RESID 53 (K): HA 4.271 4.271 4.559 -0.288 RESID 53 (K): C 173.547 173.547 175.409 -1.862 RESID 53 (K): CA 56.500 56.500 56.062 0.438 RESID 53 (K): CB 32.967 32.967 33.727 -0.761 RESID 53 (K): H 8.531 8.531 8.443 0.088 RESID 54 (N): N 119.853 119.853 121.885 -2.032 RESID 54 (N): HA 4.699 4.699 4.719 -0.020 RESID 54 (N): C 172.115 172.115 174.750 -2.635 RESID 54 (N): CA 53.212 53.212 53.119 0.093 RESID 54 (N): CB 38.801 38.801 39.074 -0.273 RESID 54 (N): H 8.532 8.532 8.587 -0.055 RESID 55 (D): N 121.271 121.271 120.282 0.989 RESID 55 (D): HA 4.574 4.574 4.705 -0.131 RESID 55 (D): C 174.105 174.105 176.891 -2.786 RESID 55 (D): CA 54.159 54.159 55.379 -1.220 RESID 55 (D): CB 41.040 41.040 41.440 -0.400 RESID 55 (D): H 8.297 8.297 8.623 -0.326 RESID 56 (G): N 109.368 109.368 110.431 -1.063 RESID 56 (G): C 171.941 171.941 174.377 -2.436 RESID 56 (G): CA 45.511 45.511 45.138 0.373 RESID 56 (G): H 8.497 8.497 8.361 0.136 RESID 57 (T): N 113.628 113.628 115.461 -1.833 RESID 57 (T): HA 4.275 4.275 4.405 -0.130 RESID 57 (T): C 171.744 171.744 174.278 -2.534 RESID 57 (T): CA 62.240 62.240 61.358 0.882 RESID 57 (T): CB 69.941 69.941 68.031 1.911 RESID 57 (T): H 8.156 8.156 8.139 0.017 RESID 58 (R): N 124.521 124.521 125.943 -1.422 RESID 58 (R): HA 4.620 4.620 4.740 -0.120 RESID 58 (R): C 171.187 171.187 175.314 -4.127 RESID 58 (R): CA 53.969 53.969 53.931 0.038 RESID 58 (R): CB 30.146 30.146 30.052 0.094 RESID 58 (R): H 8.322 8.322 7.868 0.454 RESID 59 (P): HA 4.382 4.382 4.525 -0.143 RESID 59 (P): CA 62.903 62.903 62.725 0.178 RESID 59 (P): CB 32.193 32.193 32.557 -0.364 RESID 60 (K): N 122.142 122.142 118.465 3.677 RESID 60 (K): HA 4.203 4.203 4.379 -0.176 RESID 60 (K): CA 56.328 56.328 56.234 0.094 RESID 60 (K): CB 32.805 32.805 32.856 -0.051 RESID 60 (K): H 8.513 8.513 8.238 0.275 RESID 61 (M): N 122.695 122.695 120.051 2.644 RESID 61 (M): HA 4.598 4.598 4.635 -0.037 RESID 61 (M): C 173.077 173.077 176.139 -3.062 RESID 61 (M): CA 55.296 55.296 54.387 0.909 RESID 61 (M): CB 34.491 34.491 33.435 1.056 RESID 61 (M): H 8.446 8.446 7.879 0.567 RESID 62 (T): N 115.170 115.170 115.228 -0.058 RESID 62 (T): HA 4.620 4.620 4.647 -0.027 RESID 62 (T): C 170.881 170.881 174.342 -3.461 RESID 62 (T): CA 59.858 59.858 58.956 0.902 RESID 62 (T): CB 68.752 68.752 69.006 -0.254 RESID 62 (T): H 8.437 8.437 8.231 0.206 RESID 63 (P): HA 4.274 4.274 4.036 0.238 RESID 63 (P): CA 65.374 65.374 66.022 -0.648 RESID 63 (P): CB 31.763 31.763 31.835 -0.072 RESID 64 (E): N 118.596 118.596 116.027 2.569 RESID 64 (E): HA 4.063 4.063 4.017 0.046 RESID 64 (E): CA 59.613 59.613 59.856 -0.243 RESID 64 (E): CB 29.017 29.017 29.248 -0.231 RESID 64 (E): H 8.813 8.813 8.723 0.090 RESID 65 (Q): N 121.250 121.250 118.765 2.485 RESID 65 (Q): HA 4.046 4.046 4.038 0.008 RESID 65 (Q): CA 58.116 58.116 58.737 -0.621 RESID 65 (Q): CB 28.711 28.711 28.330 0.381 RESID 65 (Q): H 7.964 7.964 7.582 0.382 RESID 66 (M): N 120.082 120.082 118.655 1.427 RESID 66 (M): HA 4.156 4.156 4.267 -0.111 RESID 66 (M): CA 58.241 58.241 58.322 -0.081 RESID 66 (M): CB 32.558 32.558 31.765 0.793 RESID 66 (M): H 8.429 8.429 8.135 0.294 RESID 67 (A): N 122.222 122.222 123.166 -0.944 RESID 67 (A): HA 4.157 4.157 3.971 0.186 RESID 67 (A): CA 54.271 54.271 54.965 -0.694 RESID 67 (A): CB 18.279 18.279 17.968 0.311 RESID 67 (A): H 8.106 8.106 8.109 -0.003 RESID 68 (K): N 120.031 120.031 120.189 -0.158 RESID 68 (K): HA 4.127 4.127 3.969 0.158 RESID 68 (K): CA 58.373 58.373 59.453 -1.080 RESID 68 (K): CB 32.604 32.604 32.206 0.398 RESID 68 (K): H 7.815 7.815 8.232 -0.417 RESID 69 (E): N 119.896 119.896 118.931 0.965 RESID 69 (E): HA 4.123 4.123 3.987 0.136 RESID 69 (E): CA 58.549 58.549 59.417 -0.868 RESID 69 (E): CB 29.410 29.410 29.607 -0.197 RESID 69 (E): H 8.149 8.149 8.172 -0.023 RESID 70 (M): N 119.261 119.261 118.505 0.756 RESID 70 (M): HA 4.434 4.434 4.238 0.196 RESID 70 (M): C 174.607 174.607 178.774 -4.167 RESID 70 (M): CA 56.884 56.884 57.889 -1.004 RESID 70 (M): CB 32.159 32.159 31.885 0.274 RESID 70 (M): H 8.215 8.215 8.195 0.020 RESID 71 (S): N 115.618 115.618 114.849 0.769 RESID 71 (S): HA 4.265 4.265 4.085 0.180 RESID 71 (S): CA 60.463 60.463 61.327 -0.863 RESID 71 (S): CB 63.135 63.135 62.842 0.293 RESID 71 (S): H 8.161 8.161 8.611 -0.451 RESID 72 (E): N 122.328 122.328 120.392 1.936 RESID 72 (E): HA 4.113 4.113 4.181 -0.068 RESID 72 (E): CA 58.116 58.116 58.244 -0.128 RESID 72 (E): CB 29.427 29.427 30.148 -0.721 RESID 72 (E): H 8.247 8.247 7.908 0.339 RESID 73 (F): N 120.564 120.564 120.265 0.299 RESID 73 (F): HA 4.400 4.400 4.290 0.110 RESID 73 (F): CA 59.497 59.497 61.371 -1.874 RESID 73 (F): CB 39.182 39.182 39.891 -0.709 RESID 73 (F): H 8.126 8.126 7.966 0.160 RESID 74 (L): N 120.761 120.761 117.796 2.965 RESID 74 (L): HA 4.152 4.152 4.040 0.112 RESID 74 (L): CA 55.890 55.890 56.962 -1.072 RESID 74 (L): CB 42.106 42.106 41.312 0.794 RESID 74 (L): H 8.127 8.127 8.634 -0.507 RESID 75 (S): N 115.178 115.178 112.519 2.659 RESID 75 (S): HA 4.357 4.357 4.313 0.044 RESID 75 (S): CA 58.921 58.921 59.534 -0.613 RESID 75 (S): CB 63.534 63.534 62.884 0.650 RESID 75 (S): H 8.003 8.003 7.757 0.246 RESID 76 (R): N 122.367 122.367 120.093 2.274 RESID 76 (R): HA 4.314 4.314 4.203 0.111 RESID 76 (R): CA 56.406 56.406 57.398 -0.993 RESID 76 (R): CB 30.832 30.832 30.590 0.242 RESID 76 (R): H 7.985 7.985 7.937 0.048 RESID 77 (G): N 109.723 109.723 105.838 3.885 RESID 77 (G): CA 44.400 44.400 44.893 -0.493 RESID 77 (G): H 8.151 8.151 8.311 -0.160 RESID 78 (P): HA 4.365 4.365 4.584 -0.219 RESID 78 (P): C 173.976 173.976 177.904 -3.928 RESID 78 (P): CA 63.226 63.226 62.767 0.459 RESID 78 (P): CB 32.028 32.028 31.455 0.573 N HA C CA CB H RESID 8 (Q): 2.835 0.032 -3.505 -0.927 0.657 -0.245 RESID 9 (A): 0.787 0.064 -1.918 -0.269 0.311 0.926 RESID 10 (V): 0.860 0.095 -2.791 -0.043 0.778 -0.080 RESID 11 (L): 1.209 -0.025 -2.351 -0.509 0.253 -0.879 RESID 12 (E): 2.835 0.234 -3.580 -1.036 0.128 0.327 RESID 13 (Q): 1.331 -0.110 -3.848 -0.251 -0.336 -0.409 RESID 14 (E): -0.529 0.137 -2.738 -0.287 -0.147 -0.120 RESID 15 (R): 0.923 0.020 -2.643 -0.212 -0.304 -0.252 RESID 16 (R): 1.201 0.082 -1.535 -0.306 -0.181 -0.056 RESID 17 (D): 2.010 0.165 -2.558 -0.401 -0.794 0.349 RESID 18 (R): 3.542 0.112 -2.892 0.170 0.246 0.076 RESID 19 (E): -0.244 0.067 -6.272 -0.387 -0.175 0.018 RESID 20 (L): 1.187 0.172 -4.099 -0.250 0.544 -0.085 RESID 21 (A): -0.470 0.238 -2.187 -0.397 -0.387 -0.196 RESID 22 (L): 0.040 0.183 -2.939 -1.068 0.036 -0.443 RESID 23 (R): 1.272 0.229 -2.853 -1.336 0.003 -0.001 RESID 24 (I): 1.731 0.290 -2.725 -1.247 0.870 -0.052 RESID 25 (A): 1.924 0.380 -2.999 -1.107 0.441 0.104 RESID 26 (Q): 2.384 0.150 -4.194 -1.133 0.371 -0.028 RESID 27 (S): -0.233 0.092 -3.443 -1.302 0.587 -0.019 RESID 28 (E): 0.975 0.122 -4.053 -1.075 0.378 -0.222 RESID 29 (A): 0.800 0.037 -2.275 -1.065 -0.207 -0.035 RESID 30 (E): 2.798 -0.106 -2.921 0.602 -0.518 0.331 RESID 31 (L): 3.709 0.275 -1.121 -0.337 1.957 -0.359 RESID 32 (I): 3.908 0.167 ----- -1.380 0.083 0.326 RESID 33 (S): 3.961 0.075 ----- 1.591 2.432 0.174 RESID 34 (D): 0.360 0.012 -2.221 -1.231 -0.336 0.461 RESID 35 (E): 2.282 0.029 -3.488 -0.146 0.939 0.296 RESID 36 (A): 1.782 0.194 -2.879 -1.292 0.391 -0.418 RESID 37 (Q): -0.206 0.141 -3.603 -1.327 0.738 0.258 RESID 38 (A): 2.134 0.245 ----- -0.945 0.306 0.021 RESID 39 (D): -0.210 0.134 ----- -1.419 0.087 0.345 RESID 40 (L): 1.436 0.267 ----- -1.011 0.287 -0.234 RESID 41 (A): -0.355 0.172 ----- -1.149 -0.112 -0.050 RESID 42 (L): 0.710 0.321 ----- -1.521 0.370 -0.145 RESID 43 (R): 2.412 0.192 ----- -1.025 -0.163 -0.161 RESID 44 (R): 2.489 0.117 -4.770 -1.567 -0.145 -0.108 RESID 45 (S): -0.453 -0.184 -2.682 0.880 1.490 0.077 RESID 46 (L): -3.015 0.036 ----- -1.290 -0.481 0.548 RESID 47 (D): 2.567 0.067 -3.955 -0.699 0.414 -0.586 RESID 48 (S): -0.937 -0.047 -4.584 -1.614 -0.062 0.456 RESID 49 (Y): 0.050 0.195 ----- -0.417 0.043 -0.251 RESID 50 (P): ----- 0.027 -2.026 -0.050 0.050 ----- RESID 51 (V): -4.397 -0.030 -2.928 -0.228 0.540 -0.032 RESID 52 (S): -0.158 -0.083 -1.945 -0.690 0.578 0.067 RESID 53 (K): -1.095 -0.288 -1.862 0.438 -0.761 0.088 RESID 54 (N): -2.032 -0.020 -2.635 0.093 -0.273 -0.055 RESID 55 (D): 0.989 -0.131 -2.786 -1.220 -0.400 -0.326 RESID 56 (G): -1.063 ----- -2.436 0.373 ----- 0.136 RESID 57 (T): -1.833 -0.130 -2.534 0.882 1.911 0.017 RESID 58 (R): -1.422 -0.120 -4.127 0.038 0.094 0.454 RESID 59 (P): ----- -0.143 ----- 0.178 -0.364 ----- RESID 60 (K): 3.677 -0.176 ----- 0.094 -0.051 0.275 RESID 61 (M): 2.644 -0.037 -3.062 0.909 1.056 0.567 RESID 62 (T): -0.058 -0.027 -3.461 0.902 -0.254 0.206 RESID 63 (P): ----- 0.238 ----- -0.648 -0.072 ----- RESID 64 (E): 2.569 0.046 ----- -0.243 -0.231 0.090 RESID 65 (Q): 2.485 0.008 ----- -0.621 0.381 0.382 RESID 66 (M): 1.427 -0.111 ----- -0.081 0.793 0.294 RESID 67 (A): -0.944 0.186 ----- -0.694 0.311 -0.003 RESID 68 (K): -0.158 0.158 ----- -1.080 0.398 -0.417 RESID 69 (E): 0.965 0.136 ----- -0.868 -0.197 -0.023 RESID 70 (M): 0.756 0.196 -4.167 -1.004 0.274 0.020 RESID 71 (S): 0.769 0.180 ----- -0.863 0.293 -0.451 RESID 72 (E): 1.936 -0.068 ----- -0.128 -0.721 0.339 RESID 73 (F): 0.299 0.110 ----- -1.874 -0.709 0.160 RESID 74 (L): 2.965 0.112 ----- -1.072 0.794 -0.507 RESID 75 (S): 2.659 0.044 ----- -0.613 0.650 0.246 RESID 76 (R): 2.274 0.111 ----- -0.993 0.242 0.048 RESID 77 (G): 3.885 ----- ----- -0.493 ----- -0.160 RESID 78 (P): ----- -0.219 -3.928 0.459 0.573 ----- DATA CS_STAT_INFO N RMS: 1.974 ppm Count: 68 Average Difference: -1.007 +/- 1.710 ppm DATA CS_STAT_INFO HA RMS: 0.162 ppm Count: 74 Average Difference: -0.082 +/- 0.140 ppm DATA CS_STAT_INFO C RMS: 3.212 ppm Count: 46 Average Difference: 3.072 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 0.908 ppm Count: 72 Average Difference: 0.560 +/- 0.720 ppm DATA CS_STAT_INFO CB RMS: 0.649 ppm Count: 70 Average Difference: -0.232 +/- 0.610 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 68 Average Difference: -0.012 +/- 0.312 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 122.183 -1.900 RESID 7 (Q): HA 4.135 4.135 3.993 0.142 RESID 7 (Q): C 174.902 174.902 178.145 -3.243 RESID 7 (Q): CA 57.318 57.318 58.703 -1.385 RESID 7 (Q): CB 28.700 28.700 27.676 1.024 RESID 7 (Q): H 8.340 8.340 8.882 -0.542 RESID 8 (Q): N 120.710 120.710 117.191 3.519 RESID 8 (Q): HA 4.047 4.047 4.035 0.012 RESID 8 (Q): C 174.564 174.564 178.194 -3.630 RESID 8 (Q): CA 58.101 58.101 58.758 -0.656 RESID 8 (Q): CB 28.494 28.494 27.738 0.756 RESID 8 (Q): H 8.434 8.434 8.794 -0.360 RESID 9 (A): N 122.740 122.740 122.675 0.065 RESID 9 (A): HA 4.193 4.193 4.135 0.058 RESID 9 (A): C 177.504 177.504 179.458 -1.954 RESID 9 (A): CA 54.582 54.582 54.873 -0.291 RESID 9 (A): CB 18.131 18.131 18.099 0.032 RESID 9 (A): H 8.144 8.144 7.786 0.358 RESID 10 (V): N 120.344 120.344 118.978 1.366 RESID 10 (V): HA 3.795 3.795 3.615 0.180 RESID 10 (V): C 175.143 175.143 177.989 -2.846 RESID 10 (V): CA 65.426 65.426 65.684 -0.258 RESID 10 (V): CB 32.068 32.068 31.852 0.216 RESID 10 (V): H 7.854 7.854 7.862 -0.008 RESID 11 (L): N 121.896 121.896 120.865 1.031 RESID 11 (L): HA 4.135 4.135 3.853 0.282 RESID 11 (L): C 177.143 177.143 178.557 -1.414 RESID 11 (L): CA 57.690 57.690 58.492 -0.802 RESID 11 (L): CB 41.643 41.643 41.609 0.034 RESID 11 (L): H 7.936 7.936 8.849 -0.913 RESID 12 (E): N 120.197 120.197 118.347 1.850 RESID 12 (E): HA 4.140 4.140 3.895 0.245 RESID 12 (E): C 175.602 175.602 179.347 -3.745 RESID 12 (E): CA 58.506 58.506 59.577 -1.071 RESID 12 (E): CB 29.257 29.257 29.344 -0.087 RESID 12 (E): H 8.310 8.310 7.965 0.345 RESID 13 (Q): N 120.843 120.843 119.193 1.650 RESID 13 (Q): HA 3.918 3.918 4.069 -0.151 RESID 13 (Q): C 174.656 174.656 178.409 -3.753 RESID 13 (Q): CA 58.421 58.421 58.781 -0.359 RESID 13 (Q): CB 28.104 28.104 28.346 -0.242 RESID 13 (Q): H 8.073 8.073 8.520 -0.447 RESID 14 (E): N 119.589 119.589 119.740 -0.151 RESID 14 (E): HA 4.098 4.098 4.027 0.071 RESID 14 (E): C 176.412 176.412 179.211 -2.799 RESID 14 (E): CA 59.276 59.276 59.491 -0.215 RESID 14 (E): CB 29.319 29.319 29.391 -0.072 RESID 14 (E): H 8.340 8.340 8.230 0.110 RESID 15 (R): N 120.353 120.353 118.922 1.431 RESID 15 (R): HA 3.980 3.980 3.926 0.054 RESID 15 (R): C 175.896 175.896 178.836 -2.940 RESID 15 (R): CA 59.503 59.503 60.021 -0.518 RESID 15 (R): CB 29.834 29.834 30.075 -0.241 RESID 15 (R): H 7.995 7.995 8.522 -0.527 RESID 16 (R): N 120.490 120.490 119.235 1.255 RESID 16 (R): HA 4.034 4.034 3.970 0.064 RESID 16 (R): C 176.476 176.476 178.184 -1.708 RESID 16 (R): CA 59.368 59.368 59.475 -0.107 RESID 16 (R): CB 29.832 29.832 30.023 -0.191 RESID 16 (R): H 8.169 8.169 8.142 0.027 RESID 17 (D): N 120.965 120.965 119.181 1.784 RESID 17 (D): HA 4.439 4.439 4.301 0.138 RESID 17 (D): C 176.291 176.291 178.922 -2.631 RESID 17 (D): CA 57.252 57.252 57.324 -0.072 RESID 17 (D): CB 39.909 39.909 40.530 -0.621 RESID 17 (D): H 8.684 8.684 8.325 0.359 RESID 18 (R): N 122.128 122.128 118.530 3.598 RESID 18 (R): HA 4.131 4.131 4.084 0.047 RESID 18 (R): C 175.897 175.897 178.966 -3.069 RESID 18 (R): CA 59.153 59.153 58.810 0.342 RESID 18 (R): CB 30.127 30.127 29.949 0.178 RESID 18 (R): H 8.183 8.183 8.198 -0.015 RESID 19 (E): N 120.044 120.044 120.220 -0.176 RESID 19 (E): HA 4.017 4.017 4.057 -0.040 RESID 19 (E): C 172.902 172.902 179.144 -6.242 RESID 19 (E): CA 59.189 59.189 59.415 -0.226 RESID 19 (E): CB 29.304 29.304 29.389 -0.085 RESID 19 (E): H 8.207 8.207 7.973 0.234 RESID 20 (L): N 121.172 121.172 119.934 1.238 RESID 20 (L): HA 4.132 4.132 3.960 0.172 RESID 20 (L): C 174.935 174.935 178.973 -4.038 RESID 20 (L): CA 57.876 57.876 57.816 0.060 RESID 20 (L): CB 41.670 41.670 41.117 0.553 RESID 20 (L): H 8.102 8.102 8.467 -0.365 RESID 21 (A): N 120.754 120.754 121.543 -0.789 RESID 21 (A): HA 4.087 4.087 3.937 0.150 RESID 21 (A): C 177.689 177.689 179.856 -2.167 RESID 21 (A): CA 54.670 54.670 55.024 -0.354 RESID 21 (A): CB 17.987 17.987 18.119 -0.132 RESID 21 (A): H 7.864 7.864 8.004 -0.140 RESID 22 (L): N 119.357 119.357 119.349 0.008 RESID 22 (L): HA 4.177 4.177 3.996 0.181 RESID 22 (L): C 175.842 175.842 178.759 -2.917 RESID 22 (L): CA 57.057 57.057 58.048 -0.991 RESID 22 (L): CB 41.963 41.963 41.923 0.040 RESID 22 (L): H 7.901 7.901 8.023 -0.122 RESID 23 (R): N 120.416 120.416 119.755 0.661 RESID 23 (R): HA 4.151 4.151 3.900 0.251 RESID 23 (R): C 176.236 176.236 179.051 -2.815 RESID 23 (R): CA 58.534 58.534 59.962 -1.428 RESID 23 (R): CB 30.157 30.157 30.130 0.027 RESID 23 (R): H 7.890 7.890 7.974 -0.084 RESID 24 (I): N 121.088 121.088 119.188 1.900 RESID 24 (I): HA 3.877 3.877 3.611 0.266 RESID 24 (I): C 174.946 174.946 177.675 -2.729 RESID 24 (I): CA 63.614 63.614 64.911 -1.297 RESID 24 (I): CB 38.215 38.215 37.394 0.821 RESID 24 (I): H 8.254 8.254 8.231 0.023 RESID 25 (A): N 124.216 124.216 122.372 1.844 RESID 25 (A): HA 4.222 4.222 3.869 0.353 RESID 25 (A): C 176.883 176.883 179.977 -3.094 RESID 25 (A): CA 54.073 54.073 55.250 -1.177 RESID 25 (A): CB 18.477 18.477 18.117 0.360 RESID 25 (A): H 8.053 8.053 8.126 -0.073 RESID 26 (Q): N 118.617 118.617 115.925 2.692 RESID 26 (Q): HA 4.203 4.203 4.133 0.070 RESID 26 (Q): C 174.564 174.564 178.772 -4.208 RESID 26 (Q): CA 57.219 57.219 57.983 -0.764 RESID 26 (Q): CB 28.869 28.869 28.147 0.722 RESID 26 (Q): H 8.269 8.269 8.605 -0.336 RESID 27 (S): N 116.340 116.340 116.759 -0.419 RESID 27 (S): HA 4.350 4.350 4.210 0.141 RESID 27 (S): C 172.902 172.902 176.288 -3.386 RESID 27 (S): CA 59.941 59.941 61.827 -1.886 RESID 27 (S): CB 63.458 63.458 63.093 0.365 RESID 27 (S): H 8.195 8.195 8.182 0.013 RESID 28 (E): N 122.168 122.168 121.027 1.141 RESID 28 (E): HA 4.167 4.167 3.992 0.175 RESID 28 (E): C 174.568 174.568 178.396 -3.828 RESID 28 (E): CA 57.876 57.876 58.912 -1.036 RESID 28 (E): CB 29.960 29.960 29.610 0.350 RESID 28 (E): H 8.316 8.316 8.346 -0.030 RESID 29 (A): N 122.950 122.950 121.372 1.578 RESID 29 (A): HA 4.203 4.203 4.149 0.054 RESID 29 (A): C 176.938 176.938 179.394 -2.456 RESID 29 (A): CA 53.357 53.357 54.386 -1.029 RESID 29 (A): CB 18.853 18.853 18.859 -0.006 RESID 29 (A): H 8.029 8.029 8.003 0.026 RESID 30 (E): N 119.092 119.092 117.084 2.008 RESID 30 (E): HA 4.154 4.154 4.262 -0.108 RESID 30 (E): C 174.531 174.531 177.188 -2.657 RESID 30 (E): CA 57.089 57.089 56.257 0.832 RESID 30 (E): CB 29.941 29.941 30.356 -0.415 RESID 30 (E): H 8.104 8.104 7.795 0.309 RESID 31 (L): N 122.322 122.322 118.880 3.442 RESID 31 (L): HA 4.288 4.288 3.943 0.345 RESID 31 (L): C 176.006 176.006 175.397 0.609 RESID 31 (L): CA 55.698 55.698 56.081 -0.383 RESID 31 (L): CB 42.118 42.118 40.929 1.189 RESID 31 (L): H 8.016 8.016 7.961 0.055 RESID 32 (I): N 121.365 121.365 119.860 1.505 RESID 32 (I): HA 4.152 4.152 4.170 -0.018 RESID 32 (I): CA 61.344 61.344 60.634 0.710 RESID 32 (I): CB 38.529 38.529 38.739 -0.210 RESID 32 (I): H 8.050 8.050 7.668 0.382 RESID 33 (S): N 120.203 120.203 115.943 4.260 RESID 33 (S): HA 4.409 4.409 4.087 0.322 RESID 33 (S): CA 58.468 58.468 58.667 -0.199 RESID 33 (S): CB 64.021 64.021 63.244 0.777 RESID 33 (S): H 8.391 8.391 8.482 -0.091 RESID 34 (D): N 123.136 123.136 119.954 3.182 RESID 34 (D): HA 4.494 4.494 4.252 0.242 RESID 34 (D): C 175.121 175.121 177.293 -2.172 RESID 34 (D): CA 55.680 55.680 56.326 -0.646 RESID 34 (D): CB 40.678 40.678 40.913 -0.235 RESID 34 (D): H 8.629 8.629 8.488 0.141 RESID 35 (E): N 121.638 121.638 119.945 1.693 RESID 35 (E): HA 4.108 4.108 4.076 0.032 RESID 35 (E): C 174.886 174.886 177.904 -3.018 RESID 35 (E): CA 58.585 58.585 59.648 -1.062 RESID 35 (E): CB 29.533 29.533 29.582 -0.049 RESID 35 (E): H 8.579 8.579 8.060 0.519 RESID 36 (A): N 123.946 123.946 123.075 0.871 RESID 36 (A): HA 4.229 4.229 3.901 0.328 RESID 36 (A): C 177.012 177.012 180.080 -3.068 RESID 36 (A): CA 53.808 53.808 55.392 -1.584 RESID 36 (A): CB 18.545 18.545 18.100 0.445 RESID 36 (A): H 8.235 8.235 7.972 0.263 RESID 37 (Q): N 118.885 118.885 117.680 1.205 RESID 37 (Q): HA 4.126 4.126 3.965 0.161 RESID 37 (Q): C 174.897 174.897 178.685 -3.788 RESID 37 (Q): CA 57.401 57.401 58.434 -1.033 RESID 37 (Q): CB 28.781 28.781 28.085 0.696 RESID 37 (Q): H 8.295 8.295 7.743 0.552 RESID 38 (A): N 124.163 124.163 122.790 1.373 RESID 38 (A): HA 4.174 4.174 3.905 0.269 RESID 38 (A): CA 54.096 54.096 55.276 -1.180 RESID 38 (A): CB 18.456 18.456 18.338 0.118 RESID 38 (A): H 8.217 8.217 8.169 0.048 RESID 39 (D): N 119.226 119.226 119.357 -0.131 RESID 39 (D): HA 4.476 4.476 4.351 0.125 RESID 39 (D): CA 55.844 55.844 57.023 -1.179 RESID 39 (D): CB 40.979 40.979 40.757 0.222 RESID 39 (D): H 8.145 8.145 8.356 -0.211 RESID 40 (L): N 121.976 121.976 120.180 1.796 RESID 40 (L): HA 4.065 4.065 3.842 0.223 RESID 40 (L): CA 57.130 57.130 58.036 -0.906 RESID 40 (L): CB 41.962 41.962 41.679 0.283 RESID 40 (L): H 8.018 8.018 8.201 -0.183 RESID 41 (A): N 121.547 121.547 121.685 -0.138 RESID 41 (A): HA 4.100 4.100 4.006 0.094 RESID 41 (A): CA 54.059 54.059 55.036 -0.977 RESID 41 (A): CB 18.196 18.196 18.209 -0.013 RESID 41 (A): H 8.076 8.076 8.020 0.056 RESID 42 (L): N 119.599 119.599 117.989 1.610 RESID 42 (L): HA 4.197 4.197 3.909 0.288 RESID 42 (L): CA 56.402 56.402 57.513 -1.111 RESID 42 (L): CB 42.026 42.026 41.853 0.173 RESID 42 (L): H 7.832 7.832 8.005 -0.173 RESID 43 (R): N 120.126 120.126 117.911 2.215 RESID 43 (R): HA 4.121 4.121 4.053 0.068 RESID 43 (R): CA 57.678 57.678 58.929 -1.251 RESID 43 (R): CB 30.194 30.194 30.381 -0.187 RESID 43 (R): H 8.047 8.047 8.101 -0.054 RESID 44 (R): N 120.206 120.206 118.386 1.820 RESID 44 (R): HA 4.239 4.239 4.126 0.113 RESID 44 (R): C 173.165 173.165 176.357 -3.192 RESID 44 (R): CA 57.111 57.111 57.599 -0.488 RESID 44 (R): CB 30.592 30.592 30.227 0.365 RESID 44 (R): H 8.206 8.206 8.304 -0.098 RESID 45 (S): N 116.312 116.312 114.224 2.088 RESID 45 (S): HA 4.369 4.369 4.353 0.016 RESID 45 (S): C 170.903 170.903 175.920 -5.017 RESID 45 (S): CA 59.151 59.151 58.002 1.149 RESID 45 (S): CB 63.539 63.539 63.468 0.071 RESID 45 (S): H 8.171 8.171 7.480 0.691 RESID 46 (L): N 123.524 123.524 128.062 -4.538 RESID 46 (L): HA 4.290 4.290 4.288 0.002 RESID 46 (L): CA 55.719 55.719 56.740 -1.021 RESID 46 (L): CB 42.071 42.071 41.533 0.537 RESID 46 (L): H 8.168 8.168 8.822 -0.654 RESID 47 (D): N 119.853 119.853 116.133 3.720 RESID 47 (D): HA 4.537 4.537 4.561 -0.024 RESID 47 (D): C 173.143 173.143 176.297 -3.154 RESID 47 (D): CA 54.739 54.739 55.103 -0.364 RESID 47 (D): CB 40.937 40.937 39.824 1.113 RESID 47 (D): H 8.154 8.154 7.759 0.395 RESID 48 (S): N 114.867 114.867 115.196 -0.329 RESID 48 (S): HA 4.340 4.340 4.130 0.210 RESID 48 (S): C 170.816 170.816 174.467 -3.651 RESID 48 (S): CA 58.345 58.345 59.884 -1.539 RESID 48 (S): CB 63.835 63.835 63.403 0.432 RESID 48 (S): H 7.960 7.960 7.445 0.515 RESID 49 (Y): N 123.355 123.355 122.420 0.935 RESID 49 (Y): HA 4.735 4.735 4.771 -0.036 RESID 49 (Y): CA 56.141 56.141 55.009 1.132 RESID 49 (Y): CB 38.144 38.144 37.071 1.073 RESID 49 (Y): H 8.102 8.102 7.289 0.813 RESID 50 (P): HA 4.427 4.427 4.447 -0.020 RESID 50 (P): C 173.908 173.908 176.355 -2.447 RESID 50 (P): CA 63.045 63.045 62.520 0.525 RESID 50 (P): CB 31.892 31.892 32.503 -0.611 RESID 51 (V): N 120.746 120.746 115.602 5.144 RESID 51 (V): HA 4.088 4.088 4.500 -0.412 RESID 51 (V): C 173.504 173.504 175.491 -1.987 RESID 51 (V): CA 62.302 62.302 61.645 0.657 RESID 51 (V): CB 32.866 32.866 32.590 0.276 RESID 51 (V): H 8.270 8.270 8.136 0.134 RESID 52 (S): N 119.837 119.837 122.946 -3.109 RESID 52 (S): HA 4.429 4.429 4.768 -0.339 RESID 52 (S): C 171.799 171.799 173.426 -1.627 RESID 52 (S): CA 58.088 58.088 57.917 0.171 RESID 52 (S): CB 63.948 63.948 64.428 -0.480 RESID 52 (S): H 8.493 8.493 8.335 0.158 RESID 53 (K): N 123.948 123.948 119.885 4.063 RESID 53 (K): HA 4.271 4.271 4.476 -0.205 RESID 53 (K): C 173.547 173.547 175.839 -2.292 RESID 53 (K): CA 56.500 56.500 56.034 0.466 RESID 53 (K): CB 32.967 32.967 33.763 -0.796 RESID 53 (K): H 8.531 8.531 8.176 0.355 RESID 54 (N): N 119.853 119.853 118.142 1.711 RESID 54 (N): HA 4.699 4.699 4.531 0.168 RESID 54 (N): C 172.115 172.115 174.925 -2.810 RESID 54 (N): CA 53.212 53.212 54.010 -0.798 RESID 54 (N): CB 38.801 38.801 37.816 0.985 RESID 54 (N): H 8.532 8.532 8.871 -0.339 RESID 55 (D): N 121.271 121.271 117.483 3.788 RESID 55 (D): HA 4.574 4.574 4.619 -0.045 RESID 55 (D): C 174.105 174.105 177.161 -3.056 RESID 55 (D): CA 54.159 54.159 52.163 1.996 RESID 55 (D): CB 41.040 41.040 38.836 2.204 RESID 55 (D): H 8.297 8.297 8.386 -0.089 RESID 56 (G): N 109.368 109.368 107.318 2.050 RESID 56 (G): C 171.941 171.941 174.924 -2.983 RESID 56 (G): CA 45.511 45.511 45.949 -0.438 RESID 56 (G): H 8.497 8.497 7.575 0.922 RESID 57 (T): N 113.628 113.628 110.914 2.714 RESID 57 (T): HA 4.275 4.275 3.768 0.507 RESID 57 (T): C 171.744 171.744 174.714 -2.970 RESID 57 (T): CA 62.240 62.240 63.145 -0.905 RESID 57 (T): CB 69.941 69.941 67.454 2.486 RESID 57 (T): H 8.156 8.156 8.064 0.092 RESID 58 (R): N 124.521 124.521 122.731 1.790 RESID 58 (R): HA 4.620 4.620 4.556 0.064 RESID 58 (R): C 171.187 171.187 175.475 -4.288 RESID 58 (R): CA 53.969 53.969 54.051 -0.082 RESID 58 (R): CB 30.146 30.146 30.541 -0.395 RESID 58 (R): H 8.322 8.322 7.971 0.351 RESID 59 (P): HA 4.382 4.382 4.501 -0.119 RESID 59 (P): CA 62.903 62.903 62.741 0.162 RESID 59 (P): CB 32.193 32.193 32.365 -0.172 RESID 60 (K): N 122.142 122.142 120.157 1.985 RESID 60 (K): HA 4.203 4.203 4.523 -0.320 RESID 60 (K): CA 56.328 56.328 56.227 0.101 RESID 60 (K): CB 32.805 32.805 33.699 -0.894 RESID 60 (K): H 8.513 8.513 8.325 0.188 RESID 61 (M): N 122.695 122.695 123.676 -0.981 RESID 61 (M): HA 4.598 4.598 4.674 -0.076 RESID 61 (M): C 173.077 173.077 176.434 -3.357 RESID 61 (M): CA 55.296 55.296 55.064 0.232 RESID 61 (M): CB 34.491 34.491 33.064 1.427 RESID 61 (M): H 8.446 8.446 8.258 0.188 RESID 62 (T): N 115.170 115.170 117.029 -1.859 RESID 62 (T): HA 4.620 4.620 4.461 0.159 RESID 62 (T): C 170.881 170.881 175.065 -4.184 RESID 62 (T): CA 59.858 59.858 60.276 -0.417 RESID 62 (T): CB 68.752 68.752 69.864 -1.112 RESID 62 (T): H 8.437 8.437 8.503 -0.066 RESID 63 (P): HA 4.274 4.274 4.215 0.059 RESID 63 (P): CA 65.374 65.374 65.335 0.039 RESID 63 (P): CB 31.763 31.763 31.935 -0.172 RESID 64 (E): N 118.596 118.596 118.962 -0.366 RESID 64 (E): HA 4.063 4.063 4.006 0.057 RESID 64 (E): CA 59.613 59.613 59.678 -0.065 RESID 64 (E): CB 29.017 29.017 29.191 -0.174 RESID 64 (E): H 8.813 8.813 8.287 0.526 RESID 65 (Q): N 121.250 121.250 118.203 3.047 RESID 65 (Q): HA 4.046 4.046 4.065 -0.019 RESID 65 (Q): CA 58.116 58.116 58.609 -0.493 RESID 65 (Q): CB 28.711 28.711 28.629 0.082 RESID 65 (Q): H 7.964 7.964 7.781 0.183 RESID 66 (M): N 120.082 120.082 118.471 1.611 RESID 66 (M): HA 4.156 4.156 4.000 0.156 RESID 66 (M): CA 58.241 58.241 59.475 -1.234 RESID 66 (M): CB 32.558 32.558 32.158 0.400 RESID 66 (M): H 8.429 8.429 7.815 0.614 RESID 67 (A): N 122.222 122.222 122.082 0.140 RESID 67 (A): HA 4.157 4.157 3.972 0.185 RESID 67 (A): CA 54.271 54.271 55.416 -1.145 RESID 67 (A): CB 18.279 18.279 17.998 0.281 RESID 67 (A): H 8.106 8.106 8.345 -0.239 RESID 68 (K): N 120.031 120.031 119.748 0.283 RESID 68 (K): HA 4.127 4.127 4.004 0.123 RESID 68 (K): CA 58.373 58.373 59.304 -0.931 RESID 68 (K): CB 32.604 32.604 32.187 0.417 RESID 68 (K): H 7.815 7.815 8.065 -0.250 RESID 69 (E): N 119.896 119.896 119.064 0.832 RESID 69 (E): HA 4.123 4.123 4.042 0.081 RESID 69 (E): CA 58.549 58.549 59.297 -0.748 RESID 69 (E): CB 29.410 29.410 29.398 0.012 RESID 69 (E): H 8.149 8.149 8.169 -0.020 RESID 70 (M): N 119.261 119.261 118.740 0.521 RESID 70 (M): HA 4.434 4.434 4.241 0.193 RESID 70 (M): C 174.607 174.607 178.876 -4.269 RESID 70 (M): CA 56.884 56.884 57.904 -1.020 RESID 70 (M): CB 32.159 32.159 31.745 0.414 RESID 70 (M): H 8.215 8.215 8.449 -0.234 RESID 71 (S): N 115.618 115.618 115.307 0.311 RESID 71 (S): HA 4.265 4.265 4.074 0.191 RESID 71 (S): CA 60.463 60.463 61.954 -1.491 RESID 71 (S): CB 63.135 63.135 62.838 0.297 RESID 71 (S): H 8.161 8.161 8.669 -0.508 RESID 72 (E): N 122.328 122.328 120.133 2.195 RESID 72 (E): HA 4.113 4.113 4.149 -0.036 RESID 72 (E): CA 58.116 58.116 58.190 -0.074 RESID 72 (E): CB 29.427 29.427 29.546 -0.119 RESID 72 (E): H 8.247 8.247 8.141 0.106 RESID 73 (F): N 120.564 120.564 118.822 1.742 RESID 73 (F): HA 4.400 4.400 4.316 0.084 RESID 73 (F): CA 59.497 59.497 60.672 -1.175 RESID 73 (F): CB 39.182 39.182 39.935 -0.754 RESID 73 (F): H 8.126 8.126 7.851 0.275 RESID 74 (L): N 120.761 120.761 115.609 5.152 RESID 74 (L): HA 4.152 4.152 4.167 -0.015 RESID 74 (L): CA 55.890 55.890 56.012 -0.122 RESID 74 (L): CB 42.106 42.106 41.910 0.196 RESID 74 (L): H 8.127 8.127 8.405 -0.278 RESID 75 (S): N 115.178 115.178 113.046 2.132 RESID 75 (S): HA 4.357 4.357 4.557 -0.200 RESID 75 (S): CA 58.921 58.921 56.905 2.016 RESID 75 (S): CB 63.534 63.534 64.045 -0.511 RESID 75 (S): H 8.003 8.003 7.304 0.699 RESID 76 (R): N 122.367 122.367 125.974 -3.607 RESID 76 (R): HA 4.314 4.314 4.437 -0.123 RESID 76 (R): CA 56.406 56.406 56.481 -0.075 RESID 76 (R): CB 30.832 30.832 30.721 0.111 RESID 76 (R): H 7.985 7.985 8.345 -0.360 RESID 77 (G): N 109.723 109.723 110.499 -0.776 RESID 77 (G): CA 44.400 44.400 45.142 -0.742 RESID 77 (G): H 8.151 8.151 8.391 -0.240 RESID 78 (P): HA 4.365 4.365 4.431 -0.066 RESID 78 (P): C 173.976 173.976 176.300 -2.324 RESID 78 (P): CA 63.226 63.226 62.806 0.420 RESID 78 (P): CB 32.028 32.028 31.756 0.272 N HA C CA CB H RESID 8 (Q): 3.519 0.012 -3.630 -0.656 0.756 -0.360 RESID 9 (A): 0.065 0.058 -1.954 -0.291 0.032 0.358 RESID 10 (V): 1.366 0.180 -2.846 -0.258 0.216 -0.008 RESID 11 (L): 1.031 0.282 -1.414 -0.802 0.034 -0.913 RESID 12 (E): 1.850 0.245 -3.745 -1.071 -0.087 0.345 RESID 13 (Q): 1.650 -0.151 -3.753 -0.359 -0.242 -0.447 RESID 14 (E): -0.151 0.071 -2.799 -0.215 -0.072 0.110 RESID 15 (R): 1.431 0.054 -2.940 -0.518 -0.241 -0.527 RESID 16 (R): 1.255 0.064 -1.708 -0.107 -0.191 0.027 RESID 17 (D): 1.784 0.138 -2.631 -0.072 -0.621 0.359 RESID 18 (R): 3.598 0.047 -3.069 0.342 0.178 -0.015 RESID 19 (E): -0.176 -0.040 -6.242 -0.226 -0.085 0.234 RESID 20 (L): 1.238 0.172 -4.038 0.060 0.553 -0.365 RESID 21 (A): -0.789 0.150 -2.167 -0.354 -0.132 -0.140 RESID 22 (L): 0.008 0.181 -2.917 -0.991 0.040 -0.122 RESID 23 (R): 0.661 0.251 -2.815 -1.428 0.027 -0.084 RESID 24 (I): 1.900 0.266 -2.729 -1.297 0.821 0.023 RESID 25 (A): 1.844 0.353 -3.094 -1.177 0.360 -0.073 RESID 26 (Q): 2.692 0.070 -4.208 -0.764 0.722 -0.336 RESID 27 (S): -0.419 0.141 -3.386 -1.886 0.365 0.013 RESID 28 (E): 1.141 0.175 -3.828 -1.036 0.350 -0.030 RESID 29 (A): 1.578 0.054 -2.456 -1.029 -0.006 0.026 RESID 30 (E): 2.008 -0.108 -2.657 0.832 -0.415 0.309 RESID 31 (L): 3.442 0.345 0.609 -0.383 1.189 0.055 RESID 32 (I): 1.505 -0.018 ----- 0.710 -0.210 0.382 RESID 33 (S): 4.260 0.322 ----- -0.199 0.777 -0.091 RESID 34 (D): 3.182 0.242 -2.172 -0.646 -0.235 0.141 RESID 35 (E): 1.693 0.032 -3.018 -1.062 -0.049 0.519 RESID 36 (A): 0.871 0.328 -3.068 -1.584 0.445 0.263 RESID 37 (Q): 1.205 0.161 -3.788 -1.033 0.696 0.552 RESID 38 (A): 1.373 0.269 ----- -1.180 0.118 0.048 RESID 39 (D): -0.131 0.125 ----- -1.179 0.222 -0.211 RESID 40 (L): 1.796 0.223 ----- -0.906 0.283 -0.183 RESID 41 (A): -0.138 0.094 ----- -0.977 -0.013 0.056 RESID 42 (L): 1.610 0.288 ----- -1.111 0.173 -0.173 RESID 43 (R): 2.215 0.068 ----- -1.251 -0.187 -0.054 RESID 44 (R): 1.820 0.113 -3.192 -0.488 0.365 -0.098 RESID 45 (S): 2.088 0.016 -5.017 1.149 0.071 0.691 RESID 46 (L): -4.538 0.002 ----- -1.021 0.537 -0.654 RESID 47 (D): 3.720 -0.024 -3.154 -0.364 1.113 0.395 RESID 48 (S): -0.329 0.210 -3.651 -1.539 0.432 0.515 RESID 49 (Y): 0.935 -0.036 ----- 1.132 1.073 0.813 RESID 50 (P): ----- -0.020 -2.447 0.525 -0.611 ----- RESID 51 (V): 5.144 -0.412 -1.987 0.657 0.276 0.134 RESID 52 (S): -3.109 -0.339 -1.627 0.171 -0.480 0.158 RESID 53 (K): 4.063 -0.205 -2.292 0.466 -0.796 0.355 RESID 54 (N): 1.711 0.168 -2.810 -0.798 0.985 -0.339 RESID 55 (D): 3.788 -0.045 -3.056 1.996 2.204 -0.089 RESID 56 (G): 2.050 ----- -2.983 -0.438 ----- 0.922 RESID 57 (T): 2.714 0.507 -2.970 -0.905 2.486 0.092 RESID 58 (R): 1.790 0.064 -4.288 -0.082 -0.395 0.351 RESID 59 (P): ----- -0.119 ----- 0.162 -0.172 ----- RESID 60 (K): 1.985 -0.320 ----- 0.101 -0.894 0.188 RESID 61 (M): -0.981 -0.076 -3.357 0.232 1.427 0.188 RESID 62 (T): -1.859 0.159 -4.184 -0.417 -1.112 -0.066 RESID 63 (P): ----- 0.059 ----- 0.039 -0.172 ----- RESID 64 (E): -0.366 0.057 ----- -0.065 -0.174 0.526 RESID 65 (Q): 3.047 -0.019 ----- -0.493 0.082 0.183 RESID 66 (M): 1.611 0.156 ----- -1.234 0.400 0.614 RESID 67 (A): 0.140 0.185 ----- -1.145 0.281 -0.239 RESID 68 (K): 0.283 0.123 ----- -0.931 0.417 -0.250 RESID 69 (E): 0.832 0.081 ----- -0.748 0.012 -0.020 RESID 70 (M): 0.521 0.193 -4.269 -1.020 0.414 -0.234 RESID 71 (S): 0.311 0.191 ----- -1.491 0.297 -0.508 RESID 72 (E): 2.195 -0.036 ----- -0.074 -0.119 0.106 RESID 73 (F): 1.742 0.084 ----- -1.175 -0.754 0.275 RESID 74 (L): 5.152 -0.015 ----- -0.122 0.196 -0.278 RESID 75 (S): 2.132 -0.200 ----- 2.016 -0.511 0.699 RESID 76 (R): -3.607 -0.123 ----- -0.075 0.111 -0.360 RESID 77 (G): -0.776 ----- ----- -0.742 ----- -0.240 RESID 78 (P): ----- -0.066 -2.324 0.420 0.272 ----- DATA CS_STAT_INFO N RMS: 2.209 ppm Count: 68 Average Difference: -1.239 +/- 1.842 ppm DATA CS_STAT_INFO HA RMS: 0.198 ppm Count: 74 Average Difference: -0.090 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 3.203 ppm Count: 46 Average Difference: 3.029 +/- 1.055 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 72 Average Difference: 0.442 +/- 0.791 ppm DATA CS_STAT_INFO CB RMS: 0.651 ppm Count: 70 Average Difference: -0.198 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 68 Average Difference: -0.044 +/- 0.360 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 7 (Q): N 120.283 120.283 120.728 -0.445 RESID 7 (Q): HA 4.135 4.135 3.956 0.179 RESID 7 (Q): C 174.902 174.902 177.933 -3.031 RESID 7 (Q): CA 57.318 57.318 58.919 -1.601 RESID 7 (Q): CB 28.700 28.700 27.713 0.987 RESID 7 (Q): H 8.340 8.340 8.664 -0.324 RESID 8 (Q): N 120.710 120.710 117.971 2.739 RESID 8 (Q): HA 4.047 4.047 4.040 0.007 RESID 8 (Q): C 174.564 174.564 177.858 -3.294 RESID 8 (Q): CA 58.101 58.101 58.733 -0.632 RESID 8 (Q): CB 28.494 28.494 27.605 0.889 RESID 8 (Q): H 8.434 8.434 8.622 -0.188 RESID 9 (A): N 122.740 122.740 122.105 0.635 RESID 9 (A): HA 4.193 4.193 4.094 0.099 RESID 9 (A): C 177.504 177.504 179.548 -2.044 RESID 9 (A): CA 54.582 54.582 54.918 -0.336 RESID 9 (A): CB 18.131 18.131 17.908 0.223 RESID 9 (A): H 8.144 8.144 7.760 0.384 RESID 10 (V): N 120.344 120.344 119.028 1.316 RESID 10 (V): HA 3.795 3.795 3.735 0.060 RESID 10 (V): C 175.143 175.143 178.076 -2.933 RESID 10 (V): CA 65.426 65.426 65.252 0.174 RESID 10 (V): CB 32.068 32.068 31.290 0.778 RESID 10 (V): H 7.854 7.854 7.882 -0.028 RESID 11 (L): N 121.896 121.896 120.775 1.121 RESID 11 (L): HA 4.135 4.135 3.853 0.282 RESID 11 (L): C 177.143 177.143 178.401 -1.258 RESID 11 (L): CA 57.690 57.690 58.554 -0.864 RESID 11 (L): CB 41.643 41.643 41.563 0.080 RESID 11 (L): H 7.936 7.936 8.756 -0.820 RESID 12 (E): N 120.197 120.197 118.018 2.179 RESID 12 (E): HA 4.140 4.140 3.859 0.281 RESID 12 (E): C 175.602 175.602 179.271 -3.669 RESID 12 (E): CA 58.506 58.506 59.347 -0.841 RESID 12 (E): CB 29.257 29.257 28.984 0.273 RESID 12 (E): H 8.310 8.310 8.190 0.120 RESID 13 (Q): N 120.843 120.843 119.689 1.154 RESID 13 (Q): HA 3.918 3.918 4.106 -0.188 RESID 13 (Q): C 174.656 174.656 178.589 -3.933 RESID 13 (Q): CA 58.421 58.421 58.491 -0.070 RESID 13 (Q): CB 28.104 28.104 28.395 -0.291 RESID 13 (Q): H 8.073 8.073 8.417 -0.344 RESID 14 (E): N 119.589 119.589 120.185 -0.596 RESID 14 (E): HA 4.098 4.098 4.037 0.061 RESID 14 (E): C 176.412 176.412 178.811 -2.399 RESID 14 (E): CA 59.276 59.276 59.640 -0.364 RESID 14 (E): CB 29.319 29.319 29.483 -0.164 RESID 14 (E): H 8.340 8.340 8.145 0.195 RESID 15 (R): N 120.353 120.353 118.285 2.068 RESID 15 (R): HA 3.980 3.980 3.947 0.033 RESID 15 (R): C 175.896 175.896 178.444 -2.548 RESID 15 (R): CA 59.503 59.503 59.640 -0.137 RESID 15 (R): CB 29.834 29.834 29.813 0.021 RESID 15 (R): H 7.995 7.995 8.389 -0.394 RESID 16 (R): N 120.490 120.490 120.818 -0.328 RESID 16 (R): HA 4.034 4.034 4.208 -0.174 RESID 16 (R): C 176.476 176.476 178.042 -1.566 RESID 16 (R): CA 59.368 59.368 59.502 -0.134 RESID 16 (R): CB 29.832 29.832 30.070 -0.238 RESID 16 (R): H 8.169 8.169 8.317 -0.148 RESID 17 (D): N 120.965 120.965 119.096 1.869 RESID 17 (D): HA 4.439 4.439 4.274 0.165 RESID 17 (D): C 176.291 176.291 178.625 -2.334 RESID 17 (D): CA 57.252 57.252 57.646 -0.394 RESID 17 (D): CB 39.909 39.909 40.775 -0.866 RESID 17 (D): H 8.684 8.684 8.294 0.390 RESID 18 (R): N 122.128 122.128 119.027 3.101 RESID 18 (R): HA 4.131 4.131 3.915 0.216 RESID 18 (R): C 175.897 175.897 178.814 -2.917 RESID 18 (R): CA 59.153 59.153 59.650 -0.497 RESID 18 (R): CB 30.127 30.127 30.220 -0.093 RESID 18 (R): H 8.183 8.183 8.102 0.081 RESID 19 (E): N 120.044 120.044 120.134 -0.090 RESID 19 (E): HA 4.017 4.017 3.924 0.093 RESID 19 (E): C 172.902 172.902 179.196 -6.294 RESID 19 (E): CA 59.189 59.189 59.547 -0.358 RESID 19 (E): CB 29.304 29.304 29.458 -0.154 RESID 19 (E): H 8.207 8.207 8.180 0.027 RESID 20 (L): N 121.172 121.172 119.958 1.214 RESID 20 (L): HA 4.132 4.132 3.928 0.204 RESID 20 (L): C 174.935 174.935 179.049 -4.114 RESID 20 (L): CA 57.876 57.876 58.189 -0.313 RESID 20 (L): CB 41.670 41.670 41.106 0.563 RESID 20 (L): H 8.102 8.102 8.131 -0.029 RESID 21 (A): N 120.754 120.754 121.518 -0.764 RESID 21 (A): HA 4.087 4.087 3.904 0.183 RESID 21 (A): C 177.689 177.689 180.006 -2.317 RESID 21 (A): CA 54.670 54.670 55.026 -0.356 RESID 21 (A): CB 17.987 17.987 18.065 -0.078 RESID 21 (A): H 7.864 7.864 8.118 -0.254 RESID 22 (L): N 119.357 119.357 119.346 0.011 RESID 22 (L): HA 4.177 4.177 3.982 0.195 RESID 22 (L): C 175.842 175.842 178.819 -2.977 RESID 22 (L): CA 57.057 57.057 58.099 -1.042 RESID 22 (L): CB 41.963 41.963 41.878 0.085 RESID 22 (L): H 7.901 7.901 8.370 -0.469 RESID 23 (R): N 120.416 120.416 119.521 0.895 RESID 23 (R): HA 4.151 4.151 3.909 0.242 RESID 23 (R): C 176.236 176.236 179.021 -2.785 RESID 23 (R): CA 58.534 58.534 59.910 -1.376 RESID 23 (R): CB 30.157 30.157 30.134 0.023 RESID 23 (R): H 7.890 7.890 7.945 -0.055 RESID 24 (I): N 121.088 121.088 119.607 1.481 RESID 24 (I): HA 3.877 3.877 3.579 0.298 RESID 24 (I): C 174.946 174.946 177.829 -2.883 RESID 24 (I): CA 63.614 63.614 65.334 -1.720 RESID 24 (I): CB 38.215 38.215 37.488 0.727 RESID 24 (I): H 8.254 8.254 8.263 -0.009 RESID 25 (A): N 124.216 124.216 122.141 2.075 RESID 25 (A): HA 4.222 4.222 3.862 0.360 RESID 25 (A): C 176.883 176.883 179.938 -3.055 RESID 25 (A): CA 54.073 54.073 55.120 -1.048 RESID 25 (A): CB 18.477 18.477 18.115 0.362 RESID 25 (A): H 8.053 8.053 8.087 -0.034 RESID 26 (Q): N 118.617 118.617 116.284 2.333 RESID 26 (Q): HA 4.203 4.203 4.053 0.150 RESID 26 (Q): C 174.564 174.564 178.689 -4.125 RESID 26 (Q): CA 57.219 57.219 58.343 -1.125 RESID 26 (Q): CB 28.869 28.869 28.552 0.317 RESID 26 (Q): H 8.269 8.269 8.346 -0.077 RESID 27 (S): N 116.340 116.340 116.360 -0.020 RESID 27 (S): HA 4.350 4.350 4.211 0.139 RESID 27 (S): C 172.902 172.902 176.343 -3.441 RESID 27 (S): CA 59.941 59.941 61.492 -1.551 RESID 27 (S): CB 63.458 63.458 63.040 0.418 RESID 27 (S): H 8.195 8.195 8.246 -0.051 RESID 28 (E): N 122.168 122.168 121.078 1.090 RESID 28 (E): HA 4.167 4.167 4.022 0.145 RESID 28 (E): C 174.568 174.568 178.674 -4.106 RESID 28 (E): CA 57.876 57.876 58.903 -1.027 RESID 28 (E): CB 29.960 29.960 29.530 0.430 RESID 28 (E): H 8.316 8.316 8.465 -0.149 RESID 29 (A): N 122.950 122.950 122.273 0.677 RESID 29 (A): HA 4.203 4.203 4.142 0.061 RESID 29 (A): C 176.938 176.938 179.217 -2.279 RESID 29 (A): CA 53.357 53.357 54.382 -1.025 RESID 29 (A): CB 18.853 18.853 18.978 -0.125 RESID 29 (A): H 8.029 8.029 8.092 -0.063 RESID 30 (E): N 119.092 119.092 116.604 2.488 RESID 30 (E): HA 4.154 4.154 4.192 -0.038 RESID 30 (E): C 174.531 174.531 177.010 -2.479 RESID 30 (E): CA 57.089 57.089 56.735 0.354 RESID 30 (E): CB 29.941 29.941 30.340 -0.399 RESID 30 (E): H 8.104 8.104 7.776 0.328 RESID 31 (L): N 122.322 122.322 119.373 2.949 RESID 31 (L): HA 4.288 4.288 4.003 0.285 RESID 31 (L): C 176.006 176.006 176.296 -0.290 RESID 31 (L): CA 55.698 55.698 55.863 -0.165 RESID 31 (L): CB 42.118 42.118 40.846 1.272 RESID 31 (L): H 8.016 8.016 8.004 0.012 RESID 32 (I): N 121.365 121.365 118.275 3.090 RESID 32 (I): HA 4.152 4.152 4.130 0.022 RESID 32 (I): CA 61.344 61.344 62.658 -1.314 RESID 32 (I): CB 38.529 38.529 38.069 0.460 RESID 32 (I): H 8.050 8.050 7.608 0.442 RESID 33 (S): N 120.203 120.203 116.058 4.145 RESID 33 (S): HA 4.409 4.409 4.404 0.005 RESID 33 (S): CA 58.468 58.468 58.053 0.414 RESID 33 (S): CB 64.021 64.021 61.780 2.241 RESID 33 (S): H 8.391 8.391 8.235 0.156 RESID 34 (D): N 123.136 123.136 123.184 -0.048 RESID 34 (D): HA 4.494 4.494 4.348 0.146 RESID 34 (D): C 175.121 175.121 176.955 -1.834 RESID 34 (D): CA 55.680 55.680 57.158 -1.478 RESID 34 (D): CB 40.678 40.678 41.082 -0.404 RESID 34 (D): H 8.629 8.629 8.060 0.569 RESID 35 (E): N 121.638 121.638 118.956 2.682 RESID 35 (E): HA 4.108 4.108 4.064 0.044 RESID 35 (E): C 174.886 174.886 178.322 -3.436 RESID 35 (E): CA 58.585 58.585 59.033 -0.448 RESID 35 (E): CB 29.533 29.533 28.988 0.544 RESID 35 (E): H 8.579 8.579 8.420 0.159 RESID 36 (A): N 123.946 123.946 123.040 0.906 RESID 36 (A): HA 4.229 4.229 4.006 0.223 RESID 36 (A): C 177.012 177.012 180.046 -3.034 RESID 36 (A): CA 53.808 53.808 55.052 -1.244 RESID 36 (A): CB 18.545 18.545 17.997 0.548 RESID 36 (A): H 8.235 8.235 7.906 0.329 RESID 37 (Q): N 118.885 118.885 118.177 0.708 RESID 37 (Q): HA 4.126 4.126 3.918 0.208 RESID 37 (Q): C 174.897 174.897 178.706 -3.809 RESID 37 (Q): CA 57.401 57.401 58.598 -1.197 RESID 37 (Q): CB 28.781 28.781 28.108 0.673 RESID 37 (Q): H 8.295 8.295 7.655 0.640 RESID 38 (A): N 124.163 124.163 122.780 1.383 RESID 38 (A): HA 4.174 4.174 3.918 0.256 RESID 38 (A): CA 54.096 54.096 55.223 -1.127 RESID 38 (A): CB 18.456 18.456 18.058 0.397 RESID 38 (A): H 8.217 8.217 8.233 -0.016 RESID 39 (D): N 119.226 119.226 119.439 -0.213 RESID 39 (D): HA 4.476 4.476 4.304 0.172 RESID 39 (D): CA 55.844 55.844 57.054 -1.210 RESID 39 (D): CB 40.979 40.979 40.701 0.278 RESID 39 (D): H 8.145 8.145 7.934 0.211 RESID 40 (L): N 121.976 121.976 119.784 2.192 RESID 40 (L): HA 4.065 4.065 3.823 0.242 RESID 40 (L): CA 57.130 57.130 58.077 -0.946 RESID 40 (L): CB 41.962 41.962 41.488 0.474 RESID 40 (L): H 8.018 8.018 8.058 -0.040 RESID 41 (A): N 121.547 121.547 121.955 -0.408 RESID 41 (A): HA 4.100 4.100 3.950 0.150 RESID 41 (A): CA 54.059 54.059 55.234 -1.175 RESID 41 (A): CB 18.196 18.196 18.456 -0.261 RESID 41 (A): H 8.076 8.076 8.017 0.059 RESID 42 (L): N 119.599 119.599 116.774 2.825 RESID 42 (L): HA 4.197 4.197 4.096 0.101 RESID 42 (L): CA 56.402 56.402 56.890 -0.488 RESID 42 (L): CB 42.026 42.026 41.836 0.190 RESID 42 (L): H 7.832 7.832 8.083 -0.251 RESID 43 (R): N 120.126 120.126 119.653 0.473 RESID 43 (R): HA 4.121 4.121 4.152 -0.031 RESID 43 (R): CA 57.678 57.678 58.276 -0.598 RESID 43 (R): CB 30.194 30.194 30.601 -0.407 RESID 43 (R): H 8.047 8.047 8.059 -0.012 RESID 44 (R): N 120.206 120.206 119.299 0.907 RESID 44 (R): HA 4.239 4.239 4.247 -0.008 RESID 44 (R): C 173.165 173.165 175.652 -2.487 RESID 44 (R): CA 57.111 57.111 56.277 0.834 RESID 44 (R): CB 30.592 30.592 29.372 1.220 RESID 44 (R): H 8.206 8.206 8.387 -0.181 RESID 45 (S): N 116.312 116.312 116.075 0.237 RESID 45 (S): HA 4.369 4.369 4.379 -0.010 RESID 45 (S): C 170.903 170.903 174.615 -3.712 RESID 45 (S): CA 59.151 59.151 58.147 1.004 RESID 45 (S): CB 63.539 63.539 62.460 1.079 RESID 45 (S): H 8.171 8.171 7.365 0.806 RESID 46 (L): N 123.524 123.524 126.199 -2.675 RESID 46 (L): HA 4.290 4.290 4.181 0.109 RESID 46 (L): CA 55.719 55.719 55.849 -0.130 RESID 46 (L): CB 42.071 42.071 42.377 -0.306 RESID 46 (L): H 8.168 8.168 7.697 0.471 RESID 47 (D): N 119.853 119.853 116.732 3.121 RESID 47 (D): HA 4.537 4.537 4.232 0.305 RESID 47 (D): C 173.143 173.143 176.467 -3.324 RESID 47 (D): CA 54.739 54.739 53.935 0.804 RESID 47 (D): CB 40.937 40.937 40.191 0.746 RESID 47 (D): H 8.154 8.154 8.158 -0.004 RESID 48 (S): N 114.867 114.867 115.946 -1.079 RESID 48 (S): HA 4.340 4.340 4.042 0.298 RESID 48 (S): C 170.816 170.816 174.965 -4.149 RESID 48 (S): CA 58.345 58.345 60.846 -2.501 RESID 48 (S): CB 63.835 63.835 63.169 0.666 RESID 48 (S): H 7.960 7.960 7.484 0.476 RESID 49 (Y): N 123.355 123.355 120.171 3.184 RESID 49 (Y): HA 4.735 4.735 4.651 0.084 RESID 49 (Y): CA 56.141 56.141 54.175 1.966 RESID 49 (Y): CB 38.144 38.144 37.045 1.099 RESID 49 (Y): H 8.102 8.102 7.582 0.520 RESID 50 (P): HA 4.427 4.427 4.453 -0.026 RESID 50 (P): C 173.908 173.908 176.400 -2.492 RESID 50 (P): CA 63.045 63.045 62.608 0.437 RESID 50 (P): CB 31.892 31.892 32.719 -0.827 RESID 51 (V): N 120.746 120.746 119.003 1.743 RESID 51 (V): HA 4.088 4.088 4.270 -0.182 RESID 51 (V): C 173.504 173.504 175.622 -2.118 RESID 51 (V): CA 62.302 62.302 61.684 0.618 RESID 51 (V): CB 32.866 32.866 33.058 -0.192 RESID 51 (V): H 8.270 8.270 8.097 0.173 RESID 52 (S): N 119.837 119.837 123.069 -3.232 RESID 52 (S): HA 4.429 4.429 4.627 -0.198 RESID 52 (S): C 171.799 171.799 173.532 -1.733 RESID 52 (S): CA 58.088 58.088 57.886 0.202 RESID 52 (S): CB 63.948 63.948 64.181 -0.233 RESID 52 (S): H 8.493 8.493 8.341 0.152 RESID 53 (K): N 123.948 123.948 122.097 1.851 RESID 53 (K): HA 4.271 4.271 4.409 -0.138 RESID 53 (K): C 173.547 173.547 175.171 -1.624 RESID 53 (K): CA 56.500 56.500 56.538 -0.038 RESID 53 (K): CB 32.967 32.967 33.571 -0.604 RESID 53 (K): H 8.531 8.531 8.404 0.127 RESID 54 (N): N 119.853 119.853 122.014 -2.161 RESID 54 (N): HA 4.699 4.699 4.880 -0.181 RESID 54 (N): C 172.115 172.115 173.913 -1.798 RESID 54 (N): CA 53.212 53.212 53.481 -0.269 RESID 54 (N): CB 38.801 38.801 39.378 -0.577 RESID 54 (N): H 8.532 8.532 8.702 -0.170 RESID 55 (D): N 121.271 121.271 118.130 3.141 RESID 55 (D): HA 4.574 4.574 4.769 -0.196 RESID 55 (D): C 174.105 174.105 176.712 -2.607 RESID 55 (D): CA 54.159 54.159 54.570 -0.411 RESID 55 (D): CB 41.040 41.040 42.101 -1.061 RESID 55 (D): H 8.297 8.297 8.286 0.011 RESID 56 (G): N 109.368 109.368 108.515 0.853 RESID 56 (G): C 171.941 171.941 174.661 -2.720 RESID 56 (G): CA 45.511 45.511 46.681 -1.170 RESID 56 (G): H 8.497 8.497 8.476 0.021 RESID 57 (T): N 113.628 113.628 112.591 1.037 RESID 57 (T): HA 4.275 4.275 4.289 -0.014 RESID 57 (T): C 171.744 171.744 173.977 -2.233 RESID 57 (T): CA 62.240 62.240 61.215 1.025 RESID 57 (T): CB 69.941 69.941 69.510 0.432 RESID 57 (T): H 8.156 8.156 7.507 0.649 RESID 58 (R): N 124.521 124.521 125.586 -1.065 RESID 58 (R): HA 4.620 4.620 4.643 -0.023 RESID 58 (R): C 171.187 171.187 175.655 -4.468 RESID 58 (R): CA 53.969 53.969 55.085 -1.116 RESID 58 (R): CB 30.146 30.146 30.392 -0.246 RESID 58 (R): H 8.322 8.322 8.346 -0.024 RESID 59 (P): HA 4.382 4.382 4.507 -0.125 RESID 59 (P): CA 62.903 62.903 62.639 0.264 RESID 59 (P): CB 32.193 32.193 32.827 -0.634 RESID 60 (K): N 122.142 122.142 118.846 3.296 RESID 60 (K): HA 4.203 4.203 4.542 -0.339 RESID 60 (K): CA 56.328 56.328 55.314 1.014 RESID 60 (K): CB 32.805 32.805 33.652 -0.847 RESID 60 (K): H 8.513 8.513 8.213 0.300 RESID 61 (M): N 122.695 122.695 123.342 -0.647 RESID 61 (M): HA 4.598 4.598 4.830 -0.232 RESID 61 (M): C 173.077 173.077 177.061 -3.984 RESID 61 (M): CA 55.296 55.296 54.265 1.031 RESID 61 (M): CB 34.491 34.491 32.871 1.620 RESID 61 (M): H 8.446 8.446 8.531 -0.085 RESID 62 (T): N 115.170 115.170 117.894 -2.724 RESID 62 (T): HA 4.620 4.620 4.597 0.023 RESID 62 (T): C 170.881 170.881 174.487 -3.606 RESID 62 (T): CA 59.858 59.858 59.911 -0.053 RESID 62 (T): CB 68.752 68.752 69.747 -0.995 RESID 62 (T): H 8.437 8.437 8.817 -0.380 RESID 63 (P): HA 4.274 4.274 4.112 0.163 RESID 63 (P): CA 65.374 65.374 66.058 -0.684 RESID 63 (P): CB 31.763 31.763 31.659 0.104 RESID 64 (E): N 118.596 118.596 117.470 1.126 RESID 64 (E): HA 4.063 4.063 4.060 0.003 RESID 64 (E): CA 59.613 59.613 59.362 0.251 RESID 64 (E): CB 29.017 29.017 29.137 -0.120 RESID 64 (E): H 8.813 8.813 7.882 0.931 RESID 65 (Q): N 121.250 121.250 118.816 2.434 RESID 65 (Q): HA 4.046 4.046 3.951 0.095 RESID 65 (Q): CA 58.116 58.116 59.384 -1.268 RESID 65 (Q): CB 28.711 28.711 28.689 0.023 RESID 65 (Q): H 7.964 7.964 7.501 0.463 RESID 66 (M): N 120.082 120.082 117.003 3.079 RESID 66 (M): HA 4.156 4.156 4.127 0.029 RESID 66 (M): CA 58.241 58.241 58.377 -0.136 RESID 66 (M): CB 32.558 32.558 31.434 1.124 RESID 66 (M): H 8.429 8.429 7.799 0.630 RESID 67 (A): N 122.222 122.222 123.469 -1.247 RESID 67 (A): HA 4.157 4.157 3.968 0.189 RESID 67 (A): CA 54.271 54.271 55.089 -0.818 RESID 67 (A): CB 18.279 18.279 17.883 0.396 RESID 67 (A): H 8.106 8.106 8.103 0.003 RESID 68 (K): N 120.031 120.031 118.870 1.161 RESID 68 (K): HA 4.127 4.127 3.930 0.197 RESID 68 (K): CA 58.373 58.373 59.514 -1.141 RESID 68 (K): CB 32.604 32.604 32.129 0.475 RESID 68 (K): H 7.815 7.815 8.441 -0.626 RESID 69 (E): N 119.896 119.896 119.462 0.434 RESID 69 (E): HA 4.123 4.123 4.092 0.031 RESID 69 (E): CA 58.549 58.549 59.349 -0.800 RESID 69 (E): CB 29.410 29.410 29.451 -0.042 RESID 69 (E): H 8.149 8.149 8.243 -0.094 RESID 70 (M): N 119.261 119.261 119.359 -0.098 RESID 70 (M): HA 4.434 4.434 4.070 0.364 RESID 70 (M): C 174.607 174.607 178.796 -4.189 RESID 70 (M): CA 56.884 56.884 59.533 -2.649 RESID 70 (M): CB 32.159 32.159 32.425 -0.266 RESID 70 (M): H 8.215 8.215 8.693 -0.478 RESID 71 (S): N 115.618 115.618 114.233 1.385 RESID 71 (S): HA 4.265 4.265 4.207 0.058 RESID 71 (S): CA 60.463 60.463 61.761 -1.298 RESID 71 (S): CB 63.135 63.135 62.918 0.217 RESID 71 (S): H 8.161 8.161 8.415 -0.254 RESID 72 (E): N 122.328 122.328 121.551 0.777 RESID 72 (E): HA 4.113 4.113 4.488 -0.375 RESID 72 (E): CA 58.116 58.116 58.724 -0.608 RESID 72 (E): CB 29.427 29.427 29.802 -0.375 RESID 72 (E): H 8.247 8.247 7.892 0.355 RESID 73 (F): N 120.564 120.564 119.696 0.868 RESID 73 (F): HA 4.400 4.400 4.270 0.130 RESID 73 (F): CA 59.497 59.497 60.983 -1.486 RESID 73 (F): CB 39.182 39.182 39.804 -0.622 RESID 73 (F): H 8.126 8.126 8.315 -0.189 RESID 74 (L): N 120.761 120.761 117.796 2.965 RESID 74 (L): HA 4.152 4.152 4.261 -0.109 RESID 74 (L): CA 55.890 55.890 56.750 -0.860 RESID 74 (L): CB 42.106 42.106 42.545 -0.439 RESID 74 (L): H 8.127 8.127 8.518 -0.391 RESID 75 (S): N 115.178 115.178 111.227 3.951 RESID 75 (S): HA 4.357 4.357 4.533 -0.176 RESID 75 (S): CA 58.921 58.921 56.882 2.039 RESID 75 (S): CB 63.534 63.534 64.718 -1.184 RESID 75 (S): H 8.003 8.003 7.346 0.657 RESID 76 (R): N 122.367 122.367 122.838 -0.471 RESID 76 (R): HA 4.314 4.314 4.014 0.300 RESID 76 (R): CA 56.406 56.406 58.967 -2.561 RESID 76 (R): CB 30.832 30.832 30.363 0.469 RESID 76 (R): H 7.985 7.985 8.564 -0.579 RESID 77 (G): N 109.723 109.723 106.355 3.368 RESID 77 (G): CA 44.400 44.400 44.091 0.309 RESID 77 (G): H 8.151 8.151 8.501 -0.350 RESID 78 (P): HA 4.365 4.365 4.288 0.077 RESID 78 (P): C 173.976 173.976 176.634 -2.658 RESID 78 (P): CA 63.226 63.226 63.380 -0.154 RESID 78 (P): CB 32.028 32.028 31.714 0.314 N HA C CA CB H RESID 8 (Q): 2.739 0.007 -3.294 -0.632 0.889 -0.188 RESID 9 (A): 0.635 0.099 -2.044 -0.336 0.223 0.384 RESID 10 (V): 1.316 0.060 -2.933 0.174 0.778 -0.028 RESID 11 (L): 1.121 0.282 -1.258 -0.864 0.080 -0.820 RESID 12 (E): 2.179 0.281 -3.669 -0.841 0.273 0.120 RESID 13 (Q): 1.154 -0.188 -3.933 -0.070 -0.291 -0.344 RESID 14 (E): -0.596 0.061 -2.399 -0.364 -0.164 0.195 RESID 15 (R): 2.068 0.033 -2.548 -0.137 0.021 -0.394 RESID 16 (R): -0.328 -0.174 -1.566 -0.134 -0.238 -0.148 RESID 17 (D): 1.869 0.165 -2.334 -0.394 -0.866 0.390 RESID 18 (R): 3.101 0.216 -2.917 -0.497 -0.093 0.081 RESID 19 (E): -0.090 0.093 -6.294 -0.358 -0.154 0.027 RESID 20 (L): 1.214 0.204 -4.114 -0.313 0.563 -0.029 RESID 21 (A): -0.764 0.183 -2.317 -0.356 -0.078 -0.254 RESID 22 (L): 0.011 0.195 -2.977 -1.042 0.085 -0.469 RESID 23 (R): 0.895 0.242 -2.785 -1.376 0.023 -0.055 RESID 24 (I): 1.481 0.298 -2.883 -1.720 0.727 -0.009 RESID 25 (A): 2.075 0.360 -3.055 -1.048 0.362 -0.034 RESID 26 (Q): 2.333 0.150 -4.125 -1.125 0.317 -0.077 RESID 27 (S): -0.020 0.139 -3.441 -1.551 0.418 -0.051 RESID 28 (E): 1.090 0.145 -4.106 -1.027 0.430 -0.149 RESID 29 (A): 0.677 0.061 -2.279 -1.025 -0.125 -0.063 RESID 30 (E): 2.488 -0.038 -2.479 0.354 -0.399 0.328 RESID 31 (L): 2.949 0.285 -0.290 -0.165 1.272 0.012 RESID 32 (I): 3.090 0.022 ----- -1.314 0.460 0.442 RESID 33 (S): 4.145 0.005 ----- 0.414 2.241 0.156 RESID 34 (D): -0.048 0.146 -1.834 -1.478 -0.404 0.569 RESID 35 (E): 2.682 0.044 -3.436 -0.448 0.544 0.159 RESID 36 (A): 0.906 0.223 -3.034 -1.244 0.548 0.329 RESID 37 (Q): 0.708 0.208 -3.809 -1.197 0.673 0.640 RESID 38 (A): 1.383 0.256 ----- -1.127 0.397 -0.016 RESID 39 (D): -0.213 0.172 ----- -1.210 0.278 0.211 RESID 40 (L): 2.192 0.242 ----- -0.946 0.474 -0.040 RESID 41 (A): -0.408 0.150 ----- -1.175 -0.261 0.059 RESID 42 (L): 2.825 0.101 ----- -0.488 0.190 -0.251 RESID 43 (R): 0.473 -0.031 ----- -0.598 -0.407 -0.012 RESID 44 (R): 0.907 -0.008 -2.487 0.834 1.220 -0.181 RESID 45 (S): 0.237 -0.010 -3.712 1.004 1.079 0.806 RESID 46 (L): -2.675 0.109 ----- -0.130 -0.306 0.471 RESID 47 (D): 3.121 0.305 -3.324 0.804 0.746 -0.004 RESID 48 (S): -1.079 0.298 -4.149 -2.501 0.666 0.476 RESID 49 (Y): 3.184 0.084 ----- 1.966 1.099 0.520 RESID 50 (P): ----- -0.026 -2.492 0.437 -0.827 ----- RESID 51 (V): 1.743 -0.182 -2.118 0.618 -0.192 0.173 RESID 52 (S): -3.232 -0.198 -1.733 0.202 -0.233 0.152 RESID 53 (K): 1.851 -0.138 -1.624 -0.038 -0.604 0.127 RESID 54 (N): -2.161 -0.181 -1.798 -0.269 -0.577 -0.170 RESID 55 (D): 3.141 -0.196 -2.607 -0.411 -1.061 0.011 RESID 56 (G): 0.853 ----- -2.720 -1.170 ----- 0.021 RESID 57 (T): 1.037 -0.014 -2.233 1.025 0.432 0.649 RESID 58 (R): -1.065 -0.023 -4.468 -1.116 -0.246 -0.024 RESID 59 (P): ----- -0.125 ----- 0.264 -0.634 ----- RESID 60 (K): 3.296 -0.339 ----- 1.014 -0.847 0.300 RESID 61 (M): -0.647 -0.232 -3.984 1.031 1.620 -0.085 RESID 62 (T): -2.724 0.023 -3.606 -0.053 -0.995 -0.380 RESID 63 (P): ----- 0.163 ----- -0.684 0.104 ----- RESID 64 (E): 1.126 0.003 ----- 0.251 -0.120 0.931 RESID 65 (Q): 2.434 0.095 ----- -1.268 0.023 0.463 RESID 66 (M): 3.079 0.029 ----- -0.136 1.124 0.630 RESID 67 (A): -1.247 0.189 ----- -0.818 0.396 0.003 RESID 68 (K): 1.161 0.197 ----- -1.141 0.475 -0.626 RESID 69 (E): 0.434 0.031 ----- -0.800 -0.042 -0.094 RESID 70 (M): -0.098 0.364 -4.189 -2.649 -0.266 -0.478 RESID 71 (S): 1.385 0.058 ----- -1.298 0.217 -0.254 RESID 72 (E): 0.777 -0.375 ----- -0.608 -0.375 0.355 RESID 73 (F): 0.868 0.130 ----- -1.486 -0.622 -0.189 RESID 74 (L): 2.965 -0.109 ----- -0.860 -0.439 -0.391 RESID 75 (S): 3.951 -0.176 ----- 2.039 -1.184 0.657 RESID 76 (R): -0.471 0.300 ----- -2.561 0.469 -0.579 RESID 77 (G): 3.368 ----- ----- 0.309 ----- -0.350 RESID 78 (P): ----- 0.077 -2.658 -0.154 0.314 ----- DATA CS_STAT_INFO N RMS: 1.948 ppm Count: 68 Average Difference: -1.065 +/- 1.643 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 74 Average Difference: -0.082 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 3.109 ppm Count: 46 Average Difference: 2.937 +/- 1.032 ppm DATA CS_STAT_INFO CA RMS: 1.042 ppm Count: 72 Average Difference: 0.495 +/- 0.923 ppm DATA CS_STAT_INFO CB RMS: 0.662 ppm Count: 70 Average Difference: -0.146 +/- 0.650 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 68 Average Difference: -0.048 +/- 0.356 ppm