For BMRB entry 19303: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 124.755 0.506 RESID 156 (E): CA 54.943 54.943 54.575 0.368 RESID 156 (E): CB 29.595 29.595 30.288 -0.693 RESID 156 (E): H 8.256 8.256 8.142 0.114 RESID 157 (P): HA 4.218 4.218 4.532 -0.314 RESID 157 (P): CA 63.554 63.554 62.944 0.610 RESID 157 (P): CB 32.001 32.001 32.495 -0.494 RESID 158 (S): N 115.564 115.564 120.789 -5.225 RESID 158 (S): HA 4.147 4.147 4.244 -0.097 RESID 158 (S): CA 58.796 58.796 60.188 -1.392 RESID 158 (S): CB 63.301 63.301 63.131 0.170 RESID 158 (S): H 8.260 8.260 8.553 -0.293 RESID 159 (L): N 127.034 127.034 122.925 4.109 RESID 159 (L): HA 4.016 4.016 4.064 -0.048 RESID 159 (L): CA 57.781 57.781 57.752 0.029 RESID 159 (L): CB 41.496 41.496 41.667 -0.171 RESID 159 (L): H 8.196 8.196 8.343 -0.147 RESID 160 (L): N 119.250 119.250 114.051 5.199 RESID 160 (L): HA 3.692 3.692 4.313 -0.621 RESID 160 (L): CA 58.756 58.756 57.988 0.768 RESID 160 (L): CB 41.428 41.428 41.306 0.122 RESID 160 (L): H 7.838 7.838 7.351 0.487 RESID 161 (R): N 117.503 117.503 119.687 -2.184 RESID 161 (R): HA 3.763 3.763 4.403 -0.640 RESID 161 (R): CA 59.026 59.026 58.828 0.198 RESID 161 (R): CB 29.801 29.801 30.066 -0.265 RESID 161 (R): H 7.550 7.550 8.326 -0.776 RESID 162 (T): N 116.102 116.102 114.860 1.242 RESID 162 (T): HA 4.252 4.252 4.352 -0.100 RESID 162 (T): CA 63.719 63.719 65.947 -2.228 RESID 162 (T): CB 66.712 66.712 69.847 -3.135 RESID 162 (T): H 7.743 7.743 8.377 -0.634 RESID 163 (V): N 119.306 119.306 120.893 -1.587 RESID 163 (V): HA 3.374 3.374 3.765 -0.391 RESID 163 (V): CA 65.770 65.770 65.464 0.306 RESID 163 (V): CB 31.670 31.670 30.470 1.200 RESID 163 (V): H 8.029 8.029 7.934 0.095 RESID 164 (Q): N 116.563 116.563 117.412 -0.849 RESID 164 (Q): HA 3.639 3.639 3.870 -0.231 RESID 164 (Q): CA 58.337 58.337 58.604 -0.267 RESID 164 (Q): CB 28.678 28.678 27.705 0.973 RESID 164 (Q): H 8.055 8.055 7.929 0.126 RESID 165 (Q): N 114.540 114.540 116.898 -2.358 RESID 165 (Q): HA 3.940 3.940 4.206 -0.266 RESID 165 (Q): CA 55.530 55.530 55.248 0.282 RESID 165 (Q): CB 29.250 29.250 28.910 0.340 RESID 165 (Q): H 7.028 7.028 7.295 -0.267 RESID 166 (I): N 125.636 125.636 124.297 1.339 RESID 166 (I): HA 3.359 3.359 3.733 -0.374 RESID 166 (I): CA 60.282 60.282 59.925 0.357 RESID 166 (I): CB 37.612 37.612 37.809 -0.196 RESID 166 (I): H 7.141 7.141 8.174 -1.033 RESID 167 (P): HA 3.928 3.928 4.435 -0.507 RESID 167 (P): CA 64.385 64.385 63.303 1.082 RESID 167 (P): CB 31.718 31.718 31.991 -0.273 RESID 168 (G): N 108.788 108.788 111.056 -2.268 RESID 168 (G): CA 44.989 44.989 45.021 -0.032 RESID 168 (G): H 8.026 8.026 8.252 -0.226 RESID 169 (V): N 121.103 121.103 123.510 -2.407 RESID 169 (V): HA 3.670 3.670 3.686 -0.016 RESID 169 (V): CA 64.709 64.709 65.190 -0.481 RESID 169 (V): CB 30.920 30.920 32.158 -1.238 RESID 169 (V): H 7.603 7.603 7.615 -0.012 RESID 170 (G): N 106.137 106.137 106.050 0.087 RESID 170 (G): CA 44.872 44.872 44.708 0.164 RESID 170 (G): H 7.481 7.481 7.906 -0.425 RESID 171 (K): N 116.989 116.989 122.622 -5.633 RESID 171 (K): HA 3.793 3.793 3.892 -0.099 RESID 171 (K): CA 59.141 59.141 58.390 0.751 RESID 171 (K): CB 33.067 33.067 32.103 0.964 RESID 171 (K): H 8.273 8.273 8.660 -0.387 RESID 172 (V): N 118.550 118.550 118.517 0.033 RESID 172 (V): HA 3.701 3.701 3.902 -0.201 RESID 172 (V): CA 64.800 64.800 64.747 0.053 RESID 172 (V): CB 31.979 31.979 31.573 0.406 RESID 172 (V): H 8.165 8.165 7.537 0.628 RESID 173 (K): N 115.404 115.404 119.013 -3.609 RESID 173 (K): HA 4.108 4.108 4.228 -0.120 RESID 173 (K): CA 57.063 57.063 57.440 -0.376 RESID 173 (K): CB 33.061 33.061 32.625 0.436 RESID 173 (K): H 7.432 7.432 8.377 -0.945 RESID 174 (A): N 120.967 120.967 123.521 -2.554 RESID 174 (A): HA 3.728 3.728 4.049 -0.321 RESID 174 (A): CA 57.049 57.049 56.854 0.195 RESID 174 (A): CB 16.633 16.633 16.412 0.221 RESID 174 (A): H 7.164 7.164 8.448 -1.284 RESID 175 (P): HA 3.989 3.989 4.273 -0.284 RESID 175 (P): CA 65.795 65.795 65.265 0.530 RESID 175 (P): CB 30.763 30.763 31.559 -0.796 RESID 176 (L): N 116.715 116.715 120.044 -3.329 RESID 176 (L): HA 3.885 3.885 4.218 -0.333 RESID 176 (L): CA 57.190 57.190 57.660 -0.470 RESID 176 (L): CB 41.483 41.483 41.732 -0.249 RESID 176 (L): H 6.565 6.565 7.158 -0.593 RESID 177 (L): N 119.180 119.180 118.580 0.600 RESID 177 (L): HA 3.916 3.916 4.119 -0.203 RESID 177 (L): CA 57.823 57.823 57.077 0.746 RESID 177 (L): CB 42.464 42.464 41.892 0.572 RESID 177 (L): H 7.520 7.520 8.475 -0.955 RESID 178 (L): N 118.057 118.057 120.594 -2.537 RESID 178 (L): HA 3.977 3.977 4.167 -0.190 RESID 178 (L): CA 56.707 56.707 57.702 -0.995 RESID 178 (L): CB 41.464 41.464 41.859 -0.395 RESID 178 (L): H 7.599 7.599 7.785 -0.186 RESID 179 (Q): N 116.676 116.676 118.221 -1.545 RESID 179 (Q): HA 3.789 3.789 4.038 -0.249 RESID 179 (Q): CA 58.106 58.106 58.719 -0.613 RESID 179 (Q): CB 28.524 28.524 28.483 0.041 RESID 179 (Q): H 7.251 7.251 8.063 -0.812 RESID 180 (K): N 116.819 116.819 115.458 1.361 RESID 180 (K): HA 3.770 3.770 4.336 -0.566 RESID 180 (K): CA 56.408 56.408 57.058 -0.650 RESID 180 (K): CB 33.350 33.350 34.200 -0.850 RESID 180 (K): H 6.685 6.685 7.528 -0.843 RESID 181 (F): N 117.515 117.515 118.500 -0.985 RESID 181 (F): HA 4.730 4.730 4.889 -0.159 RESID 181 (F): CA 53.829 53.829 55.119 -1.290 RESID 181 (F): CB 39.551 39.551 40.032 -0.481 RESID 181 (F): H 8.018 8.018 8.057 -0.039 RESID 182 (P): HA 4.562 4.562 4.168 0.394 RESID 182 (P): CA 64.890 64.890 64.988 -0.098 RESID 182 (P): CB 31.440 31.440 32.118 -0.678 RESID 183 (S): N 112.252 112.252 109.373 2.879 RESID 183 (S): HA 4.559 4.559 4.603 -0.044 RESID 183 (S): CA 56.630 56.630 56.981 -0.351 RESID 183 (S): CB 66.761 66.761 64.812 1.949 RESID 183 (S): H 7.441 7.441 7.829 -0.388 RESID 184 (I): N 122.959 122.959 121.247 1.712 RESID 184 (I): HA 3.536 3.536 3.702 -0.166 RESID 184 (I): CA 63.476 63.476 64.066 -0.589 RESID 184 (I): CB 37.076 37.076 37.044 0.032 RESID 184 (I): H 9.023 9.023 8.621 0.402 RESID 185 (Q): N 122.211 122.211 120.588 1.623 RESID 185 (Q): HA 3.699 3.699 3.964 -0.265 RESID 185 (Q): CA 59.718 59.718 58.860 0.858 RESID 185 (Q): CB 27.302 27.302 28.604 -1.302 RESID 185 (Q): H 8.497 8.497 8.200 0.297 RESID 186 (Q): N 117.236 117.236 118.489 -1.253 RESID 186 (Q): HA 3.887 3.887 4.129 -0.242 RESID 186 (Q): CA 58.793 58.793 57.727 1.065 RESID 186 (Q): CB 29.662 29.662 28.700 0.962 RESID 186 (Q): H 7.534 7.534 7.972 -0.438 RESID 187 (L): N 121.185 121.185 122.642 -1.457 RESID 187 (L): HA 3.351 3.351 4.015 -0.664 RESID 187 (L): CA 57.638 57.638 58.568 -0.930 RESID 187 (L): CB 41.889 41.889 41.496 0.393 RESID 187 (L): H 7.865 7.865 8.908 -1.043 RESID 188 (S): N 111.786 111.786 113.212 -1.426 RESID 188 (S): HA 3.348 3.348 4.093 -0.745 RESID 188 (S): CA 60.666 60.666 60.944 -0.278 RESID 188 (S): CB 64.028 64.028 62.682 1.346 RESID 188 (S): H 7.942 7.942 7.733 0.209 RESID 189 (N): N 116.719 116.719 118.587 -1.868 RESID 189 (N): HA 4.564 4.564 4.956 -0.392 RESID 189 (N): CA 52.798 52.798 52.011 0.787 RESID 189 (N): CB 39.994 39.994 39.265 0.729 RESID 189 (N): H 6.890 6.890 7.863 -0.973 RESID 190 (A): N 124.825 124.825 124.178 0.647 RESID 190 (A): HA 4.006 4.006 4.399 -0.393 RESID 190 (A): CA 52.394 52.394 52.704 -0.310 RESID 190 (A): CB 18.955 18.955 18.920 0.035 RESID 190 (A): H 6.753 6.753 7.719 -0.966 RESID 191 (S): N 119.395 119.395 116.724 2.671 RESID 191 (S): HA 4.220 4.220 4.261 -0.041 RESID 191 (S): CA 57.078 57.078 59.151 -2.073 RESID 191 (S): CB 64.365 64.365 63.310 1.055 RESID 191 (S): H 8.693 8.693 8.304 0.389 RESID 192 (I): N 121.860 121.860 126.485 -4.625 RESID 192 (I): HA 3.419 3.419 3.686 -0.267 RESID 192 (I): CA 64.403 64.403 64.560 -0.157 RESID 192 (I): CB 36.752 36.752 37.265 -0.513 RESID 192 (I): H 8.560 8.560 8.654 -0.094 RESID 193 (G): N 106.916 106.916 106.242 0.674 RESID 193 (G): CA 46.856 46.856 47.449 -0.593 RESID 193 (G): H 8.328 8.328 8.830 -0.502 RESID 194 (E): N 121.395 121.395 121.727 -0.332 RESID 194 (E): HA 3.987 3.987 4.194 -0.207 RESID 194 (E): CA 59.029 59.029 58.318 0.711 RESID 194 (E): CB 30.277 30.277 29.554 0.723 RESID 194 (E): H 7.551 7.551 7.632 -0.081 RESID 195 (L): N 119.753 119.753 119.819 -0.066 RESID 195 (L): HA 3.855 3.855 3.842 0.013 RESID 195 (L): CA 57.809 57.809 57.807 0.002 RESID 195 (L): CB 43.543 43.543 42.142 1.401 RESID 195 (L): H 7.927 7.927 8.020 -0.093 RESID 196 (E): N 121.200 121.200 119.876 1.324 RESID 196 (E): HA 3.591 3.591 4.228 -0.637 RESID 196 (E): CA 58.906 58.906 58.728 0.178 RESID 196 (E): CB 28.937 28.937 29.683 -0.746 RESID 196 (E): H 9.059 9.059 8.831 0.228 RESID 197 (Q): N 116.723 116.723 118.458 -1.735 RESID 197 (Q): HA 3.917 3.917 4.122 -0.205 RESID 197 (Q): CA 58.000 58.000 57.915 0.085 RESID 197 (Q): CB 28.858 28.858 28.403 0.455 RESID 197 (Q): H 7.060 7.060 7.821 -0.761 RESID 198 (V): N 115.154 115.154 116.737 -1.583 RESID 198 (V): HA 4.030 4.030 4.043 -0.013 RESID 198 (V): CA 63.803 63.803 63.886 -0.083 RESID 198 (V): CB 33.803 33.803 33.645 0.158 RESID 198 (V): H 7.451 7.451 7.453 -0.002 RESID 199 (V): N 106.495 106.495 116.984 -10.489 RESID 199 (V): HA 4.539 4.539 4.281 0.258 RESID 199 (V): CA 60.613 60.613 62.545 -1.932 RESID 199 (V): CB 34.014 34.014 35.649 -1.635 RESID 199 (V): H 7.576 7.576 7.695 -0.119 RESID 200 (G): N 111.200 111.200 107.831 3.369 RESID 200 (G): CA 44.769 44.769 45.902 -1.133 RESID 200 (G): H 7.981 7.981 7.341 0.640 RESID 201 (Q): N 119.688 119.688 123.579 -3.891 RESID 201 (Q): HA 3.610 3.610 4.119 -0.509 RESID 201 (Q): CA 60.571 60.571 59.556 1.014 RESID 201 (Q): CB 27.228 27.228 28.628 -1.400 RESID 201 (Q): H 8.498 8.498 8.793 -0.295 RESID 202 (A): N 122.373 122.373 121.320 1.053 RESID 202 (A): HA 3.935 3.935 4.068 -0.133 RESID 202 (A): CA 55.606 55.606 54.272 1.334 RESID 202 (A): CB 17.746 17.746 17.963 -0.217 RESID 202 (A): H 8.291 8.291 8.185 0.106 RESID 203 (V): N 119.328 119.328 120.618 -1.290 RESID 203 (V): HA 3.618 3.618 3.455 0.163 RESID 203 (V): CA 65.113 65.113 66.762 -1.649 RESID 203 (V): CB 31.085 31.085 31.493 -0.408 RESID 203 (V): H 8.358 8.358 7.894 0.464 RESID 204 (A): N 123.342 123.342 119.514 3.828 RESID 204 (A): HA 3.599 3.599 3.900 -0.301 RESID 204 (A): CA 55.888 55.888 55.208 0.680 RESID 204 (A): CB 19.929 19.929 18.204 1.725 RESID 204 (A): H 7.885 7.885 8.360 -0.475 RESID 205 (Q): N 114.955 114.955 115.475 -0.520 RESID 205 (Q): HA 3.762 3.762 4.144 -0.382 RESID 205 (Q): CA 59.079 59.079 58.590 0.489 RESID 205 (Q): CB 28.052 28.052 28.702 -0.650 RESID 205 (Q): H 7.683 7.683 7.719 -0.036 RESID 206 (Q): N 120.118 120.118 119.983 0.135 RESID 206 (Q): HA 3.950 3.950 4.177 -0.227 RESID 206 (Q): CA 59.072 59.072 58.748 0.324 RESID 206 (Q): CB 28.886 28.886 29.236 -0.350 RESID 206 (Q): H 7.339 7.339 8.061 -0.722 RESID 207 (I): N 121.817 121.817 118.987 2.830 RESID 207 (I): HA 3.440 3.440 3.676 -0.236 RESID 207 (I): CA 65.448 65.448 65.202 0.246 RESID 207 (I): CB 38.070 38.070 37.434 0.636 RESID 207 (I): H 8.464 8.464 8.355 0.109 RESID 208 (H): N 117.120 117.120 120.102 -2.982 RESID 208 (H): HA 4.375 4.375 4.323 0.052 RESID 208 (H): CA 59.657 59.657 59.118 0.539 RESID 208 (H): CB 28.715 28.715 30.103 -1.388 RESID 208 (H): H 8.171 8.171 7.643 0.528 RESID 209 (A): N 121.488 121.488 118.776 2.712 RESID 209 (A): HA 3.832 3.832 3.905 -0.073 RESID 209 (A): CA 54.755 54.755 52.707 2.048 RESID 209 (A): CB 18.039 18.039 18.904 -0.865 RESID 209 (A): H 8.131 8.131 7.209 0.922 RESID 210 (F): N 119.874 119.874 121.419 -1.545 RESID 210 (F): HA 3.849 3.849 3.995 -0.146 RESID 210 (F): CA 61.382 61.382 61.812 -0.430 RESID 210 (F): CB 39.206 39.206 39.300 -0.094 RESID 210 (F): H 7.771 7.771 8.182 -0.411 RESID 211 (F): N 113.116 113.116 115.332 -2.216 RESID 211 (F): HA 4.218 4.218 4.566 -0.348 RESID 211 (F): CA 60.337 60.337 58.695 1.642 RESID 211 (F): CB 39.664 39.664 37.713 1.951 RESID 211 (F): H 7.296 7.296 7.457 -0.161 RESID 212 (T): N 111.426 111.426 114.183 -2.757 RESID 212 (T): HA 4.182 4.182 4.141 0.042 RESID 212 (T): CA 62.434 62.434 65.181 -2.747 RESID 212 (T): CB 69.944 69.944 68.623 1.321 RESID 212 (T): H 7.328 7.328 7.395 -0.067 RESID 213 (Q): N 123.682 123.682 119.770 3.912 RESID 213 (Q): HA 4.410 4.410 4.653 -0.243 RESID 213 (Q): CA 54.441 54.441 53.092 1.349 RESID 213 (Q): CB 29.136 29.136 30.016 -0.880 RESID 213 (Q): H 7.557 7.557 7.426 0.131 RESID 214 (P): HA 4.176 4.176 4.338 -0.162 RESID 214 (P): CA 63.466 63.466 63.078 0.388 RESID 214 (P): CB 31.987 31.987 31.989 -0.002 N HA C CA CB H RESID 157 (P): ----- -0.314 ----- 0.610 -0.494 ----- RESID 158 (S): -5.225 -0.097 ----- -1.392 0.170 -0.293 RESID 159 (L): 4.109 -0.048 ----- 0.029 -0.171 -0.147 RESID 160 (L): 5.199 -0.621 ----- 0.768 0.122 0.487 RESID 161 (R): -2.184 -0.640 ----- 0.198 -0.265 -0.776 RESID 162 (T): 1.242 -0.100 ----- -2.228 -3.135 -0.634 RESID 163 (V): -1.587 -0.391 ----- 0.306 1.200 0.095 RESID 164 (Q): -0.849 -0.231 ----- -0.267 0.973 0.126 RESID 165 (Q): -2.358 -0.266 ----- 0.282 0.340 -0.267 RESID 166 (I): 1.339 -0.374 ----- 0.357 -0.196 -1.033 RESID 167 (P): ----- -0.507 ----- 1.082 -0.273 ----- RESID 168 (G): -2.268 ----- ----- -0.032 ----- -0.226 RESID 169 (V): -2.407 -0.016 ----- -0.481 -1.238 -0.012 RESID 170 (G): 0.087 ----- ----- 0.164 ----- -0.425 RESID 171 (K): -5.633 -0.099 ----- 0.751 0.964 -0.387 RESID 172 (V): 0.033 -0.201 ----- 0.053 0.406 0.628 RESID 173 (K): -3.609 -0.120 ----- -0.376 0.436 -0.945 RESID 174 (A): -2.554 -0.321 ----- 0.195 0.221 -1.284 RESID 175 (P): ----- -0.284 ----- 0.530 -0.796 ----- RESID 176 (L): -3.329 -0.333 ----- -0.470 -0.249 -0.593 RESID 177 (L): 0.600 -0.203 ----- 0.746 0.572 -0.955 RESID 178 (L): -2.537 -0.190 ----- -0.995 -0.395 -0.186 RESID 179 (Q): -1.545 -0.249 ----- -0.613 0.041 -0.812 RESID 180 (K): 1.361 -0.566 ----- -0.650 -0.850 -0.843 RESID 181 (F): -0.985 -0.159 ----- -1.290 -0.481 -0.039 RESID 182 (P): ----- 0.394 ----- -0.098 -0.678 ----- RESID 183 (S): 2.879 -0.044 ----- -0.351 1.949 -0.388 RESID 184 (I): 1.712 -0.166 ----- -0.589 0.032 0.402 RESID 185 (Q): 1.623 -0.265 ----- 0.858 -1.302 0.297 RESID 186 (Q): -1.253 -0.242 ----- 1.065 0.962 -0.438 RESID 187 (L): -1.457 -0.664 ----- -0.930 0.393 -1.043 RESID 188 (S): -1.426 -0.745 ----- -0.278 1.346 0.209 RESID 189 (N): -1.868 -0.392 ----- 0.787 0.729 -0.973 RESID 190 (A): 0.647 -0.393 ----- -0.310 0.035 -0.966 RESID 191 (S): 2.671 -0.041 ----- -2.073 1.055 0.389 RESID 192 (I): -4.625 -0.267 ----- -0.157 -0.513 -0.094 RESID 193 (G): 0.674 ----- ----- -0.593 ----- -0.502 RESID 194 (E): -0.332 -0.207 ----- 0.711 0.723 -0.081 RESID 195 (L): -0.066 0.013 ----- 0.002 1.401 -0.093 RESID 196 (E): 1.324 -0.637 ----- 0.178 -0.746 0.228 RESID 197 (Q): -1.735 -0.205 ----- 0.085 0.455 -0.761 RESID 198 (V): -1.583 -0.013 ----- -0.083 0.158 -0.002 RESID 199 (V): -10.489 0.258 ----- -1.932 -1.635 -0.119 RESID 200 (G): 3.369 ----- ----- -1.133 ----- 0.640 RESID 201 (Q): -3.891 -0.509 ----- 1.014 -1.400 -0.295 RESID 202 (A): 1.053 -0.133 ----- 1.334 -0.217 0.106 RESID 203 (V): -1.290 0.163 ----- -1.649 -0.408 0.464 RESID 204 (A): 3.828 -0.301 ----- 0.680 1.725 -0.475 RESID 205 (Q): -0.520 -0.382 ----- 0.489 -0.650 -0.036 RESID 206 (Q): 0.135 -0.227 ----- 0.324 -0.350 -0.722 RESID 207 (I): 2.830 -0.236 ----- 0.246 0.636 0.109 RESID 208 (H): -2.982 0.052 ----- 0.539 -1.388 0.528 RESID 209 (A): 2.712 -0.073 ----- 2.048 -0.865 0.922 RESID 210 (F): -1.545 -0.146 ----- -0.430 -0.094 -0.411 RESID 211 (F): -2.216 -0.348 ----- 1.642 1.951 -0.161 RESID 212 (T): -2.757 0.042 ----- -2.747 1.321 -0.067 RESID 213 (Q): 3.912 -0.243 ----- 1.349 -0.880 0.131 RESID 214 (P): ----- -0.162 ----- 0.388 -0.002 ----- DATA CS_STAT_INFO N RMS: 2.862 ppm Count: 54 Average Difference: 0.616 +/- 2.821 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 62 Average Difference: 0.192 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.945 ppm Count: 59 Average Difference: 0.033 +/- 0.952 ppm DATA CS_STAT_INFO CB RMS: 0.955 ppm Count: 55 Average Difference: 0.001 +/- 0.963 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 54 Average Difference: 0.215 +/- 0.505 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 124.064 1.197 RESID 156 (E): CA 54.943 54.943 54.650 0.293 RESID 156 (E): CB 29.595 29.595 30.208 -0.613 RESID 156 (E): H 8.256 8.256 8.243 0.013 RESID 157 (P): HA 4.218 4.218 4.425 -0.207 RESID 157 (P): CA 63.554 63.554 62.913 0.640 RESID 157 (P): CB 32.001 32.001 32.285 -0.284 RESID 158 (S): N 115.564 115.564 119.957 -4.393 RESID 158 (S): HA 4.147 4.147 4.226 -0.079 RESID 158 (S): CA 58.796 58.796 60.714 -1.918 RESID 158 (S): CB 63.301 63.301 63.395 -0.094 RESID 158 (S): H 8.260 8.260 8.683 -0.423 RESID 159 (L): N 127.034 127.034 120.924 6.110 RESID 159 (L): HA 4.016 4.016 4.063 -0.047 RESID 159 (L): CA 57.781 57.781 57.420 0.361 RESID 159 (L): CB 41.496 41.496 41.727 -0.231 RESID 159 (L): H 8.196 8.196 8.170 0.026 RESID 160 (L): N 119.250 119.250 118.831 0.419 RESID 160 (L): HA 3.692 3.692 4.107 -0.415 RESID 160 (L): CA 58.756 58.756 57.676 1.080 RESID 160 (L): CB 41.428 41.428 42.308 -0.880 RESID 160 (L): H 7.838 7.838 7.543 0.295 RESID 161 (R): N 117.503 117.503 117.501 0.002 RESID 161 (R): HA 3.763 3.763 4.009 -0.246 RESID 161 (R): CA 59.026 59.026 59.111 -0.085 RESID 161 (R): CB 29.801 29.801 30.049 -0.248 RESID 161 (R): H 7.550 7.550 7.806 -0.256 RESID 162 (T): N 116.102 116.102 112.369 3.733 RESID 162 (T): HA 4.252 4.252 4.289 -0.037 RESID 162 (T): CA 63.719 63.719 64.478 -0.759 RESID 162 (T): CB 66.712 66.712 69.481 -2.769 RESID 162 (T): H 7.743 7.743 8.209 -0.466 RESID 163 (V): N 119.306 119.306 120.504 -1.198 RESID 163 (V): HA 3.374 3.374 3.840 -0.466 RESID 163 (V): CA 65.770 65.770 65.743 0.027 RESID 163 (V): CB 31.670 31.670 32.486 -0.816 RESID 163 (V): H 8.029 8.029 7.940 0.089 RESID 164 (Q): N 116.563 116.563 118.474 -1.911 RESID 164 (Q): HA 3.639 3.639 3.901 -0.262 RESID 164 (Q): CA 58.337 58.337 58.224 0.113 RESID 164 (Q): CB 28.678 28.678 28.140 0.538 RESID 164 (Q): H 8.055 8.055 7.758 0.297 RESID 165 (Q): N 114.540 114.540 117.285 -2.745 RESID 165 (Q): HA 3.940 3.940 4.215 -0.275 RESID 165 (Q): CA 55.530 55.530 55.254 0.276 RESID 165 (Q): CB 29.250 29.250 28.649 0.601 RESID 165 (Q): H 7.028 7.028 7.921 -0.893 RESID 166 (I): N 125.636 125.636 123.024 2.612 RESID 166 (I): HA 3.359 3.359 3.872 -0.513 RESID 166 (I): CA 60.282 60.282 59.055 1.227 RESID 166 (I): CB 37.612 37.612 38.378 -0.766 RESID 166 (I): H 7.141 7.141 8.107 -0.966 RESID 167 (P): HA 3.928 3.928 4.453 -0.525 RESID 167 (P): CA 64.385 64.385 63.090 1.295 RESID 167 (P): CB 31.718 31.718 32.089 -0.371 RESID 168 (G): N 108.788 108.788 111.226 -2.438 RESID 168 (G): CA 44.989 44.989 44.943 0.046 RESID 168 (G): H 8.026 8.026 8.279 -0.253 RESID 169 (V): N 121.103 121.103 124.164 -3.061 RESID 169 (V): HA 3.670 3.670 3.681 -0.011 RESID 169 (V): CA 64.709 64.709 65.067 -0.358 RESID 169 (V): CB 30.920 30.920 32.029 -1.109 RESID 169 (V): H 7.603 7.603 7.696 -0.093 RESID 170 (G): N 106.137 106.137 106.252 -0.115 RESID 170 (G): CA 44.872 44.872 44.765 0.107 RESID 170 (G): H 7.481 7.481 7.959 -0.478 RESID 171 (K): N 116.989 116.989 122.323 -5.334 RESID 171 (K): HA 3.793 3.793 3.885 -0.092 RESID 171 (K): CA 59.141 59.141 58.234 0.907 RESID 171 (K): CB 33.067 33.067 32.091 0.976 RESID 171 (K): H 8.273 8.273 8.661 -0.388 RESID 172 (V): N 118.550 118.550 118.117 0.433 RESID 172 (V): HA 3.701 3.701 3.810 -0.109 RESID 172 (V): CA 64.800 64.800 65.235 -0.435 RESID 172 (V): CB 31.979 31.979 31.641 0.338 RESID 172 (V): H 8.165 8.165 7.503 0.662 RESID 173 (K): N 115.404 115.404 119.140 -3.736 RESID 173 (K): HA 4.108 4.108 4.118 -0.010 RESID 173 (K): CA 57.063 57.063 58.293 -1.230 RESID 173 (K): CB 33.061 33.061 32.589 0.472 RESID 173 (K): H 7.432 7.432 8.168 -0.736 RESID 174 (A): N 120.967 120.967 122.934 -1.967 RESID 174 (A): HA 3.728 3.728 4.027 -0.299 RESID 174 (A): CA 57.049 57.049 56.805 0.244 RESID 174 (A): CB 16.633 16.633 16.337 0.296 RESID 174 (A): H 7.164 7.164 8.484 -1.320 RESID 175 (P): HA 3.989 3.989 4.218 -0.229 RESID 175 (P): CA 65.795 65.795 65.285 0.510 RESID 175 (P): CB 30.763 30.763 31.479 -0.716 RESID 176 (L): N 116.715 116.715 120.125 -3.410 RESID 176 (L): HA 3.885 3.885 4.197 -0.312 RESID 176 (L): CA 57.190 57.190 57.572 -0.383 RESID 176 (L): CB 41.483 41.483 41.602 -0.119 RESID 176 (L): H 6.565 6.565 8.145 -1.580 RESID 177 (L): N 119.180 119.180 119.569 -0.389 RESID 177 (L): HA 3.916 3.916 4.222 -0.306 RESID 177 (L): CA 57.823 57.823 57.346 0.478 RESID 177 (L): CB 42.464 42.464 41.899 0.565 RESID 177 (L): H 7.520 7.520 8.372 -0.852 RESID 178 (L): N 118.057 118.057 121.420 -3.363 RESID 178 (L): HA 3.977 3.977 4.212 -0.235 RESID 178 (L): CA 56.707 56.707 57.800 -1.093 RESID 178 (L): CB 41.464 41.464 41.515 -0.051 RESID 178 (L): H 7.599 7.599 8.452 -0.853 RESID 179 (Q): N 116.676 116.676 117.621 -0.945 RESID 179 (Q): HA 3.789 3.789 4.081 -0.292 RESID 179 (Q): CA 58.106 58.106 58.206 -0.100 RESID 179 (Q): CB 28.524 28.524 28.522 0.002 RESID 179 (Q): H 7.251 7.251 8.020 -0.769 RESID 180 (K): N 116.819 116.819 116.265 0.554 RESID 180 (K): HA 3.770 3.770 4.237 -0.467 RESID 180 (K): CA 56.408 56.408 56.939 -0.531 RESID 180 (K): CB 33.350 33.350 34.422 -1.072 RESID 180 (K): H 6.685 6.685 7.729 -1.044 RESID 181 (F): N 117.515 117.515 118.161 -0.646 RESID 181 (F): HA 4.730 4.730 4.898 -0.168 RESID 181 (F): CA 53.829 53.829 55.015 -1.186 RESID 181 (F): CB 39.551 39.551 39.968 -0.417 RESID 181 (F): H 8.018 8.018 7.787 0.231 RESID 182 (P): HA 4.562 4.562 4.157 0.405 RESID 182 (P): CA 64.890 64.890 65.200 -0.310 RESID 182 (P): CB 31.440 31.440 32.222 -0.782 RESID 183 (S): N 112.252 112.252 107.623 4.629 RESID 183 (S): HA 4.559 4.559 4.607 -0.048 RESID 183 (S): CA 56.630 56.630 56.582 0.048 RESID 183 (S): CB 66.761 66.761 64.697 2.064 RESID 183 (S): H 7.441 7.441 7.597 -0.156 RESID 184 (I): N 122.959 122.959 121.444 1.515 RESID 184 (I): HA 3.536 3.536 3.792 -0.256 RESID 184 (I): CA 63.476 63.476 64.209 -0.733 RESID 184 (I): CB 37.076 37.076 36.826 0.250 RESID 184 (I): H 9.023 9.023 8.764 0.259 RESID 185 (Q): N 122.211 122.211 120.322 1.889 RESID 185 (Q): HA 3.699 3.699 4.031 -0.332 RESID 185 (Q): CA 59.718 59.718 58.923 0.795 RESID 185 (Q): CB 27.302 27.302 28.120 -0.818 RESID 185 (Q): H 8.497 8.497 8.320 0.177 RESID 186 (Q): N 117.236 117.236 118.394 -1.158 RESID 186 (Q): HA 3.887 3.887 4.178 -0.291 RESID 186 (Q): CA 58.793 58.793 56.862 1.931 RESID 186 (Q): CB 29.662 29.662 29.046 0.616 RESID 186 (Q): H 7.534 7.534 8.047 -0.513 RESID 187 (L): N 121.185 121.185 122.908 -1.723 RESID 187 (L): HA 3.351 3.351 3.909 -0.558 RESID 187 (L): CA 57.638 57.638 58.652 -1.014 RESID 187 (L): CB 41.889 41.889 41.491 0.398 RESID 187 (L): H 7.865 7.865 8.964 -1.099 RESID 188 (S): N 111.786 111.786 113.868 -2.082 RESID 188 (S): HA 3.348 3.348 4.062 -0.714 RESID 188 (S): CA 60.666 60.666 61.396 -0.730 RESID 188 (S): CB 64.028 64.028 62.698 1.330 RESID 188 (S): H 7.942 7.942 7.844 0.098 RESID 189 (N): N 116.719 116.719 117.151 -0.432 RESID 189 (N): HA 4.564 4.564 4.890 -0.326 RESID 189 (N): CA 52.798 52.798 51.684 1.114 RESID 189 (N): CB 39.994 39.994 39.552 0.442 RESID 189 (N): H 6.890 6.890 7.990 -1.100 RESID 190 (A): N 124.825 124.825 124.424 0.401 RESID 190 (A): HA 4.006 4.006 4.040 -0.034 RESID 190 (A): CA 52.394 52.394 52.452 -0.058 RESID 190 (A): CB 18.955 18.955 18.802 0.153 RESID 190 (A): H 6.753 6.753 7.655 -0.902 RESID 191 (S): N 119.395 119.395 115.318 4.077 RESID 191 (S): HA 4.220 4.220 4.312 -0.092 RESID 191 (S): CA 57.078 57.078 58.872 -1.794 RESID 191 (S): CB 64.365 64.365 63.506 0.859 RESID 191 (S): H 8.693 8.693 8.594 0.099 RESID 192 (I): N 121.860 121.860 124.281 -2.421 RESID 192 (I): HA 3.419 3.419 3.832 -0.413 RESID 192 (I): CA 64.403 64.403 63.901 0.502 RESID 192 (I): CB 36.752 36.752 37.184 -0.432 RESID 192 (I): H 8.560 8.560 8.642 -0.082 RESID 193 (G): N 106.916 106.916 108.237 -1.321 RESID 193 (G): CA 46.856 46.856 47.585 -0.729 RESID 193 (G): H 8.328 8.328 8.620 -0.292 RESID 194 (E): N 121.395 121.395 122.665 -1.270 RESID 194 (E): HA 3.987 3.987 4.293 -0.306 RESID 194 (E): CA 59.029 59.029 59.108 -0.079 RESID 194 (E): CB 30.277 30.277 29.456 0.821 RESID 194 (E): H 7.551 7.551 8.339 -0.788 RESID 195 (L): N 119.753 119.753 118.915 0.838 RESID 195 (L): HA 3.855 3.855 3.917 -0.062 RESID 195 (L): CA 57.809 57.809 57.878 -0.069 RESID 195 (L): CB 43.543 43.543 41.885 1.658 RESID 195 (L): H 7.927 7.927 7.876 0.051 RESID 196 (E): N 121.200 121.200 120.907 0.293 RESID 196 (E): HA 3.591 3.591 4.335 -0.744 RESID 196 (E): CA 58.906 58.906 58.491 0.415 RESID 196 (E): CB 28.937 28.937 29.902 -0.965 RESID 196 (E): H 9.059 9.059 8.412 0.647 RESID 197 (Q): N 116.723 116.723 119.283 -2.560 RESID 197 (Q): HA 3.917 3.917 4.160 -0.243 RESID 197 (Q): CA 58.000 58.000 58.154 -0.154 RESID 197 (Q): CB 28.858 28.858 28.507 0.351 RESID 197 (Q): H 7.060 7.060 8.418 -1.358 RESID 198 (V): N 115.154 115.154 117.278 -2.124 RESID 198 (V): HA 4.030 4.030 4.110 -0.080 RESID 198 (V): CA 63.803 63.803 63.626 0.178 RESID 198 (V): CB 33.803 33.803 32.991 0.812 RESID 198 (V): H 7.451 7.451 7.628 -0.177 RESID 199 (V): N 106.495 106.495 115.026 -8.531 RESID 199 (V): HA 4.539 4.539 4.255 0.284 RESID 199 (V): CA 60.613 60.613 62.515 -1.902 RESID 199 (V): CB 34.014 34.014 35.676 -1.663 RESID 199 (V): H 7.576 7.576 7.388 0.188 RESID 200 (G): N 111.200 111.200 107.367 3.833 RESID 200 (G): CA 44.769 44.769 45.972 -1.203 RESID 200 (G): H 7.981 7.981 7.341 0.640 RESID 201 (Q): N 119.688 119.688 123.786 -4.098 RESID 201 (Q): HA 3.610 3.610 4.134 -0.524 RESID 201 (Q): CA 60.571 60.571 59.234 1.337 RESID 201 (Q): CB 27.228 27.228 28.676 -1.448 RESID 201 (Q): H 8.498 8.498 8.790 -0.292 RESID 202 (A): N 122.373 122.373 120.462 1.911 RESID 202 (A): HA 3.935 3.935 4.096 -0.161 RESID 202 (A): CA 55.606 55.606 54.232 1.374 RESID 202 (A): CB 17.746 17.746 18.016 -0.270 RESID 202 (A): H 8.291 8.291 8.462 -0.171 RESID 203 (V): N 119.328 119.328 119.535 -0.207 RESID 203 (V): HA 3.618 3.618 3.570 0.048 RESID 203 (V): CA 65.113 65.113 65.967 -0.854 RESID 203 (V): CB 31.085 31.085 31.571 -0.486 RESID 203 (V): H 8.358 8.358 7.430 0.928 RESID 204 (A): N 123.342 123.342 120.978 2.364 RESID 204 (A): HA 3.599 3.599 3.843 -0.244 RESID 204 (A): CA 55.888 55.888 55.641 0.247 RESID 204 (A): CB 19.929 19.929 18.051 1.878 RESID 204 (A): H 7.885 7.885 8.509 -0.624 RESID 205 (Q): N 114.955 114.955 115.328 -0.373 RESID 205 (Q): HA 3.762 3.762 4.074 -0.312 RESID 205 (Q): CA 59.079 59.079 58.684 0.395 RESID 205 (Q): CB 28.052 28.052 28.694 -0.642 RESID 205 (Q): H 7.683 7.683 7.914 -0.231 RESID 206 (Q): N 120.118 120.118 120.425 -0.307 RESID 206 (Q): HA 3.950 3.950 4.224 -0.274 RESID 206 (Q): CA 59.072 59.072 58.184 0.888 RESID 206 (Q): CB 28.886 28.886 27.982 0.904 RESID 206 (Q): H 7.339 7.339 8.169 -0.830 RESID 207 (I): N 121.817 121.817 121.434 0.383 RESID 207 (I): HA 3.440 3.440 3.647 -0.207 RESID 207 (I): CA 65.448 65.448 66.216 -0.768 RESID 207 (I): CB 38.070 38.070 37.843 0.227 RESID 207 (I): H 8.464 8.464 8.531 -0.067 RESID 208 (H): N 117.120 117.120 119.608 -2.488 RESID 208 (H): HA 4.375 4.375 4.204 0.171 RESID 208 (H): CA 59.657 59.657 59.035 0.622 RESID 208 (H): CB 28.715 28.715 30.370 -1.655 RESID 208 (H): H 8.171 8.171 7.936 0.235 RESID 209 (A): N 121.488 121.488 118.847 2.641 RESID 209 (A): HA 3.832 3.832 4.087 -0.255 RESID 209 (A): CA 54.755 54.755 52.780 1.975 RESID 209 (A): CB 18.039 18.039 18.930 -0.891 RESID 209 (A): H 8.131 8.131 7.447 0.684 RESID 210 (F): N 119.874 119.874 121.764 -1.890 RESID 210 (F): HA 3.849 3.849 4.024 -0.175 RESID 210 (F): CA 61.382 61.382 61.779 -0.397 RESID 210 (F): CB 39.206 39.206 39.254 -0.048 RESID 210 (F): H 7.771 7.771 7.778 -0.007 RESID 211 (F): N 113.116 113.116 114.541 -1.425 RESID 211 (F): HA 4.218 4.218 4.478 -0.260 RESID 211 (F): CA 60.337 60.337 58.267 2.070 RESID 211 (F): CB 39.664 39.664 38.011 1.653 RESID 211 (F): H 7.296 7.296 7.463 -0.167 RESID 212 (T): N 111.426 111.426 115.462 -4.036 RESID 212 (T): HA 4.182 4.182 4.092 0.090 RESID 212 (T): CA 62.434 62.434 65.070 -2.637 RESID 212 (T): CB 69.944 69.944 68.593 1.351 RESID 212 (T): H 7.328 7.328 7.291 0.037 RESID 213 (Q): N 123.682 123.682 119.912 3.770 RESID 213 (Q): HA 4.410 4.410 4.678 -0.268 RESID 213 (Q): CA 54.441 54.441 52.913 1.528 RESID 213 (Q): CB 29.136 29.136 29.764 -0.628 RESID 213 (Q): H 7.557 7.557 7.432 0.125 RESID 214 (P): HA 4.176 4.176 4.337 -0.161 RESID 214 (P): CA 63.466 63.466 62.778 0.688 RESID 214 (P): CB 31.987 31.987 32.060 -0.073 N HA C CA CB H RESID 157 (P): ----- -0.207 ----- 0.640 -0.284 ----- RESID 158 (S): -4.393 -0.079 ----- -1.918 -0.094 -0.423 RESID 159 (L): 6.110 -0.047 ----- 0.361 -0.231 0.026 RESID 160 (L): 0.419 -0.415 ----- 1.080 -0.880 0.295 RESID 161 (R): 0.002 -0.246 ----- -0.085 -0.248 -0.256 RESID 162 (T): 3.733 -0.037 ----- -0.759 -2.769 -0.466 RESID 163 (V): -1.198 -0.466 ----- 0.027 -0.816 0.089 RESID 164 (Q): -1.911 -0.262 ----- 0.113 0.538 0.297 RESID 165 (Q): -2.745 -0.275 ----- 0.276 0.601 -0.893 RESID 166 (I): 2.612 -0.513 ----- 1.227 -0.766 -0.966 RESID 167 (P): ----- -0.525 ----- 1.295 -0.371 ----- RESID 168 (G): -2.438 ----- ----- 0.046 ----- -0.253 RESID 169 (V): -3.061 -0.011 ----- -0.358 -1.109 -0.093 RESID 170 (G): -0.115 ----- ----- 0.107 ----- -0.478 RESID 171 (K): -5.334 -0.092 ----- 0.907 0.976 -0.388 RESID 172 (V): 0.433 -0.109 ----- -0.435 0.338 0.662 RESID 173 (K): -3.736 -0.010 ----- -1.230 0.472 -0.736 RESID 174 (A): -1.967 -0.299 ----- 0.244 0.296 -1.320 RESID 175 (P): ----- -0.229 ----- 0.510 -0.716 ----- RESID 176 (L): -3.410 -0.312 ----- -0.383 -0.119 -1.580 RESID 177 (L): -0.389 -0.306 ----- 0.478 0.565 -0.852 RESID 178 (L): -3.363 -0.235 ----- -1.093 -0.051 -0.853 RESID 179 (Q): -0.945 -0.292 ----- -0.100 0.002 -0.769 RESID 180 (K): 0.554 -0.467 ----- -0.531 -1.072 -1.044 RESID 181 (F): -0.646 -0.168 ----- -1.186 -0.417 0.231 RESID 182 (P): ----- 0.405 ----- -0.310 -0.782 ----- RESID 183 (S): 4.629 -0.048 ----- 0.048 2.064 -0.156 RESID 184 (I): 1.515 -0.256 ----- -0.733 0.250 0.259 RESID 185 (Q): 1.889 -0.332 ----- 0.795 -0.818 0.177 RESID 186 (Q): -1.158 -0.291 ----- 1.931 0.616 -0.513 RESID 187 (L): -1.723 -0.558 ----- -1.014 0.398 -1.099 RESID 188 (S): -2.082 -0.714 ----- -0.730 1.330 0.098 RESID 189 (N): -0.432 -0.326 ----- 1.114 0.442 -1.100 RESID 190 (A): 0.401 -0.034 ----- -0.058 0.153 -0.902 RESID 191 (S): 4.077 -0.092 ----- -1.794 0.859 0.099 RESID 192 (I): -2.421 -0.413 ----- 0.502 -0.432 -0.082 RESID 193 (G): -1.321 ----- ----- -0.729 ----- -0.292 RESID 194 (E): -1.270 -0.306 ----- -0.079 0.821 -0.788 RESID 195 (L): 0.838 -0.062 ----- -0.069 1.658 0.051 RESID 196 (E): 0.293 -0.744 ----- 0.415 -0.965 0.647 RESID 197 (Q): -2.560 -0.243 ----- -0.154 0.351 -1.358 RESID 198 (V): -2.124 -0.080 ----- 0.178 0.812 -0.177 RESID 199 (V): -8.531 0.284 ----- -1.902 -1.663 0.188 RESID 200 (G): 3.833 ----- ----- -1.203 ----- 0.640 RESID 201 (Q): -4.098 -0.524 ----- 1.337 -1.448 -0.292 RESID 202 (A): 1.911 -0.161 ----- 1.374 -0.270 -0.171 RESID 203 (V): -0.207 0.048 ----- -0.854 -0.486 0.928 RESID 204 (A): 2.364 -0.244 ----- 0.247 1.878 -0.624 RESID 205 (Q): -0.373 -0.312 ----- 0.395 -0.642 -0.231 RESID 206 (Q): -0.307 -0.274 ----- 0.888 0.904 -0.830 RESID 207 (I): 0.383 -0.207 ----- -0.768 0.227 -0.067 RESID 208 (H): -2.488 0.171 ----- 0.622 -1.655 0.235 RESID 209 (A): 2.641 -0.255 ----- 1.975 -0.891 0.684 RESID 210 (F): -1.890 -0.175 ----- -0.397 -0.048 -0.007 RESID 211 (F): -1.425 -0.260 ----- 2.070 1.653 -0.167 RESID 212 (T): -4.036 0.090 ----- -2.637 1.351 0.037 RESID 213 (Q): 3.770 -0.268 ----- 1.528 -0.628 0.125 RESID 214 (P): ----- -0.161 ----- 0.688 -0.073 ----- DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 54 Average Difference: 0.565 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 62 Average Difference: 0.185 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.984 ppm Count: 59 Average Difference: -0.037 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 0.939 ppm Count: 55 Average Difference: 0.033 +/- 0.947 ppm DATA CS_STAT_INFO HN RMS: 0.624 ppm Count: 54 Average Difference: 0.268 +/- 0.569 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 124.163 1.098 RESID 156 (E): CA 54.943 54.943 54.523 0.420 RESID 156 (E): CB 29.595 29.595 29.901 -0.306 RESID 156 (E): H 8.256 8.256 8.093 0.163 RESID 157 (P): HA 4.218 4.218 4.540 -0.322 RESID 157 (P): CA 63.554 63.554 62.654 0.900 RESID 157 (P): CB 32.001 32.001 32.658 -0.657 RESID 158 (S): N 115.564 115.564 119.634 -4.070 RESID 158 (S): HA 4.147 4.147 4.219 -0.072 RESID 158 (S): CA 58.796 58.796 60.579 -1.783 RESID 158 (S): CB 63.301 63.301 62.955 0.346 RESID 158 (S): H 8.260 8.260 8.509 -0.249 RESID 159 (L): N 127.034 127.034 121.617 5.417 RESID 159 (L): HA 4.016 4.016 4.122 -0.106 RESID 159 (L): CA 57.781 57.781 57.459 0.322 RESID 159 (L): CB 41.496 41.496 40.906 0.591 RESID 159 (L): H 8.196 8.196 8.398 -0.202 RESID 160 (L): N 119.250 119.250 119.670 -0.420 RESID 160 (L): HA 3.692 3.692 4.079 -0.387 RESID 160 (L): CA 58.756 58.756 57.784 0.972 RESID 160 (L): CB 41.428 41.428 41.968 -0.540 RESID 160 (L): H 7.838 7.838 7.455 0.383 RESID 161 (R): N 117.503 117.503 118.427 -0.924 RESID 161 (R): HA 3.763 3.763 4.011 -0.248 RESID 161 (R): CA 59.026 59.026 59.100 -0.074 RESID 161 (R): CB 29.801 29.801 30.190 -0.389 RESID 161 (R): H 7.550 7.550 8.135 -0.585 RESID 162 (T): N 116.102 116.102 113.934 2.168 RESID 162 (T): HA 4.252 4.252 4.322 -0.070 RESID 162 (T): CA 63.719 63.719 65.606 -1.887 RESID 162 (T): CB 66.712 66.712 69.261 -2.549 RESID 162 (T): H 7.743 7.743 8.362 -0.619 RESID 163 (V): N 119.306 119.306 123.222 -3.916 RESID 163 (V): HA 3.374 3.374 3.891 -0.517 RESID 163 (V): CA 65.770 65.770 65.965 -0.195 RESID 163 (V): CB 31.670 31.670 31.773 -0.103 RESID 163 (V): H 8.029 8.029 7.311 0.718 RESID 164 (Q): N 116.563 116.563 117.912 -1.349 RESID 164 (Q): HA 3.639 3.639 3.989 -0.350 RESID 164 (Q): CA 58.337 58.337 58.182 0.155 RESID 164 (Q): CB 28.678 28.678 27.870 0.808 RESID 164 (Q): H 8.055 8.055 8.095 -0.040 RESID 165 (Q): N 114.540 114.540 116.698 -2.158 RESID 165 (Q): HA 3.940 3.940 4.186 -0.246 RESID 165 (Q): CA 55.530 55.530 55.344 0.186 RESID 165 (Q): CB 29.250 29.250 28.944 0.306 RESID 165 (Q): H 7.028 7.028 7.256 -0.228 RESID 166 (I): N 125.636 125.636 123.473 2.163 RESID 166 (I): HA 3.359 3.359 3.611 -0.252 RESID 166 (I): CA 60.282 60.282 60.113 0.169 RESID 166 (I): CB 37.612 37.612 38.177 -0.565 RESID 166 (I): H 7.141 7.141 7.938 -0.797 RESID 167 (P): HA 3.928 3.928 4.377 -0.449 RESID 167 (P): CA 64.385 64.385 63.230 1.155 RESID 167 (P): CB 31.718 31.718 31.909 -0.191 RESID 168 (G): N 108.788 108.788 111.049 -2.261 RESID 168 (G): CA 44.989 44.989 44.935 0.054 RESID 168 (G): H 8.026 8.026 8.178 -0.152 RESID 169 (V): N 121.103 121.103 123.394 -2.291 RESID 169 (V): HA 3.670 3.670 3.716 -0.046 RESID 169 (V): CA 64.709 64.709 65.545 -0.836 RESID 169 (V): CB 30.920 30.920 32.023 -1.103 RESID 169 (V): H 7.603 7.603 7.637 -0.034 RESID 170 (G): N 106.137 106.137 106.329 -0.192 RESID 170 (G): CA 44.872 44.872 44.626 0.246 RESID 170 (G): H 7.481 7.481 8.024 -0.543 RESID 171 (K): N 116.989 116.989 123.036 -6.047 RESID 171 (K): HA 3.793 3.793 3.894 -0.101 RESID 171 (K): CA 59.141 59.141 58.237 0.904 RESID 171 (K): CB 33.067 33.067 31.950 1.117 RESID 171 (K): H 8.273 8.273 8.615 -0.342 RESID 172 (V): N 118.550 118.550 117.530 1.020 RESID 172 (V): HA 3.701 3.701 3.846 -0.145 RESID 172 (V): CA 64.800 64.800 64.924 -0.124 RESID 172 (V): CB 31.979 31.979 31.585 0.394 RESID 172 (V): H 8.165 8.165 7.484 0.681 RESID 173 (K): N 115.404 115.404 118.535 -3.131 RESID 173 (K): HA 4.108 4.108 4.321 -0.213 RESID 173 (K): CA 57.063 57.063 56.660 0.403 RESID 173 (K): CB 33.061 33.061 32.695 0.366 RESID 173 (K): H 7.432 7.432 8.461 -1.029 RESID 174 (A): N 120.967 120.967 123.986 -3.019 RESID 174 (A): HA 3.728 3.728 4.109 -0.381 RESID 174 (A): CA 57.049 57.049 56.953 0.096 RESID 174 (A): CB 16.633 16.633 16.351 0.282 RESID 174 (A): H 7.164 7.164 8.135 -0.971 RESID 175 (P): HA 3.989 3.989 4.245 -0.256 RESID 175 (P): CA 65.795 65.795 65.510 0.285 RESID 175 (P): CB 30.763 30.763 31.333 -0.570 RESID 176 (L): N 116.715 116.715 119.747 -3.032 RESID 176 (L): HA 3.885 3.885 4.148 -0.263 RESID 176 (L): CA 57.190 57.190 57.296 -0.106 RESID 176 (L): CB 41.483 41.483 41.634 -0.151 RESID 176 (L): H 6.565 6.565 7.505 -0.940 RESID 177 (L): N 119.180 119.180 118.727 0.453 RESID 177 (L): HA 3.916 3.916 4.115 -0.199 RESID 177 (L): CA 57.823 57.823 57.248 0.575 RESID 177 (L): CB 42.464 42.464 41.977 0.487 RESID 177 (L): H 7.520 7.520 8.417 -0.897 RESID 178 (L): N 118.057 118.057 121.153 -3.096 RESID 178 (L): HA 3.977 3.977 4.161 -0.184 RESID 178 (L): CA 56.707 56.707 57.560 -0.854 RESID 178 (L): CB 41.464 41.464 41.995 -0.531 RESID 178 (L): H 7.599 7.599 8.148 -0.549 RESID 179 (Q): N 116.676 116.676 116.533 0.143 RESID 179 (Q): HA 3.789 3.789 4.037 -0.248 RESID 179 (Q): CA 58.106 58.106 58.336 -0.230 RESID 179 (Q): CB 28.524 28.524 28.446 0.078 RESID 179 (Q): H 7.251 7.251 7.939 -0.688 RESID 180 (K): N 116.819 116.819 117.838 -1.019 RESID 180 (K): HA 3.770 3.770 4.312 -0.542 RESID 180 (K): CA 56.408 56.408 57.395 -0.987 RESID 180 (K): CB 33.350 33.350 34.161 -0.811 RESID 180 (K): H 6.685 6.685 7.757 -1.072 RESID 181 (F): N 117.515 117.515 118.462 -0.947 RESID 181 (F): HA 4.730 4.730 4.898 -0.168 RESID 181 (F): CA 53.829 53.829 55.121 -1.292 RESID 181 (F): CB 39.551 39.551 38.524 1.027 RESID 181 (F): H 8.018 8.018 7.892 0.126 RESID 182 (P): HA 4.562 4.562 4.145 0.417 RESID 182 (P): CA 64.890 64.890 65.172 -0.283 RESID 182 (P): CB 31.440 31.440 32.023 -0.583 RESID 183 (S): N 112.252 112.252 107.556 4.696 RESID 183 (S): HA 4.559 4.559 4.539 0.020 RESID 183 (S): CA 56.630 56.630 56.654 -0.024 RESID 183 (S): CB 66.761 66.761 65.258 1.503 RESID 183 (S): H 7.441 7.441 7.622 -0.181 RESID 184 (I): N 122.959 122.959 117.720 5.239 RESID 184 (I): HA 3.536 3.536 3.783 -0.247 RESID 184 (I): CA 63.476 63.476 63.769 -0.293 RESID 184 (I): CB 37.076 37.076 36.834 0.242 RESID 184 (I): H 9.023 9.023 8.611 0.412 RESID 185 (Q): N 122.211 122.211 120.179 2.032 RESID 185 (Q): HA 3.699 3.699 3.996 -0.297 RESID 185 (Q): CA 59.718 59.718 58.425 1.293 RESID 185 (Q): CB 27.302 27.302 28.645 -1.343 RESID 185 (Q): H 8.497 8.497 7.620 0.877 RESID 186 (Q): N 117.236 117.236 118.543 -1.307 RESID 186 (Q): HA 3.887 3.887 4.207 -0.320 RESID 186 (Q): CA 58.793 58.793 57.250 1.543 RESID 186 (Q): CB 29.662 29.662 29.346 0.316 RESID 186 (Q): H 7.534 7.534 8.061 -0.527 RESID 187 (L): N 121.185 121.185 122.791 -1.606 RESID 187 (L): HA 3.351 3.351 3.970 -0.619 RESID 187 (L): CA 57.638 57.638 58.754 -1.116 RESID 187 (L): CB 41.889 41.889 41.400 0.489 RESID 187 (L): H 7.865 7.865 9.002 -1.137 RESID 188 (S): N 111.786 111.786 113.273 -1.487 RESID 188 (S): HA 3.348 3.348 4.168 -0.820 RESID 188 (S): CA 60.666 60.666 61.236 -0.570 RESID 188 (S): CB 64.028 64.028 62.627 1.401 RESID 188 (S): H 7.942 7.942 7.873 0.069 RESID 189 (N): N 116.719 116.719 116.722 -0.003 RESID 189 (N): HA 4.564 4.564 4.912 -0.348 RESID 189 (N): CA 52.798 52.798 52.106 0.692 RESID 189 (N): CB 39.994 39.994 39.314 0.680 RESID 189 (N): H 6.890 6.890 8.071 -1.181 RESID 190 (A): N 124.825 124.825 123.251 1.574 RESID 190 (A): HA 4.006 4.006 4.296 -0.290 RESID 190 (A): CA 52.394 52.394 52.677 -0.283 RESID 190 (A): CB 18.955 18.955 18.781 0.174 RESID 190 (A): H 6.753 6.753 7.790 -1.037 RESID 191 (S): N 119.395 119.395 116.630 2.765 RESID 191 (S): HA 4.220 4.220 4.309 -0.089 RESID 191 (S): CA 57.078 57.078 58.868 -1.790 RESID 191 (S): CB 64.365 64.365 63.538 0.827 RESID 191 (S): H 8.693 8.693 8.579 0.114 RESID 192 (I): N 121.860 121.860 126.372 -4.512 RESID 192 (I): HA 3.419 3.419 3.787 -0.368 RESID 192 (I): CA 64.403 64.403 64.472 -0.069 RESID 192 (I): CB 36.752 36.752 36.736 0.016 RESID 192 (I): H 8.560 8.560 8.758 -0.198 RESID 193 (G): N 106.916 106.916 107.552 -0.636 RESID 193 (G): CA 46.856 46.856 47.502 -0.646 RESID 193 (G): H 8.328 8.328 8.526 -0.198 RESID 194 (E): N 121.395 121.395 122.257 -0.862 RESID 194 (E): HA 3.987 3.987 4.126 -0.139 RESID 194 (E): CA 59.029 59.029 59.376 -0.347 RESID 194 (E): CB 30.277 30.277 29.516 0.761 RESID 194 (E): H 7.551 7.551 8.181 -0.630 RESID 195 (L): N 119.753 119.753 119.394 0.359 RESID 195 (L): HA 3.855 3.855 3.866 -0.011 RESID 195 (L): CA 57.809 57.809 57.779 0.030 RESID 195 (L): CB 43.543 43.543 41.855 1.688 RESID 195 (L): H 7.927 7.927 8.174 -0.247 RESID 196 (E): N 121.200 121.200 120.543 0.657 RESID 196 (E): HA 3.591 3.591 4.316 -0.725 RESID 196 (E): CA 58.906 58.906 58.424 0.482 RESID 196 (E): CB 28.937 28.937 29.760 -0.823 RESID 196 (E): H 9.059 9.059 8.205 0.854 RESID 197 (Q): N 116.723 116.723 117.902 -1.179 RESID 197 (Q): HA 3.917 3.917 4.123 -0.206 RESID 197 (Q): CA 58.000 58.000 57.728 0.272 RESID 197 (Q): CB 28.858 28.858 28.816 0.042 RESID 197 (Q): H 7.060 7.060 8.611 -1.551 RESID 198 (V): N 115.154 115.154 116.315 -1.161 RESID 198 (V): HA 4.030 4.030 4.173 -0.143 RESID 198 (V): CA 63.803 63.803 64.235 -0.432 RESID 198 (V): CB 33.803 33.803 33.595 0.208 RESID 198 (V): H 7.451 7.451 7.719 -0.268 RESID 199 (V): N 106.495 106.495 115.806 -9.311 RESID 199 (V): HA 4.539 4.539 4.324 0.215 RESID 199 (V): CA 60.613 60.613 62.517 -1.904 RESID 199 (V): CB 34.014 34.014 34.720 -0.706 RESID 199 (V): H 7.576 7.576 7.916 -0.340 RESID 200 (G): N 111.200 111.200 107.556 3.644 RESID 200 (G): CA 44.769 44.769 45.260 -0.491 RESID 200 (G): H 7.981 7.981 7.594 0.387 RESID 201 (Q): N 119.688 119.688 123.910 -4.222 RESID 201 (Q): HA 3.610 3.610 4.136 -0.526 RESID 201 (Q): CA 60.571 60.571 59.158 1.413 RESID 201 (Q): CB 27.228 27.228 28.714 -1.486 RESID 201 (Q): H 8.498 8.498 8.770 -0.272 RESID 202 (A): N 122.373 122.373 120.180 2.193 RESID 202 (A): HA 3.935 3.935 4.125 -0.191 RESID 202 (A): CA 55.606 55.606 53.852 1.754 RESID 202 (A): CB 17.746 17.746 18.061 -0.315 RESID 202 (A): H 8.291 8.291 8.255 0.036 RESID 203 (V): N 119.328 119.328 120.431 -1.103 RESID 203 (V): HA 3.618 3.618 3.560 0.058 RESID 203 (V): CA 65.113 65.113 66.211 -1.098 RESID 203 (V): CB 31.085 31.085 31.729 -0.644 RESID 203 (V): H 8.358 8.358 7.624 0.734 RESID 204 (A): N 123.342 123.342 120.534 2.808 RESID 204 (A): HA 3.599 3.599 3.862 -0.263 RESID 204 (A): CA 55.888 55.888 55.418 0.470 RESID 204 (A): CB 19.929 19.929 18.132 1.797 RESID 204 (A): H 7.885 7.885 8.628 -0.743 RESID 205 (Q): N 114.955 114.955 115.251 -0.296 RESID 205 (Q): HA 3.762 3.762 4.164 -0.402 RESID 205 (Q): CA 59.079 59.079 58.157 0.922 RESID 205 (Q): CB 28.052 28.052 28.892 -0.840 RESID 205 (Q): H 7.683 7.683 7.897 -0.214 RESID 206 (Q): N 120.118 120.118 120.328 -0.210 RESID 206 (Q): HA 3.950 3.950 4.229 -0.279 RESID 206 (Q): CA 59.072 59.072 58.157 0.915 RESID 206 (Q): CB 28.886 28.886 27.947 0.939 RESID 206 (Q): H 7.339 7.339 8.212 -0.873 RESID 207 (I): N 121.817 121.817 121.008 0.809 RESID 207 (I): HA 3.440 3.440 3.801 -0.361 RESID 207 (I): CA 65.448 65.448 65.351 0.097 RESID 207 (I): CB 38.070 38.070 38.124 -0.054 RESID 207 (I): H 8.464 8.464 8.406 0.058 RESID 208 (H): N 117.120 117.120 119.823 -2.703 RESID 208 (H): HA 4.375 4.375 4.116 0.259 RESID 208 (H): CA 59.657 59.657 59.089 0.568 RESID 208 (H): CB 28.715 28.715 30.737 -2.022 RESID 208 (H): H 8.171 8.171 7.628 0.543 RESID 209 (A): N 121.488 121.488 120.634 0.854 RESID 209 (A): HA 3.832 3.832 4.110 -0.278 RESID 209 (A): CA 54.755 54.755 53.477 1.278 RESID 209 (A): CB 18.039 18.039 18.120 -0.081 RESID 209 (A): H 8.131 8.131 7.762 0.369 RESID 210 (F): N 119.874 119.874 121.489 -1.615 RESID 210 (F): HA 3.849 3.849 4.088 -0.239 RESID 210 (F): CA 61.382 61.382 61.409 -0.027 RESID 210 (F): CB 39.206 39.206 39.424 -0.218 RESID 210 (F): H 7.771 7.771 7.496 0.275 RESID 211 (F): N 113.116 113.116 115.408 -2.292 RESID 211 (F): HA 4.218 4.218 4.182 0.036 RESID 211 (F): CA 60.337 60.337 58.630 1.708 RESID 211 (F): CB 39.664 39.664 37.972 1.692 RESID 211 (F): H 7.296 7.296 7.546 -0.250 RESID 212 (T): N 111.426 111.426 113.911 -2.485 RESID 212 (T): HA 4.182 4.182 4.071 0.111 RESID 212 (T): CA 62.434 62.434 64.955 -2.521 RESID 212 (T): CB 69.944 69.944 68.582 1.362 RESID 212 (T): H 7.328 7.328 7.122 0.206 RESID 213 (Q): N 123.682 123.682 120.192 3.490 RESID 213 (Q): HA 4.410 4.410 4.660 -0.250 RESID 213 (Q): CA 54.441 54.441 52.617 1.825 RESID 213 (Q): CB 29.136 29.136 30.006 -0.870 RESID 213 (Q): H 7.557 7.557 7.397 0.160 RESID 214 (P): HA 4.176 4.176 4.402 -0.226 RESID 214 (P): CA 63.466 63.466 62.948 0.518 RESID 214 (P): CB 31.987 31.987 32.020 -0.033 N HA C CA CB H RESID 157 (P): ----- -0.322 ----- 0.900 -0.657 ----- RESID 158 (S): -4.070 -0.072 ----- -1.783 0.346 -0.249 RESID 159 (L): 5.417 -0.106 ----- 0.322 0.591 -0.202 RESID 160 (L): -0.420 -0.387 ----- 0.972 -0.540 0.383 RESID 161 (R): -0.924 -0.248 ----- -0.074 -0.389 -0.585 RESID 162 (T): 2.168 -0.070 ----- -1.887 -2.549 -0.619 RESID 163 (V): -3.916 -0.517 ----- -0.195 -0.103 0.718 RESID 164 (Q): -1.349 -0.350 ----- 0.155 0.808 -0.040 RESID 165 (Q): -2.158 -0.246 ----- 0.186 0.306 -0.228 RESID 166 (I): 2.163 -0.252 ----- 0.169 -0.565 -0.797 RESID 167 (P): ----- -0.449 ----- 1.155 -0.191 ----- RESID 168 (G): -2.261 ----- ----- 0.054 ----- -0.152 RESID 169 (V): -2.291 -0.046 ----- -0.836 -1.103 -0.034 RESID 170 (G): -0.192 ----- ----- 0.246 ----- -0.543 RESID 171 (K): -6.047 -0.101 ----- 0.904 1.117 -0.342 RESID 172 (V): 1.020 -0.145 ----- -0.124 0.394 0.681 RESID 173 (K): -3.131 -0.213 ----- 0.403 0.366 -1.029 RESID 174 (A): -3.019 -0.381 ----- 0.096 0.282 -0.971 RESID 175 (P): ----- -0.256 ----- 0.285 -0.570 ----- RESID 176 (L): -3.032 -0.263 ----- -0.106 -0.151 -0.940 RESID 177 (L): 0.453 -0.199 ----- 0.575 0.487 -0.897 RESID 178 (L): -3.096 -0.184 ----- -0.854 -0.531 -0.549 RESID 179 (Q): 0.143 -0.248 ----- -0.230 0.078 -0.688 RESID 180 (K): -1.019 -0.542 ----- -0.987 -0.811 -1.072 RESID 181 (F): -0.947 -0.168 ----- -1.292 1.027 0.126 RESID 182 (P): ----- 0.417 ----- -0.283 -0.583 ----- RESID 183 (S): 4.696 0.020 ----- -0.024 1.503 -0.181 RESID 184 (I): 5.239 -0.247 ----- -0.293 0.242 0.412 RESID 185 (Q): 2.032 -0.297 ----- 1.293 -1.343 0.877 RESID 186 (Q): -1.307 -0.320 ----- 1.543 0.316 -0.527 RESID 187 (L): -1.606 -0.619 ----- -1.116 0.489 -1.137 RESID 188 (S): -1.487 -0.820 ----- -0.570 1.401 0.069 RESID 189 (N): -0.003 -0.348 ----- 0.692 0.680 -1.181 RESID 190 (A): 1.574 -0.290 ----- -0.283 0.174 -1.037 RESID 191 (S): 2.765 -0.089 ----- -1.790 0.827 0.114 RESID 192 (I): -4.512 -0.368 ----- -0.069 0.016 -0.198 RESID 193 (G): -0.636 ----- ----- -0.646 ----- -0.198 RESID 194 (E): -0.862 -0.139 ----- -0.347 0.761 -0.630 RESID 195 (L): 0.359 -0.011 ----- 0.030 1.688 -0.247 RESID 196 (E): 0.657 -0.725 ----- 0.482 -0.823 0.854 RESID 197 (Q): -1.179 -0.206 ----- 0.272 0.042 -1.551 RESID 198 (V): -1.161 -0.143 ----- -0.432 0.208 -0.268 RESID 199 (V): -9.311 0.215 ----- -1.904 -0.706 -0.340 RESID 200 (G): 3.644 ----- ----- -0.491 ----- 0.387 RESID 201 (Q): -4.222 -0.526 ----- 1.413 -1.486 -0.272 RESID 202 (A): 2.193 -0.191 ----- 1.754 -0.315 0.036 RESID 203 (V): -1.103 0.058 ----- -1.098 -0.644 0.734 RESID 204 (A): 2.808 -0.263 ----- 0.470 1.797 -0.743 RESID 205 (Q): -0.296 -0.402 ----- 0.922 -0.840 -0.214 RESID 206 (Q): -0.210 -0.279 ----- 0.915 0.939 -0.873 RESID 207 (I): 0.809 -0.361 ----- 0.097 -0.054 0.058 RESID 208 (H): -2.703 0.259 ----- 0.568 -2.022 0.543 RESID 209 (A): 0.854 -0.278 ----- 1.278 -0.081 0.369 RESID 210 (F): -1.615 -0.239 ----- -0.027 -0.218 0.275 RESID 211 (F): -2.292 0.036 ----- 1.708 1.692 -0.250 RESID 212 (T): -2.485 0.111 ----- -2.521 1.362 0.206 RESID 213 (Q): 3.490 -0.250 ----- 1.825 -0.870 0.160 RESID 214 (P): ----- -0.226 ----- 0.518 -0.033 ----- DATA CS_STAT_INFO N RMS: 2.819 ppm Count: 54 Average Difference: 0.579 +/- 2.784 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 62 Average Difference: 0.193 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.951 ppm Count: 59 Average Difference: -0.040 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 55 Average Difference: -0.026 +/- 0.905 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 54 Average Difference: 0.234 +/- 0.574 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 123.238 2.023 RESID 156 (E): CA 54.943 54.943 55.238 -0.295 RESID 156 (E): CB 29.595 29.595 29.763 -0.168 RESID 156 (E): H 8.256 8.256 8.217 0.039 RESID 157 (P): HA 4.218 4.218 4.584 -0.366 RESID 157 (P): CA 63.554 63.554 62.852 0.702 RESID 157 (P): CB 32.001 32.001 30.698 1.303 RESID 158 (S): N 115.564 115.564 117.037 -1.473 RESID 158 (S): HA 4.147 4.147 4.220 -0.073 RESID 158 (S): CA 58.796 58.796 60.621 -1.825 RESID 158 (S): CB 63.301 63.301 62.186 1.115 RESID 158 (S): H 8.260 8.260 8.186 0.074 RESID 159 (L): N 127.034 127.034 122.744 4.290 RESID 159 (L): HA 4.016 4.016 4.014 0.002 RESID 159 (L): CA 57.781 57.781 57.731 0.050 RESID 159 (L): CB 41.496 41.496 41.849 -0.353 RESID 159 (L): H 8.196 8.196 7.857 0.339 RESID 160 (L): N 119.250 119.250 115.557 3.693 RESID 160 (L): HA 3.692 3.692 4.340 -0.648 RESID 160 (L): CA 58.756 58.756 58.127 0.629 RESID 160 (L): CB 41.428 41.428 41.169 0.259 RESID 160 (L): H 7.838 7.838 7.375 0.463 RESID 161 (R): N 117.503 117.503 119.785 -2.282 RESID 161 (R): HA 3.763 3.763 4.365 -0.602 RESID 161 (R): CA 59.026 59.026 59.049 -0.023 RESID 161 (R): CB 29.801 29.801 30.302 -0.501 RESID 161 (R): H 7.550 7.550 8.430 -0.880 RESID 162 (T): N 116.102 116.102 114.608 1.494 RESID 162 (T): HA 4.252 4.252 4.177 0.075 RESID 162 (T): CA 63.719 63.719 65.583 -1.864 RESID 162 (T): CB 66.712 66.712 68.997 -2.285 RESID 162 (T): H 7.743 7.743 8.363 -0.620 RESID 163 (V): N 119.306 119.306 119.740 -0.434 RESID 163 (V): HA 3.374 3.374 3.288 0.086 RESID 163 (V): CA 65.770 65.770 65.197 0.573 RESID 163 (V): CB 31.670 31.670 31.912 -0.242 RESID 163 (V): H 8.029 8.029 7.424 0.605 RESID 164 (Q): N 116.563 116.563 117.786 -1.223 RESID 164 (Q): HA 3.639 3.639 3.844 -0.205 RESID 164 (Q): CA 58.337 58.337 58.291 0.046 RESID 164 (Q): CB 28.678 28.678 28.107 0.571 RESID 164 (Q): H 8.055 8.055 7.725 0.330 RESID 165 (Q): N 114.540 114.540 117.041 -2.501 RESID 165 (Q): HA 3.940 3.940 4.131 -0.191 RESID 165 (Q): CA 55.530 55.530 55.925 -0.395 RESID 165 (Q): CB 29.250 29.250 28.481 0.769 RESID 165 (Q): H 7.028 7.028 7.870 -0.842 RESID 166 (I): N 125.636 125.636 122.953 2.683 RESID 166 (I): HA 3.359 3.359 3.903 -0.544 RESID 166 (I): CA 60.282 60.282 58.859 1.423 RESID 166 (I): CB 37.612 37.612 38.296 -0.684 RESID 166 (I): H 7.141 7.141 7.542 -0.401 RESID 167 (P): HA 3.928 3.928 4.457 -0.529 RESID 167 (P): CA 64.385 64.385 63.264 1.121 RESID 167 (P): CB 31.718 31.718 32.004 -0.286 RESID 168 (G): N 108.788 108.788 111.073 -2.285 RESID 168 (G): CA 44.989 44.989 44.890 0.099 RESID 168 (G): H 8.026 8.026 8.242 -0.216 RESID 169 (V): N 121.103 121.103 124.135 -3.032 RESID 169 (V): HA 3.670 3.670 3.686 -0.016 RESID 169 (V): CA 64.709 64.709 65.031 -0.322 RESID 169 (V): CB 30.920 30.920 31.971 -1.051 RESID 169 (V): H 7.603 7.603 7.705 -0.102 RESID 170 (G): N 106.137 106.137 106.295 -0.158 RESID 170 (G): CA 44.872 44.872 44.695 0.177 RESID 170 (G): H 7.481 7.481 8.037 -0.556 RESID 171 (K): N 116.989 116.989 122.660 -5.671 RESID 171 (K): HA 3.793 3.793 3.897 -0.104 RESID 171 (K): CA 59.141 59.141 58.313 0.828 RESID 171 (K): CB 33.067 33.067 32.017 1.050 RESID 171 (K): H 8.273 8.273 8.560 -0.287 RESID 172 (V): N 118.550 118.550 118.092 0.458 RESID 172 (V): HA 3.701 3.701 3.916 -0.215 RESID 172 (V): CA 64.800 64.800 65.049 -0.249 RESID 172 (V): CB 31.979 31.979 31.432 0.547 RESID 172 (V): H 8.165 8.165 7.609 0.556 RESID 173 (K): N 115.404 115.404 119.028 -3.624 RESID 173 (K): HA 4.108 4.108 4.251 -0.143 RESID 173 (K): CA 57.063 57.063 57.291 -0.228 RESID 173 (K): CB 33.061 33.061 32.641 0.420 RESID 173 (K): H 7.432 7.432 8.542 -1.110 RESID 174 (A): N 120.967 120.967 123.778 -2.811 RESID 174 (A): HA 3.728 3.728 4.108 -0.380 RESID 174 (A): CA 57.049 57.049 56.991 0.058 RESID 174 (A): CB 16.633 16.633 16.325 0.308 RESID 174 (A): H 7.164 7.164 8.221 -1.057 RESID 175 (P): HA 3.989 3.989 4.269 -0.280 RESID 175 (P): CA 65.795 65.795 65.242 0.553 RESID 175 (P): CB 30.763 30.763 31.352 -0.590 RESID 176 (L): N 116.715 116.715 119.222 -2.507 RESID 176 (L): HA 3.885 3.885 4.210 -0.325 RESID 176 (L): CA 57.190 57.190 57.302 -0.112 RESID 176 (L): CB 41.483 41.483 41.802 -0.319 RESID 176 (L): H 6.565 6.565 7.397 -0.832 RESID 177 (L): N 119.180 119.180 120.394 -1.214 RESID 177 (L): HA 3.916 3.916 4.111 -0.195 RESID 177 (L): CA 57.823 57.823 57.597 0.226 RESID 177 (L): CB 42.464 42.464 41.908 0.556 RESID 177 (L): H 7.520 7.520 8.829 -1.309 RESID 178 (L): N 118.057 118.057 120.014 -1.957 RESID 178 (L): HA 3.977 3.977 4.202 -0.225 RESID 178 (L): CA 56.707 56.707 57.356 -0.649 RESID 178 (L): CB 41.464 41.464 41.863 -0.399 RESID 178 (L): H 7.599 7.599 8.477 -0.878 RESID 179 (Q): N 116.676 116.676 117.886 -1.210 RESID 179 (Q): HA 3.789 3.789 4.078 -0.289 RESID 179 (Q): CA 58.106 58.106 58.248 -0.142 RESID 179 (Q): CB 28.524 28.524 29.209 -0.685 RESID 179 (Q): H 7.251 7.251 7.879 -0.628 RESID 180 (K): N 116.819 116.819 116.330 0.489 RESID 180 (K): HA 3.770 3.770 4.289 -0.519 RESID 180 (K): CA 56.408 56.408 57.457 -1.049 RESID 180 (K): CB 33.350 33.350 34.304 -0.954 RESID 180 (K): H 6.685 6.685 8.092 -1.407 RESID 181 (F): N 117.515 117.515 118.035 -0.520 RESID 181 (F): HA 4.730 4.730 4.894 -0.164 RESID 181 (F): CA 53.829 53.829 55.215 -1.387 RESID 181 (F): CB 39.551 39.551 40.055 -0.504 RESID 181 (F): H 8.018 8.018 7.689 0.329 RESID 182 (P): HA 4.562 4.562 4.170 0.392 RESID 182 (P): CA 64.890 64.890 65.058 -0.169 RESID 182 (P): CB 31.440 31.440 32.274 -0.834 RESID 183 (S): N 112.252 112.252 107.680 4.572 RESID 183 (S): HA 4.559 4.559 4.632 -0.073 RESID 183 (S): CA 56.630 56.630 56.506 0.124 RESID 183 (S): CB 66.761 66.761 64.748 2.013 RESID 183 (S): H 7.441 7.441 7.617 -0.176 RESID 184 (I): N 122.959 122.959 121.746 1.213 RESID 184 (I): HA 3.536 3.536 3.821 -0.285 RESID 184 (I): CA 63.476 63.476 64.280 -0.804 RESID 184 (I): CB 37.076 37.076 37.029 0.047 RESID 184 (I): H 9.023 9.023 8.752 0.271 RESID 185 (Q): N 122.211 122.211 121.000 1.211 RESID 185 (Q): HA 3.699 3.699 4.175 -0.476 RESID 185 (Q): CA 59.718 59.718 58.916 0.802 RESID 185 (Q): CB 27.302 27.302 28.450 -1.148 RESID 185 (Q): H 8.497 8.497 8.327 0.170 RESID 186 (Q): N 117.236 117.236 117.650 -0.414 RESID 186 (Q): HA 3.887 3.887 4.232 -0.345 RESID 186 (Q): CA 58.793 58.793 57.463 1.330 RESID 186 (Q): CB 29.662 29.662 29.514 0.148 RESID 186 (Q): H 7.534 7.534 8.015 -0.481 RESID 187 (L): N 121.185 121.185 123.009 -1.824 RESID 187 (L): HA 3.351 3.351 3.900 -0.549 RESID 187 (L): CA 57.638 57.638 58.619 -0.981 RESID 187 (L): CB 41.889 41.889 41.572 0.317 RESID 187 (L): H 7.865 7.865 8.982 -1.117 RESID 188 (S): N 111.786 111.786 113.767 -1.981 RESID 188 (S): HA 3.348 3.348 4.170 -0.822 RESID 188 (S): CA 60.666 60.666 60.830 -0.164 RESID 188 (S): CB 64.028 64.028 63.034 0.994 RESID 188 (S): H 7.942 7.942 7.897 0.045 RESID 189 (N): N 116.719 116.719 117.474 -0.755 RESID 189 (N): HA 4.564 4.564 4.671 -0.107 RESID 189 (N): CA 52.798 52.798 52.230 0.568 RESID 189 (N): CB 39.994 39.994 38.884 1.110 RESID 189 (N): H 6.890 6.890 7.700 -0.810 RESID 190 (A): N 124.825 124.825 123.336 1.489 RESID 190 (A): HA 4.006 4.006 3.881 0.126 RESID 190 (A): CA 52.394 52.394 52.407 -0.013 RESID 190 (A): CB 18.955 18.955 18.378 0.577 RESID 190 (A): H 6.753 6.753 7.576 -0.823 RESID 191 (S): N 119.395 119.395 115.971 3.424 RESID 191 (S): HA 4.220 4.220 4.235 -0.015 RESID 191 (S): CA 57.078 57.078 58.265 -1.187 RESID 191 (S): CB 64.365 64.365 63.925 0.440 RESID 191 (S): H 8.693 8.693 8.602 0.091 RESID 192 (I): N 121.860 121.860 125.709 -3.849 RESID 192 (I): HA 3.419 3.419 3.822 -0.403 RESID 192 (I): CA 64.403 64.403 63.278 1.125 RESID 192 (I): CB 36.752 36.752 36.883 -0.131 RESID 192 (I): H 8.560 8.560 8.676 -0.116 RESID 193 (G): N 106.916 106.916 107.914 -0.998 RESID 193 (G): CA 46.856 46.856 47.575 -0.719 RESID 193 (G): H 8.328 8.328 7.854 0.474 RESID 194 (E): N 121.395 121.395 122.276 -0.881 RESID 194 (E): HA 3.987 3.987 4.097 -0.110 RESID 194 (E): CA 59.029 59.029 59.228 -0.199 RESID 194 (E): CB 30.277 30.277 29.502 0.775 RESID 194 (E): H 7.551 7.551 8.280 -0.729 RESID 195 (L): N 119.753 119.753 119.178 0.575 RESID 195 (L): HA 3.855 3.855 3.909 -0.054 RESID 195 (L): CA 57.809 57.809 57.582 0.227 RESID 195 (L): CB 43.543 43.543 41.816 1.726 RESID 195 (L): H 7.927 7.927 8.145 -0.218 RESID 196 (E): N 121.200 121.200 120.858 0.342 RESID 196 (E): HA 3.591 3.591 4.301 -0.710 RESID 196 (E): CA 58.906 58.906 58.688 0.218 RESID 196 (E): CB 28.937 28.937 29.691 -0.754 RESID 196 (E): H 9.059 9.059 8.037 1.022 RESID 197 (Q): N 116.723 116.723 118.168 -1.445 RESID 197 (Q): HA 3.917 3.917 4.174 -0.257 RESID 197 (Q): CA 58.000 58.000 57.563 0.437 RESID 197 (Q): CB 28.858 28.858 28.384 0.474 RESID 197 (Q): H 7.060 7.060 8.431 -1.371 RESID 198 (V): N 115.154 115.154 117.393 -2.239 RESID 198 (V): HA 4.030 4.030 4.135 -0.105 RESID 198 (V): CA 63.803 63.803 64.094 -0.291 RESID 198 (V): CB 33.803 33.803 32.897 0.906 RESID 198 (V): H 7.451 7.451 7.636 -0.185 RESID 199 (V): N 106.495 106.495 115.974 -9.479 RESID 199 (V): HA 4.539 4.539 4.368 0.171 RESID 199 (V): CA 60.613 60.613 62.347 -1.734 RESID 199 (V): CB 34.014 34.014 35.265 -1.251 RESID 199 (V): H 7.576 7.576 7.820 -0.244 RESID 200 (G): N 111.200 111.200 107.423 3.777 RESID 200 (G): CA 44.769 44.769 45.226 -0.457 RESID 200 (G): H 7.981 7.981 7.595 0.386 RESID 201 (Q): N 119.688 119.688 124.024 -4.336 RESID 201 (Q): HA 3.610 3.610 4.144 -0.534 RESID 201 (Q): CA 60.571 60.571 59.633 0.938 RESID 201 (Q): CB 27.228 27.228 28.626 -1.398 RESID 201 (Q): H 8.498 8.498 8.834 -0.336 RESID 202 (A): N 122.373 122.373 121.680 0.693 RESID 202 (A): HA 3.935 3.935 4.476 -0.541 RESID 202 (A): CA 55.606 55.606 54.450 1.156 RESID 202 (A): CB 17.746 17.746 17.999 -0.253 RESID 202 (A): H 8.291 8.291 8.241 0.050 RESID 203 (V): N 119.328 119.328 120.068 -0.740 RESID 203 (V): HA 3.618 3.618 3.575 0.043 RESID 203 (V): CA 65.113 65.113 66.389 -1.276 RESID 203 (V): CB 31.085 31.085 31.145 -0.060 RESID 203 (V): H 8.358 8.358 7.831 0.527 RESID 204 (A): N 123.342 123.342 120.832 2.510 RESID 204 (A): HA 3.599 3.599 3.904 -0.305 RESID 204 (A): CA 55.888 55.888 55.160 0.728 RESID 204 (A): CB 19.929 19.929 18.266 1.663 RESID 204 (A): H 7.885 7.885 8.585 -0.700 RESID 205 (Q): N 114.955 114.955 115.702 -0.747 RESID 205 (Q): HA 3.762 3.762 4.006 -0.244 RESID 205 (Q): CA 59.079 59.079 58.633 0.446 RESID 205 (Q): CB 28.052 28.052 28.766 -0.714 RESID 205 (Q): H 7.683 7.683 7.727 -0.044 RESID 206 (Q): N 120.118 120.118 119.552 0.566 RESID 206 (Q): HA 3.950 3.950 4.238 -0.288 RESID 206 (Q): CA 59.072 59.072 58.604 0.468 RESID 206 (Q): CB 28.886 28.886 29.251 -0.365 RESID 206 (Q): H 7.339 7.339 8.167 -0.828 RESID 207 (I): N 121.817 121.817 118.947 2.870 RESID 207 (I): HA 3.440 3.440 3.671 -0.231 RESID 207 (I): CA 65.448 65.448 65.537 -0.089 RESID 207 (I): CB 38.070 38.070 37.578 0.492 RESID 207 (I): H 8.464 8.464 8.496 -0.032 RESID 208 (H): N 117.120 117.120 118.850 -1.730 RESID 208 (H): HA 4.375 4.375 4.645 -0.270 RESID 208 (H): CA 59.657 59.657 59.142 0.515 RESID 208 (H): CB 28.715 28.715 30.648 -1.933 RESID 208 (H): H 8.171 8.171 7.803 0.368 RESID 209 (A): N 121.488 121.488 121.811 -0.323 RESID 209 (A): HA 3.832 3.832 4.284 -0.452 RESID 209 (A): CA 54.755 54.755 53.834 0.921 RESID 209 (A): CB 18.039 18.039 18.462 -0.423 RESID 209 (A): H 8.131 8.131 8.035 0.096 RESID 210 (F): N 119.874 119.874 120.787 -0.913 RESID 210 (F): HA 3.849 3.849 4.291 -0.442 RESID 210 (F): CA 61.382 61.382 61.748 -0.366 RESID 210 (F): CB 39.206 39.206 39.048 0.158 RESID 210 (F): H 7.771 7.771 8.637 -0.866 RESID 211 (F): N 113.116 113.116 116.173 -3.057 RESID 211 (F): HA 4.218 4.218 4.208 0.010 RESID 211 (F): CA 60.337 60.337 61.439 -1.102 RESID 211 (F): CB 39.664 39.664 38.629 1.036 RESID 211 (F): H 7.296 7.296 8.101 -0.805 RESID 212 (T): N 111.426 111.426 112.019 -0.593 RESID 212 (T): HA 4.182 4.182 4.093 0.089 RESID 212 (T): CA 62.434 62.434 65.365 -2.931 RESID 212 (T): CB 69.944 69.944 69.281 0.663 RESID 212 (T): H 7.328 7.328 8.076 -0.748 RESID 213 (Q): N 123.682 123.682 120.682 3.000 RESID 213 (Q): HA 4.410 4.410 4.706 -0.296 RESID 213 (Q): CA 54.441 54.441 52.232 2.209 RESID 213 (Q): CB 29.136 29.136 30.216 -1.080 RESID 213 (Q): H 7.557 7.557 7.699 -0.142 RESID 214 (P): HA 4.176 4.176 3.384 0.792 RESID 214 (P): CA 63.466 63.466 62.274 1.192 RESID 214 (P): CB 31.987 31.987 31.767 0.220 N HA C CA CB H RESID 157 (P): ----- -0.366 ----- 0.702 1.303 ----- RESID 158 (S): -1.473 -0.073 ----- -1.825 1.115 0.074 RESID 159 (L): 4.290 0.002 ----- 0.050 -0.353 0.339 RESID 160 (L): 3.693 -0.648 ----- 0.629 0.259 0.463 RESID 161 (R): -2.282 -0.602 ----- -0.023 -0.501 -0.880 RESID 162 (T): 1.494 0.075 ----- -1.864 -2.285 -0.620 RESID 163 (V): -0.434 0.086 ----- 0.573 -0.242 0.605 RESID 164 (Q): -1.223 -0.205 ----- 0.046 0.571 0.330 RESID 165 (Q): -2.501 -0.191 ----- -0.395 0.769 -0.842 RESID 166 (I): 2.683 -0.544 ----- 1.423 -0.684 -0.401 RESID 167 (P): ----- -0.529 ----- 1.121 -0.286 ----- RESID 168 (G): -2.285 ----- ----- 0.099 ----- -0.216 RESID 169 (V): -3.032 -0.016 ----- -0.322 -1.051 -0.102 RESID 170 (G): -0.158 ----- ----- 0.177 ----- -0.556 RESID 171 (K): -5.671 -0.104 ----- 0.828 1.050 -0.287 RESID 172 (V): 0.458 -0.215 ----- -0.249 0.547 0.556 RESID 173 (K): -3.624 -0.143 ----- -0.228 0.420 -1.110 RESID 174 (A): -2.811 -0.380 ----- 0.058 0.308 -1.057 RESID 175 (P): ----- -0.280 ----- 0.553 -0.590 ----- RESID 176 (L): -2.507 -0.325 ----- -0.112 -0.319 -0.832 RESID 177 (L): -1.214 -0.195 ----- 0.226 0.556 -1.309 RESID 178 (L): -1.957 -0.225 ----- -0.649 -0.399 -0.878 RESID 179 (Q): -1.210 -0.289 ----- -0.142 -0.685 -0.628 RESID 180 (K): 0.489 -0.519 ----- -1.049 -0.954 -1.407 RESID 181 (F): -0.520 -0.164 ----- -1.387 -0.504 0.329 RESID 182 (P): ----- 0.392 ----- -0.169 -0.834 ----- RESID 183 (S): 4.572 -0.073 ----- 0.124 2.013 -0.176 RESID 184 (I): 1.213 -0.285 ----- -0.804 0.047 0.271 RESID 185 (Q): 1.211 -0.476 ----- 0.802 -1.148 0.170 RESID 186 (Q): -0.414 -0.345 ----- 1.330 0.148 -0.481 RESID 187 (L): -1.824 -0.549 ----- -0.981 0.317 -1.117 RESID 188 (S): -1.981 -0.822 ----- -0.164 0.994 0.045 RESID 189 (N): -0.755 -0.107 ----- 0.568 1.110 -0.810 RESID 190 (A): 1.489 0.126 ----- -0.013 0.577 -0.823 RESID 191 (S): 3.424 -0.015 ----- -1.187 0.440 0.091 RESID 192 (I): -3.849 -0.403 ----- 1.125 -0.131 -0.116 RESID 193 (G): -0.998 ----- ----- -0.719 ----- 0.474 RESID 194 (E): -0.881 -0.110 ----- -0.199 0.775 -0.729 RESID 195 (L): 0.575 -0.054 ----- 0.227 1.726 -0.218 RESID 196 (E): 0.342 -0.710 ----- 0.218 -0.754 1.022 RESID 197 (Q): -1.445 -0.257 ----- 0.437 0.474 -1.371 RESID 198 (V): -2.239 -0.105 ----- -0.291 0.906 -0.185 RESID 199 (V): -9.479 0.171 ----- -1.734 -1.251 -0.244 RESID 200 (G): 3.777 ----- ----- -0.457 ----- 0.386 RESID 201 (Q): -4.336 -0.534 ----- 0.938 -1.398 -0.336 RESID 202 (A): 0.693 -0.541 ----- 1.156 -0.253 0.050 RESID 203 (V): -0.740 0.043 ----- -1.276 -0.060 0.527 RESID 204 (A): 2.510 -0.305 ----- 0.728 1.663 -0.700 RESID 205 (Q): -0.747 -0.244 ----- 0.446 -0.714 -0.044 RESID 206 (Q): 0.566 -0.288 ----- 0.468 -0.365 -0.828 RESID 207 (I): 2.870 -0.231 ----- -0.089 0.492 -0.032 RESID 208 (H): -1.730 -0.270 ----- 0.515 -1.933 0.368 RESID 209 (A): -0.323 -0.452 ----- 0.921 -0.423 0.096 RESID 210 (F): -0.913 -0.442 ----- -0.366 0.158 -0.866 RESID 211 (F): -3.057 0.010 ----- -1.102 1.036 -0.805 RESID 212 (T): -0.593 0.089 ----- -2.931 0.663 -0.748 RESID 213 (Q): 3.000 -0.296 ----- 2.209 -1.080 -0.142 RESID 214 (P): ----- 0.792 ----- 1.192 0.220 ----- DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 54 Average Difference: 0.515 +/- 2.606 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 62 Average Difference: 0.187 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 59 Average Difference: 0.019 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 55 Average Difference: -0.023 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.642 ppm Count: 54 Average Difference: 0.290 +/- 0.578 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 122.476 2.785 RESID 156 (E): CA 54.943 54.943 54.477 0.466 RESID 156 (E): CB 29.595 29.595 30.246 -0.651 RESID 156 (E): H 8.256 8.256 8.339 -0.083 RESID 157 (P): HA 4.218 4.218 4.330 -0.112 RESID 157 (P): CA 63.554 63.554 63.269 0.285 RESID 157 (P): CB 32.001 32.001 30.821 1.180 RESID 158 (S): N 115.564 115.564 119.506 -3.942 RESID 158 (S): HA 4.147 4.147 4.112 0.035 RESID 158 (S): CA 58.796 58.796 60.307 -1.511 RESID 158 (S): CB 63.301 63.301 63.380 -0.079 RESID 158 (S): H 8.260 8.260 8.627 -0.367 RESID 159 (L): N 127.034 127.034 122.165 4.869 RESID 159 (L): HA 4.016 4.016 4.008 0.008 RESID 159 (L): CA 57.781 57.781 57.511 0.270 RESID 159 (L): CB 41.496 41.496 41.599 -0.103 RESID 159 (L): H 8.196 8.196 8.351 -0.155 RESID 160 (L): N 119.250 119.250 114.064 5.186 RESID 160 (L): HA 3.692 3.692 4.255 -0.563 RESID 160 (L): CA 58.756 58.756 57.744 1.012 RESID 160 (L): CB 41.428 41.428 41.148 0.280 RESID 160 (L): H 7.838 7.838 7.296 0.542 RESID 161 (R): N 117.503 117.503 119.649 -2.146 RESID 161 (R): HA 3.763 3.763 4.074 -0.311 RESID 161 (R): CA 59.026 59.026 58.736 0.290 RESID 161 (R): CB 29.801 29.801 29.973 -0.172 RESID 161 (R): H 7.550 7.550 8.201 -0.651 RESID 162 (T): N 116.102 116.102 114.678 1.424 RESID 162 (T): HA 4.252 4.252 4.423 -0.171 RESID 162 (T): CA 63.719 63.719 65.240 -1.521 RESID 162 (T): CB 66.712 66.712 69.516 -2.804 RESID 162 (T): H 7.743 7.743 8.654 -0.911 RESID 163 (V): N 119.306 119.306 123.460 -4.154 RESID 163 (V): HA 3.374 3.374 3.657 -0.283 RESID 163 (V): CA 65.770 65.770 66.859 -1.089 RESID 163 (V): CB 31.670 31.670 31.473 0.198 RESID 163 (V): H 8.029 8.029 7.954 0.075 RESID 164 (Q): N 116.563 116.563 117.121 -0.558 RESID 164 (Q): HA 3.639 3.639 3.933 -0.294 RESID 164 (Q): CA 58.337 58.337 58.306 0.031 RESID 164 (Q): CB 28.678 28.678 27.719 0.959 RESID 164 (Q): H 8.055 8.055 8.044 0.011 RESID 165 (Q): N 114.540 114.540 117.094 -2.554 RESID 165 (Q): HA 3.940 3.940 4.186 -0.246 RESID 165 (Q): CA 55.530 55.530 55.469 0.061 RESID 165 (Q): CB 29.250 29.250 29.061 0.189 RESID 165 (Q): H 7.028 7.028 7.650 -0.622 RESID 166 (I): N 125.636 125.636 123.809 1.827 RESID 166 (I): HA 3.359 3.359 3.683 -0.324 RESID 166 (I): CA 60.282 60.282 59.123 1.159 RESID 166 (I): CB 37.612 37.612 37.838 -0.226 RESID 166 (I): H 7.141 7.141 8.163 -1.022 RESID 167 (P): HA 3.928 3.928 4.416 -0.488 RESID 167 (P): CA 64.385 64.385 63.378 1.007 RESID 167 (P): CB 31.718 31.718 32.018 -0.300 RESID 168 (G): N 108.788 108.788 111.019 -2.231 RESID 168 (G): CA 44.989 44.989 44.987 0.002 RESID 168 (G): H 8.026 8.026 8.140 -0.114 RESID 169 (V): N 121.103 121.103 123.589 -2.486 RESID 169 (V): HA 3.670 3.670 3.745 -0.075 RESID 169 (V): CA 64.709 64.709 64.882 -0.173 RESID 169 (V): CB 30.920 30.920 31.896 -0.977 RESID 169 (V): H 7.603 7.603 7.601 0.002 RESID 170 (G): N 106.137 106.137 106.695 -0.558 RESID 170 (G): CA 44.872 44.872 44.614 0.258 RESID 170 (G): H 7.481 7.481 7.938 -0.457 RESID 171 (K): N 116.989 116.989 123.273 -6.284 RESID 171 (K): HA 3.793 3.793 3.893 -0.100 RESID 171 (K): CA 59.141 59.141 58.257 0.884 RESID 171 (K): CB 33.067 33.067 31.982 1.085 RESID 171 (K): H 8.273 8.273 8.632 -0.359 RESID 172 (V): N 118.550 118.550 118.298 0.252 RESID 172 (V): HA 3.701 3.701 3.873 -0.172 RESID 172 (V): CA 64.800 64.800 65.193 -0.393 RESID 172 (V): CB 31.979 31.979 31.729 0.250 RESID 172 (V): H 8.165 8.165 7.529 0.636 RESID 173 (K): N 115.404 115.404 119.392 -3.988 RESID 173 (K): HA 4.108 4.108 4.228 -0.120 RESID 173 (K): CA 57.063 57.063 57.319 -0.256 RESID 173 (K): CB 33.061 33.061 32.520 0.541 RESID 173 (K): H 7.432 7.432 8.275 -0.843 RESID 174 (A): N 120.967 120.967 123.562 -2.595 RESID 174 (A): HA 3.728 3.728 4.059 -0.331 RESID 174 (A): CA 57.049 57.049 56.908 0.141 RESID 174 (A): CB 16.633 16.633 16.385 0.248 RESID 174 (A): H 7.164 7.164 8.560 -1.396 RESID 175 (P): HA 3.989 3.989 4.317 -0.328 RESID 175 (P): CA 65.795 65.795 64.888 0.907 RESID 175 (P): CB 30.763 30.763 31.323 -0.560 RESID 176 (L): N 116.715 116.715 118.865 -2.150 RESID 176 (L): HA 3.885 3.885 4.118 -0.233 RESID 176 (L): CA 57.190 57.190 57.483 -0.293 RESID 176 (L): CB 41.483 41.483 41.862 -0.379 RESID 176 (L): H 6.565 6.565 7.455 -0.890 RESID 177 (L): N 119.180 119.180 119.847 -0.667 RESID 177 (L): HA 3.916 3.916 4.098 -0.182 RESID 177 (L): CA 57.823 57.823 57.476 0.347 RESID 177 (L): CB 42.464 42.464 41.897 0.567 RESID 177 (L): H 7.520 7.520 8.809 -1.289 RESID 178 (L): N 118.057 118.057 119.603 -1.546 RESID 178 (L): HA 3.977 3.977 4.124 -0.147 RESID 178 (L): CA 56.707 56.707 57.169 -0.462 RESID 178 (L): CB 41.464 41.464 41.931 -0.467 RESID 178 (L): H 7.599 7.599 7.870 -0.271 RESID 179 (Q): N 116.676 116.676 116.442 0.234 RESID 179 (Q): HA 3.789 3.789 4.171 -0.382 RESID 179 (Q): CA 58.106 58.106 57.860 0.246 RESID 179 (Q): CB 28.524 28.524 29.340 -0.816 RESID 179 (Q): H 7.251 7.251 7.593 -0.342 RESID 180 (K): N 116.819 116.819 118.400 -1.581 RESID 180 (K): HA 3.770 3.770 4.226 -0.456 RESID 180 (K): CA 56.408 56.408 57.291 -0.883 RESID 180 (K): CB 33.350 33.350 33.773 -0.423 RESID 180 (K): H 6.685 6.685 8.146 -1.461 RESID 181 (F): N 117.515 117.515 116.045 1.470 RESID 181 (F): HA 4.730 4.730 4.845 -0.115 RESID 181 (F): CA 53.829 53.829 55.624 -1.795 RESID 181 (F): CB 39.551 39.551 40.671 -1.120 RESID 181 (F): H 8.018 8.018 7.397 0.621 RESID 182 (P): HA 4.562 4.562 4.225 0.337 RESID 182 (P): CA 64.890 64.890 64.750 0.140 RESID 182 (P): CB 31.440 31.440 32.203 -0.763 RESID 183 (S): N 112.252 112.252 107.567 4.685 RESID 183 (S): HA 4.559 4.559 4.680 -0.121 RESID 183 (S): CA 56.630 56.630 57.081 -0.451 RESID 183 (S): CB 66.761 66.761 65.380 1.381 RESID 183 (S): H 7.441 7.441 7.549 -0.108 RESID 184 (I): N 122.959 122.959 119.884 3.075 RESID 184 (I): HA 3.536 3.536 3.615 -0.079 RESID 184 (I): CA 63.476 63.476 65.074 -1.598 RESID 184 (I): CB 37.076 37.076 37.516 -0.440 RESID 184 (I): H 9.023 9.023 8.713 0.310 RESID 185 (Q): N 122.211 122.211 120.695 1.516 RESID 185 (Q): HA 3.699 3.699 3.869 -0.170 RESID 185 (Q): CA 59.718 59.718 59.025 0.693 RESID 185 (Q): CB 27.302 27.302 28.260 -0.958 RESID 185 (Q): H 8.497 8.497 8.382 0.115 RESID 186 (Q): N 117.236 117.236 119.454 -2.218 RESID 186 (Q): HA 3.887 3.887 4.123 -0.236 RESID 186 (Q): CA 58.793 58.793 58.029 0.764 RESID 186 (Q): CB 29.662 29.662 28.720 0.942 RESID 186 (Q): H 7.534 7.534 8.028 -0.494 RESID 187 (L): N 121.185 121.185 122.695 -1.510 RESID 187 (L): HA 3.351 3.351 3.833 -0.482 RESID 187 (L): CA 57.638 57.638 58.432 -0.794 RESID 187 (L): CB 41.889 41.889 41.362 0.527 RESID 187 (L): H 7.865 7.865 8.924 -1.059 RESID 188 (S): N 111.786 111.786 114.461 -2.675 RESID 188 (S): HA 3.348 3.348 4.074 -0.726 RESID 188 (S): CA 60.666 60.666 61.151 -0.485 RESID 188 (S): CB 64.028 64.028 62.709 1.319 RESID 188 (S): H 7.942 7.942 7.877 0.065 RESID 189 (N): N 116.719 116.719 119.461 -2.742 RESID 189 (N): HA 4.564 4.564 5.061 -0.497 RESID 189 (N): CA 52.798 52.798 51.900 0.898 RESID 189 (N): CB 39.994 39.994 39.398 0.596 RESID 189 (N): H 6.890 6.890 7.842 -0.952 RESID 190 (A): N 124.825 124.825 123.461 1.364 RESID 190 (A): HA 4.006 4.006 3.601 0.405 RESID 190 (A): CA 52.394 52.394 52.298 0.096 RESID 190 (A): CB 18.955 18.955 18.219 0.736 RESID 190 (A): H 6.753 6.753 7.190 -0.437 RESID 191 (S): N 119.395 119.395 114.547 4.848 RESID 191 (S): HA 4.220 4.220 4.200 0.020 RESID 191 (S): CA 57.078 57.078 58.841 -1.763 RESID 191 (S): CB 64.365 64.365 63.630 0.735 RESID 191 (S): H 8.693 8.693 8.330 0.363 RESID 192 (I): N 121.860 121.860 125.818 -3.958 RESID 192 (I): HA 3.419 3.419 3.731 -0.312 RESID 192 (I): CA 64.403 64.403 63.631 0.772 RESID 192 (I): CB 36.752 36.752 36.815 -0.063 RESID 192 (I): H 8.560 8.560 8.690 -0.130 RESID 193 (G): N 106.916 106.916 106.529 0.387 RESID 193 (G): CA 46.856 46.856 47.223 -0.367 RESID 193 (G): H 8.328 8.328 8.786 -0.458 RESID 194 (E): N 121.395 121.395 122.447 -1.052 RESID 194 (E): HA 3.987 3.987 4.480 -0.493 RESID 194 (E): CA 59.029 59.029 57.739 1.290 RESID 194 (E): CB 30.277 30.277 29.589 0.688 RESID 194 (E): H 7.551 7.551 7.687 -0.136 RESID 195 (L): N 119.753 119.753 120.541 -0.788 RESID 195 (L): HA 3.855 3.855 3.908 -0.053 RESID 195 (L): CA 57.809 57.809 58.087 -0.278 RESID 195 (L): CB 43.543 43.543 41.914 1.629 RESID 195 (L): H 7.927 7.927 8.196 -0.269 RESID 196 (E): N 121.200 121.200 120.023 1.177 RESID 196 (E): HA 3.591 3.591 4.267 -0.676 RESID 196 (E): CA 58.906 58.906 58.913 -0.007 RESID 196 (E): CB 28.937 28.937 29.575 -0.638 RESID 196 (E): H 9.059 9.059 8.405 0.654 RESID 197 (Q): N 116.723 116.723 117.986 -1.263 RESID 197 (Q): HA 3.917 3.917 4.214 -0.297 RESID 197 (Q): CA 58.000 58.000 57.685 0.315 RESID 197 (Q): CB 28.858 28.858 28.354 0.504 RESID 197 (Q): H 7.060 7.060 7.850 -0.790 RESID 198 (V): N 115.154 115.154 116.920 -1.766 RESID 198 (V): HA 4.030 4.030 4.104 -0.074 RESID 198 (V): CA 63.803 63.803 64.429 -0.626 RESID 198 (V): CB 33.803 33.803 33.102 0.701 RESID 198 (V): H 7.451 7.451 7.638 -0.187 RESID 199 (V): N 106.495 106.495 116.378 -9.883 RESID 199 (V): HA 4.539 4.539 4.229 0.310 RESID 199 (V): CA 60.613 60.613 62.642 -2.029 RESID 199 (V): CB 34.014 34.014 35.216 -1.202 RESID 199 (V): H 7.576 7.576 7.822 -0.246 RESID 200 (G): N 111.200 111.200 107.266 3.934 RESID 200 (G): CA 44.769 44.769 45.814 -1.045 RESID 200 (G): H 7.981 7.981 7.407 0.574 RESID 201 (Q): N 119.688 119.688 123.690 -4.002 RESID 201 (Q): HA 3.610 3.610 3.942 -0.332 RESID 201 (Q): CA 60.571 60.571 59.714 0.857 RESID 201 (Q): CB 27.228 27.228 28.822 -1.594 RESID 201 (Q): H 8.498 8.498 8.786 -0.288 RESID 202 (A): N 122.373 122.373 120.971 1.402 RESID 202 (A): HA 3.935 3.935 4.139 -0.204 RESID 202 (A): CA 55.606 55.606 54.533 1.073 RESID 202 (A): CB 17.746 17.746 17.684 0.062 RESID 202 (A): H 8.291 8.291 8.277 0.014 RESID 203 (V): N 119.328 119.328 120.756 -1.428 RESID 203 (V): HA 3.618 3.618 3.619 -0.001 RESID 203 (V): CA 65.113 65.113 64.732 0.381 RESID 203 (V): CB 31.085 31.085 31.023 0.062 RESID 203 (V): H 8.358 8.358 7.682 0.676 RESID 204 (A): N 123.342 123.342 121.067 2.275 RESID 204 (A): HA 3.599 3.599 3.871 -0.272 RESID 204 (A): CA 55.888 55.888 55.369 0.519 RESID 204 (A): CB 19.929 19.929 18.213 1.716 RESID 204 (A): H 7.885 7.885 8.662 -0.777 RESID 205 (Q): N 114.955 114.955 115.810 -0.855 RESID 205 (Q): HA 3.762 3.762 4.155 -0.393 RESID 205 (Q): CA 59.079 59.079 58.290 0.789 RESID 205 (Q): CB 28.052 28.052 28.955 -0.903 RESID 205 (Q): H 7.683 7.683 7.802 -0.119 RESID 206 (Q): N 120.118 120.118 120.195 -0.077 RESID 206 (Q): HA 3.950 3.950 4.170 -0.220 RESID 206 (Q): CA 59.072 59.072 58.520 0.552 RESID 206 (Q): CB 28.886 28.886 28.769 0.117 RESID 206 (Q): H 7.339 7.339 8.208 -0.869 RESID 207 (I): N 121.817 121.817 121.475 0.342 RESID 207 (I): HA 3.440 3.440 3.699 -0.259 RESID 207 (I): CA 65.448 65.448 65.922 -0.474 RESID 207 (I): CB 38.070 38.070 38.125 -0.055 RESID 207 (I): H 8.464 8.464 8.666 -0.202 RESID 208 (H): N 117.120 117.120 119.617 -2.497 RESID 208 (H): HA 4.375 4.375 4.020 0.355 RESID 208 (H): CA 59.657 59.657 59.125 0.532 RESID 208 (H): CB 28.715 28.715 29.728 -1.013 RESID 208 (H): H 8.171 8.171 7.786 0.385 RESID 209 (A): N 121.488 121.488 118.854 2.634 RESID 209 (A): HA 3.832 3.832 3.800 0.032 RESID 209 (A): CA 54.755 54.755 52.539 2.216 RESID 209 (A): CB 18.039 18.039 18.674 -0.635 RESID 209 (A): H 8.131 8.131 7.640 0.491 RESID 210 (F): N 119.874 119.874 121.480 -1.606 RESID 210 (F): HA 3.849 3.849 4.062 -0.213 RESID 210 (F): CA 61.382 61.382 61.256 0.126 RESID 210 (F): CB 39.206 39.206 39.285 -0.079 RESID 210 (F): H 7.771 7.771 7.154 0.617 RESID 211 (F): N 113.116 113.116 114.699 -1.583 RESID 211 (F): HA 4.218 4.218 4.530 -0.312 RESID 211 (F): CA 60.337 60.337 57.909 2.428 RESID 211 (F): CB 39.664 39.664 38.250 1.414 RESID 211 (F): H 7.296 7.296 7.697 -0.401 RESID 212 (T): N 111.426 111.426 114.714 -3.288 RESID 212 (T): HA 4.182 4.182 3.944 0.238 RESID 212 (T): CA 62.434 62.434 65.039 -2.605 RESID 212 (T): CB 69.944 69.944 68.406 1.538 RESID 212 (T): H 7.328 7.328 7.576 -0.248 RESID 213 (Q): N 123.682 123.682 120.073 3.609 RESID 213 (Q): HA 4.410 4.410 4.658 -0.248 RESID 213 (Q): CA 54.441 54.441 52.735 1.706 RESID 213 (Q): CB 29.136 29.136 29.688 -0.552 RESID 213 (Q): H 7.557 7.557 7.397 0.160 RESID 214 (P): HA 4.176 4.176 4.294 -0.118 RESID 214 (P): CA 63.466 63.466 62.907 0.559 RESID 214 (P): CB 31.987 31.987 31.841 0.146 N HA C CA CB H RESID 157 (P): ----- -0.112 ----- 0.285 1.180 ----- RESID 158 (S): -3.942 0.035 ----- -1.511 -0.079 -0.367 RESID 159 (L): 4.869 0.008 ----- 0.270 -0.103 -0.155 RESID 160 (L): 5.186 -0.563 ----- 1.012 0.280 0.542 RESID 161 (R): -2.146 -0.311 ----- 0.290 -0.172 -0.651 RESID 162 (T): 1.424 -0.171 ----- -1.521 -2.804 -0.911 RESID 163 (V): -4.154 -0.283 ----- -1.089 0.198 0.075 RESID 164 (Q): -0.558 -0.294 ----- 0.031 0.959 0.011 RESID 165 (Q): -2.554 -0.246 ----- 0.061 0.189 -0.622 RESID 166 (I): 1.827 -0.324 ----- 1.159 -0.226 -1.022 RESID 167 (P): ----- -0.488 ----- 1.007 -0.300 ----- RESID 168 (G): -2.231 ----- ----- 0.002 ----- -0.114 RESID 169 (V): -2.486 -0.075 ----- -0.173 -0.977 0.002 RESID 170 (G): -0.558 ----- ----- 0.258 ----- -0.457 RESID 171 (K): -6.284 -0.100 ----- 0.884 1.085 -0.359 RESID 172 (V): 0.252 -0.172 ----- -0.393 0.250 0.636 RESID 173 (K): -3.988 -0.120 ----- -0.256 0.541 -0.843 RESID 174 (A): -2.595 -0.331 ----- 0.141 0.248 -1.396 RESID 175 (P): ----- -0.328 ----- 0.907 -0.560 ----- RESID 176 (L): -2.150 -0.233 ----- -0.293 -0.379 -0.890 RESID 177 (L): -0.667 -0.182 ----- 0.347 0.567 -1.289 RESID 178 (L): -1.546 -0.147 ----- -0.462 -0.467 -0.271 RESID 179 (Q): 0.234 -0.382 ----- 0.246 -0.816 -0.342 RESID 180 (K): -1.581 -0.456 ----- -0.883 -0.423 -1.461 RESID 181 (F): 1.470 -0.115 ----- -1.795 -1.120 0.621 RESID 182 (P): ----- 0.337 ----- 0.140 -0.763 ----- RESID 183 (S): 4.685 -0.121 ----- -0.451 1.381 -0.108 RESID 184 (I): 3.075 -0.079 ----- -1.598 -0.440 0.310 RESID 185 (Q): 1.516 -0.170 ----- 0.693 -0.958 0.115 RESID 186 (Q): -2.218 -0.236 ----- 0.764 0.942 -0.494 RESID 187 (L): -1.510 -0.482 ----- -0.794 0.527 -1.059 RESID 188 (S): -2.675 -0.726 ----- -0.485 1.319 0.065 RESID 189 (N): -2.742 -0.497 ----- 0.898 0.596 -0.952 RESID 190 (A): 1.364 0.405 ----- 0.096 0.736 -0.437 RESID 191 (S): 4.848 0.020 ----- -1.763 0.735 0.363 RESID 192 (I): -3.958 -0.312 ----- 0.772 -0.063 -0.130 RESID 193 (G): 0.387 ----- ----- -0.367 ----- -0.458 RESID 194 (E): -1.052 -0.493 ----- 1.290 0.688 -0.136 RESID 195 (L): -0.788 -0.053 ----- -0.278 1.629 -0.269 RESID 196 (E): 1.177 -0.676 ----- -0.007 -0.638 0.654 RESID 197 (Q): -1.263 -0.297 ----- 0.315 0.504 -0.790 RESID 198 (V): -1.766 -0.074 ----- -0.626 0.701 -0.187 RESID 199 (V): -9.883 0.310 ----- -2.029 -1.202 -0.246 RESID 200 (G): 3.934 ----- ----- -1.045 ----- 0.574 RESID 201 (Q): -4.002 -0.332 ----- 0.857 -1.594 -0.288 RESID 202 (A): 1.402 -0.204 ----- 1.073 0.062 0.014 RESID 203 (V): -1.428 -0.001 ----- 0.381 0.062 0.676 RESID 204 (A): 2.275 -0.272 ----- 0.519 1.716 -0.777 RESID 205 (Q): -0.855 -0.393 ----- 0.789 -0.903 -0.119 RESID 206 (Q): -0.077 -0.220 ----- 0.552 0.117 -0.869 RESID 207 (I): 0.342 -0.259 ----- -0.474 -0.055 -0.202 RESID 208 (H): -2.497 0.355 ----- 0.532 -1.013 0.385 RESID 209 (A): 2.634 0.032 ----- 2.216 -0.635 0.491 RESID 210 (F): -1.606 -0.213 ----- 0.126 -0.079 0.617 RESID 211 (F): -1.583 -0.312 ----- 2.428 1.414 -0.401 RESID 212 (T): -3.288 0.238 ----- -2.605 1.538 -0.248 RESID 213 (Q): 3.609 -0.248 ----- 1.706 -0.552 0.160 RESID 214 (P): ----- -0.118 ----- 0.559 0.146 ----- DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 54 Average Difference: 0.580 +/- 2.951 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 62 Average Difference: 0.164 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.987 ppm Count: 59 Average Difference: -0.054 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 0.881 ppm Count: 55 Average Difference: -0.042 +/- 0.888 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 54 Average Difference: 0.243 +/- 0.550 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 123.264 1.997 RESID 156 (E): CA 54.943 54.943 54.416 0.527 RESID 156 (E): CB 29.595 29.595 29.942 -0.347 RESID 156 (E): H 8.256 8.256 8.426 -0.170 RESID 157 (P): HA 4.218 4.218 4.323 -0.105 RESID 157 (P): CA 63.554 63.554 63.264 0.290 RESID 157 (P): CB 32.001 32.001 31.625 0.376 RESID 158 (S): N 115.564 115.564 119.806 -4.242 RESID 158 (S): HA 4.147 4.147 4.329 -0.182 RESID 158 (S): CA 58.796 58.796 58.950 -0.154 RESID 158 (S): CB 63.301 63.301 63.212 0.088 RESID 158 (S): H 8.260 8.260 8.253 0.007 RESID 159 (L): N 127.034 127.034 122.092 4.942 RESID 159 (L): HA 4.016 4.016 4.099 -0.083 RESID 159 (L): CA 57.781 57.781 57.502 0.279 RESID 159 (L): CB 41.496 41.496 42.062 -0.566 RESID 159 (L): H 8.196 8.196 8.259 -0.063 RESID 160 (L): N 119.250 119.250 118.783 0.467 RESID 160 (L): HA 3.692 3.692 4.172 -0.480 RESID 160 (L): CA 58.756 58.756 57.920 0.836 RESID 160 (L): CB 41.428 41.428 41.971 -0.543 RESID 160 (L): H 7.838 7.838 7.411 0.427 RESID 161 (R): N 117.503 117.503 118.229 -0.726 RESID 161 (R): HA 3.763 3.763 4.040 -0.277 RESID 161 (R): CA 59.026 59.026 59.026 -0.000 RESID 161 (R): CB 29.801 29.801 30.119 -0.318 RESID 161 (R): H 7.550 7.550 8.489 -0.939 RESID 162 (T): N 116.102 116.102 112.752 3.350 RESID 162 (T): HA 4.252 4.252 4.459 -0.207 RESID 162 (T): CA 63.719 63.719 65.411 -1.692 RESID 162 (T): CB 66.712 66.712 69.566 -2.854 RESID 162 (T): H 7.743 7.743 8.364 -0.621 RESID 163 (V): N 119.306 119.306 120.096 -0.790 RESID 163 (V): HA 3.374 3.374 3.562 -0.188 RESID 163 (V): CA 65.770 65.770 65.336 0.434 RESID 163 (V): CB 31.670 31.670 32.183 -0.513 RESID 163 (V): H 8.029 8.029 7.060 0.969 RESID 164 (Q): N 116.563 116.563 117.635 -1.072 RESID 164 (Q): HA 3.639 3.639 3.911 -0.272 RESID 164 (Q): CA 58.337 58.337 58.134 0.203 RESID 164 (Q): CB 28.678 28.678 28.327 0.351 RESID 164 (Q): H 8.055 8.055 7.769 0.286 RESID 165 (Q): N 114.540 114.540 117.036 -2.496 RESID 165 (Q): HA 3.940 3.940 4.177 -0.237 RESID 165 (Q): CA 55.530 55.530 55.199 0.331 RESID 165 (Q): CB 29.250 29.250 28.365 0.885 RESID 165 (Q): H 7.028 7.028 7.900 -0.872 RESID 166 (I): N 125.636 125.636 123.008 2.628 RESID 166 (I): HA 3.359 3.359 3.808 -0.449 RESID 166 (I): CA 60.282 60.282 58.787 1.495 RESID 166 (I): CB 37.612 37.612 38.442 -0.830 RESID 166 (I): H 7.141 7.141 7.584 -0.443 RESID 167 (P): HA 3.928 3.928 4.459 -0.531 RESID 167 (P): CA 64.385 64.385 63.132 1.253 RESID 167 (P): CB 31.718 31.718 32.057 -0.339 RESID 168 (G): N 108.788 108.788 111.216 -2.428 RESID 168 (G): CA 44.989 44.989 44.930 0.059 RESID 168 (G): H 8.026 8.026 8.236 -0.210 RESID 169 (V): N 121.103 121.103 124.108 -3.005 RESID 169 (V): HA 3.670 3.670 3.757 -0.087 RESID 169 (V): CA 64.709 64.709 65.061 -0.352 RESID 169 (V): CB 30.920 30.920 31.880 -0.960 RESID 169 (V): H 7.603 7.603 7.819 -0.216 RESID 170 (G): N 106.137 106.137 106.740 -0.603 RESID 170 (G): CA 44.872 44.872 44.863 0.009 RESID 170 (G): H 7.481 7.481 8.102 -0.621 RESID 171 (K): N 116.989 116.989 122.177 -5.188 RESID 171 (K): HA 3.793 3.793 3.886 -0.093 RESID 171 (K): CA 59.141 59.141 58.161 0.980 RESID 171 (K): CB 33.067 33.067 32.045 1.022 RESID 171 (K): H 8.273 8.273 8.585 -0.312 RESID 172 (V): N 118.550 118.550 117.751 0.799 RESID 172 (V): HA 3.701 3.701 3.815 -0.114 RESID 172 (V): CA 64.800 64.800 65.084 -0.284 RESID 172 (V): CB 31.979 31.979 31.610 0.369 RESID 172 (V): H 8.165 8.165 7.503 0.662 RESID 173 (K): N 115.404 115.404 118.774 -3.370 RESID 173 (K): HA 4.108 4.108 4.213 -0.105 RESID 173 (K): CA 57.063 57.063 57.876 -0.813 RESID 173 (K): CB 33.061 33.061 32.805 0.256 RESID 173 (K): H 7.432 7.432 8.342 -0.910 RESID 174 (A): N 120.967 120.967 123.547 -2.580 RESID 174 (A): HA 3.728 3.728 4.066 -0.338 RESID 174 (A): CA 57.049 57.049 56.901 0.148 RESID 174 (A): CB 16.633 16.633 16.274 0.359 RESID 174 (A): H 7.164 7.164 8.459 -1.295 RESID 175 (P): HA 3.989 3.989 4.189 -0.200 RESID 175 (P): CA 65.795 65.795 65.521 0.274 RESID 175 (P): CB 30.763 30.763 31.465 -0.702 RESID 176 (L): N 116.715 116.715 119.184 -2.469 RESID 176 (L): HA 3.885 3.885 4.227 -0.342 RESID 176 (L): CA 57.190 57.190 57.486 -0.296 RESID 176 (L): CB 41.483 41.483 41.706 -0.223 RESID 176 (L): H 6.565 6.565 8.118 -1.553 RESID 177 (L): N 119.180 119.180 120.084 -0.904 RESID 177 (L): HA 3.916 3.916 4.100 -0.184 RESID 177 (L): CA 57.823 57.823 57.333 0.490 RESID 177 (L): CB 42.464 42.464 41.877 0.587 RESID 177 (L): H 7.520 7.520 8.620 -1.100 RESID 178 (L): N 118.057 118.057 119.561 -1.504 RESID 178 (L): HA 3.977 3.977 4.267 -0.290 RESID 178 (L): CA 56.707 56.707 57.392 -0.685 RESID 178 (L): CB 41.464 41.464 41.725 -0.261 RESID 178 (L): H 7.599 7.599 8.460 -0.861 RESID 179 (Q): N 116.676 116.676 118.021 -1.345 RESID 179 (Q): HA 3.789 3.789 3.972 -0.183 RESID 179 (Q): CA 58.106 58.106 58.227 -0.121 RESID 179 (Q): CB 28.524 28.524 28.544 -0.020 RESID 179 (Q): H 7.251 7.251 7.928 -0.677 RESID 180 (K): N 116.819 116.819 115.571 1.248 RESID 180 (K): HA 3.770 3.770 4.073 -0.303 RESID 180 (K): CA 56.408 56.408 56.503 -0.095 RESID 180 (K): CB 33.350 33.350 33.786 -0.437 RESID 180 (K): H 6.685 6.685 7.217 -0.532 RESID 181 (F): N 117.515 117.515 118.363 -0.848 RESID 181 (F): HA 4.730 4.730 4.934 -0.204 RESID 181 (F): CA 53.829 53.829 54.642 -0.813 RESID 181 (F): CB 39.551 39.551 38.882 0.669 RESID 181 (F): H 8.018 8.018 7.485 0.533 RESID 182 (P): HA 4.562 4.562 4.183 0.379 RESID 182 (P): CA 64.890 64.890 64.896 -0.006 RESID 182 (P): CB 31.440 31.440 32.154 -0.714 RESID 183 (S): N 112.252 112.252 107.832 4.420 RESID 183 (S): HA 4.559 4.559 4.683 -0.124 RESID 183 (S): CA 56.630 56.630 56.918 -0.288 RESID 183 (S): CB 66.761 66.761 65.571 1.190 RESID 183 (S): H 7.441 7.441 7.629 -0.188 RESID 184 (I): N 122.959 122.959 120.383 2.576 RESID 184 (I): HA 3.536 3.536 3.808 -0.272 RESID 184 (I): CA 63.476 63.476 64.321 -0.845 RESID 184 (I): CB 37.076 37.076 36.591 0.485 RESID 184 (I): H 9.023 9.023 8.796 0.227 RESID 185 (Q): N 122.211 122.211 121.626 0.585 RESID 185 (Q): HA 3.699 3.699 4.168 -0.469 RESID 185 (Q): CA 59.718 59.718 58.615 1.103 RESID 185 (Q): CB 27.302 27.302 27.882 -0.580 RESID 185 (Q): H 8.497 8.497 8.324 0.173 RESID 186 (Q): N 117.236 117.236 117.137 0.099 RESID 186 (Q): HA 3.887 3.887 4.192 -0.305 RESID 186 (Q): CA 58.793 58.793 57.326 1.467 RESID 186 (Q): CB 29.662 29.662 29.395 0.267 RESID 186 (Q): H 7.534 7.534 7.989 -0.455 RESID 187 (L): N 121.185 121.185 122.768 -1.583 RESID 187 (L): HA 3.351 3.351 4.031 -0.680 RESID 187 (L): CA 57.638 57.638 58.652 -1.014 RESID 187 (L): CB 41.889 41.889 41.699 0.190 RESID 187 (L): H 7.865 7.865 9.014 -1.149 RESID 188 (S): N 111.786 111.786 113.672 -1.886 RESID 188 (S): HA 3.348 3.348 4.316 -0.968 RESID 188 (S): CA 60.666 60.666 60.983 -0.317 RESID 188 (S): CB 64.028 64.028 62.942 1.086 RESID 188 (S): H 7.942 7.942 7.854 0.088 RESID 189 (N): N 116.719 116.719 116.992 -0.273 RESID 189 (N): HA 4.564 4.564 4.550 0.014 RESID 189 (N): CA 52.798 52.798 51.644 1.154 RESID 189 (N): CB 39.994 39.994 38.973 1.021 RESID 189 (N): H 6.890 6.890 7.695 -0.805 RESID 190 (A): N 124.825 124.825 122.223 2.602 RESID 190 (A): HA 4.006 4.006 3.923 0.083 RESID 190 (A): CA 52.394 52.394 52.629 -0.235 RESID 190 (A): CB 18.955 18.955 18.470 0.485 RESID 190 (A): H 6.753 6.753 7.163 -0.410 RESID 191 (S): N 119.395 119.395 113.362 6.033 RESID 191 (S): HA 4.220 4.220 4.188 0.032 RESID 191 (S): CA 57.078 57.078 58.352 -1.274 RESID 191 (S): CB 64.365 64.365 63.876 0.489 RESID 191 (S): H 8.693 8.693 8.338 0.355 RESID 192 (I): N 121.860 121.860 122.912 -1.052 RESID 192 (I): HA 3.419 3.419 4.025 -0.606 RESID 192 (I): CA 64.403 64.403 63.426 0.977 RESID 192 (I): CB 36.752 36.752 37.494 -0.742 RESID 192 (I): H 8.560 8.560 8.437 0.123 RESID 193 (G): N 106.916 106.916 107.990 -1.074 RESID 193 (G): CA 46.856 46.856 47.604 -0.748 RESID 193 (G): H 8.328 8.328 8.383 -0.055 RESID 194 (E): N 121.395 121.395 122.490 -1.095 RESID 194 (E): HA 3.987 3.987 4.326 -0.339 RESID 194 (E): CA 59.029 59.029 59.242 -0.213 RESID 194 (E): CB 30.277 30.277 29.750 0.527 RESID 194 (E): H 7.551 7.551 8.273 -0.722 RESID 195 (L): N 119.753 119.753 119.474 0.279 RESID 195 (L): HA 3.855 3.855 4.021 -0.166 RESID 195 (L): CA 57.809 57.809 57.816 -0.007 RESID 195 (L): CB 43.543 43.543 41.930 1.613 RESID 195 (L): H 7.927 7.927 7.644 0.283 RESID 196 (E): N 121.200 121.200 120.828 0.372 RESID 196 (E): HA 3.591 3.591 4.244 -0.653 RESID 196 (E): CA 58.906 58.906 58.878 0.028 RESID 196 (E): CB 28.937 28.937 29.824 -0.887 RESID 196 (E): H 9.059 9.059 8.089 0.970 RESID 197 (Q): N 116.723 116.723 117.683 -0.960 RESID 197 (Q): HA 3.917 3.917 4.195 -0.278 RESID 197 (Q): CA 58.000 58.000 57.678 0.322 RESID 197 (Q): CB 28.858 28.858 28.616 0.242 RESID 197 (Q): H 7.060 7.060 8.084 -1.024 RESID 198 (V): N 115.154 115.154 118.388 -3.234 RESID 198 (V): HA 4.030 4.030 4.048 -0.018 RESID 198 (V): CA 63.803 63.803 65.217 -1.414 RESID 198 (V): CB 33.803 33.803 33.314 0.489 RESID 198 (V): H 7.451 7.451 7.728 -0.277 RESID 199 (V): N 106.495 106.495 115.897 -9.402 RESID 199 (V): HA 4.539 4.539 4.294 0.245 RESID 199 (V): CA 60.613 60.613 62.472 -1.859 RESID 199 (V): CB 34.014 34.014 34.930 -0.916 RESID 199 (V): H 7.576 7.576 7.751 -0.175 RESID 200 (G): N 111.200 111.200 107.084 4.116 RESID 200 (G): CA 44.769 44.769 45.807 -1.038 RESID 200 (G): H 7.981 7.981 7.383 0.598 RESID 201 (Q): N 119.688 119.688 123.001 -3.313 RESID 201 (Q): HA 3.610 3.610 3.953 -0.343 RESID 201 (Q): CA 60.571 60.571 59.445 1.126 RESID 201 (Q): CB 27.228 27.228 28.847 -1.619 RESID 201 (Q): H 8.498 8.498 8.787 -0.289 RESID 202 (A): N 122.373 122.373 120.798 1.575 RESID 202 (A): HA 3.935 3.935 4.160 -0.225 RESID 202 (A): CA 55.606 55.606 54.533 1.073 RESID 202 (A): CB 17.746 17.746 17.863 -0.117 RESID 202 (A): H 8.291 8.291 8.400 -0.109 RESID 203 (V): N 119.328 119.328 120.103 -0.775 RESID 203 (V): HA 3.618 3.618 3.563 0.055 RESID 203 (V): CA 65.113 65.113 66.407 -1.294 RESID 203 (V): CB 31.085 31.085 31.591 -0.506 RESID 203 (V): H 8.358 8.358 7.536 0.822 RESID 204 (A): N 123.342 123.342 119.676 3.666 RESID 204 (A): HA 3.599 3.599 3.908 -0.309 RESID 204 (A): CA 55.888 55.888 55.300 0.588 RESID 204 (A): CB 19.929 19.929 18.142 1.787 RESID 204 (A): H 7.885 7.885 8.413 -0.528 RESID 205 (Q): N 114.955 114.955 115.347 -0.392 RESID 205 (Q): HA 3.762 3.762 4.178 -0.416 RESID 205 (Q): CA 59.079 59.079 58.560 0.518 RESID 205 (Q): CB 28.052 28.052 28.774 -0.722 RESID 205 (Q): H 7.683 7.683 7.777 -0.094 RESID 206 (Q): N 120.118 120.118 119.774 0.344 RESID 206 (Q): HA 3.950 3.950 4.267 -0.317 RESID 206 (Q): CA 59.072 59.072 58.607 0.465 RESID 206 (Q): CB 28.886 28.886 29.419 -0.533 RESID 206 (Q): H 7.339 7.339 8.296 -0.957 RESID 207 (I): N 121.817 121.817 120.733 1.084 RESID 207 (I): HA 3.440 3.440 3.591 -0.151 RESID 207 (I): CA 65.448 65.448 66.188 -0.740 RESID 207 (I): CB 38.070 38.070 37.919 0.151 RESID 207 (I): H 8.464 8.464 8.634 -0.170 RESID 208 (H): N 117.120 117.120 119.503 -2.383 RESID 208 (H): HA 4.375 4.375 4.426 -0.051 RESID 208 (H): CA 59.657 59.657 59.900 -0.243 RESID 208 (H): CB 28.715 28.715 30.426 -1.711 RESID 208 (H): H 8.171 8.171 7.840 0.331 RESID 209 (A): N 121.488 121.488 120.774 0.714 RESID 209 (A): HA 3.832 3.832 4.315 -0.483 RESID 209 (A): CA 54.755 54.755 53.727 1.028 RESID 209 (A): CB 18.039 18.039 18.419 -0.380 RESID 209 (A): H 8.131 8.131 7.496 0.635 RESID 210 (F): N 119.874 119.874 121.440 -1.566 RESID 210 (F): HA 3.849 3.849 3.991 -0.142 RESID 210 (F): CA 61.382 61.382 61.999 -0.617 RESID 210 (F): CB 39.206 39.206 38.878 0.328 RESID 210 (F): H 7.771 7.771 8.322 -0.551 RESID 211 (F): N 113.116 113.116 116.032 -2.916 RESID 211 (F): HA 4.218 4.218 4.161 0.057 RESID 211 (F): CA 60.337 60.337 61.346 -1.008 RESID 211 (F): CB 39.664 39.664 38.171 1.493 RESID 211 (F): H 7.296 7.296 8.060 -0.764 RESID 212 (T): N 111.426 111.426 112.962 -1.536 RESID 212 (T): HA 4.182 4.182 4.105 0.077 RESID 212 (T): CA 62.434 62.434 64.365 -1.931 RESID 212 (T): CB 69.944 69.944 69.139 0.805 RESID 212 (T): H 7.328 7.328 7.892 -0.564 RESID 213 (Q): N 123.682 123.682 120.070 3.612 RESID 213 (Q): HA 4.410 4.410 4.604 -0.194 RESID 213 (Q): CA 54.441 54.441 52.411 2.030 RESID 213 (Q): CB 29.136 29.136 29.956 -0.820 RESID 213 (Q): H 7.557 7.557 7.520 0.037 RESID 214 (P): HA 4.176 4.176 4.121 0.055 RESID 214 (P): CA 63.466 63.466 62.843 0.623 RESID 214 (P): CB 31.987 31.987 31.924 0.062 N HA C CA CB H RESID 157 (P): ----- -0.105 ----- 0.290 0.376 ----- RESID 158 (S): -4.242 -0.182 ----- -0.154 0.088 0.007 RESID 159 (L): 4.942 -0.083 ----- 0.279 -0.566 -0.063 RESID 160 (L): 0.467 -0.480 ----- 0.836 -0.543 0.427 RESID 161 (R): -0.726 -0.277 ----- -0.000 -0.318 -0.939 RESID 162 (T): 3.350 -0.207 ----- -1.692 -2.854 -0.621 RESID 163 (V): -0.790 -0.188 ----- 0.434 -0.513 0.969 RESID 164 (Q): -1.072 -0.272 ----- 0.203 0.351 0.286 RESID 165 (Q): -2.496 -0.237 ----- 0.331 0.885 -0.872 RESID 166 (I): 2.628 -0.449 ----- 1.495 -0.830 -0.443 RESID 167 (P): ----- -0.531 ----- 1.253 -0.339 ----- RESID 168 (G): -2.428 ----- ----- 0.059 ----- -0.210 RESID 169 (V): -3.005 -0.087 ----- -0.352 -0.960 -0.216 RESID 170 (G): -0.603 ----- ----- 0.009 ----- -0.621 RESID 171 (K): -5.188 -0.093 ----- 0.980 1.022 -0.312 RESID 172 (V): 0.799 -0.114 ----- -0.284 0.369 0.662 RESID 173 (K): -3.370 -0.105 ----- -0.813 0.256 -0.910 RESID 174 (A): -2.580 -0.338 ----- 0.148 0.359 -1.295 RESID 175 (P): ----- -0.200 ----- 0.274 -0.702 ----- RESID 176 (L): -2.469 -0.342 ----- -0.296 -0.223 -1.553 RESID 177 (L): -0.904 -0.184 ----- 0.490 0.587 -1.100 RESID 178 (L): -1.504 -0.290 ----- -0.685 -0.261 -0.861 RESID 179 (Q): -1.345 -0.183 ----- -0.121 -0.020 -0.677 RESID 180 (K): 1.248 -0.303 ----- -0.095 -0.437 -0.532 RESID 181 (F): -0.848 -0.204 ----- -0.813 0.669 0.533 RESID 182 (P): ----- 0.379 ----- -0.006 -0.714 ----- RESID 183 (S): 4.420 -0.124 ----- -0.288 1.190 -0.188 RESID 184 (I): 2.576 -0.272 ----- -0.845 0.485 0.227 RESID 185 (Q): 0.585 -0.469 ----- 1.103 -0.580 0.173 RESID 186 (Q): 0.099 -0.305 ----- 1.467 0.267 -0.455 RESID 187 (L): -1.583 -0.680 ----- -1.014 0.190 -1.149 RESID 188 (S): -1.886 -0.968 ----- -0.317 1.086 0.088 RESID 189 (N): -0.273 0.014 ----- 1.154 1.021 -0.805 RESID 190 (A): 2.602 0.083 ----- -0.235 0.485 -0.410 RESID 191 (S): 6.033 0.032 ----- -1.274 0.489 0.355 RESID 192 (I): -1.052 -0.606 ----- 0.977 -0.742 0.123 RESID 193 (G): -1.074 ----- ----- -0.748 ----- -0.055 RESID 194 (E): -1.095 -0.339 ----- -0.213 0.527 -0.722 RESID 195 (L): 0.279 -0.166 ----- -0.007 1.613 0.283 RESID 196 (E): 0.372 -0.653 ----- 0.028 -0.887 0.970 RESID 197 (Q): -0.960 -0.278 ----- 0.322 0.242 -1.024 RESID 198 (V): -3.234 -0.018 ----- -1.414 0.489 -0.277 RESID 199 (V): -9.402 0.245 ----- -1.859 -0.916 -0.175 RESID 200 (G): 4.116 ----- ----- -1.038 ----- 0.598 RESID 201 (Q): -3.313 -0.343 ----- 1.126 -1.619 -0.289 RESID 202 (A): 1.575 -0.225 ----- 1.073 -0.117 -0.109 RESID 203 (V): -0.775 0.055 ----- -1.294 -0.506 0.822 RESID 204 (A): 3.666 -0.309 ----- 0.588 1.787 -0.528 RESID 205 (Q): -0.392 -0.416 ----- 0.518 -0.722 -0.094 RESID 206 (Q): 0.344 -0.317 ----- 0.465 -0.533 -0.957 RESID 207 (I): 1.084 -0.151 ----- -0.740 0.151 -0.170 RESID 208 (H): -2.383 -0.051 ----- -0.243 -1.711 0.331 RESID 209 (A): 0.714 -0.483 ----- 1.028 -0.380 0.635 RESID 210 (F): -1.566 -0.142 ----- -0.617 0.328 -0.551 RESID 211 (F): -2.916 0.057 ----- -1.008 1.493 -0.764 RESID 212 (T): -1.536 0.077 ----- -1.931 0.805 -0.564 RESID 213 (Q): 3.612 -0.194 ----- 2.030 -0.820 0.037 RESID 214 (P): ----- 0.055 ----- 0.623 0.062 ----- DATA CS_STAT_INFO N RMS: 2.739 ppm Count: 54 Average Difference: 0.361 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 62 Average Difference: 0.188 +/- 0.255 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.867 ppm Count: 59 Average Difference: 0.005 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 0.845 ppm Count: 55 Average Difference: 0.027 +/- 0.853 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 54 Average Difference: 0.244 +/- 0.592 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 123.982 1.279 RESID 156 (E): CA 54.943 54.943 55.763 -0.820 RESID 156 (E): CB 29.595 29.595 29.952 -0.357 RESID 156 (E): H 8.256 8.256 8.146 0.110 RESID 157 (P): HA 4.218 4.218 4.511 -0.293 RESID 157 (P): CA 63.554 63.554 62.705 0.849 RESID 157 (P): CB 32.001 32.001 32.509 -0.508 RESID 158 (S): N 115.564 115.564 115.130 0.434 RESID 158 (S): HA 4.147 4.147 4.322 -0.175 RESID 158 (S): CA 58.796 58.796 60.515 -1.719 RESID 158 (S): CB 63.301 63.301 63.138 0.163 RESID 158 (S): H 8.260 8.260 8.463 -0.203 RESID 159 (L): N 127.034 127.034 122.861 4.173 RESID 159 (L): HA 4.016 4.016 4.036 -0.020 RESID 159 (L): CA 57.781 57.781 57.491 0.290 RESID 159 (L): CB 41.496 41.496 41.571 -0.075 RESID 159 (L): H 8.196 8.196 8.407 -0.211 RESID 160 (L): N 119.250 119.250 114.009 5.241 RESID 160 (L): HA 3.692 3.692 4.316 -0.624 RESID 160 (L): CA 58.756 58.756 57.826 0.930 RESID 160 (L): CB 41.428 41.428 41.125 0.303 RESID 160 (L): H 7.838 7.838 7.280 0.558 RESID 161 (R): N 117.503 117.503 119.975 -2.472 RESID 161 (R): HA 3.763 3.763 4.162 -0.399 RESID 161 (R): CA 59.026 59.026 58.684 0.342 RESID 161 (R): CB 29.801 29.801 29.852 -0.051 RESID 161 (R): H 7.550 7.550 8.431 -0.881 RESID 162 (T): N 116.102 116.102 112.519 3.583 RESID 162 (T): HA 4.252 4.252 4.470 -0.218 RESID 162 (T): CA 63.719 63.719 64.754 -1.035 RESID 162 (T): CB 66.712 66.712 69.349 -2.637 RESID 162 (T): H 7.743 7.743 8.325 -0.582 RESID 163 (V): N 119.306 119.306 119.941 -0.635 RESID 163 (V): HA 3.374 3.374 3.906 -0.532 RESID 163 (V): CA 65.770 65.770 65.677 0.093 RESID 163 (V): CB 31.670 31.670 32.258 -0.588 RESID 163 (V): H 8.029 8.029 7.527 0.502 RESID 164 (Q): N 116.563 116.563 119.413 -2.850 RESID 164 (Q): HA 3.639 3.639 3.855 -0.216 RESID 164 (Q): CA 58.337 58.337 58.085 0.252 RESID 164 (Q): CB 28.678 28.678 27.794 0.884 RESID 164 (Q): H 8.055 8.055 7.842 0.213 RESID 165 (Q): N 114.540 114.540 116.544 -2.004 RESID 165 (Q): HA 3.940 3.940 4.329 -0.389 RESID 165 (Q): CA 55.530 55.530 55.219 0.311 RESID 165 (Q): CB 29.250 29.250 29.086 0.164 RESID 165 (Q): H 7.028 7.028 7.996 -0.968 RESID 166 (I): N 125.636 125.636 123.424 2.212 RESID 166 (I): HA 3.359 3.359 3.874 -0.515 RESID 166 (I): CA 60.282 60.282 59.400 0.882 RESID 166 (I): CB 37.612 37.612 38.341 -0.729 RESID 166 (I): H 7.141 7.141 8.248 -1.107 RESID 167 (P): HA 3.928 3.928 4.438 -0.510 RESID 167 (P): CA 64.385 64.385 63.217 1.168 RESID 167 (P): CB 31.718 31.718 32.033 -0.315 RESID 168 (G): N 108.788 108.788 110.988 -2.200 RESID 168 (G): CA 44.989 44.989 44.901 0.088 RESID 168 (G): H 8.026 8.026 8.254 -0.228 RESID 169 (V): N 121.103 121.103 123.990 -2.887 RESID 169 (V): HA 3.670 3.670 3.712 -0.042 RESID 169 (V): CA 64.709 64.709 64.769 -0.060 RESID 169 (V): CB 30.920 30.920 32.025 -1.105 RESID 169 (V): H 7.603 7.603 7.586 0.017 RESID 170 (G): N 106.137 106.137 106.688 -0.551 RESID 170 (G): CA 44.872 44.872 44.746 0.126 RESID 170 (G): H 7.481 7.481 7.946 -0.465 RESID 171 (K): N 116.989 116.989 123.231 -6.242 RESID 171 (K): HA 3.793 3.793 3.898 -0.105 RESID 171 (K): CA 59.141 59.141 58.515 0.626 RESID 171 (K): CB 33.067 33.067 31.792 1.275 RESID 171 (K): H 8.273 8.273 8.709 -0.436 RESID 172 (V): N 118.550 118.550 118.255 0.295 RESID 172 (V): HA 3.701 3.701 3.831 -0.130 RESID 172 (V): CA 64.800 64.800 65.152 -0.352 RESID 172 (V): CB 31.979 31.979 31.593 0.386 RESID 172 (V): H 8.165 8.165 7.553 0.612 RESID 173 (K): N 115.404 115.404 119.397 -3.993 RESID 173 (K): HA 4.108 4.108 4.103 0.005 RESID 173 (K): CA 57.063 57.063 58.251 -1.188 RESID 173 (K): CB 33.061 33.061 32.504 0.557 RESID 173 (K): H 7.432 7.432 8.113 -0.681 RESID 174 (A): N 120.967 120.967 123.143 -2.176 RESID 174 (A): HA 3.728 3.728 3.937 -0.209 RESID 174 (A): CA 57.049 57.049 57.236 -0.188 RESID 174 (A): CB 16.633 16.633 16.191 0.442 RESID 174 (A): H 7.164 7.164 8.538 -1.374 RESID 175 (P): HA 3.989 3.989 4.208 -0.219 RESID 175 (P): CA 65.795 65.795 65.478 0.317 RESID 175 (P): CB 30.763 30.763 31.422 -0.659 RESID 176 (L): N 116.715 116.715 119.703 -2.988 RESID 176 (L): HA 3.885 3.885 4.150 -0.265 RESID 176 (L): CA 57.190 57.190 57.767 -0.577 RESID 176 (L): CB 41.483 41.483 41.644 -0.161 RESID 176 (L): H 6.565 6.565 7.655 -1.090 RESID 177 (L): N 119.180 119.180 119.398 -0.218 RESID 177 (L): HA 3.916 3.916 4.089 -0.173 RESID 177 (L): CA 57.823 57.823 57.403 0.420 RESID 177 (L): CB 42.464 42.464 42.023 0.441 RESID 177 (L): H 7.520 7.520 8.564 -1.044 RESID 178 (L): N 118.057 118.057 120.274 -2.217 RESID 178 (L): HA 3.977 3.977 4.127 -0.150 RESID 178 (L): CA 56.707 56.707 57.836 -1.129 RESID 178 (L): CB 41.464 41.464 41.707 -0.243 RESID 178 (L): H 7.599 7.599 8.490 -0.891 RESID 179 (Q): N 116.676 116.676 117.916 -1.240 RESID 179 (Q): HA 3.789 3.789 4.019 -0.230 RESID 179 (Q): CA 58.106 58.106 58.404 -0.298 RESID 179 (Q): CB 28.524 28.524 28.682 -0.158 RESID 179 (Q): H 7.251 7.251 8.054 -0.803 RESID 180 (K): N 116.819 116.819 115.560 1.259 RESID 180 (K): HA 3.770 3.770 4.266 -0.496 RESID 180 (K): CA 56.408 56.408 56.824 -0.416 RESID 180 (K): CB 33.350 33.350 34.468 -1.117 RESID 180 (K): H 6.685 6.685 7.734 -1.049 RESID 181 (F): N 117.515 117.515 118.662 -1.147 RESID 181 (F): HA 4.730 4.730 4.882 -0.152 RESID 181 (F): CA 53.829 53.829 54.989 -1.160 RESID 181 (F): CB 39.551 39.551 39.744 -0.193 RESID 181 (F): H 8.018 8.018 7.858 0.160 RESID 182 (P): HA 4.562 4.562 4.180 0.382 RESID 182 (P): CA 64.890 64.890 64.781 0.109 RESID 182 (P): CB 31.440 31.440 32.160 -0.720 RESID 183 (S): N 112.252 112.252 109.335 2.917 RESID 183 (S): HA 4.559 4.559 4.614 -0.055 RESID 183 (S): CA 56.630 56.630 56.645 -0.015 RESID 183 (S): CB 66.761 66.761 65.065 1.696 RESID 183 (S): H 7.441 7.441 7.725 -0.284 RESID 184 (I): N 122.959 122.959 119.492 3.467 RESID 184 (I): HA 3.536 3.536 3.711 -0.175 RESID 184 (I): CA 63.476 63.476 63.682 -0.206 RESID 184 (I): CB 37.076 37.076 36.714 0.362 RESID 184 (I): H 9.023 9.023 8.688 0.335 RESID 185 (Q): N 122.211 122.211 119.782 2.429 RESID 185 (Q): HA 3.699 3.699 4.019 -0.320 RESID 185 (Q): CA 59.718 59.718 58.284 1.434 RESID 185 (Q): CB 27.302 27.302 28.440 -1.138 RESID 185 (Q): H 8.497 8.497 8.159 0.338 RESID 186 (Q): N 117.236 117.236 118.590 -1.354 RESID 186 (Q): HA 3.887 3.887 4.115 -0.228 RESID 186 (Q): CA 58.793 58.793 56.887 1.906 RESID 186 (Q): CB 29.662 29.662 29.279 0.383 RESID 186 (Q): H 7.534 7.534 7.968 -0.434 RESID 187 (L): N 121.185 121.185 122.614 -1.429 RESID 187 (L): HA 3.351 3.351 3.930 -0.579 RESID 187 (L): CA 57.638 57.638 58.631 -0.993 RESID 187 (L): CB 41.889 41.889 41.505 0.384 RESID 187 (L): H 7.865 7.865 8.916 -1.051 RESID 188 (S): N 111.786 111.786 114.268 -2.482 RESID 188 (S): HA 3.348 3.348 4.132 -0.784 RESID 188 (S): CA 60.666 60.666 61.075 -0.409 RESID 188 (S): CB 64.028 64.028 62.432 1.596 RESID 188 (S): H 7.942 7.942 7.915 0.027 RESID 189 (N): N 116.719 116.719 117.756 -1.037 RESID 189 (N): HA 4.564 4.564 5.083 -0.519 RESID 189 (N): CA 52.798 52.798 51.426 1.372 RESID 189 (N): CB 39.994 39.994 39.230 0.764 RESID 189 (N): H 6.890 6.890 8.005 -1.115 RESID 190 (A): N 124.825 124.825 123.338 1.487 RESID 190 (A): HA 4.006 4.006 4.064 -0.058 RESID 190 (A): CA 52.394 52.394 52.575 -0.181 RESID 190 (A): CB 18.955 18.955 18.384 0.571 RESID 190 (A): H 6.753 6.753 7.593 -0.840 RESID 191 (S): N 119.395 119.395 114.593 4.802 RESID 191 (S): HA 4.220 4.220 4.305 -0.085 RESID 191 (S): CA 57.078 57.078 58.657 -1.579 RESID 191 (S): CB 64.365 64.365 63.211 1.154 RESID 191 (S): H 8.693 8.693 8.468 0.225 RESID 192 (I): N 121.860 121.860 126.406 -4.546 RESID 192 (I): HA 3.419 3.419 3.689 -0.270 RESID 192 (I): CA 64.403 64.403 63.925 0.478 RESID 192 (I): CB 36.752 36.752 36.881 -0.129 RESID 192 (I): H 8.560 8.560 8.749 -0.189 RESID 193 (G): N 106.916 106.916 106.875 0.041 RESID 193 (G): CA 46.856 46.856 47.413 -0.557 RESID 193 (G): H 8.328 8.328 8.823 -0.495 RESID 194 (E): N 121.395 121.395 122.599 -1.204 RESID 194 (E): HA 3.987 3.987 4.296 -0.309 RESID 194 (E): CA 59.029 59.029 58.633 0.396 RESID 194 (E): CB 30.277 30.277 29.461 0.816 RESID 194 (E): H 7.551 7.551 7.699 -0.148 RESID 195 (L): N 119.753 119.753 119.860 -0.107 RESID 195 (L): HA 3.855 3.855 3.859 -0.004 RESID 195 (L): CA 57.809 57.809 58.073 -0.264 RESID 195 (L): CB 43.543 43.543 41.762 1.781 RESID 195 (L): H 7.927 7.927 8.083 -0.156 RESID 196 (E): N 121.200 121.200 120.671 0.529 RESID 196 (E): HA 3.591 3.591 4.316 -0.725 RESID 196 (E): CA 58.906 58.906 58.708 0.198 RESID 196 (E): CB 28.937 28.937 29.683 -0.746 RESID 196 (E): H 9.059 9.059 8.621 0.438 RESID 197 (Q): N 116.723 116.723 118.507 -1.784 RESID 197 (Q): HA 3.917 3.917 4.197 -0.280 RESID 197 (Q): CA 58.000 58.000 57.988 0.012 RESID 197 (Q): CB 28.858 28.858 28.454 0.404 RESID 197 (Q): H 7.060 7.060 8.083 -1.023 RESID 198 (V): N 115.154 115.154 117.472 -2.318 RESID 198 (V): HA 4.030 4.030 4.028 0.002 RESID 198 (V): CA 63.803 63.803 64.409 -0.606 RESID 198 (V): CB 33.803 33.803 33.640 0.163 RESID 198 (V): H 7.451 7.451 7.720 -0.269 RESID 199 (V): N 106.495 106.495 115.788 -9.293 RESID 199 (V): HA 4.539 4.539 4.324 0.215 RESID 199 (V): CA 60.613 60.613 61.999 -1.386 RESID 199 (V): CB 34.014 34.014 35.639 -1.625 RESID 199 (V): H 7.576 7.576 7.617 -0.041 RESID 200 (G): N 111.200 111.200 107.438 3.762 RESID 200 (G): CA 44.769 44.769 45.240 -0.471 RESID 200 (G): H 7.981 7.981 7.492 0.489 RESID 201 (Q): N 119.688 119.688 124.072 -4.384 RESID 201 (Q): HA 3.610 3.610 3.922 -0.312 RESID 201 (Q): CA 60.571 60.571 58.851 1.720 RESID 201 (Q): CB 27.228 27.228 28.440 -1.212 RESID 201 (Q): H 8.498 8.498 8.692 -0.194 RESID 202 (A): N 122.373 122.373 120.870 1.503 RESID 202 (A): HA 3.935 3.935 4.161 -0.226 RESID 202 (A): CA 55.606 55.606 54.969 0.637 RESID 202 (A): CB 17.746 17.746 17.620 0.126 RESID 202 (A): H 8.291 8.291 8.310 -0.019 RESID 203 (V): N 119.328 119.328 120.894 -1.566 RESID 203 (V): HA 3.618 3.618 3.549 0.069 RESID 203 (V): CA 65.113 65.113 65.204 -0.091 RESID 203 (V): CB 31.085 31.085 31.010 0.075 RESID 203 (V): H 8.358 8.358 7.806 0.552 RESID 204 (A): N 123.342 123.342 120.066 3.276 RESID 204 (A): HA 3.599 3.599 3.911 -0.312 RESID 204 (A): CA 55.888 55.888 55.231 0.657 RESID 204 (A): CB 19.929 19.929 18.215 1.714 RESID 204 (A): H 7.885 7.885 8.473 -0.588 RESID 205 (Q): N 114.955 114.955 115.368 -0.413 RESID 205 (Q): HA 3.762 3.762 4.118 -0.356 RESID 205 (Q): CA 59.079 59.079 58.636 0.443 RESID 205 (Q): CB 28.052 28.052 28.775 -0.723 RESID 205 (Q): H 7.683 7.683 7.680 0.003 RESID 206 (Q): N 120.118 120.118 120.013 0.105 RESID 206 (Q): HA 3.950 3.950 4.171 -0.221 RESID 206 (Q): CA 59.072 59.072 58.677 0.395 RESID 206 (Q): CB 28.886 28.886 29.166 -0.280 RESID 206 (Q): H 7.339 7.339 8.017 -0.678 RESID 207 (I): N 121.817 121.817 119.529 2.288 RESID 207 (I): HA 3.440 3.440 3.663 -0.223 RESID 207 (I): CA 65.448 65.448 65.673 -0.225 RESID 207 (I): CB 38.070 38.070 37.518 0.552 RESID 207 (I): H 8.464 8.464 8.552 -0.088 RESID 208 (H): N 117.120 117.120 120.326 -3.206 RESID 208 (H): HA 4.375 4.375 4.269 0.106 RESID 208 (H): CA 59.657 59.657 59.454 0.203 RESID 208 (H): CB 28.715 28.715 30.255 -1.540 RESID 208 (H): H 8.171 8.171 7.625 0.546 RESID 209 (A): N 121.488 121.488 119.114 2.374 RESID 209 (A): HA 3.832 3.832 3.965 -0.133 RESID 209 (A): CA 54.755 54.755 53.070 1.685 RESID 209 (A): CB 18.039 18.039 18.981 -0.942 RESID 209 (A): H 8.131 8.131 7.239 0.892 RESID 210 (F): N 119.874 119.874 121.546 -1.672 RESID 210 (F): HA 3.849 3.849 3.995 -0.146 RESID 210 (F): CA 61.382 61.382 61.895 -0.513 RESID 210 (F): CB 39.206 39.206 39.354 -0.148 RESID 210 (F): H 7.771 7.771 8.186 -0.415 RESID 211 (F): N 113.116 113.116 115.021 -1.905 RESID 211 (F): HA 4.218 4.218 4.352 -0.134 RESID 211 (F): CA 60.337 60.337 58.873 1.464 RESID 211 (F): CB 39.664 39.664 37.854 1.810 RESID 211 (F): H 7.296 7.296 7.511 -0.215 RESID 212 (T): N 111.426 111.426 113.857 -2.431 RESID 212 (T): HA 4.182 4.182 3.969 0.213 RESID 212 (T): CA 62.434 62.434 64.329 -1.895 RESID 212 (T): CB 69.944 69.944 68.566 1.378 RESID 212 (T): H 7.328 7.328 7.047 0.281 RESID 213 (Q): N 123.682 123.682 120.279 3.403 RESID 213 (Q): HA 4.410 4.410 4.660 -0.250 RESID 213 (Q): CA 54.441 54.441 52.543 1.898 RESID 213 (Q): CB 29.136 29.136 29.963 -0.827 RESID 213 (Q): H 7.557 7.557 7.352 0.205 RESID 214 (P): HA 4.176 4.176 4.339 -0.163 RESID 214 (P): CA 63.466 63.466 63.038 0.428 RESID 214 (P): CB 31.987 31.987 31.973 0.014 N HA C CA CB H RESID 157 (P): ----- -0.293 ----- 0.849 -0.508 ----- RESID 158 (S): 0.434 -0.175 ----- -1.719 0.163 -0.203 RESID 159 (L): 4.173 -0.020 ----- 0.290 -0.075 -0.211 RESID 160 (L): 5.241 -0.624 ----- 0.930 0.303 0.558 RESID 161 (R): -2.472 -0.399 ----- 0.342 -0.051 -0.881 RESID 162 (T): 3.583 -0.218 ----- -1.035 -2.637 -0.582 RESID 163 (V): -0.635 -0.532 ----- 0.093 -0.588 0.502 RESID 164 (Q): -2.850 -0.216 ----- 0.252 0.884 0.213 RESID 165 (Q): -2.004 -0.389 ----- 0.311 0.164 -0.968 RESID 166 (I): 2.212 -0.515 ----- 0.882 -0.729 -1.107 RESID 167 (P): ----- -0.510 ----- 1.168 -0.315 ----- RESID 168 (G): -2.200 ----- ----- 0.088 ----- -0.228 RESID 169 (V): -2.887 -0.042 ----- -0.060 -1.105 0.017 RESID 170 (G): -0.551 ----- ----- 0.126 ----- -0.465 RESID 171 (K): -6.242 -0.105 ----- 0.626 1.275 -0.436 RESID 172 (V): 0.295 -0.130 ----- -0.352 0.386 0.612 RESID 173 (K): -3.993 0.005 ----- -1.188 0.557 -0.681 RESID 174 (A): -2.176 -0.209 ----- -0.188 0.442 -1.374 RESID 175 (P): ----- -0.219 ----- 0.317 -0.659 ----- RESID 176 (L): -2.988 -0.265 ----- -0.577 -0.161 -1.090 RESID 177 (L): -0.218 -0.173 ----- 0.420 0.441 -1.044 RESID 178 (L): -2.217 -0.150 ----- -1.129 -0.243 -0.891 RESID 179 (Q): -1.240 -0.230 ----- -0.298 -0.158 -0.803 RESID 180 (K): 1.259 -0.496 ----- -0.416 -1.117 -1.049 RESID 181 (F): -1.147 -0.152 ----- -1.160 -0.193 0.160 RESID 182 (P): ----- 0.382 ----- 0.109 -0.720 ----- RESID 183 (S): 2.917 -0.055 ----- -0.015 1.696 -0.284 RESID 184 (I): 3.467 -0.175 ----- -0.206 0.362 0.335 RESID 185 (Q): 2.429 -0.320 ----- 1.434 -1.138 0.338 RESID 186 (Q): -1.354 -0.228 ----- 1.906 0.383 -0.434 RESID 187 (L): -1.429 -0.579 ----- -0.993 0.384 -1.051 RESID 188 (S): -2.482 -0.784 ----- -0.409 1.596 0.027 RESID 189 (N): -1.037 -0.519 ----- 1.372 0.764 -1.115 RESID 190 (A): 1.487 -0.058 ----- -0.181 0.571 -0.840 RESID 191 (S): 4.802 -0.085 ----- -1.579 1.154 0.225 RESID 192 (I): -4.546 -0.270 ----- 0.478 -0.129 -0.189 RESID 193 (G): 0.041 ----- ----- -0.557 ----- -0.495 RESID 194 (E): -1.204 -0.309 ----- 0.396 0.816 -0.148 RESID 195 (L): -0.107 -0.004 ----- -0.264 1.781 -0.156 RESID 196 (E): 0.529 -0.725 ----- 0.198 -0.746 0.438 RESID 197 (Q): -1.784 -0.280 ----- 0.012 0.404 -1.023 RESID 198 (V): -2.318 0.002 ----- -0.606 0.163 -0.269 RESID 199 (V): -9.293 0.215 ----- -1.386 -1.625 -0.041 RESID 200 (G): 3.762 ----- ----- -0.471 ----- 0.489 RESID 201 (Q): -4.384 -0.312 ----- 1.720 -1.212 -0.194 RESID 202 (A): 1.503 -0.226 ----- 0.637 0.126 -0.019 RESID 203 (V): -1.566 0.069 ----- -0.091 0.075 0.552 RESID 204 (A): 3.276 -0.312 ----- 0.657 1.714 -0.588 RESID 205 (Q): -0.413 -0.356 ----- 0.443 -0.723 0.003 RESID 206 (Q): 0.105 -0.221 ----- 0.395 -0.280 -0.678 RESID 207 (I): 2.288 -0.223 ----- -0.225 0.552 -0.088 RESID 208 (H): -3.206 0.106 ----- 0.203 -1.540 0.546 RESID 209 (A): 2.374 -0.133 ----- 1.685 -0.942 0.892 RESID 210 (F): -1.672 -0.146 ----- -0.513 -0.148 -0.415 RESID 211 (F): -1.905 -0.134 ----- 1.464 1.810 -0.215 RESID 212 (T): -2.431 0.213 ----- -1.895 1.378 0.281 RESID 213 (Q): 3.403 -0.250 ----- 1.898 -0.827 0.205 RESID 214 (P): ----- -0.163 ----- 0.428 0.014 ----- DATA CS_STAT_INFO N RMS: 2.883 ppm Count: 54 Average Difference: 0.446 +/- 2.875 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 62 Average Difference: 0.185 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.881 ppm Count: 59 Average Difference: -0.064 +/- 0.886 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 55 Average Difference: -0.026 +/- 0.927 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 54 Average Difference: 0.255 +/- 0.559 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 125.773 -0.512 RESID 156 (E): CA 54.943 54.943 55.368 -0.425 RESID 156 (E): CB 29.595 29.595 29.699 -0.104 RESID 156 (E): H 8.256 8.256 8.135 0.121 RESID 157 (P): HA 4.218 4.218 4.562 -0.344 RESID 157 (P): CA 63.554 63.554 62.331 1.223 RESID 157 (P): CB 32.001 32.001 32.885 -0.884 RESID 158 (S): N 115.564 115.564 116.766 -1.202 RESID 158 (S): HA 4.147 4.147 4.227 -0.080 RESID 158 (S): CA 58.796 58.796 60.281 -1.485 RESID 158 (S): CB 63.301 63.301 62.537 0.764 RESID 158 (S): H 8.260 8.260 8.640 -0.380 RESID 159 (L): N 127.034 127.034 122.325 4.709 RESID 159 (L): HA 4.016 4.016 4.081 -0.065 RESID 159 (L): CA 57.781 57.781 57.495 0.286 RESID 159 (L): CB 41.496 41.496 41.563 -0.068 RESID 159 (L): H 8.196 8.196 8.257 -0.061 RESID 160 (L): N 119.250 119.250 115.190 4.060 RESID 160 (L): HA 3.692 3.692 4.310 -0.618 RESID 160 (L): CA 58.756 58.756 58.005 0.751 RESID 160 (L): CB 41.428 41.428 41.165 0.263 RESID 160 (L): H 7.838 7.838 7.272 0.566 RESID 161 (R): N 117.503 117.503 119.480 -1.977 RESID 161 (R): HA 3.763 3.763 4.234 -0.471 RESID 161 (R): CA 59.026 59.026 58.524 0.502 RESID 161 (R): CB 29.801 29.801 30.031 -0.230 RESID 161 (R): H 7.550 7.550 8.598 -1.048 RESID 162 (T): N 116.102 116.102 113.781 2.321 RESID 162 (T): HA 4.252 4.252 4.325 -0.073 RESID 162 (T): CA 63.719 63.719 65.223 -1.504 RESID 162 (T): CB 66.712 66.712 69.138 -2.426 RESID 162 (T): H 7.743 7.743 8.296 -0.553 RESID 163 (V): N 119.306 119.306 119.892 -0.586 RESID 163 (V): HA 3.374 3.374 3.859 -0.485 RESID 163 (V): CA 65.770 65.770 65.798 -0.028 RESID 163 (V): CB 31.670 31.670 32.245 -0.574 RESID 163 (V): H 8.029 8.029 7.593 0.436 RESID 164 (Q): N 116.563 116.563 118.528 -1.965 RESID 164 (Q): HA 3.639 3.639 3.922 -0.283 RESID 164 (Q): CA 58.337 58.337 58.329 0.008 RESID 164 (Q): CB 28.678 28.678 28.186 0.492 RESID 164 (Q): H 8.055 8.055 7.811 0.244 RESID 165 (Q): N 114.540 114.540 116.844 -2.304 RESID 165 (Q): HA 3.940 3.940 4.189 -0.249 RESID 165 (Q): CA 55.530 55.530 55.698 -0.168 RESID 165 (Q): CB 29.250 29.250 28.614 0.636 RESID 165 (Q): H 7.028 7.028 7.952 -0.924 RESID 166 (I): N 125.636 125.636 123.675 1.961 RESID 166 (I): HA 3.359 3.359 3.689 -0.330 RESID 166 (I): CA 60.282 60.282 59.505 0.777 RESID 166 (I): CB 37.612 37.612 38.316 -0.704 RESID 166 (I): H 7.141 7.141 8.089 -0.948 RESID 167 (P): HA 3.928 3.928 4.433 -0.505 RESID 167 (P): CA 64.385 64.385 63.202 1.183 RESID 167 (P): CB 31.718 31.718 32.041 -0.323 RESID 168 (G): N 108.788 108.788 111.202 -2.414 RESID 168 (G): CA 44.989 44.989 45.160 -0.171 RESID 168 (G): H 8.026 8.026 8.239 -0.213 RESID 169 (V): N 121.103 121.103 123.731 -2.628 RESID 169 (V): HA 3.670 3.670 3.623 0.047 RESID 169 (V): CA 64.709 64.709 65.589 -0.880 RESID 169 (V): CB 30.920 30.920 32.327 -1.407 RESID 169 (V): H 7.603 7.603 7.595 0.008 RESID 170 (G): N 106.137 106.137 104.505 1.632 RESID 170 (G): CA 44.872 44.872 44.911 -0.039 RESID 170 (G): H 7.481 7.481 7.550 -0.069 RESID 171 (K): N 116.989 116.989 123.224 -6.235 RESID 171 (K): HA 3.793 3.793 3.918 -0.125 RESID 171 (K): CA 59.141 59.141 58.428 0.713 RESID 171 (K): CB 33.067 33.067 31.931 1.135 RESID 171 (K): H 8.273 8.273 8.639 -0.366 RESID 172 (V): N 118.550 118.550 118.404 0.146 RESID 172 (V): HA 3.701 3.701 3.882 -0.181 RESID 172 (V): CA 64.800 64.800 65.433 -0.633 RESID 172 (V): CB 31.979 31.979 31.569 0.410 RESID 172 (V): H 8.165 8.165 7.603 0.562 RESID 173 (K): N 115.404 115.404 119.612 -4.208 RESID 173 (K): HA 4.108 4.108 4.069 0.039 RESID 173 (K): CA 57.063 57.063 58.424 -1.361 RESID 173 (K): CB 33.061 33.061 32.415 0.646 RESID 173 (K): H 7.432 7.432 7.910 -0.478 RESID 174 (A): N 120.967 120.967 122.835 -1.868 RESID 174 (A): HA 3.728 3.728 4.004 -0.276 RESID 174 (A): CA 57.049 57.049 56.825 0.224 RESID 174 (A): CB 16.633 16.633 16.309 0.324 RESID 174 (A): H 7.164 7.164 8.632 -1.468 RESID 175 (P): HA 3.989 3.989 4.150 -0.161 RESID 175 (P): CA 65.795 65.795 65.641 0.154 RESID 175 (P): CB 30.763 30.763 31.384 -0.621 RESID 176 (L): N 116.715 116.715 119.374 -2.659 RESID 176 (L): HA 3.885 3.885 4.081 -0.196 RESID 176 (L): CA 57.190 57.190 57.757 -0.567 RESID 176 (L): CB 41.483 41.483 41.535 -0.052 RESID 176 (L): H 6.565 6.565 7.336 -0.771 RESID 177 (L): N 119.180 119.180 119.129 0.051 RESID 177 (L): HA 3.916 3.916 4.183 -0.267 RESID 177 (L): CA 57.823 57.823 57.147 0.676 RESID 177 (L): CB 42.464 42.464 41.898 0.566 RESID 177 (L): H 7.520 7.520 8.461 -0.941 RESID 178 (L): N 118.057 118.057 120.784 -2.727 RESID 178 (L): HA 3.977 3.977 4.179 -0.202 RESID 178 (L): CA 56.707 56.707 57.395 -0.688 RESID 178 (L): CB 41.464 41.464 41.988 -0.524 RESID 178 (L): H 7.599 7.599 8.257 -0.658 RESID 179 (Q): N 116.676 116.676 117.070 -0.394 RESID 179 (Q): HA 3.789 3.789 4.059 -0.270 RESID 179 (Q): CA 58.106 58.106 58.186 -0.080 RESID 179 (Q): CB 28.524 28.524 29.072 -0.548 RESID 179 (Q): H 7.251 7.251 8.024 -0.773 RESID 180 (K): N 116.819 116.819 116.782 0.037 RESID 180 (K): HA 3.770 3.770 4.228 -0.458 RESID 180 (K): CA 56.408 56.408 57.506 -1.098 RESID 180 (K): CB 33.350 33.350 34.282 -0.932 RESID 180 (K): H 6.685 6.685 7.723 -1.038 RESID 181 (F): N 117.515 117.515 117.809 -0.294 RESID 181 (F): HA 4.730 4.730 4.888 -0.158 RESID 181 (F): CA 53.829 53.829 55.164 -1.335 RESID 181 (F): CB 39.551 39.551 39.770 -0.219 RESID 181 (F): H 8.018 8.018 7.712 0.306 RESID 182 (P): HA 4.562 4.562 4.159 0.403 RESID 182 (P): CA 64.890 64.890 64.908 -0.018 RESID 182 (P): CB 31.440 31.440 32.131 -0.691 RESID 183 (S): N 112.252 112.252 108.644 3.608 RESID 183 (S): HA 4.559 4.559 4.589 -0.030 RESID 183 (S): CA 56.630 56.630 56.583 0.047 RESID 183 (S): CB 66.761 66.761 65.069 1.692 RESID 183 (S): H 7.441 7.441 7.611 -0.170 RESID 184 (I): N 122.959 122.959 120.634 2.325 RESID 184 (I): HA 3.536 3.536 3.668 -0.132 RESID 184 (I): CA 63.476 63.476 63.991 -0.515 RESID 184 (I): CB 37.076 37.076 36.820 0.256 RESID 184 (I): H 9.023 9.023 8.747 0.276 RESID 185 (Q): N 122.211 122.211 120.210 2.001 RESID 185 (Q): HA 3.699 3.699 3.977 -0.278 RESID 185 (Q): CA 59.718 59.718 58.466 1.252 RESID 185 (Q): CB 27.302 27.302 28.382 -1.080 RESID 185 (Q): H 8.497 8.497 8.304 0.193 RESID 186 (Q): N 117.236 117.236 118.402 -1.166 RESID 186 (Q): HA 3.887 3.887 4.173 -0.286 RESID 186 (Q): CA 58.793 58.793 57.117 1.676 RESID 186 (Q): CB 29.662 29.662 29.555 0.107 RESID 186 (Q): H 7.534 7.534 8.091 -0.557 RESID 187 (L): N 121.185 121.185 122.727 -1.542 RESID 187 (L): HA 3.351 3.351 3.892 -0.541 RESID 187 (L): CA 57.638 57.638 58.769 -1.131 RESID 187 (L): CB 41.889 41.889 41.407 0.482 RESID 187 (L): H 7.865 7.865 8.953 -1.088 RESID 188 (S): N 111.786 111.786 113.355 -1.569 RESID 188 (S): HA 3.348 3.348 4.121 -0.773 RESID 188 (S): CA 60.666 60.666 61.082 -0.416 RESID 188 (S): CB 64.028 64.028 62.445 1.583 RESID 188 (S): H 7.942 7.942 7.776 0.166 RESID 189 (N): N 116.719 116.719 117.259 -0.540 RESID 189 (N): HA 4.564 4.564 4.907 -0.343 RESID 189 (N): CA 52.798 52.798 52.221 0.577 RESID 189 (N): CB 39.994 39.994 39.356 0.638 RESID 189 (N): H 6.890 6.890 7.919 -1.029 RESID 190 (A): N 124.825 124.825 123.699 1.126 RESID 190 (A): HA 4.006 4.006 3.967 0.039 RESID 190 (A): CA 52.394 52.394 51.858 0.536 RESID 190 (A): CB 18.955 18.955 18.799 0.157 RESID 190 (A): H 6.753 6.753 7.451 -0.698 RESID 191 (S): N 119.395 119.395 116.996 2.399 RESID 191 (S): HA 4.220 4.220 4.172 0.048 RESID 191 (S): CA 57.078 57.078 58.639 -1.561 RESID 191 (S): CB 64.365 64.365 63.380 0.985 RESID 191 (S): H 8.693 8.693 8.519 0.174 RESID 192 (I): N 121.860 121.860 126.736 -4.876 RESID 192 (I): HA 3.419 3.419 3.682 -0.263 RESID 192 (I): CA 64.403 64.403 64.728 -0.325 RESID 192 (I): CB 36.752 36.752 37.123 -0.371 RESID 192 (I): H 8.560 8.560 8.750 -0.190 RESID 193 (G): N 106.916 106.916 106.320 0.596 RESID 193 (G): CA 46.856 46.856 47.187 -0.331 RESID 193 (G): H 8.328 8.328 8.764 -0.436 RESID 194 (E): N 121.395 121.395 122.172 -0.777 RESID 194 (E): HA 3.987 3.987 4.170 -0.183 RESID 194 (E): CA 59.029 59.029 58.643 0.386 RESID 194 (E): CB 30.277 30.277 29.708 0.569 RESID 194 (E): H 7.551 7.551 7.770 -0.219 RESID 195 (L): N 119.753 119.753 119.993 -0.240 RESID 195 (L): HA 3.855 3.855 3.887 -0.032 RESID 195 (L): CA 57.809 57.809 57.946 -0.137 RESID 195 (L): CB 43.543 43.543 41.829 1.714 RESID 195 (L): H 7.927 7.927 8.199 -0.272 RESID 196 (E): N 121.200 121.200 120.386 0.814 RESID 196 (E): HA 3.591 3.591 4.346 -0.755 RESID 196 (E): CA 58.906 58.906 58.748 0.158 RESID 196 (E): CB 28.937 28.937 29.658 -0.721 RESID 196 (E): H 9.059 9.059 8.489 0.570 RESID 197 (Q): N 116.723 116.723 118.876 -2.153 RESID 197 (Q): HA 3.917 3.917 4.175 -0.258 RESID 197 (Q): CA 58.000 58.000 57.794 0.206 RESID 197 (Q): CB 28.858 28.858 28.197 0.661 RESID 197 (Q): H 7.060 7.060 8.032 -0.972 RESID 198 (V): N 115.154 115.154 117.544 -2.390 RESID 198 (V): HA 4.030 4.030 4.094 -0.064 RESID 198 (V): CA 63.803 63.803 64.345 -0.542 RESID 198 (V): CB 33.803 33.803 33.563 0.240 RESID 198 (V): H 7.451 7.451 7.751 -0.300 RESID 199 (V): N 106.495 106.495 116.031 -9.536 RESID 199 (V): HA 4.539 4.539 4.236 0.303 RESID 199 (V): CA 60.613 60.613 62.621 -2.008 RESID 199 (V): CB 34.014 34.014 35.026 -1.012 RESID 199 (V): H 7.576 7.576 7.523 0.053 RESID 200 (G): N 111.200 111.200 107.263 3.937 RESID 200 (G): CA 44.769 44.769 45.877 -1.107 RESID 200 (G): H 7.981 7.981 7.407 0.574 RESID 201 (Q): N 119.688 119.688 123.199 -3.511 RESID 201 (Q): HA 3.610 3.610 3.968 -0.358 RESID 201 (Q): CA 60.571 60.571 59.129 1.442 RESID 201 (Q): CB 27.228 27.228 28.670 -1.442 RESID 201 (Q): H 8.498 8.498 8.771 -0.273 RESID 202 (A): N 122.373 122.373 121.086 1.287 RESID 202 (A): HA 3.935 3.935 4.173 -0.238 RESID 202 (A): CA 55.606 55.606 54.539 1.067 RESID 202 (A): CB 17.746 17.746 17.680 0.066 RESID 202 (A): H 8.291 8.291 8.452 -0.161 RESID 203 (V): N 119.328 119.328 119.630 -0.302 RESID 203 (V): HA 3.618 3.618 3.610 0.008 RESID 203 (V): CA 65.113 65.113 66.120 -1.007 RESID 203 (V): CB 31.085 31.085 30.984 0.101 RESID 203 (V): H 8.358 8.358 7.477 0.881 RESID 204 (A): N 123.342 123.342 120.920 2.422 RESID 204 (A): HA 3.599 3.599 3.886 -0.287 RESID 204 (A): CA 55.888 55.888 55.407 0.481 RESID 204 (A): CB 19.929 19.929 18.153 1.776 RESID 204 (A): H 7.885 7.885 8.540 -0.655 RESID 205 (Q): N 114.955 114.955 115.059 -0.104 RESID 205 (Q): HA 3.762 3.762 4.172 -0.410 RESID 205 (Q): CA 59.079 59.079 58.589 0.490 RESID 205 (Q): CB 28.052 28.052 28.855 -0.803 RESID 205 (Q): H 7.683 7.683 7.840 -0.157 RESID 206 (Q): N 120.118 120.118 120.619 -0.501 RESID 206 (Q): HA 3.950 3.950 4.217 -0.267 RESID 206 (Q): CA 59.072 59.072 58.164 0.908 RESID 206 (Q): CB 28.886 28.886 27.980 0.906 RESID 206 (Q): H 7.339 7.339 8.002 -0.663 RESID 207 (I): N 121.817 121.817 121.425 0.392 RESID 207 (I): HA 3.440 3.440 3.733 -0.293 RESID 207 (I): CA 65.448 65.448 66.149 -0.701 RESID 207 (I): CB 38.070 38.070 37.905 0.165 RESID 207 (I): H 8.464 8.464 8.755 -0.291 RESID 208 (H): N 117.120 117.120 119.619 -2.499 RESID 208 (H): HA 4.375 4.375 4.269 0.106 RESID 208 (H): CA 59.657 59.657 58.537 1.120 RESID 208 (H): CB 28.715 28.715 29.822 -1.107 RESID 208 (H): H 8.171 8.171 7.815 0.356 RESID 209 (A): N 121.488 121.488 118.984 2.504 RESID 209 (A): HA 3.832 3.832 3.813 0.019 RESID 209 (A): CA 54.755 54.755 52.541 2.215 RESID 209 (A): CB 18.039 18.039 18.911 -0.872 RESID 209 (A): H 8.131 8.131 7.465 0.666 RESID 210 (F): N 119.874 119.874 121.696 -1.822 RESID 210 (F): HA 3.849 3.849 4.066 -0.217 RESID 210 (F): CA 61.382 61.382 61.691 -0.308 RESID 210 (F): CB 39.206 39.206 39.577 -0.371 RESID 210 (F): H 7.771 7.771 7.837 -0.066 RESID 211 (F): N 113.116 113.116 115.326 -2.210 RESID 211 (F): HA 4.218 4.218 4.383 -0.165 RESID 211 (F): CA 60.337 60.337 58.114 2.223 RESID 211 (F): CB 39.664 39.664 37.987 1.677 RESID 211 (F): H 7.296 7.296 7.821 -0.525 RESID 212 (T): N 111.426 111.426 114.255 -2.829 RESID 212 (T): HA 4.182 4.182 3.894 0.288 RESID 212 (T): CA 62.434 62.434 64.845 -2.411 RESID 212 (T): CB 69.944 69.944 68.568 1.376 RESID 212 (T): H 7.328 7.328 7.333 -0.005 RESID 213 (Q): N 123.682 123.682 119.854 3.828 RESID 213 (Q): HA 4.410 4.410 4.631 -0.221 RESID 213 (Q): CA 54.441 54.441 52.965 1.476 RESID 213 (Q): CB 29.136 29.136 29.965 -0.829 RESID 213 (Q): H 7.557 7.557 7.376 0.181 RESID 214 (P): HA 4.176 4.176 4.379 -0.203 RESID 214 (P): CA 63.466 63.466 62.688 0.778 RESID 214 (P): CB 31.987 31.987 32.227 -0.240 N HA C CA CB H RESID 157 (P): ----- -0.344 ----- 1.223 -0.884 ----- RESID 158 (S): -1.202 -0.080 ----- -1.485 0.764 -0.380 RESID 159 (L): 4.709 -0.065 ----- 0.286 -0.068 -0.061 RESID 160 (L): 4.060 -0.618 ----- 0.751 0.263 0.566 RESID 161 (R): -1.977 -0.471 ----- 0.502 -0.230 -1.048 RESID 162 (T): 2.321 -0.073 ----- -1.504 -2.426 -0.553 RESID 163 (V): -0.586 -0.485 ----- -0.028 -0.574 0.436 RESID 164 (Q): -1.965 -0.283 ----- 0.008 0.492 0.244 RESID 165 (Q): -2.304 -0.249 ----- -0.168 0.636 -0.924 RESID 166 (I): 1.961 -0.330 ----- 0.777 -0.704 -0.948 RESID 167 (P): ----- -0.505 ----- 1.183 -0.323 ----- RESID 168 (G): -2.414 ----- ----- -0.171 ----- -0.213 RESID 169 (V): -2.628 0.047 ----- -0.880 -1.407 0.008 RESID 170 (G): 1.632 ----- ----- -0.039 ----- -0.069 RESID 171 (K): -6.235 -0.125 ----- 0.713 1.135 -0.366 RESID 172 (V): 0.146 -0.181 ----- -0.633 0.410 0.562 RESID 173 (K): -4.208 0.039 ----- -1.361 0.646 -0.478 RESID 174 (A): -1.868 -0.276 ----- 0.224 0.324 -1.468 RESID 175 (P): ----- -0.161 ----- 0.154 -0.621 ----- RESID 176 (L): -2.659 -0.196 ----- -0.567 -0.052 -0.771 RESID 177 (L): 0.051 -0.267 ----- 0.676 0.566 -0.941 RESID 178 (L): -2.727 -0.202 ----- -0.688 -0.524 -0.658 RESID 179 (Q): -0.394 -0.270 ----- -0.080 -0.548 -0.773 RESID 180 (K): 0.037 -0.458 ----- -1.098 -0.932 -1.038 RESID 181 (F): -0.294 -0.158 ----- -1.335 -0.219 0.306 RESID 182 (P): ----- 0.403 ----- -0.018 -0.691 ----- RESID 183 (S): 3.608 -0.030 ----- 0.047 1.692 -0.170 RESID 184 (I): 2.325 -0.132 ----- -0.515 0.256 0.276 RESID 185 (Q): 2.001 -0.278 ----- 1.252 -1.080 0.193 RESID 186 (Q): -1.166 -0.286 ----- 1.676 0.107 -0.557 RESID 187 (L): -1.542 -0.541 ----- -1.131 0.482 -1.088 RESID 188 (S): -1.569 -0.773 ----- -0.416 1.583 0.166 RESID 189 (N): -0.540 -0.343 ----- 0.577 0.638 -1.029 RESID 190 (A): 1.126 0.039 ----- 0.536 0.157 -0.698 RESID 191 (S): 2.399 0.048 ----- -1.561 0.985 0.174 RESID 192 (I): -4.876 -0.263 ----- -0.325 -0.371 -0.190 RESID 193 (G): 0.596 ----- ----- -0.331 ----- -0.436 RESID 194 (E): -0.777 -0.183 ----- 0.386 0.569 -0.219 RESID 195 (L): -0.240 -0.032 ----- -0.137 1.714 -0.272 RESID 196 (E): 0.814 -0.755 ----- 0.158 -0.721 0.570 RESID 197 (Q): -2.153 -0.258 ----- 0.206 0.661 -0.972 RESID 198 (V): -2.390 -0.064 ----- -0.542 0.240 -0.300 RESID 199 (V): -9.536 0.303 ----- -2.008 -1.012 0.053 RESID 200 (G): 3.937 ----- ----- -1.107 ----- 0.574 RESID 201 (Q): -3.511 -0.358 ----- 1.442 -1.442 -0.273 RESID 202 (A): 1.287 -0.238 ----- 1.067 0.066 -0.161 RESID 203 (V): -0.302 0.008 ----- -1.007 0.101 0.881 RESID 204 (A): 2.422 -0.287 ----- 0.481 1.776 -0.655 RESID 205 (Q): -0.104 -0.410 ----- 0.490 -0.803 -0.157 RESID 206 (Q): -0.501 -0.267 ----- 0.908 0.906 -0.663 RESID 207 (I): 0.392 -0.293 ----- -0.701 0.165 -0.291 RESID 208 (H): -2.499 0.106 ----- 1.120 -1.107 0.356 RESID 209 (A): 2.504 0.019 ----- 2.215 -0.872 0.666 RESID 210 (F): -1.822 -0.217 ----- -0.308 -0.371 -0.066 RESID 211 (F): -2.210 -0.165 ----- 2.223 1.677 -0.525 RESID 212 (T): -2.829 0.288 ----- -2.411 1.376 -0.005 RESID 213 (Q): 3.828 -0.221 ----- 1.476 -0.829 0.181 RESID 214 (P): ----- -0.203 ----- 0.778 -0.240 ----- DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 54 Average Difference: 0.526 +/- 2.679 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 62 Average Difference: 0.167 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.991 ppm Count: 59 Average Difference: -0.009 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.890 ppm Count: 55 Average Difference: -0.022 +/- 0.898 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 54 Average Difference: 0.242 +/- 0.537 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 122.940 2.321 RESID 156 (E): CA 54.943 54.943 54.737 0.206 RESID 156 (E): CB 29.595 29.595 29.545 0.050 RESID 156 (E): H 8.256 8.256 8.027 0.229 RESID 157 (P): HA 4.218 4.218 4.446 -0.228 RESID 157 (P): CA 63.554 63.554 62.570 0.984 RESID 157 (P): CB 32.001 32.001 32.649 -0.648 RESID 158 (S): N 115.564 115.564 114.354 1.210 RESID 158 (S): HA 4.147 4.147 4.358 -0.211 RESID 158 (S): CA 58.796 58.796 58.767 0.029 RESID 158 (S): CB 63.301 63.301 63.125 0.176 RESID 158 (S): H 8.260 8.260 8.485 -0.225 RESID 159 (L): N 127.034 127.034 122.511 4.523 RESID 159 (L): HA 4.016 4.016 4.050 -0.034 RESID 159 (L): CA 57.781 57.781 57.760 0.021 RESID 159 (L): CB 41.496 41.496 41.751 -0.255 RESID 159 (L): H 8.196 8.196 8.394 -0.198 RESID 160 (L): N 119.250 119.250 113.882 5.368 RESID 160 (L): HA 3.692 3.692 4.343 -0.651 RESID 160 (L): CA 58.756 58.756 57.709 1.048 RESID 160 (L): CB 41.428 41.428 41.378 0.050 RESID 160 (L): H 7.838 7.838 7.456 0.382 RESID 161 (R): N 117.503 117.503 119.991 -2.488 RESID 161 (R): HA 3.763 3.763 4.355 -0.592 RESID 161 (R): CA 59.026 59.026 58.542 0.484 RESID 161 (R): CB 29.801 29.801 30.001 -0.200 RESID 161 (R): H 7.550 7.550 8.584 -1.034 RESID 162 (T): N 116.102 116.102 114.629 1.473 RESID 162 (T): HA 4.252 4.252 4.280 -0.028 RESID 162 (T): CA 63.719 63.719 65.791 -2.072 RESID 162 (T): CB 66.712 66.712 69.157 -2.445 RESID 162 (T): H 7.743 7.743 8.228 -0.485 RESID 163 (V): N 119.306 119.306 121.818 -2.512 RESID 163 (V): HA 3.374 3.374 3.466 -0.092 RESID 163 (V): CA 65.770 65.770 65.733 0.037 RESID 163 (V): CB 31.670 31.670 31.569 0.101 RESID 163 (V): H 8.029 8.029 7.862 0.167 RESID 164 (Q): N 116.563 116.563 117.474 -0.911 RESID 164 (Q): HA 3.639 3.639 3.857 -0.218 RESID 164 (Q): CA 58.337 58.337 58.615 -0.278 RESID 164 (Q): CB 28.678 28.678 27.833 0.845 RESID 164 (Q): H 8.055 8.055 7.934 0.121 RESID 165 (Q): N 114.540 114.540 117.475 -2.935 RESID 165 (Q): HA 3.940 3.940 4.191 -0.251 RESID 165 (Q): CA 55.530 55.530 55.520 0.010 RESID 165 (Q): CB 29.250 29.250 28.735 0.515 RESID 165 (Q): H 7.028 7.028 7.274 -0.246 RESID 166 (I): N 125.636 125.636 123.720 1.916 RESID 166 (I): HA 3.359 3.359 3.624 -0.265 RESID 166 (I): CA 60.282 60.282 59.176 1.106 RESID 166 (I): CB 37.612 37.612 37.888 -0.276 RESID 166 (I): H 7.141 7.141 8.100 -0.959 RESID 167 (P): HA 3.928 3.928 4.404 -0.476 RESID 167 (P): CA 64.385 64.385 63.325 1.060 RESID 167 (P): CB 31.718 31.718 32.061 -0.343 RESID 168 (G): N 108.788 108.788 110.989 -2.201 RESID 168 (G): CA 44.989 44.989 45.118 -0.129 RESID 168 (G): H 8.026 8.026 8.251 -0.225 RESID 169 (V): N 121.103 121.103 123.356 -2.253 RESID 169 (V): HA 3.670 3.670 3.717 -0.047 RESID 169 (V): CA 64.709 64.709 63.906 0.803 RESID 169 (V): CB 30.920 30.920 31.861 -0.941 RESID 169 (V): H 7.603 7.603 7.594 0.009 RESID 170 (G): N 106.137 106.137 106.539 -0.402 RESID 170 (G): CA 44.872 44.872 44.898 -0.026 RESID 170 (G): H 7.481 7.481 7.852 -0.371 RESID 171 (K): N 116.989 116.989 122.584 -5.595 RESID 171 (K): HA 3.793 3.793 3.871 -0.078 RESID 171 (K): CA 59.141 59.141 58.342 0.799 RESID 171 (K): CB 33.067 33.067 32.094 0.973 RESID 171 (K): H 8.273 8.273 8.576 -0.303 RESID 172 (V): N 118.550 118.550 118.216 0.334 RESID 172 (V): HA 3.701 3.701 3.875 -0.174 RESID 172 (V): CA 64.800 64.800 64.350 0.451 RESID 172 (V): CB 31.979 31.979 31.414 0.565 RESID 172 (V): H 8.165 8.165 7.544 0.621 RESID 173 (K): N 115.404 115.404 118.986 -3.582 RESID 173 (K): HA 4.108 4.108 4.228 -0.120 RESID 173 (K): CA 57.063 57.063 57.483 -0.420 RESID 173 (K): CB 33.061 33.061 32.703 0.358 RESID 173 (K): H 7.432 7.432 8.550 -1.118 RESID 174 (A): N 120.967 120.967 123.379 -2.412 RESID 174 (A): HA 3.728 3.728 4.044 -0.316 RESID 174 (A): CA 57.049 57.049 56.958 0.091 RESID 174 (A): CB 16.633 16.633 16.280 0.353 RESID 174 (A): H 7.164 7.164 8.177 -1.013 RESID 175 (P): HA 3.989 3.989 4.249 -0.260 RESID 175 (P): CA 65.795 65.795 65.369 0.426 RESID 175 (P): CB 30.763 30.763 31.288 -0.525 RESID 176 (L): N 116.715 116.715 119.119 -2.404 RESID 176 (L): HA 3.885 3.885 4.124 -0.239 RESID 176 (L): CA 57.190 57.190 57.495 -0.305 RESID 176 (L): CB 41.483 41.483 41.706 -0.223 RESID 176 (L): H 6.565 6.565 7.451 -0.886 RESID 177 (L): N 119.180 119.180 119.647 -0.467 RESID 177 (L): HA 3.916 3.916 4.158 -0.242 RESID 177 (L): CA 57.823 57.823 57.095 0.728 RESID 177 (L): CB 42.464 42.464 41.989 0.475 RESID 177 (L): H 7.520 7.520 8.574 -1.054 RESID 178 (L): N 118.057 118.057 119.759 -1.702 RESID 178 (L): HA 3.977 3.977 4.074 -0.097 RESID 178 (L): CA 56.707 56.707 57.299 -0.592 RESID 178 (L): CB 41.464 41.464 41.971 -0.507 RESID 178 (L): H 7.599 7.599 8.388 -0.789 RESID 179 (Q): N 116.676 116.676 116.429 0.247 RESID 179 (Q): HA 3.789 3.789 4.211 -0.422 RESID 179 (Q): CA 58.106 58.106 57.401 0.704 RESID 179 (Q): CB 28.524 28.524 29.105 -0.581 RESID 179 (Q): H 7.251 7.251 7.675 -0.424 RESID 180 (K): N 116.819 116.819 117.016 -0.197 RESID 180 (K): HA 3.770 3.770 4.254 -0.484 RESID 180 (K): CA 56.408 56.408 57.705 -1.296 RESID 180 (K): CB 33.350 33.350 33.779 -0.429 RESID 180 (K): H 6.685 6.685 7.993 -1.308 RESID 181 (F): N 117.515 117.515 117.812 -0.297 RESID 181 (F): HA 4.730 4.730 4.884 -0.154 RESID 181 (F): CA 53.829 53.829 55.309 -1.480 RESID 181 (F): CB 39.551 39.551 39.830 -0.279 RESID 181 (F): H 8.018 8.018 7.781 0.237 RESID 182 (P): HA 4.562 4.562 4.207 0.355 RESID 182 (P): CA 64.890 64.890 64.790 0.100 RESID 182 (P): CB 31.440 31.440 32.176 -0.736 RESID 183 (S): N 112.252 112.252 109.525 2.727 RESID 183 (S): HA 4.559 4.559 4.647 -0.088 RESID 183 (S): CA 56.630 56.630 57.285 -0.655 RESID 183 (S): CB 66.761 66.761 64.864 1.897 RESID 183 (S): H 7.441 7.441 7.880 -0.439 RESID 184 (I): N 122.959 122.959 121.339 1.620 RESID 184 (I): HA 3.536 3.536 3.749 -0.213 RESID 184 (I): CA 63.476 63.476 64.115 -0.639 RESID 184 (I): CB 37.076 37.076 36.967 0.109 RESID 184 (I): H 9.023 9.023 8.724 0.299 RESID 185 (Q): N 122.211 122.211 121.154 1.057 RESID 185 (Q): HA 3.699 3.699 4.190 -0.491 RESID 185 (Q): CA 59.718 59.718 58.830 0.888 RESID 185 (Q): CB 27.302 27.302 28.474 -1.172 RESID 185 (Q): H 8.497 8.497 8.263 0.234 RESID 186 (Q): N 117.236 117.236 117.886 -0.650 RESID 186 (Q): HA 3.887 3.887 4.264 -0.377 RESID 186 (Q): CA 58.793 58.793 57.498 1.295 RESID 186 (Q): CB 29.662 29.662 29.166 0.496 RESID 186 (Q): H 7.534 7.534 8.021 -0.487 RESID 187 (L): N 121.185 121.185 119.075 2.110 RESID 187 (L): HA 3.351 3.351 4.033 -0.682 RESID 187 (L): CA 57.638 57.638 58.295 -0.657 RESID 187 (L): CB 41.889 41.889 41.707 0.182 RESID 187 (L): H 7.865 7.865 8.689 -0.824 RESID 188 (S): N 111.786 111.786 115.431 -3.645 RESID 188 (S): HA 3.348 3.348 4.202 -0.854 RESID 188 (S): CA 60.666 60.666 60.988 -0.322 RESID 188 (S): CB 64.028 64.028 62.766 1.262 RESID 188 (S): H 7.942 7.942 7.950 -0.008 RESID 189 (N): N 116.719 116.719 117.688 -0.969 RESID 189 (N): HA 4.564 4.564 4.691 -0.127 RESID 189 (N): CA 52.798 52.798 52.543 0.255 RESID 189 (N): CB 39.994 39.994 38.246 1.748 RESID 189 (N): H 6.890 6.890 7.886 -0.996 RESID 190 (A): N 124.825 124.825 124.106 0.719 RESID 190 (A): HA 4.006 4.006 4.199 -0.193 RESID 190 (A): CA 52.394 52.394 52.034 0.360 RESID 190 (A): CB 18.955 18.955 18.657 0.298 RESID 190 (A): H 6.753 6.753 7.574 -0.821 RESID 191 (S): N 119.395 119.395 114.633 4.762 RESID 191 (S): HA 4.220 4.220 4.256 -0.036 RESID 191 (S): CA 57.078 57.078 58.616 -1.538 RESID 191 (S): CB 64.365 64.365 63.671 0.694 RESID 191 (S): H 8.693 8.693 8.378 0.315 RESID 192 (I): N 121.860 121.860 126.704 -4.844 RESID 192 (I): HA 3.419 3.419 3.715 -0.296 RESID 192 (I): CA 64.403 64.403 64.036 0.367 RESID 192 (I): CB 36.752 36.752 36.646 0.106 RESID 192 (I): H 8.560 8.560 8.651 -0.091 RESID 193 (G): N 106.916 106.916 106.996 -0.080 RESID 193 (G): CA 46.856 46.856 47.425 -0.570 RESID 193 (G): H 8.328 8.328 8.749 -0.421 RESID 194 (E): N 121.395 121.395 122.268 -0.873 RESID 194 (E): HA 3.987 3.987 4.125 -0.138 RESID 194 (E): CA 59.029 59.029 58.759 0.270 RESID 194 (E): CB 30.277 30.277 29.239 1.038 RESID 194 (E): H 7.551 7.551 7.497 0.054 RESID 195 (L): N 119.753 119.753 119.953 -0.200 RESID 195 (L): HA 3.855 3.855 3.864 -0.009 RESID 195 (L): CA 57.809 57.809 57.618 0.191 RESID 195 (L): CB 43.543 43.543 41.878 1.665 RESID 195 (L): H 7.927 7.927 8.002 -0.075 RESID 196 (E): N 121.200 121.200 120.626 0.574 RESID 196 (E): HA 3.591 3.591 4.254 -0.663 RESID 196 (E): CA 58.906 58.906 58.661 0.245 RESID 196 (E): CB 28.937 28.937 29.618 -0.681 RESID 196 (E): H 9.059 9.059 8.417 0.642 RESID 197 (Q): N 116.723 116.723 117.605 -0.882 RESID 197 (Q): HA 3.917 3.917 4.143 -0.226 RESID 197 (Q): CA 58.000 58.000 57.503 0.497 RESID 197 (Q): CB 28.858 28.858 28.760 0.098 RESID 197 (Q): H 7.060 7.060 8.223 -1.163 RESID 198 (V): N 115.154 115.154 116.279 -1.125 RESID 198 (V): HA 4.030 4.030 4.140 -0.110 RESID 198 (V): CA 63.803 63.803 63.992 -0.189 RESID 198 (V): CB 33.803 33.803 33.495 0.308 RESID 198 (V): H 7.451 7.451 7.620 -0.169 RESID 199 (V): N 106.495 106.495 116.842 -10.347 RESID 199 (V): HA 4.539 4.539 4.240 0.299 RESID 199 (V): CA 60.613 60.613 62.833 -2.220 RESID 199 (V): CB 34.014 34.014 35.181 -1.167 RESID 199 (V): H 7.576 7.576 7.851 -0.275 RESID 200 (G): N 111.200 111.200 107.923 3.277 RESID 200 (G): CA 44.769 44.769 45.962 -1.193 RESID 200 (G): H 7.981 7.981 7.417 0.564 RESID 201 (Q): N 119.688 119.688 123.883 -4.195 RESID 201 (Q): HA 3.610 3.610 4.114 -0.504 RESID 201 (Q): CA 60.571 60.571 59.348 1.223 RESID 201 (Q): CB 27.228 27.228 28.747 -1.519 RESID 201 (Q): H 8.498 8.498 8.746 -0.248 RESID 202 (A): N 122.373 122.373 121.104 1.269 RESID 202 (A): HA 3.935 3.935 4.107 -0.172 RESID 202 (A): CA 55.606 55.606 54.250 1.356 RESID 202 (A): CB 17.746 17.746 18.067 -0.320 RESID 202 (A): H 8.291 8.291 8.500 -0.209 RESID 203 (V): N 119.328 119.328 119.687 -0.359 RESID 203 (V): HA 3.618 3.618 3.571 0.047 RESID 203 (V): CA 65.113 65.113 66.140 -1.027 RESID 203 (V): CB 31.085 31.085 31.590 -0.506 RESID 203 (V): H 8.358 8.358 7.459 0.899 RESID 204 (A): N 123.342 123.342 120.369 2.973 RESID 204 (A): HA 3.599 3.599 3.896 -0.297 RESID 204 (A): CA 55.888 55.888 55.339 0.549 RESID 204 (A): CB 19.929 19.929 18.192 1.737 RESID 204 (A): H 7.885 7.885 8.594 -0.709 RESID 205 (Q): N 114.955 114.955 115.153 -0.198 RESID 205 (Q): HA 3.762 3.762 4.204 -0.442 RESID 205 (Q): CA 59.079 59.079 58.211 0.868 RESID 205 (Q): CB 28.052 28.052 28.815 -0.763 RESID 205 (Q): H 7.683 7.683 7.845 -0.162 RESID 206 (Q): N 120.118 120.118 120.683 -0.565 RESID 206 (Q): HA 3.950 3.950 4.311 -0.361 RESID 206 (Q): CA 59.072 59.072 58.265 0.807 RESID 206 (Q): CB 28.886 28.886 28.072 0.814 RESID 206 (Q): H 7.339 7.339 8.294 -0.955 RESID 207 (I): N 121.817 121.817 120.760 1.057 RESID 207 (I): HA 3.440 3.440 3.744 -0.304 RESID 207 (I): CA 65.448 65.448 65.655 -0.207 RESID 207 (I): CB 38.070 38.070 37.858 0.211 RESID 207 (I): H 8.464 8.464 8.632 -0.168 RESID 208 (H): N 117.120 117.120 119.859 -2.739 RESID 208 (H): HA 4.375 4.375 4.581 -0.206 RESID 208 (H): CA 59.657 59.657 59.433 0.224 RESID 208 (H): CB 28.715 28.715 30.297 -1.582 RESID 208 (H): H 8.171 8.171 7.737 0.434 RESID 209 (A): N 121.488 121.488 121.632 -0.144 RESID 209 (A): HA 3.832 3.832 4.203 -0.371 RESID 209 (A): CA 54.755 54.755 53.976 0.779 RESID 209 (A): CB 18.039 18.039 18.773 -0.734 RESID 209 (A): H 8.131 8.131 7.639 0.492 RESID 210 (F): N 119.874 119.874 121.186 -1.312 RESID 210 (F): HA 3.849 3.849 4.045 -0.196 RESID 210 (F): CA 61.382 61.382 61.397 -0.015 RESID 210 (F): CB 39.206 39.206 38.828 0.378 RESID 210 (F): H 7.771 7.771 8.414 -0.643 RESID 211 (F): N 113.116 113.116 116.597 -3.481 RESID 211 (F): HA 4.218 4.218 4.266 -0.048 RESID 211 (F): CA 60.337 60.337 61.079 -0.742 RESID 211 (F): CB 39.664 39.664 38.631 1.033 RESID 211 (F): H 7.296 7.296 8.462 -1.166 RESID 212 (T): N 111.426 111.426 113.338 -1.912 RESID 212 (T): HA 4.182 4.182 4.114 0.068 RESID 212 (T): CA 62.434 62.434 63.896 -1.462 RESID 212 (T): CB 69.944 69.944 69.216 0.728 RESID 212 (T): H 7.328 7.328 7.932 -0.604 RESID 213 (Q): N 123.682 123.682 120.320 3.362 RESID 213 (Q): HA 4.410 4.410 4.580 -0.170 RESID 213 (Q): CA 54.441 54.441 52.323 2.118 RESID 213 (Q): CB 29.136 29.136 29.614 -0.478 RESID 213 (Q): H 7.557 7.557 7.598 -0.041 RESID 214 (P): HA 4.176 4.176 4.264 -0.088 RESID 214 (P): CA 63.466 63.466 62.679 0.787 RESID 214 (P): CB 31.987 31.987 32.112 -0.125 N HA C CA CB H RESID 157 (P): ----- -0.228 ----- 0.984 -0.648 ----- RESID 158 (S): 1.210 -0.211 ----- 0.029 0.176 -0.225 RESID 159 (L): 4.523 -0.034 ----- 0.021 -0.255 -0.198 RESID 160 (L): 5.368 -0.651 ----- 1.048 0.050 0.382 RESID 161 (R): -2.488 -0.592 ----- 0.484 -0.200 -1.034 RESID 162 (T): 1.473 -0.028 ----- -2.072 -2.445 -0.485 RESID 163 (V): -2.512 -0.092 ----- 0.037 0.101 0.167 RESID 164 (Q): -0.911 -0.218 ----- -0.278 0.845 0.121 RESID 165 (Q): -2.935 -0.251 ----- 0.010 0.515 -0.246 RESID 166 (I): 1.916 -0.265 ----- 1.106 -0.276 -0.959 RESID 167 (P): ----- -0.476 ----- 1.060 -0.343 ----- RESID 168 (G): -2.201 ----- ----- -0.129 ----- -0.225 RESID 169 (V): -2.253 -0.047 ----- 0.803 -0.941 0.009 RESID 170 (G): -0.402 ----- ----- -0.026 ----- -0.371 RESID 171 (K): -5.595 -0.078 ----- 0.799 0.973 -0.303 RESID 172 (V): 0.334 -0.174 ----- 0.451 0.565 0.621 RESID 173 (K): -3.582 -0.120 ----- -0.420 0.358 -1.118 RESID 174 (A): -2.412 -0.316 ----- 0.091 0.353 -1.013 RESID 175 (P): ----- -0.260 ----- 0.426 -0.525 ----- RESID 176 (L): -2.404 -0.239 ----- -0.305 -0.223 -0.886 RESID 177 (L): -0.467 -0.242 ----- 0.728 0.475 -1.054 RESID 178 (L): -1.702 -0.097 ----- -0.592 -0.507 -0.789 RESID 179 (Q): 0.247 -0.422 ----- 0.704 -0.581 -0.424 RESID 180 (K): -0.197 -0.484 ----- -1.296 -0.429 -1.308 RESID 181 (F): -0.297 -0.154 ----- -1.480 -0.279 0.237 RESID 182 (P): ----- 0.355 ----- 0.100 -0.736 ----- RESID 183 (S): 2.727 -0.088 ----- -0.655 1.897 -0.439 RESID 184 (I): 1.620 -0.213 ----- -0.639 0.109 0.299 RESID 185 (Q): 1.057 -0.491 ----- 0.888 -1.172 0.234 RESID 186 (Q): -0.650 -0.377 ----- 1.295 0.496 -0.487 RESID 187 (L): 2.110 -0.682 ----- -0.657 0.182 -0.824 RESID 188 (S): -3.645 -0.854 ----- -0.322 1.262 -0.008 RESID 189 (N): -0.969 -0.127 ----- 0.255 1.748 -0.996 RESID 190 (A): 0.719 -0.193 ----- 0.360 0.298 -0.821 RESID 191 (S): 4.762 -0.036 ----- -1.538 0.694 0.315 RESID 192 (I): -4.844 -0.296 ----- 0.367 0.106 -0.091 RESID 193 (G): -0.080 ----- ----- -0.570 ----- -0.421 RESID 194 (E): -0.873 -0.138 ----- 0.270 1.038 0.054 RESID 195 (L): -0.200 -0.009 ----- 0.191 1.665 -0.075 RESID 196 (E): 0.574 -0.663 ----- 0.245 -0.681 0.642 RESID 197 (Q): -0.882 -0.226 ----- 0.497 0.098 -1.163 RESID 198 (V): -1.125 -0.110 ----- -0.189 0.308 -0.169 RESID 199 (V): -10.347 0.299 ----- -2.220 -1.167 -0.275 RESID 200 (G): 3.277 ----- ----- -1.193 ----- 0.564 RESID 201 (Q): -4.195 -0.504 ----- 1.223 -1.519 -0.248 RESID 202 (A): 1.269 -0.172 ----- 1.356 -0.320 -0.209 RESID 203 (V): -0.359 0.047 ----- -1.027 -0.506 0.899 RESID 204 (A): 2.973 -0.297 ----- 0.549 1.737 -0.709 RESID 205 (Q): -0.198 -0.442 ----- 0.868 -0.763 -0.162 RESID 206 (Q): -0.565 -0.361 ----- 0.807 0.814 -0.955 RESID 207 (I): 1.057 -0.304 ----- -0.207 0.211 -0.168 RESID 208 (H): -2.739 -0.206 ----- 0.224 -1.582 0.434 RESID 209 (A): -0.144 -0.371 ----- 0.779 -0.734 0.492 RESID 210 (F): -1.312 -0.196 ----- -0.015 0.378 -0.643 RESID 211 (F): -3.481 -0.048 ----- -0.742 1.033 -1.166 RESID 212 (T): -1.912 0.068 ----- -1.462 0.728 -0.604 RESID 213 (Q): 3.362 -0.170 ----- 2.118 -0.478 -0.041 RESID 214 (P): ----- -0.088 ----- 0.787 -0.125 ----- DATA CS_STAT_INFO N RMS: 2.779 ppm Count: 54 Average Difference: 0.481 +/- 2.763 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 62 Average Difference: 0.192 +/- 0.256 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 59 Average Difference: -0.070 +/- 0.873 ppm DATA CS_STAT_INFO CB RMS: 0.856 ppm Count: 55 Average Difference: -0.033 +/- 0.864 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 54 Average Difference: 0.289 +/- 0.547 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 156 (E): N 125.261 125.261 125.535 -0.274 RESID 156 (E): CA 54.943 54.943 55.673 -0.730 RESID 156 (E): CB 29.595 29.595 30.096 -0.501 RESID 156 (E): H 8.256 8.256 8.194 0.062 RESID 157 (P): HA 4.218 4.218 4.493 -0.275 RESID 157 (P): CA 63.554 63.554 63.045 0.509 RESID 157 (P): CB 32.001 32.001 30.664 1.337 RESID 158 (S): N 115.564 115.564 117.588 -2.024 RESID 158 (S): HA 4.147 4.147 4.364 -0.217 RESID 158 (S): CA 58.796 58.796 59.422 -0.626 RESID 158 (S): CB 63.301 63.301 63.443 -0.142 RESID 158 (S): H 8.260 8.260 8.499 -0.239 RESID 159 (L): N 127.034 127.034 122.664 4.370 RESID 159 (L): HA 4.016 4.016 3.975 0.041 RESID 159 (L): CA 57.781 57.781 58.022 -0.241 RESID 159 (L): CB 41.496 41.496 42.044 -0.548 RESID 159 (L): H 8.196 8.196 8.500 -0.304 RESID 160 (L): N 119.250 119.250 113.812 5.438 RESID 160 (L): HA 3.692 3.692 4.285 -0.593 RESID 160 (L): CA 58.756 58.756 58.013 0.743 RESID 160 (L): CB 41.428 41.428 41.078 0.350 RESID 160 (L): H 7.838 7.838 7.278 0.560 RESID 161 (R): N 117.503 117.503 119.692 -2.189 RESID 161 (R): HA 3.763 3.763 4.155 -0.392 RESID 161 (R): CA 59.026 59.026 58.968 0.058 RESID 161 (R): CB 29.801 29.801 30.122 -0.321 RESID 161 (R): H 7.550 7.550 7.873 -0.323 RESID 162 (T): N 116.102 116.102 113.471 2.631 RESID 162 (T): HA 4.252 4.252 4.209 0.043 RESID 162 (T): CA 63.719 63.719 65.553 -1.834 RESID 162 (T): CB 66.712 66.712 69.448 -2.736 RESID 162 (T): H 7.743 7.743 8.454 -0.711 RESID 163 (V): N 119.306 119.306 119.638 -0.332 RESID 163 (V): HA 3.374 3.374 3.862 -0.488 RESID 163 (V): CA 65.770 65.770 65.450 0.320 RESID 163 (V): CB 31.670 31.670 32.293 -0.623 RESID 163 (V): H 8.029 8.029 7.117 0.912 RESID 164 (Q): N 116.563 116.563 119.166 -2.603 RESID 164 (Q): HA 3.639 3.639 3.956 -0.317 RESID 164 (Q): CA 58.337 58.337 58.172 0.165 RESID 164 (Q): CB 28.678 28.678 28.174 0.504 RESID 164 (Q): H 8.055 8.055 7.929 0.126 RESID 165 (Q): N 114.540 114.540 116.384 -1.844 RESID 165 (Q): HA 3.940 3.940 4.283 -0.343 RESID 165 (Q): CA 55.530 55.530 55.423 0.106 RESID 165 (Q): CB 29.250 29.250 28.882 0.368 RESID 165 (Q): H 7.028 7.028 7.853 -0.825 RESID 166 (I): N 125.636 125.636 124.295 1.341 RESID 166 (I): HA 3.359 3.359 3.540 -0.181 RESID 166 (I): CA 60.282 60.282 60.349 -0.067 RESID 166 (I): CB 37.612 37.612 37.663 -0.051 RESID 166 (I): H 7.141 7.141 8.120 -0.979 RESID 167 (P): HA 3.928 3.928 4.205 -0.277 RESID 167 (P): CA 64.385 64.385 64.324 0.061 RESID 167 (P): CB 31.718 31.718 31.972 -0.254 RESID 168 (G): N 108.788 108.788 111.965 -3.177 RESID 168 (G): CA 44.989 44.989 45.129 -0.140 RESID 168 (G): H 8.026 8.026 8.217 -0.191 RESID 169 (V): N 121.103 121.103 124.369 -3.266 RESID 169 (V): HA 3.670 3.670 3.654 0.016 RESID 169 (V): CA 64.709 64.709 66.112 -1.403 RESID 169 (V): CB 30.920 30.920 31.991 -1.071 RESID 169 (V): H 7.603 7.603 7.776 -0.173 RESID 170 (G): N 106.137 106.137 105.409 0.728 RESID 170 (G): CA 44.872 44.872 44.809 0.063 RESID 170 (G): H 7.481 7.481 7.963 -0.482 RESID 171 (K): N 116.989 116.989 122.905 -5.916 RESID 171 (K): HA 3.793 3.793 3.878 -0.085 RESID 171 (K): CA 59.141 59.141 58.150 0.991 RESID 171 (K): CB 33.067 33.067 32.068 0.999 RESID 171 (K): H 8.273 8.273 8.555 -0.282 RESID 172 (V): N 118.550 118.550 117.953 0.597 RESID 172 (V): HA 3.701 3.701 3.836 -0.135 RESID 172 (V): CA 64.800 64.800 64.786 0.014 RESID 172 (V): CB 31.979 31.979 31.407 0.572 RESID 172 (V): H 8.165 8.165 7.567 0.598 RESID 173 (K): N 115.404 115.404 118.800 -3.396 RESID 173 (K): HA 4.108 4.108 4.213 -0.105 RESID 173 (K): CA 57.063 57.063 57.799 -0.736 RESID 173 (K): CB 33.061 33.061 32.828 0.233 RESID 173 (K): H 7.432 7.432 8.517 -1.085 RESID 174 (A): N 120.967 120.967 123.354 -2.387 RESID 174 (A): HA 3.728 3.728 4.036 -0.308 RESID 174 (A): CA 57.049 57.049 56.867 0.182 RESID 174 (A): CB 16.633 16.633 16.287 0.346 RESID 174 (A): H 7.164 7.164 8.121 -0.957 RESID 175 (P): HA 3.989 3.989 4.219 -0.230 RESID 175 (P): CA 65.795 65.795 65.352 0.443 RESID 175 (P): CB 30.763 30.763 31.455 -0.692 RESID 176 (L): N 116.715 116.715 119.627 -2.912 RESID 176 (L): HA 3.885 3.885 4.179 -0.294 RESID 176 (L): CA 57.190 57.190 57.731 -0.541 RESID 176 (L): CB 41.483 41.483 41.757 -0.273 RESID 176 (L): H 6.565 6.565 7.866 -1.301 RESID 177 (L): N 119.180 119.180 118.444 0.736 RESID 177 (L): HA 3.916 3.916 4.188 -0.272 RESID 177 (L): CA 57.823 57.823 56.905 0.918 RESID 177 (L): CB 42.464 42.464 42.077 0.388 RESID 177 (L): H 7.520 7.520 8.478 -0.958 RESID 178 (L): N 118.057 118.057 121.919 -3.862 RESID 178 (L): HA 3.977 3.977 4.079 -0.102 RESID 178 (L): CA 56.707 56.707 58.151 -1.444 RESID 178 (L): CB 41.464 41.464 41.785 -0.321 RESID 178 (L): H 7.599 7.599 8.471 -0.872 RESID 179 (Q): N 116.676 116.676 117.130 -0.454 RESID 179 (Q): HA 3.789 3.789 4.044 -0.255 RESID 179 (Q): CA 58.106 58.106 58.357 -0.251 RESID 179 (Q): CB 28.524 28.524 28.071 0.453 RESID 179 (Q): H 7.251 7.251 8.348 -1.097 RESID 180 (K): N 116.819 116.819 117.699 -0.880 RESID 180 (K): HA 3.770 3.770 4.087 -0.317 RESID 180 (K): CA 56.408 56.408 57.066 -0.658 RESID 180 (K): CB 33.350 33.350 33.962 -0.612 RESID 180 (K): H 6.685 6.685 7.742 -1.057 RESID 181 (F): N 117.515 117.515 116.088 1.427 RESID 181 (F): HA 4.730 4.730 4.870 -0.140 RESID 181 (F): CA 53.829 53.829 55.487 -1.658 RESID 181 (F): CB 39.551 39.551 40.015 -0.464 RESID 181 (F): H 8.018 8.018 7.943 0.075 RESID 182 (P): HA 4.562 4.562 4.157 0.405 RESID 182 (P): CA 64.890 64.890 65.282 -0.392 RESID 182 (P): CB 31.440 31.440 32.162 -0.722 RESID 183 (S): N 112.252 112.252 108.011 4.241 RESID 183 (S): HA 4.559 4.559 4.631 -0.072 RESID 183 (S): CA 56.630 56.630 56.798 -0.168 RESID 183 (S): CB 66.761 66.761 64.666 2.095 RESID 183 (S): H 7.441 7.441 7.626 -0.185 RESID 184 (I): N 122.959 122.959 120.997 1.962 RESID 184 (I): HA 3.536 3.536 3.791 -0.255 RESID 184 (I): CA 63.476 63.476 64.223 -0.747 RESID 184 (I): CB 37.076 37.076 36.911 0.165 RESID 184 (I): H 9.023 9.023 8.716 0.307 RESID 185 (Q): N 122.211 122.211 119.950 2.261 RESID 185 (Q): HA 3.699 3.699 4.000 -0.301 RESID 185 (Q): CA 59.718 59.718 58.681 1.037 RESID 185 (Q): CB 27.302 27.302 28.506 -1.204 RESID 185 (Q): H 8.497 8.497 8.318 0.179 RESID 186 (Q): N 117.236 117.236 118.411 -1.175 RESID 186 (Q): HA 3.887 3.887 4.180 -0.293 RESID 186 (Q): CA 58.793 58.793 57.191 1.602 RESID 186 (Q): CB 29.662 29.662 29.451 0.211 RESID 186 (Q): H 7.534 7.534 8.034 -0.500 RESID 187 (L): N 121.185 121.185 122.778 -1.593 RESID 187 (L): HA 3.351 3.351 3.916 -0.565 RESID 187 (L): CA 57.638 57.638 58.783 -1.145 RESID 187 (L): CB 41.889 41.889 41.425 0.464 RESID 187 (L): H 7.865 7.865 8.984 -1.119 RESID 188 (S): N 111.786 111.786 112.746 -0.960 RESID 188 (S): HA 3.348 3.348 4.262 -0.914 RESID 188 (S): CA 60.666 60.666 60.465 0.201 RESID 188 (S): CB 64.028 64.028 62.960 1.068 RESID 188 (S): H 7.942 7.942 7.808 0.134 RESID 189 (N): N 116.719 116.719 116.934 -0.215 RESID 189 (N): HA 4.564 4.564 4.914 -0.350 RESID 189 (N): CA 52.798 52.798 51.491 1.307 RESID 189 (N): CB 39.994 39.994 39.628 0.366 RESID 189 (N): H 6.890 6.890 8.200 -1.310 RESID 190 (A): N 124.825 124.825 123.947 0.878 RESID 190 (A): HA 4.006 4.006 3.751 0.255 RESID 190 (A): CA 52.394 52.394 52.378 0.016 RESID 190 (A): CB 18.955 18.955 18.610 0.345 RESID 190 (A): H 6.753 6.753 7.353 -0.600 RESID 191 (S): N 119.395 119.395 114.523 4.872 RESID 191 (S): HA 4.220 4.220 4.259 -0.039 RESID 191 (S): CA 57.078 57.078 59.245 -2.167 RESID 191 (S): CB 64.365 64.365 63.314 1.051 RESID 191 (S): H 8.693 8.693 8.358 0.335 RESID 192 (I): N 121.860 121.860 125.819 -3.959 RESID 192 (I): HA 3.419 3.419 3.803 -0.384 RESID 192 (I): CA 64.403 64.403 64.082 0.321 RESID 192 (I): CB 36.752 36.752 37.231 -0.479 RESID 192 (I): H 8.560 8.560 8.723 -0.163 RESID 193 (G): N 106.916 106.916 106.394 0.522 RESID 193 (G): CA 46.856 46.856 47.289 -0.433 RESID 193 (G): H 8.328 8.328 8.767 -0.439 RESID 194 (E): N 121.395 121.395 121.884 -0.489 RESID 194 (E): HA 3.987 3.987 4.267 -0.280 RESID 194 (E): CA 59.029 59.029 58.643 0.386 RESID 194 (E): CB 30.277 30.277 29.665 0.613 RESID 194 (E): H 7.551 7.551 7.384 0.167 RESID 195 (L): N 119.753 119.753 119.768 -0.015 RESID 195 (L): HA 3.855 3.855 3.879 -0.024 RESID 195 (L): CA 57.809 57.809 58.641 -0.832 RESID 195 (L): CB 43.543 43.543 41.886 1.657 RESID 195 (L): H 7.927 7.927 8.071 -0.144 RESID 196 (E): N 121.200 121.200 119.884 1.316 RESID 196 (E): HA 3.591 3.591 4.246 -0.655 RESID 196 (E): CA 58.906 58.906 58.718 0.188 RESID 196 (E): CB 28.937 28.937 29.708 -0.771 RESID 196 (E): H 9.059 9.059 8.546 0.513 RESID 197 (Q): N 116.723 116.723 117.980 -1.257 RESID 197 (Q): HA 3.917 3.917 4.151 -0.234 RESID 197 (Q): CA 58.000 58.000 57.651 0.348 RESID 197 (Q): CB 28.858 28.858 28.676 0.182 RESID 197 (Q): H 7.060 7.060 7.828 -0.768 RESID 198 (V): N 115.154 115.154 117.091 -1.937 RESID 198 (V): HA 4.030 4.030 4.162 -0.132 RESID 198 (V): CA 63.803 63.803 63.745 0.058 RESID 198 (V): CB 33.803 33.803 33.403 0.400 RESID 198 (V): H 7.451 7.451 7.746 -0.295 RESID 199 (V): N 106.495 106.495 114.860 -8.365 RESID 199 (V): HA 4.539 4.539 4.266 0.273 RESID 199 (V): CA 60.613 60.613 62.707 -2.094 RESID 199 (V): CB 34.014 34.014 35.579 -1.565 RESID 199 (V): H 7.576 7.576 7.680 -0.104 RESID 200 (G): N 111.200 111.200 107.800 3.400 RESID 200 (G): CA 44.769 44.769 45.914 -1.145 RESID 200 (G): H 7.981 7.981 7.474 0.507 RESID 201 (Q): N 119.688 119.688 123.996 -4.308 RESID 201 (Q): HA 3.610 3.610 4.128 -0.518 RESID 201 (Q): CA 60.571 60.571 59.450 1.121 RESID 201 (Q): CB 27.228 27.228 28.661 -1.433 RESID 201 (Q): H 8.498 8.498 8.835 -0.337 RESID 202 (A): N 122.373 122.373 121.285 1.088 RESID 202 (A): HA 3.935 3.935 4.088 -0.153 RESID 202 (A): CA 55.606 55.606 54.511 1.095 RESID 202 (A): CB 17.746 17.746 17.820 -0.074 RESID 202 (A): H 8.291 8.291 8.281 0.010 RESID 203 (V): N 119.328 119.328 121.066 -1.738 RESID 203 (V): HA 3.618 3.618 3.607 0.011 RESID 203 (V): CA 65.113 65.113 64.940 0.173 RESID 203 (V): CB 31.085 31.085 31.092 -0.007 RESID 203 (V): H 8.358 8.358 7.712 0.646 RESID 204 (A): N 123.342 123.342 120.790 2.552 RESID 204 (A): HA 3.599 3.599 3.867 -0.268 RESID 204 (A): CA 55.888 55.888 55.425 0.464 RESID 204 (A): CB 19.929 19.929 18.086 1.843 RESID 204 (A): H 7.885 7.885 8.672 -0.787 RESID 205 (Q): N 114.955 114.955 115.953 -0.998 RESID 205 (Q): HA 3.762 3.762 4.134 -0.372 RESID 205 (Q): CA 59.079 59.079 58.602 0.477 RESID 205 (Q): CB 28.052 28.052 28.996 -0.944 RESID 205 (Q): H 7.683 7.683 7.789 -0.106 RESID 206 (Q): N 120.118 120.118 120.063 0.055 RESID 206 (Q): HA 3.950 3.950 4.182 -0.232 RESID 206 (Q): CA 59.072 59.072 58.701 0.371 RESID 206 (Q): CB 28.886 28.886 28.766 0.120 RESID 206 (Q): H 7.339 7.339 7.942 -0.603 RESID 207 (I): N 121.817 121.817 120.914 0.903 RESID 207 (I): HA 3.440 3.440 3.579 -0.139 RESID 207 (I): CA 65.448 65.448 65.926 -0.478 RESID 207 (I): CB 38.070 38.070 37.771 0.299 RESID 207 (I): H 8.464 8.464 8.801 -0.337 RESID 208 (H): N 117.120 117.120 119.544 -2.424 RESID 208 (H): HA 4.375 4.375 4.335 0.040 RESID 208 (H): CA 59.657 59.657 59.277 0.380 RESID 208 (H): CB 28.715 28.715 30.436 -1.721 RESID 208 (H): H 8.171 8.171 7.571 0.600 RESID 209 (A): N 121.488 121.488 119.816 1.672 RESID 209 (A): HA 3.832 3.832 4.075 -0.243 RESID 209 (A): CA 54.755 54.755 52.846 1.909 RESID 209 (A): CB 18.039 18.039 18.407 -0.368 RESID 209 (A): H 8.131 8.131 7.221 0.910 RESID 210 (F): N 119.874 119.874 122.580 -2.706 RESID 210 (F): HA 3.849 3.849 3.984 -0.135 RESID 210 (F): CA 61.382 61.382 61.511 -0.129 RESID 210 (F): CB 39.206 39.206 39.096 0.110 RESID 210 (F): H 7.771 7.771 8.304 -0.533 RESID 211 (F): N 113.116 113.116 113.242 -0.126 RESID 211 (F): HA 4.218 4.218 4.383 -0.165 RESID 211 (F): CA 60.337 60.337 56.371 3.966 RESID 211 (F): CB 39.664 39.664 37.313 2.351 RESID 211 (F): H 7.296 7.296 7.287 0.009 RESID 212 (T): N 111.426 111.426 116.499 -5.073 RESID 212 (T): HA 4.182 4.182 4.205 -0.023 RESID 212 (T): CA 62.434 62.434 65.527 -3.093 RESID 212 (T): CB 69.944 69.944 69.053 0.891 RESID 212 (T): H 7.328 7.328 7.741 -0.413 RESID 213 (Q): N 123.682 123.682 121.076 2.606 RESID 213 (Q): HA 4.410 4.410 4.709 -0.299 RESID 213 (Q): CA 54.441 54.441 52.942 1.499 RESID 213 (Q): CB 29.136 29.136 29.872 -0.736 RESID 213 (Q): H 7.557 7.557 7.482 0.075 RESID 214 (P): HA 4.176 4.176 4.522 -0.346 RESID 214 (P): CA 63.466 63.466 62.896 0.570 RESID 214 (P): CB 31.987 31.987 32.041 -0.054 N HA C CA CB H RESID 157 (P): ----- -0.275 ----- 0.509 1.337 ----- RESID 158 (S): -2.024 -0.217 ----- -0.626 -0.142 -0.239 RESID 159 (L): 4.370 0.041 ----- -0.241 -0.548 -0.304 RESID 160 (L): 5.438 -0.593 ----- 0.743 0.350 0.560 RESID 161 (R): -2.189 -0.392 ----- 0.058 -0.321 -0.323 RESID 162 (T): 2.631 0.043 ----- -1.834 -2.736 -0.711 RESID 163 (V): -0.332 -0.488 ----- 0.320 -0.623 0.912 RESID 164 (Q): -2.603 -0.317 ----- 0.165 0.504 0.126 RESID 165 (Q): -1.844 -0.343 ----- 0.106 0.368 -0.825 RESID 166 (I): 1.341 -0.181 ----- -0.067 -0.051 -0.979 RESID 167 (P): ----- -0.277 ----- 0.061 -0.254 ----- RESID 168 (G): -3.177 ----- ----- -0.140 ----- -0.191 RESID 169 (V): -3.266 0.016 ----- -1.403 -1.071 -0.173 RESID 170 (G): 0.728 ----- ----- 0.063 ----- -0.482 RESID 171 (K): -5.916 -0.085 ----- 0.991 0.999 -0.282 RESID 172 (V): 0.597 -0.135 ----- 0.014 0.572 0.598 RESID 173 (K): -3.396 -0.105 ----- -0.736 0.233 -1.085 RESID 174 (A): -2.387 -0.308 ----- 0.182 0.346 -0.957 RESID 175 (P): ----- -0.230 ----- 0.443 -0.692 ----- RESID 176 (L): -2.912 -0.294 ----- -0.541 -0.273 -1.301 RESID 177 (L): 0.736 -0.272 ----- 0.918 0.388 -0.958 RESID 178 (L): -3.862 -0.102 ----- -1.444 -0.321 -0.872 RESID 179 (Q): -0.454 -0.255 ----- -0.251 0.453 -1.097 RESID 180 (K): -0.880 -0.317 ----- -0.658 -0.612 -1.057 RESID 181 (F): 1.427 -0.140 ----- -1.658 -0.464 0.075 RESID 182 (P): ----- 0.405 ----- -0.392 -0.722 ----- RESID 183 (S): 4.241 -0.072 ----- -0.168 2.095 -0.185 RESID 184 (I): 1.962 -0.255 ----- -0.747 0.165 0.307 RESID 185 (Q): 2.261 -0.301 ----- 1.037 -1.204 0.179 RESID 186 (Q): -1.175 -0.293 ----- 1.602 0.211 -0.500 RESID 187 (L): -1.593 -0.565 ----- -1.145 0.464 -1.119 RESID 188 (S): -0.960 -0.914 ----- 0.201 1.068 0.134 RESID 189 (N): -0.215 -0.350 ----- 1.307 0.366 -1.310 RESID 190 (A): 0.878 0.255 ----- 0.016 0.345 -0.600 RESID 191 (S): 4.872 -0.039 ----- -2.167 1.051 0.335 RESID 192 (I): -3.959 -0.384 ----- 0.321 -0.479 -0.163 RESID 193 (G): 0.522 ----- ----- -0.433 ----- -0.439 RESID 194 (E): -0.489 -0.280 ----- 0.386 0.613 0.167 RESID 195 (L): -0.015 -0.024 ----- -0.832 1.657 -0.144 RESID 196 (E): 1.316 -0.655 ----- 0.188 -0.771 0.513 RESID 197 (Q): -1.257 -0.234 ----- 0.348 0.182 -0.768 RESID 198 (V): -1.937 -0.132 ----- 0.058 0.400 -0.295 RESID 199 (V): -8.365 0.273 ----- -2.094 -1.565 -0.104 RESID 200 (G): 3.400 ----- ----- -1.145 ----- 0.507 RESID 201 (Q): -4.308 -0.518 ----- 1.121 -1.433 -0.337 RESID 202 (A): 1.088 -0.153 ----- 1.095 -0.074 0.010 RESID 203 (V): -1.738 0.011 ----- 0.173 -0.007 0.646 RESID 204 (A): 2.552 -0.268 ----- 0.464 1.843 -0.787 RESID 205 (Q): -0.998 -0.372 ----- 0.477 -0.944 -0.106 RESID 206 (Q): 0.055 -0.232 ----- 0.371 0.120 -0.603 RESID 207 (I): 0.903 -0.139 ----- -0.478 0.299 -0.337 RESID 208 (H): -2.424 0.040 ----- 0.380 -1.721 0.600 RESID 209 (A): 1.672 -0.243 ----- 1.909 -0.368 0.910 RESID 210 (F): -2.706 -0.135 ----- -0.129 0.110 -0.533 RESID 211 (F): -0.126 -0.165 ----- 3.966 2.351 0.009 RESID 212 (T): -5.073 -0.023 ----- -3.093 0.891 -0.413 RESID 213 (Q): 2.606 -0.299 ----- 1.499 -0.736 0.075 RESID 214 (P): ----- -0.346 ----- 0.570 -0.054 ----- DATA CS_STAT_INFO N RMS: 2.783 ppm Count: 54 Average Difference: 0.505 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 62 Average Difference: 0.177 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.086 ppm Count: 59 Average Difference: 0.019 +/- 1.095 ppm DATA CS_STAT_INFO CB RMS: 0.928 ppm Count: 55 Average Difference: -0.020 +/- 0.936 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 54 Average Difference: 0.257 +/- 0.569 ppm