For BMRB entry 18187: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 117.758 -1.772 RESID 187 (S): HA 4.496 4.496 4.406 0.090 RESID 187 (S): C 175.378 175.378 175.295 0.083 RESID 187 (S): CA 58.342 58.342 58.120 0.222 RESID 187 (S): CB 64.043 64.043 63.555 0.488 RESID 187 (S): H 8.547 8.547 8.518 0.029 RESID 188 (G): N 110.540 110.540 110.828 -0.288 RESID 188 (G): C 174.392 174.392 173.739 0.653 RESID 188 (G): CA 45.404 45.404 44.530 0.874 RESID 188 (G): H 8.612 8.612 7.781 0.831 RESID 189 (E): N 120.765 120.765 119.599 1.166 RESID 189 (E): HA 4.273 4.273 4.434 -0.161 RESID 189 (E): C 176.697 176.697 177.109 -0.412 RESID 189 (E): CA 56.837 56.837 57.210 -0.373 RESID 189 (E): CB 30.302 30.302 30.854 -0.552 RESID 189 (E): H 8.263 8.263 8.014 0.249 RESID 190 (S): N 116.296 116.296 117.621 -1.325 RESID 190 (S): HA 4.399 4.399 4.347 0.052 RESID 190 (S): CA 58.438 58.438 61.318 -2.880 RESID 190 (S): CB 63.527 63.527 62.927 0.600 RESID 190 (S): H 8.238 8.238 8.532 -0.294 RESID 191 (V): N 124.876 124.876 120.432 4.444 RESID 191 (V): HA 3.806 3.806 4.037 -0.231 RESID 191 (V): C 177.718 177.718 176.704 1.014 RESID 191 (V): CA 65.133 65.133 64.294 0.839 RESID 191 (V): CB 32.017 32.017 31.655 0.362 RESID 191 (V): H 8.439 8.439 7.818 0.621 RESID 192 (V): N 120.637 120.637 119.053 1.584 RESID 192 (V): HA 2.540 2.540 2.022 0.518 RESID 192 (V): C 173.392 173.392 176.251 -2.859 RESID 192 (V): CA 63.527 63.527 63.764 -0.237 RESID 192 (V): CB 31.046 31.046 29.481 1.565 RESID 192 (V): H 7.720 7.720 7.700 0.020 RESID 193 (A): N 117.049 117.049 118.234 -1.185 RESID 193 (A): HA 4.541 4.541 4.370 0.171 RESID 193 (A): C 178.868 178.868 176.987 1.881 RESID 193 (A): CA 52.428 52.428 51.871 0.557 RESID 193 (A): CB 19.184 19.184 19.271 -0.087 RESID 193 (A): H 7.074 7.074 7.328 -0.254 RESID 194 (T): N 110.322 110.322 110.779 -0.457 RESID 194 (T): HA 4.632 4.632 4.569 0.063 RESID 194 (T): C 174.693 174.693 175.871 -1.178 RESID 194 (T): CA 60.809 60.809 60.385 0.424 RESID 194 (T): CB 71.991 71.991 71.803 0.188 RESID 194 (T): H 7.877 7.877 7.308 0.569 RESID 195 (E): N 122.948 122.948 124.464 -1.516 RESID 195 (E): HA 4.424 4.424 4.172 0.252 RESID 195 (E): C 179.025 179.025 178.418 0.607 RESID 195 (E): CA 59.082 59.082 60.006 -0.924 RESID 195 (E): CB 29.332 29.332 29.068 0.264 RESID 195 (E): H 8.864 8.864 9.153 -0.289 RESID 196 (A): N 118.940 118.940 122.325 -3.385 RESID 196 (A): HA 4.201 4.201 4.139 0.062 RESID 196 (A): C 179.426 179.426 179.279 0.147 RESID 196 (A): CA 54.950 54.950 55.137 -0.187 RESID 196 (A): CB 18.480 18.480 18.097 0.383 RESID 196 (A): H 8.404 8.404 8.441 -0.037 RESID 197 (F): N 116.806 116.806 119.376 -2.570 RESID 197 (F): HA 3.838 3.838 3.988 -0.150 RESID 197 (F): C 175.888 175.888 176.579 -0.691 RESID 197 (F): CA 62.048 62.048 61.427 0.621 RESID 197 (F): CB 39.081 39.081 38.811 0.270 RESID 197 (F): H 7.453 7.453 7.786 -0.333 RESID 198 (W): N 120.786 120.786 118.145 2.641 RESID 198 (W): HA 3.784 3.784 4.155 -0.371 RESID 198 (W): C 178.610 178.610 178.459 0.151 RESID 198 (W): CA 60.153 60.153 60.227 -0.074 RESID 198 (W): CB 28.547 28.547 29.250 -0.703 RESID 198 (W): H 6.921 6.921 7.796 -0.875 RESID 199 (D): N 121.745 121.745 121.090 0.655 RESID 199 (D): HA 4.490 4.490 4.373 0.117 RESID 199 (D): C 179.369 179.369 178.166 1.203 RESID 199 (D): CA 57.548 57.548 57.932 -0.384 RESID 199 (D): CB 39.900 39.900 40.648 -0.747 RESID 199 (D): H 8.493 8.493 8.380 0.113 RESID 200 (D): N 124.158 124.158 120.639 3.519 RESID 200 (D): HA 4.466 4.466 4.440 0.026 RESID 200 (D): C 179.427 179.427 178.684 0.743 RESID 200 (D): CA 57.096 57.096 57.643 -0.547 RESID 200 (D): CB 39.363 39.363 40.876 -1.513 RESID 200 (D): H 8.403 8.403 8.036 0.367 RESID 201 (L): N 123.911 123.911 120.824 3.087 RESID 201 (L): HA 3.651 3.651 3.828 -0.177 RESID 201 (L): C 178.012 178.012 178.302 -0.290 RESID 201 (L): CA 57.886 57.886 58.348 -0.462 RESID 201 (L): CB 40.601 40.601 41.306 -0.705 RESID 201 (L): H 8.608 8.608 8.120 0.488 RESID 202 (Q): N 120.272 120.272 118.717 1.555 RESID 202 (Q): HA 3.782 3.782 4.093 -0.311 RESID 202 (Q): C 177.675 177.675 178.518 -0.843 RESID 202 (Q): CA 60.157 60.157 58.889 1.268 RESID 202 (Q): CB 27.702 27.702 28.496 -0.794 RESID 202 (Q): H 8.456 8.456 8.433 0.023 RESID 203 (G): N 106.081 106.081 108.180 -2.099 RESID 203 (G): C 176.245 176.245 175.719 0.526 RESID 203 (G): CA 47.295 47.295 47.141 0.154 RESID 203 (G): H 8.066 8.066 8.163 -0.097 RESID 204 (F): N 123.222 123.222 123.696 -0.474 RESID 204 (F): HA 3.998 3.998 4.658 -0.660 RESID 204 (F): C 177.106 177.106 177.215 -0.109 RESID 204 (F): CA 61.095 61.095 60.407 0.688 RESID 204 (F): CB 37.828 37.828 39.528 -1.700 RESID 204 (F): H 7.828 7.828 8.231 -0.403 RESID 205 (L): N 119.090 119.090 119.802 -0.712 RESID 205 (L): HA 3.523 3.523 3.887 -0.364 RESID 205 (L): C 178.630 178.630 179.008 -0.378 RESID 205 (L): CA 57.777 57.777 58.009 -0.232 RESID 205 (L): CB 42.258 42.258 41.171 1.087 RESID 205 (L): H 8.492 8.492 8.079 0.413 RESID 206 (E): N 120.179 120.179 119.752 0.427 RESID 206 (E): HA 3.438 3.438 4.000 -0.562 RESID 206 (E): C 179.505 179.505 179.564 -0.059 RESID 206 (E): CA 60.407 60.407 59.433 0.974 RESID 206 (E): CB 29.468 29.468 29.489 -0.021 RESID 206 (E): H 8.858 8.858 8.397 0.461 RESID 207 (Q): N 117.361 117.361 118.477 -1.116 RESID 207 (Q): HA 3.983 3.983 3.956 0.027 RESID 207 (Q): C 177.423 177.423 178.234 -0.811 RESID 207 (Q): CA 57.992 57.992 58.718 -0.726 RESID 207 (Q): CB 28.300 28.300 28.547 -0.247 RESID 207 (Q): H 7.494 7.494 7.903 -0.409 RESID 208 (R): N 117.763 117.763 116.980 0.783 RESID 208 (R): HA 4.104 4.104 4.111 -0.007 RESID 208 (R): C 177.763 177.763 178.235 -0.472 RESID 208 (R): CA 55.990 55.990 57.227 -1.238 RESID 208 (R): CB 30.365 30.365 30.135 0.230 RESID 208 (R): H 8.027 8.027 7.585 0.442 RESID 209 (L): N 116.108 116.108 119.192 -3.084 RESID 209 (L): HA 4.148 4.148 4.269 -0.121 RESID 209 (L): C 177.033 177.033 176.853 0.180 RESID 209 (L): CA 55.218 55.218 55.408 -0.190 RESID 209 (L): CB 42.300 42.300 42.245 0.055 RESID 209 (L): H 8.429 8.429 7.992 0.438 RESID 210 (K): N 113.438 113.438 117.061 -3.623 RESID 210 (K): HA 3.899 3.899 4.029 -0.130 RESID 210 (K): C 174.906 174.906 175.068 -0.162 RESID 210 (K): CA 57.081 57.081 57.158 -0.077 RESID 210 (K): CB 29.250 29.250 29.254 -0.004 RESID 210 (K): H 7.630 7.630 7.818 -0.188 RESID 211 (D): N 114.784 114.784 118.254 -3.470 RESID 211 (D): HA 4.727 4.727 4.732 -0.005 RESID 211 (D): C 175.488 175.488 175.807 -0.319 RESID 211 (D): CA 53.940 53.940 53.862 0.078 RESID 211 (D): CB 43.494 43.494 42.634 0.860 RESID 211 (D): H 6.476 6.476 7.601 -1.125 RESID 212 (Y): N 127.091 127.091 127.942 -0.851 RESID 212 (Y): HA 3.924 3.924 4.167 -0.243 RESID 212 (Y): C 177.196 177.196 176.193 1.003 RESID 212 (Y): CA 62.066 62.066 61.679 0.387 RESID 212 (Y): CB 38.357 38.357 38.901 -0.544 RESID 212 (Y): H 8.931 8.931 8.871 0.060 RESID 213 (D): N 120.430 120.430 118.844 1.586 RESID 213 (D): C 179.118 179.118 178.378 0.740 RESID 213 (D): CA 57.718 57.718 57.374 0.344 RESID 213 (D): CB 40.674 40.674 40.775 -0.101 RESID 213 (D): H 8.275 8.275 8.189 0.086 RESID 214 (E): N 121.986 121.986 119.997 1.989 RESID 214 (E): HA 3.952 3.952 4.041 -0.089 RESID 214 (E): C 178.268 178.268 178.504 -0.236 RESID 214 (E): CA 58.672 58.672 58.975 -0.303 RESID 214 (E): CB 29.251 29.251 29.422 -0.171 RESID 214 (E): H 8.539 8.539 8.916 -0.377 RESID 215 (A): N 119.319 119.319 121.051 -1.732 RESID 215 (A): HA 3.685 3.685 3.978 -0.293 RESID 215 (A): C 178.254 178.254 179.417 -1.163 RESID 215 (A): CA 55.428 55.428 54.931 0.497 RESID 215 (A): CB 19.084 19.084 18.118 0.966 RESID 215 (A): H 7.691 7.691 7.837 -0.146 RESID 216 (N): N 115.688 115.688 116.653 -0.965 RESID 216 (N): HA 4.332 4.332 4.489 -0.157 RESID 216 (N): C 176.476 176.476 177.435 -0.959 RESID 216 (N): CA 56.775 56.775 55.771 1.004 RESID 216 (N): CB 39.317 39.317 38.497 0.820 RESID 216 (N): H 8.034 8.034 7.850 0.184 RESID 217 (K): N 118.661 118.661 120.291 -1.630 RESID 217 (K): HA 3.850 3.850 3.888 -0.038 RESID 217 (K): C 179.852 179.852 178.882 0.970 RESID 217 (K): CA 59.755 59.755 59.589 0.166 RESID 217 (K): CB 32.555 32.555 32.274 0.281 RESID 217 (K): H 7.934 7.934 7.928 0.006 RESID 218 (L): N 118.895 118.895 118.902 -0.007 RESID 218 (L): HA 3.697 3.697 3.587 0.110 RESID 218 (L): C 176.847 176.847 178.248 -1.401 RESID 218 (L): CA 57.124 57.124 57.050 0.074 RESID 218 (L): CB 41.083 41.083 41.085 -0.002 RESID 218 (L): H 7.999 7.999 7.778 0.221 RESID 219 (R): N 119.713 119.713 120.351 -0.638 RESID 219 (R): HA 3.662 3.662 4.030 -0.368 RESID 219 (R): C 177.823 177.823 178.698 -0.875 RESID 219 (R): CA 61.192 61.192 59.641 1.551 RESID 219 (R): CB 28.612 28.612 30.110 -1.498 RESID 219 (R): H 8.146 8.146 7.881 0.265 RESID 220 (V): N 117.416 117.416 118.918 -1.502 RESID 220 (V): HA 3.520 3.520 3.643 -0.123 RESID 220 (V): C 178.255 178.255 177.799 0.456 RESID 220 (V): CA 66.770 66.770 65.738 1.032 RESID 220 (V): CB 31.935 31.935 31.135 0.800 RESID 220 (V): H 7.879 7.879 7.660 0.219 RESID 221 (L): N 121.380 121.380 121.859 -0.479 RESID 221 (L): HA 4.170 4.170 3.988 0.182 RESID 221 (L): C 180.204 180.204 179.037 1.167 RESID 221 (L): CA 58.260 58.260 58.423 -0.163 RESID 221 (L): CB 42.872 42.872 41.642 1.230 RESID 221 (L): H 7.687 7.687 8.052 -0.365 RESID 222 (F): N 119.281 119.281 116.910 2.371 RESID 222 (F): HA 4.514 4.514 4.333 0.181 RESID 222 (F): C 177.336 177.336 178.354 -1.018 RESID 222 (F): CA 56.768 56.768 59.172 -2.404 RESID 222 (F): CB 36.123 36.123 37.769 -1.646 RESID 222 (F): H 9.175 9.175 8.443 0.732 RESID 223 (K): N 122.277 122.277 120.716 1.561 RESID 223 (K): HA 3.699 3.699 3.509 0.190 RESID 223 (K): C 179.174 179.174 178.748 0.426 RESID 223 (K): CA 60.124 60.124 59.664 0.460 RESID 223 (K): CB 31.752 31.752 31.563 0.189 RESID 223 (K): H 8.557 8.557 7.699 0.858 RESID 224 (E): N 118.722 118.722 118.613 0.109 RESID 224 (E): HA 4.190 4.190 4.191 -0.001 RESID 224 (E): C 179.506 179.506 178.963 0.543 RESID 224 (E): CA 58.810 58.810 58.733 0.077 RESID 224 (E): CB 28.855 28.855 29.240 -0.385 RESID 224 (E): H 8.197 8.197 8.067 0.130 RESID 225 (A): N 123.537 123.537 122.860 0.677 RESID 225 (A): HA 4.314 4.314 4.218 0.096 RESID 225 (A): C 180.478 180.478 179.550 0.928 RESID 225 (A): CA 54.969 54.969 54.947 0.022 RESID 225 (A): CB 18.576 18.576 18.371 0.205 RESID 225 (A): H 8.380 8.380 8.121 0.259 RESID 226 (W): N 119.643 119.643 120.310 -0.667 RESID 226 (W): HA 4.375 4.375 4.379 -0.004 RESID 226 (W): C 178.881 178.881 179.002 -0.121 RESID 226 (W): CA 62.224 62.224 60.754 1.470 RESID 226 (W): CB 28.559 28.559 29.801 -1.242 RESID 226 (W): H 8.875 8.875 8.466 0.409 RESID 227 (R): N 120.930 120.930 118.694 2.236 RESID 227 (R): HA 3.274 3.274 3.855 -0.581 RESID 227 (R): C 177.890 177.890 179.067 -1.177 RESID 227 (R): CA 58.887 58.887 58.052 0.835 RESID 227 (R): CB 30.018 30.018 29.011 1.007 RESID 227 (R): H 9.063 9.063 8.244 0.819 RESID 228 (S): N 111.563 111.563 113.436 -1.873 RESID 228 (S): HA 4.387 4.387 4.406 -0.019 RESID 228 (S): C 174.378 174.378 175.248 -0.870 RESID 228 (S): CA 59.594 59.594 59.467 0.127 RESID 228 (S): CB 63.658 63.658 62.491 1.167 RESID 228 (S): H 7.864 7.864 7.797 0.067 RESID 229 (S): N 116.808 116.808 115.339 1.469 RESID 229 (S): HA 4.378 4.378 4.240 0.138 RESID 229 (S): C 172.903 172.903 174.013 -1.110 RESID 229 (S): CA 59.516 59.516 59.233 0.283 RESID 229 (S): CB 64.567 64.567 63.392 1.175 RESID 229 (S): H 7.665 7.665 7.370 0.295 N HA C CA CB H RESID 188 (G): -0.288 ----- 0.653 0.874 ----- 0.831 RESID 189 (E): 1.166 -0.161 -0.412 -0.373 -0.552 0.249 RESID 190 (S): -1.325 0.052 ----- -2.880 0.600 -0.294 RESID 191 (V): 4.444 -0.231 1.014 0.839 0.362 0.621 RESID 192 (V): 1.584 0.518 -2.859 -0.237 1.565 0.020 RESID 193 (A): -1.185 0.171 1.881 0.557 -0.087 -0.254 RESID 194 (T): -0.457 0.063 -1.178 0.424 0.188 0.569 RESID 195 (E): -1.516 0.252 0.607 -0.924 0.264 -0.289 RESID 196 (A): -3.385 0.062 0.147 -0.187 0.383 -0.037 RESID 197 (F): -2.570 -0.150 -0.691 0.621 0.270 -0.333 RESID 198 (W): 2.641 -0.371 0.151 -0.074 -0.703 -0.875 RESID 199 (D): 0.655 0.117 1.203 -0.384 -0.747 0.113 RESID 200 (D): 3.519 0.026 0.743 -0.547 -1.513 0.367 RESID 201 (L): 3.087 -0.177 -0.290 -0.462 -0.705 0.488 RESID 202 (Q): 1.555 -0.311 -0.843 1.268 -0.794 0.023 RESID 203 (G): -2.099 ----- 0.526 0.154 ----- -0.097 RESID 204 (F): -0.474 -0.660 -0.109 0.688 -1.700 -0.403 RESID 205 (L): -0.712 -0.364 -0.378 -0.232 1.087 0.413 RESID 206 (E): 0.427 -0.562 -0.059 0.974 -0.021 0.461 RESID 207 (Q): -1.116 0.027 -0.811 -0.726 -0.247 -0.409 RESID 208 (R): 0.783 -0.007 -0.472 -1.238 0.230 0.442 RESID 209 (L): -3.084 -0.121 0.180 -0.190 0.055 0.438 RESID 210 (K): -3.623 -0.130 -0.162 -0.077 -0.004 -0.188 RESID 211 (D): -3.470 -0.005 -0.319 0.078 0.860 -1.125 RESID 212 (Y): -0.851 -0.243 1.003 0.387 -0.544 0.060 RESID 213 (D): 1.586 ----- 0.740 0.344 -0.101 0.086 RESID 214 (E): 1.989 -0.089 -0.236 -0.303 -0.171 -0.377 RESID 215 (A): -1.732 -0.293 -1.163 0.497 0.966 -0.146 RESID 216 (N): -0.965 -0.157 -0.959 1.004 0.820 0.184 RESID 217 (K): -1.630 -0.038 0.970 0.166 0.281 0.006 RESID 218 (L): -0.007 0.110 -1.401 0.074 -0.002 0.221 RESID 219 (R): -0.638 -0.368 -0.875 1.551 -1.498 0.265 RESID 220 (V): -1.502 -0.123 0.456 1.032 0.800 0.219 RESID 221 (L): -0.479 0.182 1.167 -0.163 1.230 -0.365 RESID 222 (F): 2.371 0.181 -1.018 -2.404 -1.646 0.732 RESID 223 (K): 1.561 0.190 0.426 0.460 0.189 0.858 RESID 224 (E): 0.109 -0.001 0.543 0.077 -0.385 0.130 RESID 225 (A): 0.677 0.096 0.928 0.022 0.205 0.259 RESID 226 (W): -0.667 -0.004 -0.121 1.470 -1.242 0.409 RESID 227 (R): 2.236 -0.581 -1.177 0.835 1.007 0.819 RESID 228 (S): -1.873 -0.019 -0.870 0.127 1.167 0.067 RESID 229 (S): 1.469 0.138 -1.110 0.283 1.175 0.295 DATA CS_STAT_INFO N RMS: 1.932 ppm Count: 43 Average Difference: 0.129 +/- 1.950 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 42 Average Difference: 0.058 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.910 ppm Count: 42 Average Difference: 0.097 +/- 0.916 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 43 Average Difference: -0.084 +/- 0.865 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 41 Average Difference: -0.037 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 43 Average Difference: -0.104 +/- 0.428 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 116.736 -0.750 RESID 187 (S): HA 4.496 4.496 4.587 -0.091 RESID 187 (S): C 175.378 175.378 174.977 0.401 RESID 187 (S): CA 58.342 58.342 57.413 0.929 RESID 187 (S): CB 64.043 64.043 63.539 0.504 RESID 187 (S): H 8.547 8.547 8.613 -0.066 RESID 188 (G): N 110.540 110.540 113.013 -2.473 RESID 188 (G): C 174.392 174.392 175.242 -0.850 RESID 188 (G): CA 45.404 45.404 44.930 0.474 RESID 188 (G): H 8.612 8.612 7.888 0.724 RESID 189 (E): N 120.765 120.765 122.821 -2.056 RESID 189 (E): HA 4.273 4.273 4.093 0.180 RESID 189 (E): C 176.697 176.697 178.509 -1.812 RESID 189 (E): CA 56.837 56.837 58.917 -2.080 RESID 189 (E): CB 30.302 30.302 29.925 0.376 RESID 189 (E): H 8.263 8.263 8.792 -0.529 RESID 190 (S): N 116.296 116.296 113.161 3.135 RESID 190 (S): HA 4.399 4.399 4.188 0.211 RESID 190 (S): CA 58.438 58.438 61.027 -2.589 RESID 190 (S): CB 63.527 63.527 63.062 0.465 RESID 190 (S): H 8.238 8.238 8.035 0.203 RESID 191 (V): N 124.876 124.876 120.077 4.799 RESID 191 (V): HA 3.806 3.806 3.966 -0.160 RESID 191 (V): C 177.718 177.718 176.779 0.939 RESID 191 (V): CA 65.133 65.133 64.732 0.401 RESID 191 (V): CB 32.017 32.017 31.936 0.081 RESID 191 (V): H 8.439 8.439 7.444 0.995 RESID 192 (V): N 120.637 120.637 120.156 0.481 RESID 192 (V): HA 2.540 2.540 1.901 0.639 RESID 192 (V): C 173.392 173.392 176.241 -2.849 RESID 192 (V): CA 63.527 63.527 63.878 -0.351 RESID 192 (V): CB 31.046 31.046 29.566 1.480 RESID 192 (V): H 7.720 7.720 6.990 0.730 RESID 193 (A): N 117.049 117.049 118.224 -1.175 RESID 193 (A): HA 4.541 4.541 4.354 0.187 RESID 193 (A): C 178.868 178.868 177.002 1.866 RESID 193 (A): CA 52.428 52.428 51.928 0.500 RESID 193 (A): CB 19.184 19.184 19.274 -0.090 RESID 193 (A): H 7.074 7.074 7.607 -0.533 RESID 194 (T): N 110.322 110.322 110.906 -0.584 RESID 194 (T): HA 4.632 4.632 4.557 0.075 RESID 194 (T): C 174.693 174.693 175.913 -1.220 RESID 194 (T): CA 60.809 60.809 60.411 0.398 RESID 194 (T): CB 71.991 71.991 71.682 0.309 RESID 194 (T): H 7.877 7.877 7.305 0.572 RESID 195 (E): N 122.948 122.948 124.517 -1.569 RESID 195 (E): HA 4.424 4.424 4.171 0.253 RESID 195 (E): C 179.025 179.025 178.458 0.567 RESID 195 (E): CA 59.082 59.082 59.937 -0.855 RESID 195 (E): CB 29.332 29.332 28.990 0.342 RESID 195 (E): H 8.864 8.864 9.153 -0.289 RESID 196 (A): N 118.940 118.940 122.222 -3.282 RESID 196 (A): HA 4.201 4.201 4.202 -0.001 RESID 196 (A): C 179.426 179.426 179.503 -0.077 RESID 196 (A): CA 54.950 54.950 54.833 0.117 RESID 196 (A): CB 18.480 18.480 17.886 0.594 RESID 196 (A): H 8.404 8.404 8.398 0.006 RESID 197 (F): N 116.806 116.806 120.153 -3.347 RESID 197 (F): HA 3.838 3.838 4.026 -0.188 RESID 197 (F): C 175.888 175.888 176.490 -0.602 RESID 197 (F): CA 62.048 62.048 61.658 0.390 RESID 197 (F): CB 39.081 39.081 38.745 0.336 RESID 197 (F): H 7.453 7.453 7.679 -0.226 RESID 198 (W): N 120.786 120.786 118.054 2.732 RESID 198 (W): HA 3.784 3.784 4.162 -0.378 RESID 198 (W): C 178.610 178.610 178.487 0.123 RESID 198 (W): CA 60.153 60.153 60.208 -0.055 RESID 198 (W): CB 28.547 28.547 29.222 -0.675 RESID 198 (W): H 6.921 6.921 7.730 -0.809 RESID 199 (D): N 121.745 121.745 121.331 0.414 RESID 199 (D): HA 4.490 4.490 4.371 0.119 RESID 199 (D): C 179.369 179.369 178.314 1.055 RESID 199 (D): CA 57.548 57.548 57.724 -0.176 RESID 199 (D): CB 39.900 39.900 40.829 -0.929 RESID 199 (D): H 8.493 8.493 8.363 0.130 RESID 200 (D): N 124.158 124.158 119.972 4.186 RESID 200 (D): HA 4.466 4.466 4.431 0.035 RESID 200 (D): C 179.427 179.427 178.370 1.057 RESID 200 (D): CA 57.096 57.096 57.271 -0.175 RESID 200 (D): CB 39.363 39.363 40.961 -1.598 RESID 200 (D): H 8.403 8.403 8.073 0.330 RESID 201 (L): N 123.911 123.911 121.356 2.555 RESID 201 (L): HA 3.651 3.651 3.843 -0.192 RESID 201 (L): C 178.012 178.012 178.519 -0.507 RESID 201 (L): CA 57.886 57.886 58.254 -0.368 RESID 201 (L): CB 40.601 40.601 41.227 -0.626 RESID 201 (L): H 8.608 8.608 8.158 0.450 RESID 202 (Q): N 120.272 120.272 118.623 1.649 RESID 202 (Q): HA 3.782 3.782 4.062 -0.280 RESID 202 (Q): C 177.675 177.675 178.537 -0.862 RESID 202 (Q): CA 60.157 60.157 58.861 1.296 RESID 202 (Q): CB 27.702 27.702 28.471 -0.769 RESID 202 (Q): H 8.456 8.456 8.367 0.089 RESID 203 (G): N 106.081 106.081 107.878 -1.797 RESID 203 (G): C 176.245 176.245 175.756 0.489 RESID 203 (G): CA 47.295 47.295 47.032 0.263 RESID 203 (G): H 8.066 8.066 8.113 -0.047 RESID 204 (F): N 123.222 123.222 123.766 -0.544 RESID 204 (F): HA 3.998 3.998 4.739 -0.741 RESID 204 (F): C 177.106 177.106 177.201 -0.095 RESID 204 (F): CA 61.095 61.095 60.181 0.914 RESID 204 (F): CB 37.828 37.828 39.541 -1.713 RESID 204 (F): H 7.828 7.828 8.295 -0.467 RESID 205 (L): N 119.090 119.090 119.651 -0.561 RESID 205 (L): HA 3.523 3.523 3.873 -0.350 RESID 205 (L): C 178.630 178.630 179.007 -0.377 RESID 205 (L): CA 57.777 57.777 57.812 -0.035 RESID 205 (L): CB 42.258 42.258 41.081 1.177 RESID 205 (L): H 8.492 8.492 8.115 0.377 RESID 206 (E): N 120.179 120.179 119.880 0.299 RESID 206 (E): HA 3.438 3.438 3.976 -0.538 RESID 206 (E): C 179.505 179.505 179.505 0.000 RESID 206 (E): CA 60.407 60.407 59.477 0.930 RESID 206 (E): CB 29.468 29.468 29.395 0.073 RESID 206 (E): H 8.858 8.858 8.265 0.593 RESID 207 (Q): N 117.361 117.361 118.297 -0.936 RESID 207 (Q): HA 3.983 3.983 3.957 0.026 RESID 207 (Q): C 177.423 177.423 177.847 -0.424 RESID 207 (Q): CA 57.992 57.992 58.481 -0.489 RESID 207 (Q): CB 28.300 28.300 28.602 -0.302 RESID 207 (Q): H 7.494 7.494 7.765 -0.271 RESID 208 (R): N 117.763 117.763 116.949 0.814 RESID 208 (R): HA 4.104 4.104 4.092 0.012 RESID 208 (R): C 177.763 177.763 178.177 -0.414 RESID 208 (R): CA 55.990 55.990 57.127 -1.137 RESID 208 (R): CB 30.365 30.365 30.276 0.089 RESID 208 (R): H 8.027 8.027 7.599 0.428 RESID 209 (L): N 116.108 116.108 119.126 -3.018 RESID 209 (L): HA 4.148 4.148 4.239 -0.091 RESID 209 (L): C 177.033 177.033 176.856 0.177 RESID 209 (L): CA 55.218 55.218 55.527 -0.309 RESID 209 (L): CB 42.300 42.300 42.171 0.129 RESID 209 (L): H 8.429 8.429 7.947 0.481 RESID 210 (K): N 113.438 113.438 115.865 -2.427 RESID 210 (K): HA 3.899 3.899 4.040 -0.141 RESID 210 (K): C 174.906 174.906 175.266 -0.360 RESID 210 (K): CA 57.081 57.081 57.033 0.048 RESID 210 (K): CB 29.250 29.250 29.497 -0.247 RESID 210 (K): H 7.630 7.630 7.657 -0.027 RESID 211 (D): N 114.784 114.784 116.892 -2.108 RESID 211 (D): HA 4.727 4.727 4.731 -0.004 RESID 211 (D): C 175.488 175.488 176.038 -0.550 RESID 211 (D): CA 53.940 53.940 53.508 0.432 RESID 211 (D): CB 43.494 43.494 43.073 0.421 RESID 211 (D): H 6.476 6.476 7.574 -1.098 RESID 212 (Y): N 127.091 127.091 127.456 -0.365 RESID 212 (Y): HA 3.924 3.924 4.136 -0.212 RESID 212 (Y): C 177.196 177.196 176.350 0.846 RESID 212 (Y): CA 62.066 62.066 61.653 0.413 RESID 212 (Y): CB 38.357 38.357 38.795 -0.438 RESID 212 (Y): H 8.931 8.931 8.850 0.081 RESID 213 (D): N 120.430 120.430 118.922 1.508 RESID 213 (D): C 179.118 179.118 178.506 0.612 RESID 213 (D): CA 57.718 57.718 57.807 -0.089 RESID 213 (D): CB 40.674 40.674 40.547 0.127 RESID 213 (D): H 8.275 8.275 8.424 -0.149 RESID 214 (E): N 121.986 121.986 119.700 2.286 RESID 214 (E): HA 3.952 3.952 4.056 -0.104 RESID 214 (E): C 178.268 178.268 178.611 -0.343 RESID 214 (E): CA 58.672 58.672 58.864 -0.192 RESID 214 (E): CB 29.251 29.251 29.388 -0.137 RESID 214 (E): H 8.539 8.539 9.245 -0.707 RESID 215 (A): N 119.319 119.319 121.318 -1.999 RESID 215 (A): HA 3.685 3.685 3.889 -0.204 RESID 215 (A): C 178.254 178.254 178.974 -0.720 RESID 215 (A): CA 55.428 55.428 55.552 -0.124 RESID 215 (A): CB 19.084 19.084 18.221 0.863 RESID 215 (A): H 7.691 7.691 7.679 0.012 RESID 216 (N): N 115.688 115.688 116.478 -0.790 RESID 216 (N): HA 4.332 4.332 4.398 -0.066 RESID 216 (N): C 176.476 176.476 177.482 -1.006 RESID 216 (N): CA 56.775 56.775 55.908 0.867 RESID 216 (N): CB 39.317 39.317 38.462 0.855 RESID 216 (N): H 8.034 8.034 7.890 0.144 RESID 217 (K): N 118.661 118.661 120.216 -1.555 RESID 217 (K): HA 3.850 3.850 3.936 -0.086 RESID 217 (K): C 179.852 179.852 178.759 1.093 RESID 217 (K): CA 59.755 59.755 59.394 0.361 RESID 217 (K): CB 32.555 32.555 32.277 0.278 RESID 217 (K): H 7.934 7.934 8.079 -0.145 RESID 218 (L): N 118.895 118.895 119.387 -0.492 RESID 218 (L): HA 3.697 3.697 3.557 0.140 RESID 218 (L): C 176.847 176.847 178.023 -1.176 RESID 218 (L): CA 57.124 57.124 57.131 -0.007 RESID 218 (L): CB 41.083 41.083 41.145 -0.062 RESID 218 (L): H 7.999 7.999 7.912 0.087 RESID 219 (R): N 119.713 119.713 120.395 -0.682 RESID 219 (R): HA 3.662 3.662 4.034 -0.372 RESID 219 (R): C 177.823 177.823 178.635 -0.812 RESID 219 (R): CA 61.192 61.192 59.818 1.374 RESID 219 (R): CB 28.612 28.612 30.055 -1.443 RESID 219 (R): H 8.146 8.146 7.801 0.345 RESID 220 (V): N 117.416 117.416 119.125 -1.709 RESID 220 (V): HA 3.520 3.520 3.607 -0.087 RESID 220 (V): C 178.255 178.255 177.792 0.463 RESID 220 (V): CA 66.770 66.770 66.756 0.014 RESID 220 (V): CB 31.935 31.935 31.557 0.378 RESID 220 (V): H 7.879 7.879 7.701 0.178 RESID 221 (L): N 121.380 121.380 121.186 0.194 RESID 221 (L): HA 4.170 4.170 3.972 0.198 RESID 221 (L): C 180.204 180.204 178.721 1.483 RESID 221 (L): CA 58.260 58.260 58.349 -0.090 RESID 221 (L): CB 42.872 42.872 41.693 1.179 RESID 221 (L): H 7.687 7.687 7.952 -0.265 RESID 222 (F): N 119.281 119.281 117.021 2.260 RESID 222 (F): HA 4.514 4.514 4.324 0.190 RESID 222 (F): C 177.336 177.336 178.350 -1.014 RESID 222 (F): CA 56.768 56.768 59.237 -2.469 RESID 222 (F): CB 36.123 36.123 37.811 -1.688 RESID 222 (F): H 9.175 9.175 8.410 0.765 RESID 223 (K): N 122.277 122.277 120.653 1.624 RESID 223 (K): HA 3.699 3.699 3.422 0.277 RESID 223 (K): C 179.174 179.174 178.667 0.507 RESID 223 (K): CA 60.124 60.124 59.623 0.501 RESID 223 (K): CB 31.752 31.752 31.554 0.198 RESID 223 (K): H 8.557 8.557 7.829 0.728 RESID 224 (E): N 118.722 118.722 118.744 -0.022 RESID 224 (E): HA 4.190 4.190 4.163 0.027 RESID 224 (E): C 179.506 179.506 178.895 0.611 RESID 224 (E): CA 58.810 58.810 58.772 0.038 RESID 224 (E): CB 28.855 28.855 29.188 -0.333 RESID 224 (E): H 8.197 8.197 8.103 0.094 RESID 225 (A): N 123.537 123.537 122.837 0.700 RESID 225 (A): HA 4.314 4.314 4.179 0.135 RESID 225 (A): C 180.478 180.478 179.238 1.240 RESID 225 (A): CA 54.969 54.969 54.893 0.076 RESID 225 (A): CB 18.576 18.576 18.326 0.250 RESID 225 (A): H 8.380 8.380 8.010 0.370 RESID 226 (W): N 119.643 119.643 120.083 -0.440 RESID 226 (W): HA 4.375 4.375 4.278 0.097 RESID 226 (W): C 178.881 178.881 178.882 -0.001 RESID 226 (W): CA 62.224 62.224 60.563 1.661 RESID 226 (W): CB 28.559 28.559 29.816 -1.257 RESID 226 (W): H 8.875 8.875 8.245 0.630 RESID 227 (R): N 120.930 120.930 118.524 2.406 RESID 227 (R): HA 3.274 3.274 3.794 -0.520 RESID 227 (R): C 177.890 177.890 178.891 -1.001 RESID 227 (R): CA 58.887 58.887 58.039 0.848 RESID 227 (R): CB 30.018 30.018 29.190 0.828 RESID 227 (R): H 9.063 9.063 8.287 0.776 RESID 228 (S): N 111.563 111.563 113.674 -2.111 RESID 228 (S): HA 4.387 4.387 4.368 0.019 RESID 228 (S): C 174.378 174.378 175.184 -0.806 RESID 228 (S): CA 59.594 59.594 59.623 -0.029 RESID 228 (S): CB 63.658 63.658 62.707 0.951 RESID 228 (S): H 7.864 7.864 8.068 -0.204 RESID 229 (S): N 116.808 116.808 115.204 1.604 RESID 229 (S): HA 4.378 4.378 4.261 0.117 RESID 229 (S): C 172.903 172.903 173.533 -0.630 RESID 229 (S): CA 59.516 59.516 58.815 0.701 RESID 229 (S): CB 64.567 64.567 63.199 1.368 RESID 229 (S): H 7.665 7.665 7.158 0.507 N HA C CA CB H RESID 188 (G): -2.473 ----- -0.850 0.474 ----- 0.724 RESID 189 (E): -2.056 0.180 -1.812 -2.080 0.376 -0.529 RESID 190 (S): 3.135 0.211 ----- -2.589 0.465 0.203 RESID 191 (V): 4.799 -0.160 0.939 0.401 0.081 0.995 RESID 192 (V): 0.481 0.639 -2.849 -0.351 1.480 0.730 RESID 193 (A): -1.175 0.187 1.866 0.500 -0.090 -0.533 RESID 194 (T): -0.584 0.075 -1.220 0.398 0.309 0.572 RESID 195 (E): -1.569 0.253 0.567 -0.855 0.342 -0.289 RESID 196 (A): -3.282 -0.001 -0.077 0.117 0.594 0.006 RESID 197 (F): -3.347 -0.188 -0.602 0.390 0.336 -0.226 RESID 198 (W): 2.732 -0.378 0.123 -0.055 -0.675 -0.809 RESID 199 (D): 0.414 0.119 1.055 -0.176 -0.929 0.130 RESID 200 (D): 4.186 0.035 1.057 -0.175 -1.598 0.330 RESID 201 (L): 2.555 -0.192 -0.507 -0.368 -0.626 0.450 RESID 202 (Q): 1.649 -0.280 -0.862 1.296 -0.769 0.089 RESID 203 (G): -1.797 ----- 0.489 0.263 ----- -0.047 RESID 204 (F): -0.544 -0.741 -0.095 0.914 -1.713 -0.467 RESID 205 (L): -0.561 -0.350 -0.377 -0.035 1.177 0.377 RESID 206 (E): 0.299 -0.538 0.000 0.930 0.073 0.593 RESID 207 (Q): -0.936 0.026 -0.424 -0.489 -0.302 -0.271 RESID 208 (R): 0.814 0.012 -0.414 -1.137 0.089 0.428 RESID 209 (L): -3.018 -0.091 0.177 -0.309 0.129 0.481 RESID 210 (K): -2.427 -0.141 -0.360 0.048 -0.247 -0.027 RESID 211 (D): -2.108 -0.004 -0.550 0.432 0.421 -1.098 RESID 212 (Y): -0.365 -0.212 0.846 0.413 -0.438 0.081 RESID 213 (D): 1.508 ----- 0.612 -0.089 0.127 -0.149 RESID 214 (E): 2.286 -0.104 -0.343 -0.192 -0.137 -0.707 RESID 215 (A): -1.999 -0.204 -0.720 -0.124 0.863 0.012 RESID 216 (N): -0.790 -0.066 -1.006 0.867 0.855 0.144 RESID 217 (K): -1.555 -0.086 1.093 0.361 0.278 -0.145 RESID 218 (L): -0.492 0.140 -1.176 -0.007 -0.062 0.087 RESID 219 (R): -0.682 -0.372 -0.812 1.374 -1.443 0.345 RESID 220 (V): -1.709 -0.087 0.463 0.014 0.378 0.178 RESID 221 (L): 0.194 0.198 1.483 -0.090 1.179 -0.265 RESID 222 (F): 2.260 0.190 -1.014 -2.469 -1.688 0.765 RESID 223 (K): 1.624 0.277 0.507 0.501 0.198 0.728 RESID 224 (E): -0.022 0.027 0.611 0.038 -0.333 0.094 RESID 225 (A): 0.700 0.135 1.240 0.076 0.250 0.370 RESID 226 (W): -0.440 0.097 -0.001 1.661 -1.257 0.630 RESID 227 (R): 2.406 -0.520 -1.001 0.848 0.828 0.776 RESID 228 (S): -2.111 0.019 -0.806 -0.029 0.951 -0.204 RESID 229 (S): 1.604 0.117 -0.630 0.701 1.368 0.507 DATA CS_STAT_INFO N RMS: 1.983 ppm Count: 43 Average Difference: 0.073 +/- 2.005 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 42 Average Difference: 0.038 +/- 0.254 ppm DATA CS_STAT_INFO C RMS: 0.937 ppm Count: 42 Average Difference: 0.119 +/- 0.941 ppm DATA CS_STAT_INFO CA RMS: 0.869 ppm Count: 43 Average Difference: -0.054 +/- 0.878 ppm DATA CS_STAT_INFO CB RMS: 0.804 ppm Count: 41 Average Difference: -0.033 +/- 0.814 ppm DATA CS_STAT_INFO HN RMS: 0.479 ppm Count: 43 Average Difference: -0.116 +/- 0.470 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 116.958 -0.972 RESID 187 (S): HA 4.496 4.496 4.506 -0.010 RESID 187 (S): C 175.378 175.378 174.944 0.434 RESID 187 (S): CA 58.342 58.342 58.647 -0.305 RESID 187 (S): CB 64.043 64.043 63.381 0.662 RESID 187 (S): H 8.547 8.547 8.399 0.148 RESID 188 (G): N 110.540 110.540 111.470 -0.930 RESID 188 (G): C 174.392 174.392 174.613 -0.221 RESID 188 (G): CA 45.404 45.404 44.431 0.973 RESID 188 (G): H 8.612 8.612 7.809 0.803 RESID 189 (E): N 120.765 120.765 120.550 0.215 RESID 189 (E): HA 4.273 4.273 4.014 0.259 RESID 189 (E): C 176.697 176.697 178.029 -1.332 RESID 189 (E): CA 56.837 56.837 59.359 -2.522 RESID 189 (E): CB 30.302 30.302 29.426 0.876 RESID 189 (E): H 8.263 8.263 8.736 -0.473 RESID 190 (S): N 116.296 116.296 115.819 0.477 RESID 190 (S): HA 4.399 4.399 4.264 0.135 RESID 190 (S): CA 58.438 58.438 61.121 -2.683 RESID 190 (S): CB 63.527 63.527 62.674 0.853 RESID 190 (S): H 8.238 8.238 8.246 -0.008 RESID 191 (V): N 124.876 124.876 120.249 4.627 RESID 191 (V): HA 3.806 3.806 3.936 -0.130 RESID 191 (V): C 177.718 177.718 176.611 1.107 RESID 191 (V): CA 65.133 65.133 64.716 0.417 RESID 191 (V): CB 32.017 32.017 31.726 0.291 RESID 191 (V): H 8.439 8.439 7.774 0.665 RESID 192 (V): N 120.637 120.637 119.905 0.732 RESID 192 (V): HA 2.540 2.540 2.248 0.292 RESID 192 (V): C 173.392 173.392 176.304 -2.912 RESID 192 (V): CA 63.527 63.527 63.953 -0.426 RESID 192 (V): CB 31.046 31.046 29.576 1.470 RESID 192 (V): H 7.720 7.720 7.115 0.605 RESID 193 (A): N 117.049 117.049 118.495 -1.446 RESID 193 (A): HA 4.541 4.541 4.338 0.203 RESID 193 (A): C 178.868 178.868 176.972 1.896 RESID 193 (A): CA 52.428 52.428 51.957 0.471 RESID 193 (A): CB 19.184 19.184 19.249 -0.065 RESID 193 (A): H 7.074 7.074 7.374 -0.300 RESID 194 (T): N 110.322 110.322 111.054 -0.732 RESID 194 (T): HA 4.632 4.632 4.641 -0.009 RESID 194 (T): C 174.693 174.693 175.867 -1.174 RESID 194 (T): CA 60.809 60.809 60.289 0.520 RESID 194 (T): CB 71.991 71.991 71.519 0.472 RESID 194 (T): H 7.877 7.877 7.365 0.512 RESID 195 (E): N 122.948 122.948 124.751 -1.803 RESID 195 (E): HA 4.424 4.424 4.228 0.196 RESID 195 (E): C 179.025 179.025 178.548 0.477 RESID 195 (E): CA 59.082 59.082 59.683 -0.601 RESID 195 (E): CB 29.332 29.332 28.905 0.427 RESID 195 (E): H 8.864 8.864 9.182 -0.318 RESID 196 (A): N 118.940 118.940 122.419 -3.479 RESID 196 (A): HA 4.201 4.201 4.198 0.003 RESID 196 (A): C 179.426 179.426 179.506 -0.080 RESID 196 (A): CA 54.950 54.950 54.877 0.074 RESID 196 (A): CB 18.480 18.480 17.881 0.599 RESID 196 (A): H 8.404 8.404 8.378 0.026 RESID 197 (F): N 116.806 116.806 120.015 -3.209 RESID 197 (F): HA 3.838 3.838 4.063 -0.225 RESID 197 (F): C 175.888 175.888 176.508 -0.620 RESID 197 (F): CA 62.048 62.048 61.319 0.729 RESID 197 (F): CB 39.081 39.081 38.644 0.437 RESID 197 (F): H 7.453 7.453 7.779 -0.326 RESID 198 (W): N 120.786 120.786 118.159 2.627 RESID 198 (W): HA 3.784 3.784 3.980 -0.196 RESID 198 (W): C 178.610 178.610 178.447 0.163 RESID 198 (W): CA 60.153 60.153 60.134 0.019 RESID 198 (W): CB 28.547 28.547 29.154 -0.607 RESID 198 (W): H 6.921 6.921 7.706 -0.785 RESID 199 (D): N 121.745 121.745 121.750 -0.005 RESID 199 (D): HA 4.490 4.490 4.380 0.110 RESID 199 (D): C 179.369 179.369 178.365 1.004 RESID 199 (D): CA 57.548 57.548 57.409 0.139 RESID 199 (D): CB 39.900 39.900 40.919 -1.019 RESID 199 (D): H 8.493 8.493 8.349 0.144 RESID 200 (D): N 124.158 124.158 120.202 3.956 RESID 200 (D): HA 4.466 4.466 4.354 0.112 RESID 200 (D): C 179.427 179.427 178.397 1.030 RESID 200 (D): CA 57.096 57.096 57.734 -0.638 RESID 200 (D): CB 39.363 39.363 41.002 -1.639 RESID 200 (D): H 8.403 8.403 8.033 0.370 RESID 201 (L): N 123.911 123.911 120.964 2.947 RESID 201 (L): HA 3.651 3.651 3.863 -0.212 RESID 201 (L): C 178.012 178.012 178.486 -0.474 RESID 201 (L): CA 57.886 57.886 58.185 -0.299 RESID 201 (L): CB 40.601 40.601 41.122 -0.521 RESID 201 (L): H 8.608 8.608 8.118 0.490 RESID 202 (Q): N 120.272 120.272 118.842 1.430 RESID 202 (Q): HA 3.782 3.782 4.022 -0.240 RESID 202 (Q): C 177.675 177.675 178.519 -0.844 RESID 202 (Q): CA 60.157 60.157 58.944 1.213 RESID 202 (Q): CB 27.702 27.702 28.439 -0.737 RESID 202 (Q): H 8.456 8.456 8.363 0.093 RESID 203 (G): N 106.081 106.081 107.854 -1.773 RESID 203 (G): C 176.245 176.245 175.755 0.490 RESID 203 (G): CA 47.295 47.295 47.092 0.203 RESID 203 (G): H 8.066 8.066 8.232 -0.166 RESID 204 (F): N 123.222 123.222 123.726 -0.504 RESID 204 (F): HA 3.998 3.998 4.663 -0.665 RESID 204 (F): C 177.106 177.106 177.134 -0.028 RESID 204 (F): CA 61.095 61.095 59.916 1.179 RESID 204 (F): CB 37.828 37.828 39.460 -1.632 RESID 204 (F): H 7.828 7.828 8.194 -0.366 RESID 205 (L): N 119.090 119.090 119.820 -0.730 RESID 205 (L): HA 3.523 3.523 3.761 -0.238 RESID 205 (L): C 178.630 178.630 179.006 -0.376 RESID 205 (L): CA 57.777 57.777 57.994 -0.217 RESID 205 (L): CB 42.258 42.258 41.208 1.050 RESID 205 (L): H 8.492 8.492 8.155 0.337 RESID 206 (E): N 120.179 120.179 119.626 0.553 RESID 206 (E): HA 3.438 3.438 3.913 -0.475 RESID 206 (E): C 179.505 179.505 178.955 0.550 RESID 206 (E): CA 60.407 60.407 59.568 0.839 RESID 206 (E): CB 29.468 29.468 29.421 0.047 RESID 206 (E): H 8.858 8.858 8.308 0.550 RESID 207 (Q): N 117.361 117.361 118.115 -0.754 RESID 207 (Q): HA 3.983 3.983 4.006 -0.023 RESID 207 (Q): C 177.423 177.423 178.397 -0.974 RESID 207 (Q): CA 57.992 57.992 58.537 -0.545 RESID 207 (Q): CB 28.300 28.300 28.700 -0.400 RESID 207 (Q): H 7.494 7.494 7.674 -0.180 RESID 208 (R): N 117.763 117.763 118.533 -0.770 RESID 208 (R): HA 4.104 4.104 4.061 0.043 RESID 208 (R): C 177.763 177.763 177.973 -0.210 RESID 208 (R): CA 55.990 55.990 57.706 -1.716 RESID 208 (R): CB 30.365 30.365 30.027 0.338 RESID 208 (R): H 8.027 8.027 7.772 0.255 RESID 209 (L): N 116.108 116.108 118.810 -2.702 RESID 209 (L): HA 4.148 4.148 4.292 -0.144 RESID 209 (L): C 177.033 177.033 177.134 -0.101 RESID 209 (L): CA 55.218 55.218 55.277 -0.059 RESID 209 (L): CB 42.300 42.300 42.287 0.013 RESID 209 (L): H 8.429 8.429 7.868 0.561 RESID 210 (K): N 113.438 113.438 116.373 -2.935 RESID 210 (K): HA 3.899 3.899 4.052 -0.153 RESID 210 (K): C 174.906 174.906 175.268 -0.362 RESID 210 (K): CA 57.081 57.081 57.047 0.034 RESID 210 (K): CB 29.250 29.250 29.662 -0.412 RESID 210 (K): H 7.630 7.630 7.662 -0.032 RESID 211 (D): N 114.784 114.784 116.739 -1.955 RESID 211 (D): HA 4.727 4.727 4.739 -0.012 RESID 211 (D): C 175.488 175.488 176.021 -0.533 RESID 211 (D): CA 53.940 53.940 53.454 0.486 RESID 211 (D): CB 43.494 43.494 42.913 0.581 RESID 211 (D): H 6.476 6.476 7.559 -1.083 RESID 212 (Y): N 127.091 127.091 127.698 -0.607 RESID 212 (Y): HA 3.924 3.924 4.124 -0.200 RESID 212 (Y): C 177.196 177.196 176.234 0.962 RESID 212 (Y): CA 62.066 62.066 61.432 0.634 RESID 212 (Y): CB 38.357 38.357 38.647 -0.290 RESID 212 (Y): H 8.931 8.931 8.844 0.087 RESID 213 (D): N 120.430 120.430 118.652 1.778 RESID 213 (D): C 179.118 179.118 178.613 0.505 RESID 213 (D): CA 57.718 57.718 58.550 -0.832 RESID 213 (D): CB 40.674 40.674 40.265 0.409 RESID 213 (D): H 8.275 8.275 8.562 -0.287 RESID 214 (E): N 121.986 121.986 120.161 1.825 RESID 214 (E): HA 3.952 3.952 4.003 -0.051 RESID 214 (E): C 178.268 178.268 178.414 -0.146 RESID 214 (E): CA 58.672 58.672 59.043 -0.371 RESID 214 (E): CB 29.251 29.251 29.377 -0.126 RESID 214 (E): H 8.539 8.539 9.109 -0.570 RESID 215 (A): N 119.319 119.319 121.068 -1.749 RESID 215 (A): HA 3.685 3.685 3.871 -0.186 RESID 215 (A): C 178.254 178.254 179.261 -1.007 RESID 215 (A): CA 55.428 55.428 55.500 -0.072 RESID 215 (A): CB 19.084 19.084 18.300 0.784 RESID 215 (A): H 7.691 7.691 7.547 0.144 RESID 216 (N): N 115.688 115.688 115.832 -0.144 RESID 216 (N): HA 4.332 4.332 4.160 0.172 RESID 216 (N): C 176.476 176.476 177.501 -1.025 RESID 216 (N): CA 56.775 56.775 55.997 0.778 RESID 216 (N): CB 39.317 39.317 38.344 0.973 RESID 216 (N): H 8.034 8.034 8.091 -0.057 RESID 217 (K): N 118.661 118.661 120.626 -1.965 RESID 217 (K): HA 3.850 3.850 3.858 -0.008 RESID 217 (K): C 179.852 179.852 178.795 1.057 RESID 217 (K): CA 59.755 59.755 59.658 0.097 RESID 217 (K): CB 32.555 32.555 32.337 0.218 RESID 217 (K): H 7.934 7.934 7.939 -0.005 RESID 218 (L): N 118.895 118.895 118.994 -0.099 RESID 218 (L): HA 3.697 3.697 3.529 0.168 RESID 218 (L): C 176.847 176.847 178.230 -1.383 RESID 218 (L): CA 57.124 57.124 57.042 0.082 RESID 218 (L): CB 41.083 41.083 40.991 0.092 RESID 218 (L): H 7.999 7.999 8.027 -0.028 RESID 219 (R): N 119.713 119.713 120.293 -0.580 RESID 219 (R): HA 3.662 3.662 4.035 -0.373 RESID 219 (R): C 177.823 177.823 178.645 -0.822 RESID 219 (R): CA 61.192 61.192 59.756 1.436 RESID 219 (R): CB 28.612 28.612 30.108 -1.496 RESID 219 (R): H 8.146 8.146 7.844 0.302 RESID 220 (V): N 117.416 117.416 119.004 -1.588 RESID 220 (V): HA 3.520 3.520 3.527 -0.007 RESID 220 (V): C 178.255 178.255 177.749 0.506 RESID 220 (V): CA 66.770 66.770 66.182 0.588 RESID 220 (V): CB 31.935 31.935 31.747 0.188 RESID 220 (V): H 7.879 7.879 7.686 0.193 RESID 221 (L): N 121.380 121.380 121.341 0.039 RESID 221 (L): HA 4.170 4.170 3.985 0.185 RESID 221 (L): C 180.204 180.204 178.819 1.385 RESID 221 (L): CA 58.260 58.260 58.324 -0.064 RESID 221 (L): CB 42.872 42.872 41.732 1.140 RESID 221 (L): H 7.687 7.687 8.011 -0.324 RESID 222 (F): N 119.281 119.281 117.104 2.177 RESID 222 (F): HA 4.514 4.514 4.321 0.193 RESID 222 (F): C 177.336 177.336 178.371 -1.035 RESID 222 (F): CA 56.768 56.768 59.254 -2.486 RESID 222 (F): CB 36.123 36.123 37.756 -1.633 RESID 222 (F): H 9.175 9.175 8.471 0.704 RESID 223 (K): N 122.277 122.277 120.580 1.697 RESID 223 (K): HA 3.699 3.699 3.721 -0.022 RESID 223 (K): C 179.174 179.174 178.811 0.363 RESID 223 (K): CA 60.124 60.124 59.747 0.377 RESID 223 (K): CB 31.752 31.752 31.581 0.172 RESID 223 (K): H 8.557 8.557 7.729 0.828 RESID 224 (E): N 118.722 118.722 118.655 0.067 RESID 224 (E): HA 4.190 4.190 4.228 -0.038 RESID 224 (E): C 179.506 179.506 178.955 0.551 RESID 224 (E): CA 58.810 58.810 58.567 0.243 RESID 224 (E): CB 28.855 28.855 29.174 -0.319 RESID 224 (E): H 8.197 8.197 8.015 0.182 RESID 225 (A): N 123.537 123.537 123.041 0.496 RESID 225 (A): HA 4.314 4.314 4.214 0.100 RESID 225 (A): C 180.478 180.478 179.563 0.915 RESID 225 (A): CA 54.969 54.969 54.989 -0.020 RESID 225 (A): CB 18.576 18.576 18.369 0.207 RESID 225 (A): H 8.380 8.380 8.137 0.243 RESID 226 (W): N 119.643 119.643 120.229 -0.586 RESID 226 (W): HA 4.375 4.375 4.370 0.005 RESID 226 (W): C 178.881 178.881 179.058 -0.177 RESID 226 (W): CA 62.224 62.224 60.883 1.341 RESID 226 (W): CB 28.559 28.559 29.819 -1.260 RESID 226 (W): H 8.875 8.875 8.461 0.414 RESID 227 (R): N 120.930 120.930 118.701 2.229 RESID 227 (R): HA 3.274 3.274 3.893 -0.619 RESID 227 (R): C 177.890 177.890 179.033 -1.143 RESID 227 (R): CA 58.887 58.887 58.386 0.501 RESID 227 (R): CB 30.018 30.018 29.205 0.813 RESID 227 (R): H 9.063 9.063 8.257 0.806 RESID 228 (S): N 111.563 111.563 113.467 -1.904 RESID 228 (S): HA 4.387 4.387 4.396 -0.009 RESID 228 (S): C 174.378 174.378 175.275 -0.897 RESID 228 (S): CA 59.594 59.594 59.592 0.002 RESID 228 (S): CB 63.658 63.658 62.633 1.024 RESID 228 (S): H 7.864 7.864 7.940 -0.076 RESID 229 (S): N 116.808 116.808 115.162 1.646 RESID 229 (S): HA 4.378 4.378 4.240 0.138 RESID 229 (S): C 172.903 172.903 173.616 -0.713 RESID 229 (S): CA 59.516 59.516 59.109 0.407 RESID 229 (S): CB 64.567 64.567 63.317 1.250 RESID 229 (S): H 7.665 7.665 7.348 0.317 N HA C CA CB H RESID 188 (G): -0.930 ----- -0.221 0.973 ----- 0.803 RESID 189 (E): 0.215 0.259 -1.332 -2.522 0.876 -0.473 RESID 190 (S): 0.477 0.135 ----- -2.683 0.853 -0.008 RESID 191 (V): 4.627 -0.130 1.107 0.417 0.291 0.665 RESID 192 (V): 0.732 0.292 -2.912 -0.426 1.470 0.605 RESID 193 (A): -1.446 0.203 1.896 0.471 -0.065 -0.300 RESID 194 (T): -0.732 -0.009 -1.174 0.520 0.472 0.512 RESID 195 (E): -1.803 0.196 0.477 -0.601 0.427 -0.318 RESID 196 (A): -3.479 0.003 -0.080 0.074 0.599 0.026 RESID 197 (F): -3.209 -0.225 -0.620 0.729 0.437 -0.326 RESID 198 (W): 2.627 -0.196 0.163 0.019 -0.607 -0.785 RESID 199 (D): -0.005 0.110 1.004 0.139 -1.019 0.144 RESID 200 (D): 3.956 0.112 1.030 -0.638 -1.639 0.370 RESID 201 (L): 2.947 -0.212 -0.474 -0.299 -0.521 0.490 RESID 202 (Q): 1.430 -0.240 -0.844 1.213 -0.737 0.093 RESID 203 (G): -1.773 ----- 0.490 0.203 ----- -0.166 RESID 204 (F): -0.504 -0.665 -0.028 1.179 -1.632 -0.366 RESID 205 (L): -0.730 -0.238 -0.376 -0.217 1.050 0.337 RESID 206 (E): 0.553 -0.475 0.550 0.839 0.047 0.550 RESID 207 (Q): -0.754 -0.023 -0.974 -0.545 -0.400 -0.180 RESID 208 (R): -0.770 0.043 -0.210 -1.716 0.338 0.255 RESID 209 (L): -2.702 -0.144 -0.101 -0.059 0.013 0.561 RESID 210 (K): -2.935 -0.153 -0.362 0.034 -0.412 -0.032 RESID 211 (D): -1.955 -0.012 -0.533 0.486 0.581 -1.083 RESID 212 (Y): -0.607 -0.200 0.962 0.634 -0.290 0.087 RESID 213 (D): 1.778 ----- 0.505 -0.832 0.409 -0.287 RESID 214 (E): 1.825 -0.051 -0.146 -0.371 -0.126 -0.570 RESID 215 (A): -1.749 -0.186 -1.007 -0.072 0.784 0.144 RESID 216 (N): -0.144 0.172 -1.025 0.778 0.973 -0.057 RESID 217 (K): -1.965 -0.008 1.057 0.097 0.218 -0.005 RESID 218 (L): -0.099 0.168 -1.383 0.082 0.092 -0.028 RESID 219 (R): -0.580 -0.373 -0.822 1.436 -1.496 0.302 RESID 220 (V): -1.588 -0.007 0.506 0.588 0.188 0.193 RESID 221 (L): 0.039 0.185 1.385 -0.064 1.140 -0.324 RESID 222 (F): 2.177 0.193 -1.035 -2.486 -1.633 0.704 RESID 223 (K): 1.697 -0.022 0.363 0.377 0.172 0.828 RESID 224 (E): 0.067 -0.038 0.551 0.243 -0.319 0.182 RESID 225 (A): 0.496 0.100 0.915 -0.020 0.207 0.243 RESID 226 (W): -0.586 0.005 -0.177 1.341 -1.260 0.414 RESID 227 (R): 2.229 -0.619 -1.143 0.501 0.813 0.806 RESID 228 (S): -1.904 -0.009 -0.897 0.002 1.024 -0.076 RESID 229 (S): 1.646 0.138 -0.713 0.407 1.250 0.317 DATA CS_STAT_INFO N RMS: 1.848 ppm Count: 43 Average Difference: 0.102 +/- 1.867 ppm DATA CS_STAT_INFO HA RMS: 0.222 ppm Count: 42 Average Difference: 0.040 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 0.933 ppm Count: 42 Average Difference: 0.124 +/- 0.936 ppm DATA CS_STAT_INFO CA RMS: 0.926 ppm Count: 43 Average Difference: 0.002 +/- 0.937 ppm DATA CS_STAT_INFO CB RMS: 0.823 ppm Count: 41 Average Difference: -0.079 +/- 0.829 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 43 Average Difference: -0.102 +/- 0.433 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 114.065 1.921 RESID 187 (S): HA 4.496 4.496 4.173 0.323 RESID 187 (S): C 175.378 175.378 175.444 -0.066 RESID 187 (S): CA 58.342 58.342 59.105 -0.763 RESID 187 (S): CB 64.043 64.043 63.990 0.053 RESID 187 (S): H 8.547 8.547 8.244 0.303 RESID 188 (G): N 110.540 110.540 109.053 1.487 RESID 188 (G): C 174.392 174.392 173.554 0.838 RESID 188 (G): CA 45.404 45.404 45.355 0.049 RESID 188 (G): H 8.612 8.612 8.714 -0.102 RESID 189 (E): N 120.765 120.765 119.201 1.564 RESID 189 (E): HA 4.273 4.273 4.401 -0.128 RESID 189 (E): C 176.697 176.697 176.726 -0.029 RESID 189 (E): CA 56.837 56.837 57.434 -0.597 RESID 189 (E): CB 30.302 30.302 30.017 0.284 RESID 189 (E): H 8.263 8.263 7.963 0.300 RESID 190 (S): N 116.296 116.296 117.508 -1.212 RESID 190 (S): HA 4.399 4.399 4.273 0.126 RESID 190 (S): CA 58.438 58.438 61.729 -3.291 RESID 190 (S): CB 63.527 63.527 62.920 0.607 RESID 190 (S): H 8.238 8.238 8.465 -0.227 RESID 191 (V): N 124.876 124.876 121.543 3.333 RESID 191 (V): HA 3.806 3.806 3.826 -0.020 RESID 191 (V): C 177.718 177.718 176.377 1.341 RESID 191 (V): CA 65.133 65.133 64.996 0.137 RESID 191 (V): CB 32.017 32.017 31.921 0.096 RESID 191 (V): H 8.439 8.439 7.543 0.896 RESID 192 (V): N 120.637 120.637 119.196 1.441 RESID 192 (V): HA 2.540 2.540 1.917 0.623 RESID 192 (V): C 173.392 173.392 175.522 -2.130 RESID 192 (V): CA 63.527 63.527 64.627 -1.100 RESID 192 (V): CB 31.046 31.046 30.024 1.022 RESID 192 (V): H 7.720 7.720 7.850 -0.130 RESID 193 (A): N 117.049 117.049 118.045 -0.996 RESID 193 (A): HA 4.541 4.541 4.578 -0.037 RESID 193 (A): C 178.868 178.868 177.012 1.856 RESID 193 (A): CA 52.428 52.428 52.247 0.181 RESID 193 (A): CB 19.184 19.184 18.536 0.648 RESID 193 (A): H 7.074 7.074 7.372 -0.298 RESID 194 (T): N 110.322 110.322 111.146 -0.824 RESID 194 (T): HA 4.632 4.632 4.703 -0.071 RESID 194 (T): C 174.693 174.693 175.870 -1.177 RESID 194 (T): CA 60.809 60.809 60.308 0.501 RESID 194 (T): CB 71.991 71.991 71.645 0.346 RESID 194 (T): H 7.877 7.877 7.365 0.512 RESID 195 (E): N 122.948 122.948 123.657 -0.709 RESID 195 (E): HA 4.424 4.424 4.144 0.280 RESID 195 (E): C 179.025 179.025 178.605 0.420 RESID 195 (E): CA 59.082 59.082 59.975 -0.893 RESID 195 (E): CB 29.332 29.332 29.239 0.093 RESID 195 (E): H 8.864 8.864 9.152 -0.288 RESID 196 (A): N 118.940 118.940 122.510 -3.570 RESID 196 (A): HA 4.201 4.201 4.192 0.009 RESID 196 (A): C 179.426 179.426 179.312 0.114 RESID 196 (A): CA 54.950 54.950 54.810 0.140 RESID 196 (A): CB 18.480 18.480 17.943 0.537 RESID 196 (A): H 8.404 8.404 8.294 0.110 RESID 197 (F): N 116.806 116.806 119.951 -3.145 RESID 197 (F): HA 3.838 3.838 4.020 -0.182 RESID 197 (F): C 175.888 175.888 176.466 -0.578 RESID 197 (F): CA 62.048 62.048 61.732 0.316 RESID 197 (F): CB 39.081 39.081 38.760 0.321 RESID 197 (F): H 7.453 7.453 7.732 -0.279 RESID 198 (W): N 120.786 120.786 118.028 2.758 RESID 198 (W): HA 3.784 3.784 4.169 -0.385 RESID 198 (W): C 178.610 178.610 178.495 0.115 RESID 198 (W): CA 60.153 60.153 60.033 0.120 RESID 198 (W): CB 28.547 28.547 29.222 -0.675 RESID 198 (W): H 6.921 6.921 7.651 -0.730 RESID 199 (D): N 121.745 121.745 121.803 -0.058 RESID 199 (D): HA 4.490 4.490 4.378 0.112 RESID 199 (D): C 179.369 179.369 178.402 0.967 RESID 199 (D): CA 57.548 57.548 57.584 -0.036 RESID 199 (D): CB 39.900 39.900 40.881 -0.981 RESID 199 (D): H 8.493 8.493 8.391 0.102 RESID 200 (D): N 124.158 124.158 119.904 4.254 RESID 200 (D): HA 4.466 4.466 4.431 0.035 RESID 200 (D): C 179.427 179.427 178.410 1.017 RESID 200 (D): CA 57.096 57.096 57.377 -0.281 RESID 200 (D): CB 39.363 39.363 41.058 -1.695 RESID 200 (D): H 8.403 8.403 7.959 0.444 RESID 201 (L): N 123.911 123.911 121.289 2.622 RESID 201 (L): HA 3.651 3.651 3.867 -0.216 RESID 201 (L): C 178.012 178.012 178.529 -0.517 RESID 201 (L): CA 57.886 57.886 58.292 -0.406 RESID 201 (L): CB 40.601 40.601 41.249 -0.648 RESID 201 (L): H 8.608 8.608 8.161 0.447 RESID 202 (Q): N 120.272 120.272 118.685 1.587 RESID 202 (Q): HA 3.782 3.782 4.106 -0.324 RESID 202 (Q): C 177.675 177.675 178.511 -0.836 RESID 202 (Q): CA 60.157 60.157 58.923 1.234 RESID 202 (Q): CB 27.702 27.702 28.509 -0.807 RESID 202 (Q): H 8.456 8.456 8.434 0.022 RESID 203 (G): N 106.081 106.081 108.160 -2.079 RESID 203 (G): C 176.245 176.245 175.699 0.546 RESID 203 (G): CA 47.295 47.295 47.112 0.183 RESID 203 (G): H 8.066 8.066 8.147 -0.081 RESID 204 (F): N 123.222 123.222 123.648 -0.426 RESID 204 (F): HA 3.998 3.998 4.378 -0.380 RESID 204 (F): C 177.106 177.106 177.009 0.097 RESID 204 (F): CA 61.095 61.095 60.214 0.881 RESID 204 (F): CB 37.828 37.828 39.463 -1.635 RESID 204 (F): H 7.828 7.828 8.352 -0.524 RESID 205 (L): N 119.090 119.090 119.961 -0.871 RESID 205 (L): HA 3.523 3.523 3.807 -0.284 RESID 205 (L): C 178.630 178.630 179.014 -0.384 RESID 205 (L): CA 57.777 57.777 57.927 -0.150 RESID 205 (L): CB 42.258 42.258 41.157 1.101 RESID 205 (L): H 8.492 8.492 7.980 0.512 RESID 206 (E): N 120.179 120.179 119.815 0.364 RESID 206 (E): HA 3.438 3.438 3.924 -0.486 RESID 206 (E): C 179.505 179.505 179.085 0.420 RESID 206 (E): CA 60.407 60.407 59.701 0.706 RESID 206 (E): CB 29.468 29.468 29.477 -0.009 RESID 206 (E): H 8.858 8.858 8.376 0.482 RESID 207 (Q): N 117.361 117.361 117.701 -0.340 RESID 207 (Q): HA 3.983 3.983 4.035 -0.052 RESID 207 (Q): C 177.423 177.423 178.369 -0.946 RESID 207 (Q): CA 57.992 57.992 58.445 -0.453 RESID 207 (Q): CB 28.300 28.300 28.743 -0.443 RESID 207 (Q): H 7.494 7.494 7.843 -0.349 RESID 208 (R): N 117.763 117.763 119.046 -1.283 RESID 208 (R): HA 4.104 4.104 4.051 0.053 RESID 208 (R): C 177.763 177.763 177.972 -0.209 RESID 208 (R): CA 55.990 55.990 57.865 -1.875 RESID 208 (R): CB 30.365 30.365 30.040 0.325 RESID 208 (R): H 8.027 8.027 7.784 0.243 RESID 209 (L): N 116.108 116.108 118.764 -2.656 RESID 209 (L): HA 4.148 4.148 4.270 -0.122 RESID 209 (L): C 177.033 177.033 177.158 -0.125 RESID 209 (L): CA 55.218 55.218 55.535 -0.317 RESID 209 (L): CB 42.300 42.300 42.387 -0.087 RESID 209 (L): H 8.429 8.429 7.911 0.518 RESID 210 (K): N 113.438 113.438 116.948 -3.510 RESID 210 (K): HA 3.899 3.899 4.071 -0.172 RESID 210 (K): C 174.906 174.906 175.138 -0.232 RESID 210 (K): CA 57.081 57.081 57.099 -0.018 RESID 210 (K): CB 29.250 29.250 29.376 -0.126 RESID 210 (K): H 7.630 7.630 7.747 -0.117 RESID 211 (D): N 114.784 114.784 117.990 -3.206 RESID 211 (D): HA 4.727 4.727 4.759 -0.032 RESID 211 (D): C 175.488 175.488 175.846 -0.358 RESID 211 (D): CA 53.940 53.940 53.316 0.625 RESID 211 (D): CB 43.494 43.494 42.579 0.915 RESID 211 (D): H 6.476 6.476 7.598 -1.122 RESID 212 (Y): N 127.091 127.091 127.472 -0.381 RESID 212 (Y): HA 3.924 3.924 4.173 -0.249 RESID 212 (Y): C 177.196 177.196 176.332 0.864 RESID 212 (Y): CA 62.066 62.066 61.153 0.913 RESID 212 (Y): CB 38.357 38.357 38.846 -0.489 RESID 212 (Y): H 8.931 8.931 8.879 0.052 RESID 213 (D): N 120.430 120.430 119.423 1.007 RESID 213 (D): C 179.118 179.118 178.498 0.620 RESID 213 (D): CA 57.718 57.718 58.061 -0.343 RESID 213 (D): CB 40.674 40.674 40.367 0.307 RESID 213 (D): H 8.275 8.275 8.114 0.161 RESID 214 (E): N 121.986 121.986 119.942 2.044 RESID 214 (E): HA 3.952 3.952 4.089 -0.137 RESID 214 (E): C 178.268 178.268 178.424 -0.156 RESID 214 (E): CA 58.672 58.672 58.556 0.116 RESID 214 (E): CB 29.251 29.251 29.301 -0.050 RESID 214 (E): H 8.539 8.539 9.081 -0.542 RESID 215 (A): N 119.319 119.319 121.687 -2.368 RESID 215 (A): HA 3.685 3.685 3.891 -0.206 RESID 215 (A): C 178.254 178.254 178.982 -0.728 RESID 215 (A): CA 55.428 55.428 55.553 -0.124 RESID 215 (A): CB 19.084 19.084 18.240 0.844 RESID 215 (A): H 7.691 7.691 7.738 -0.047 RESID 216 (N): N 115.688 115.688 116.219 -0.531 RESID 216 (N): HA 4.332 4.332 4.181 0.151 RESID 216 (N): C 176.476 176.476 177.252 -0.776 RESID 216 (N): CA 56.775 56.775 56.091 0.684 RESID 216 (N): CB 39.317 39.317 38.329 0.988 RESID 216 (N): H 8.034 8.034 7.926 0.108 RESID 217 (K): N 118.661 118.661 120.405 -1.744 RESID 217 (K): HA 3.850 3.850 3.885 -0.035 RESID 217 (K): C 179.852 179.852 178.999 0.853 RESID 217 (K): CA 59.755 59.755 59.490 0.265 RESID 217 (K): CB 32.555 32.555 32.294 0.261 RESID 217 (K): H 7.934 7.934 7.958 -0.024 RESID 218 (L): N 118.895 118.895 119.105 -0.210 RESID 218 (L): HA 3.697 3.697 3.556 0.141 RESID 218 (L): C 176.847 176.847 177.995 -1.148 RESID 218 (L): CA 57.124 57.124 57.501 -0.376 RESID 218 (L): CB 41.083 41.083 41.218 -0.135 RESID 218 (L): H 7.999 7.999 8.137 -0.138 RESID 219 (R): N 119.713 119.713 120.261 -0.548 RESID 219 (R): HA 3.662 3.662 4.042 -0.380 RESID 219 (R): C 177.823 177.823 178.672 -0.849 RESID 219 (R): CA 61.192 61.192 59.741 1.451 RESID 219 (R): CB 28.612 28.612 30.137 -1.525 RESID 219 (R): H 8.146 8.146 7.778 0.368 RESID 220 (V): N 117.416 117.416 118.968 -1.552 RESID 220 (V): HA 3.520 3.520 3.547 -0.027 RESID 220 (V): C 178.255 178.255 177.654 0.601 RESID 220 (V): CA 66.770 66.770 66.195 0.575 RESID 220 (V): CB 31.935 31.935 31.704 0.231 RESID 220 (V): H 7.879 7.879 7.918 -0.039 RESID 221 (L): N 121.380 121.380 121.722 -0.342 RESID 221 (L): HA 4.170 4.170 3.943 0.227 RESID 221 (L): C 180.204 180.204 178.767 1.437 RESID 221 (L): CA 58.260 58.260 58.392 -0.132 RESID 221 (L): CB 42.872 42.872 41.771 1.101 RESID 221 (L): H 7.687 7.687 7.887 -0.200 RESID 222 (F): N 119.281 119.281 116.824 2.457 RESID 222 (F): HA 4.514 4.514 4.340 0.174 RESID 222 (F): C 177.336 177.336 178.384 -1.048 RESID 222 (F): CA 56.768 56.768 59.125 -2.357 RESID 222 (F): CB 36.123 36.123 37.815 -1.692 RESID 222 (F): H 9.175 9.175 8.390 0.785 RESID 223 (K): N 122.277 122.277 120.876 1.401 RESID 223 (K): HA 3.699 3.699 3.610 0.089 RESID 223 (K): C 179.174 179.174 178.730 0.444 RESID 223 (K): CA 60.124 60.124 59.816 0.309 RESID 223 (K): CB 31.752 31.752 31.639 0.113 RESID 223 (K): H 8.557 8.557 7.882 0.675 RESID 224 (E): N 118.722 118.722 118.667 0.055 RESID 224 (E): HA 4.190 4.190 4.167 0.023 RESID 224 (E): C 179.506 179.506 178.947 0.559 RESID 224 (E): CA 58.810 58.810 58.843 -0.033 RESID 224 (E): CB 28.855 28.855 29.201 -0.346 RESID 224 (E): H 8.197 8.197 8.115 0.082 RESID 225 (A): N 123.537 123.537 122.938 0.599 RESID 225 (A): HA 4.314 4.314 4.205 0.109 RESID 225 (A): C 180.478 180.478 179.618 0.860 RESID 225 (A): CA 54.969 54.969 55.116 -0.147 RESID 225 (A): CB 18.576 18.576 18.287 0.289 RESID 225 (A): H 8.380 8.380 8.046 0.334 RESID 226 (W): N 119.643 119.643 120.570 -0.927 RESID 226 (W): HA 4.375 4.375 4.402 -0.027 RESID 226 (W): C 178.881 178.881 178.594 0.287 RESID 226 (W): CA 62.224 62.224 60.245 1.979 RESID 226 (W): CB 28.559 28.559 29.787 -1.228 RESID 226 (W): H 8.875 8.875 8.460 0.414 RESID 227 (R): N 120.930 120.930 118.844 2.086 RESID 227 (R): HA 3.274 3.274 3.786 -0.512 RESID 227 (R): C 177.890 177.890 179.045 -1.155 RESID 227 (R): CA 58.887 58.887 57.924 0.963 RESID 227 (R): CB 30.018 30.018 29.061 0.957 RESID 227 (R): H 9.063 9.063 8.347 0.716 RESID 228 (S): N 111.563 111.563 114.548 -2.985 RESID 228 (S): HA 4.387 4.387 4.419 -0.032 RESID 228 (S): C 174.378 174.378 175.103 -0.725 RESID 228 (S): CA 59.594 59.594 59.875 -0.281 RESID 228 (S): CB 63.658 63.658 62.525 1.133 RESID 228 (S): H 7.864 7.864 8.016 -0.152 RESID 229 (S): N 116.808 116.808 115.678 1.130 RESID 229 (S): HA 4.378 4.378 4.311 0.067 RESID 229 (S): C 172.903 172.903 173.883 -0.980 RESID 229 (S): CA 59.516 59.516 59.336 0.180 RESID 229 (S): CB 64.567 64.567 63.345 1.222 RESID 229 (S): H 7.665 7.665 7.287 0.378 N HA C CA CB H RESID 188 (G): 1.487 ----- 0.838 0.049 ----- -0.102 RESID 189 (E): 1.564 -0.128 -0.029 -0.597 0.284 0.300 RESID 190 (S): -1.212 0.126 ----- -3.291 0.607 -0.227 RESID 191 (V): 3.333 -0.020 1.341 0.137 0.096 0.896 RESID 192 (V): 1.441 0.623 -2.130 -1.100 1.022 -0.130 RESID 193 (A): -0.996 -0.037 1.856 0.181 0.648 -0.298 RESID 194 (T): -0.824 -0.071 -1.177 0.501 0.346 0.512 RESID 195 (E): -0.709 0.280 0.420 -0.893 0.093 -0.288 RESID 196 (A): -3.570 0.009 0.114 0.140 0.537 0.110 RESID 197 (F): -3.145 -0.182 -0.578 0.316 0.321 -0.279 RESID 198 (W): 2.758 -0.385 0.115 0.120 -0.675 -0.730 RESID 199 (D): -0.058 0.112 0.967 -0.036 -0.981 0.102 RESID 200 (D): 4.254 0.035 1.017 -0.281 -1.695 0.444 RESID 201 (L): 2.622 -0.216 -0.517 -0.406 -0.648 0.447 RESID 202 (Q): 1.587 -0.324 -0.836 1.234 -0.807 0.022 RESID 203 (G): -2.079 ----- 0.546 0.183 ----- -0.081 RESID 204 (F): -0.426 -0.380 0.097 0.881 -1.635 -0.524 RESID 205 (L): -0.871 -0.284 -0.384 -0.150 1.101 0.512 RESID 206 (E): 0.364 -0.486 0.420 0.706 -0.009 0.482 RESID 207 (Q): -0.340 -0.052 -0.946 -0.453 -0.443 -0.349 RESID 208 (R): -1.283 0.053 -0.209 -1.875 0.325 0.243 RESID 209 (L): -2.656 -0.122 -0.125 -0.317 -0.087 0.518 RESID 210 (K): -3.510 -0.172 -0.232 -0.018 -0.126 -0.117 RESID 211 (D): -3.206 -0.032 -0.358 0.625 0.915 -1.122 RESID 212 (Y): -0.381 -0.249 0.864 0.913 -0.489 0.052 RESID 213 (D): 1.007 ----- 0.620 -0.343 0.307 0.161 RESID 214 (E): 2.044 -0.137 -0.156 0.116 -0.050 -0.542 RESID 215 (A): -2.368 -0.206 -0.728 -0.124 0.844 -0.047 RESID 216 (N): -0.531 0.151 -0.776 0.684 0.988 0.108 RESID 217 (K): -1.744 -0.035 0.853 0.265 0.261 -0.024 RESID 218 (L): -0.210 0.141 -1.148 -0.376 -0.135 -0.138 RESID 219 (R): -0.548 -0.380 -0.849 1.451 -1.525 0.368 RESID 220 (V): -1.552 -0.027 0.601 0.575 0.231 -0.039 RESID 221 (L): -0.342 0.227 1.437 -0.132 1.101 -0.200 RESID 222 (F): 2.457 0.174 -1.048 -2.357 -1.692 0.785 RESID 223 (K): 1.401 0.089 0.444 0.309 0.113 0.675 RESID 224 (E): 0.055 0.023 0.559 -0.033 -0.346 0.082 RESID 225 (A): 0.599 0.109 0.860 -0.147 0.289 0.334 RESID 226 (W): -0.927 -0.027 0.287 1.979 -1.228 0.414 RESID 227 (R): 2.086 -0.512 -1.155 0.963 0.957 0.716 RESID 228 (S): -2.985 -0.032 -0.725 -0.281 1.133 -0.152 RESID 229 (S): 1.130 0.067 -0.980 0.180 1.222 0.378 DATA CS_STAT_INFO N RMS: 1.933 ppm Count: 43 Average Difference: 0.101 +/- 1.953 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 42 Average Difference: 0.044 +/- 0.225 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 42 Average Difference: 0.021 +/- 0.853 ppm DATA CS_STAT_INFO CA RMS: 0.918 ppm Count: 43 Average Difference: 0.034 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 0.809 ppm Count: 41 Average Difference: -0.030 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.420 ppm Count: 43 Average Difference: -0.083 +/- 0.417 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 119.394 -3.408 RESID 187 (S): HA 4.496 4.496 4.599 -0.103 RESID 187 (S): C 175.378 175.378 175.364 0.014 RESID 187 (S): CA 58.342 58.342 57.091 1.251 RESID 187 (S): CB 64.043 64.043 62.018 2.025 RESID 187 (S): H 8.547 8.547 8.546 0.001 RESID 188 (G): N 110.540 110.540 114.171 -3.631 RESID 188 (G): C 174.392 174.392 175.080 -0.688 RESID 188 (G): CA 45.404 45.404 45.886 -0.482 RESID 188 (G): H 8.612 8.612 8.009 0.603 RESID 189 (E): N 120.765 120.765 123.112 -2.347 RESID 189 (E): HA 4.273 4.273 4.048 0.225 RESID 189 (E): C 176.697 176.697 178.364 -1.667 RESID 189 (E): CA 56.837 56.837 58.739 -1.903 RESID 189 (E): CB 30.302 30.302 29.765 0.537 RESID 189 (E): H 8.263 8.263 8.174 0.089 RESID 190 (S): N 116.296 116.296 114.486 1.810 RESID 190 (S): HA 4.399 4.399 4.280 0.119 RESID 190 (S): CA 58.438 58.438 61.019 -2.581 RESID 190 (S): CB 63.527 63.527 62.969 0.558 RESID 190 (S): H 8.238 8.238 8.054 0.184 RESID 191 (V): N 124.876 124.876 120.811 4.065 RESID 191 (V): HA 3.806 3.806 3.962 -0.156 RESID 191 (V): C 177.718 177.718 176.798 0.920 RESID 191 (V): CA 65.133 65.133 64.249 0.884 RESID 191 (V): CB 32.017 32.017 32.249 -0.232 RESID 191 (V): H 8.439 8.439 7.375 1.064 RESID 192 (V): N 120.637 120.637 119.343 1.294 RESID 192 (V): HA 2.540 2.540 1.870 0.670 RESID 192 (V): C 173.392 173.392 175.727 -2.335 RESID 192 (V): CA 63.527 63.527 64.414 -0.887 RESID 192 (V): CB 31.046 31.046 30.592 0.454 RESID 192 (V): H 7.720 7.720 6.915 0.805 RESID 193 (A): N 117.049 117.049 118.120 -1.071 RESID 193 (A): HA 4.541 4.541 4.326 0.215 RESID 193 (A): C 178.868 178.868 177.103 1.765 RESID 193 (A): CA 52.428 52.428 52.262 0.166 RESID 193 (A): CB 19.184 19.184 18.495 0.689 RESID 193 (A): H 7.074 7.074 7.314 -0.240 RESID 194 (T): N 110.322 110.322 110.747 -0.425 RESID 194 (T): HA 4.632 4.632 4.676 -0.044 RESID 194 (T): C 174.693 174.693 175.847 -1.154 RESID 194 (T): CA 60.809 60.809 60.268 0.541 RESID 194 (T): CB 71.991 71.991 71.622 0.369 RESID 194 (T): H 7.877 7.877 7.261 0.616 RESID 195 (E): N 122.948 122.948 123.459 -0.511 RESID 195 (E): HA 4.424 4.424 4.125 0.299 RESID 195 (E): C 179.025 179.025 178.663 0.362 RESID 195 (E): CA 59.082 59.082 60.040 -0.958 RESID 195 (E): CB 29.332 29.332 29.304 0.028 RESID 195 (E): H 8.864 8.864 9.138 -0.274 RESID 196 (A): N 118.940 118.940 122.293 -3.353 RESID 196 (A): HA 4.201 4.201 4.200 0.001 RESID 196 (A): C 179.426 179.426 179.309 0.117 RESID 196 (A): CA 54.950 54.950 54.772 0.178 RESID 196 (A): CB 18.480 18.480 17.940 0.540 RESID 196 (A): H 8.404 8.404 8.325 0.079 RESID 197 (F): N 116.806 116.806 120.044 -3.238 RESID 197 (F): HA 3.838 3.838 4.019 -0.181 RESID 197 (F): C 175.888 175.888 176.468 -0.580 RESID 197 (F): CA 62.048 62.048 61.804 0.244 RESID 197 (F): CB 39.081 39.081 38.761 0.320 RESID 197 (F): H 7.453 7.453 7.685 -0.232 RESID 198 (W): N 120.786 120.786 118.059 2.727 RESID 198 (W): HA 3.784 3.784 4.202 -0.418 RESID 198 (W): C 178.610 178.610 178.503 0.107 RESID 198 (W): CA 60.153 60.153 60.150 0.003 RESID 198 (W): CB 28.547 28.547 29.228 -0.681 RESID 198 (W): H 6.921 6.921 7.660 -0.739 RESID 199 (D): N 121.745 121.745 121.796 -0.051 RESID 199 (D): HA 4.490 4.490 4.382 0.108 RESID 199 (D): C 179.369 179.369 178.389 0.980 RESID 199 (D): CA 57.548 57.548 57.558 -0.010 RESID 199 (D): CB 39.900 39.900 40.934 -1.034 RESID 199 (D): H 8.493 8.493 8.398 0.095 RESID 200 (D): N 124.158 124.158 120.036 4.122 RESID 200 (D): HA 4.466 4.466 4.397 0.069 RESID 200 (D): C 179.427 179.427 178.376 1.051 RESID 200 (D): CA 57.096 57.096 57.630 -0.534 RESID 200 (D): CB 39.363 39.363 41.102 -1.740 RESID 200 (D): H 8.403 8.403 8.084 0.319 RESID 201 (L): N 123.911 123.911 121.237 2.674 RESID 201 (L): HA 3.651 3.651 3.890 -0.239 RESID 201 (L): C 178.012 178.012 178.568 -0.556 RESID 201 (L): CA 57.886 57.886 58.263 -0.377 RESID 201 (L): CB 40.601 40.601 41.279 -0.678 RESID 201 (L): H 8.608 8.608 8.169 0.439 RESID 202 (Q): N 120.272 120.272 118.736 1.536 RESID 202 (Q): HA 3.782 3.782 4.098 -0.316 RESID 202 (Q): C 177.675 177.675 178.532 -0.857 RESID 202 (Q): CA 60.157 60.157 58.959 1.198 RESID 202 (Q): CB 27.702 27.702 28.504 -0.802 RESID 202 (Q): H 8.456 8.456 8.468 -0.012 RESID 203 (G): N 106.081 106.081 108.164 -2.083 RESID 203 (G): C 176.245 176.245 175.726 0.519 RESID 203 (G): CA 47.295 47.295 47.110 0.185 RESID 203 (G): H 8.066 8.066 8.186 -0.120 RESID 204 (F): N 123.222 123.222 123.691 -0.469 RESID 204 (F): HA 3.998 3.998 4.580 -0.582 RESID 204 (F): C 177.106 177.106 177.113 -0.007 RESID 204 (F): CA 61.095 61.095 60.034 1.061 RESID 204 (F): CB 37.828 37.828 39.466 -1.638 RESID 204 (F): H 7.828 7.828 8.370 -0.542 RESID 205 (L): N 119.090 119.090 119.953 -0.863 RESID 205 (L): HA 3.523 3.523 3.777 -0.254 RESID 205 (L): C 178.630 178.630 179.009 -0.379 RESID 205 (L): CA 57.777 57.777 57.975 -0.198 RESID 205 (L): CB 42.258 42.258 41.162 1.096 RESID 205 (L): H 8.492 8.492 8.026 0.466 RESID 206 (E): N 120.179 120.179 119.707 0.472 RESID 206 (E): HA 3.438 3.438 3.941 -0.503 RESID 206 (E): C 179.505 179.505 179.067 0.438 RESID 206 (E): CA 60.407 60.407 59.587 0.820 RESID 206 (E): CB 29.468 29.468 29.472 -0.004 RESID 206 (E): H 8.858 8.858 8.342 0.516 RESID 207 (Q): N 117.361 117.361 118.012 -0.651 RESID 207 (Q): HA 3.983 3.983 3.979 0.004 RESID 207 (Q): C 177.423 177.423 178.152 -0.729 RESID 207 (Q): CA 57.992 57.992 58.398 -0.406 RESID 207 (Q): CB 28.300 28.300 28.801 -0.501 RESID 207 (Q): H 7.494 7.494 7.963 -0.469 RESID 208 (R): N 117.763 117.763 118.128 -0.365 RESID 208 (R): HA 4.104 4.104 4.068 0.036 RESID 208 (R): C 177.763 177.763 178.014 -0.251 RESID 208 (R): CA 55.990 55.990 57.673 -1.683 RESID 208 (R): CB 30.365 30.365 30.024 0.341 RESID 208 (R): H 8.027 8.027 7.688 0.339 RESID 209 (L): N 116.108 116.108 119.204 -3.096 RESID 209 (L): HA 4.148 4.148 4.291 -0.143 RESID 209 (L): C 177.033 177.033 176.788 0.245 RESID 209 (L): CA 55.218 55.218 55.149 0.069 RESID 209 (L): CB 42.300 42.300 42.351 -0.051 RESID 209 (L): H 8.429 8.429 7.716 0.713 RESID 210 (K): N 113.438 113.438 118.978 -5.540 RESID 210 (K): HA 3.899 3.899 4.057 -0.158 RESID 210 (K): C 174.906 174.906 174.867 0.039 RESID 210 (K): CA 57.081 57.081 57.256 -0.175 RESID 210 (K): CB 29.250 29.250 30.356 -1.106 RESID 210 (K): H 7.630 7.630 7.686 -0.056 RESID 211 (D): N 114.784 114.784 118.009 -3.225 RESID 211 (D): HA 4.727 4.727 4.701 0.026 RESID 211 (D): C 175.488 175.488 175.602 -0.114 RESID 211 (D): CA 53.940 53.940 53.609 0.331 RESID 211 (D): CB 43.494 43.494 42.324 1.171 RESID 211 (D): H 6.476 6.476 7.623 -1.147 RESID 212 (Y): N 127.091 127.091 128.305 -1.214 RESID 212 (Y): HA 3.924 3.924 4.148 -0.224 RESID 212 (Y): C 177.196 177.196 176.128 1.068 RESID 212 (Y): CA 62.066 62.066 61.611 0.455 RESID 212 (Y): CB 38.357 38.357 38.819 -0.462 RESID 212 (Y): H 8.931 8.931 8.874 0.057 RESID 213 (D): N 120.430 120.430 119.146 1.284 RESID 213 (D): C 179.118 179.118 178.005 1.113 RESID 213 (D): CA 57.718 57.718 57.701 0.017 RESID 213 (D): CB 40.674 40.674 40.577 0.097 RESID 213 (D): H 8.275 8.275 8.155 0.120 RESID 214 (E): N 121.986 121.986 119.622 2.364 RESID 214 (E): HA 3.952 3.952 4.041 -0.089 RESID 214 (E): C 178.268 178.268 178.615 -0.347 RESID 214 (E): CA 58.672 58.672 58.855 -0.183 RESID 214 (E): CB 29.251 29.251 29.430 -0.179 RESID 214 (E): H 8.539 8.539 9.042 -0.503 RESID 215 (A): N 119.319 119.319 121.341 -2.022 RESID 215 (A): HA 3.685 3.685 3.889 -0.204 RESID 215 (A): C 178.254 178.254 178.973 -0.719 RESID 215 (A): CA 55.428 55.428 55.601 -0.173 RESID 215 (A): CB 19.084 19.084 18.279 0.805 RESID 215 (A): H 7.691 7.691 7.874 -0.183 RESID 216 (N): N 115.688 115.688 116.388 -0.700 RESID 216 (N): HA 4.332 4.332 4.152 0.180 RESID 216 (N): C 176.476 176.476 177.291 -0.815 RESID 216 (N): CA 56.775 56.775 56.210 0.565 RESID 216 (N): CB 39.317 39.317 38.277 1.040 RESID 216 (N): H 8.034 8.034 8.074 -0.040 RESID 217 (K): N 118.661 118.661 120.197 -1.536 RESID 217 (K): HA 3.850 3.850 3.883 -0.033 RESID 217 (K): C 179.852 179.852 179.057 0.795 RESID 217 (K): CA 59.755 59.755 59.430 0.325 RESID 217 (K): CB 32.555 32.555 32.275 0.280 RESID 217 (K): H 7.934 7.934 7.830 0.104 RESID 218 (L): N 118.895 118.895 119.321 -0.426 RESID 218 (L): HA 3.697 3.697 3.548 0.149 RESID 218 (L): C 176.847 176.847 177.958 -1.111 RESID 218 (L): CA 57.124 57.124 57.586 -0.462 RESID 218 (L): CB 41.083 41.083 41.286 -0.203 RESID 218 (L): H 7.999 7.999 7.892 0.107 RESID 219 (R): N 119.713 119.713 120.238 -0.525 RESID 219 (R): HA 3.662 3.662 4.023 -0.361 RESID 219 (R): C 177.823 177.823 178.740 -0.917 RESID 219 (R): CA 61.192 61.192 59.826 1.366 RESID 219 (R): CB 28.612 28.612 30.146 -1.534 RESID 219 (R): H 8.146 8.146 7.882 0.264 RESID 220 (V): N 117.416 117.416 119.015 -1.599 RESID 220 (V): HA 3.520 3.520 3.630 -0.110 RESID 220 (V): C 178.255 178.255 177.838 0.417 RESID 220 (V): CA 66.770 66.770 66.722 0.049 RESID 220 (V): CB 31.935 31.935 31.515 0.420 RESID 220 (V): H 7.879 7.879 7.903 -0.024 RESID 221 (L): N 121.380 121.380 121.407 -0.027 RESID 221 (L): HA 4.170 4.170 3.968 0.202 RESID 221 (L): C 180.204 180.204 178.712 1.492 RESID 221 (L): CA 58.260 58.260 58.346 -0.087 RESID 221 (L): CB 42.872 42.872 41.678 1.194 RESID 221 (L): H 7.687 7.687 7.721 -0.034 RESID 222 (F): N 119.281 119.281 117.004 2.277 RESID 222 (F): HA 4.514 4.514 4.347 0.167 RESID 222 (F): C 177.336 177.336 178.397 -1.061 RESID 222 (F): CA 56.768 56.768 59.254 -2.486 RESID 222 (F): CB 36.123 36.123 37.855 -1.732 RESID 222 (F): H 9.175 9.175 8.407 0.768 RESID 223 (K): N 122.277 122.277 120.693 1.584 RESID 223 (K): HA 3.699 3.699 3.394 0.305 RESID 223 (K): C 179.174 179.174 178.667 0.507 RESID 223 (K): CA 60.124 60.124 59.693 0.431 RESID 223 (K): CB 31.752 31.752 31.601 0.152 RESID 223 (K): H 8.557 8.557 7.985 0.572 RESID 224 (E): N 118.722 118.722 118.598 0.124 RESID 224 (E): HA 4.190 4.190 4.201 -0.011 RESID 224 (E): C 179.506 179.506 178.970 0.536 RESID 224 (E): CA 58.810 58.810 58.599 0.211 RESID 224 (E): CB 28.855 28.855 29.121 -0.266 RESID 224 (E): H 8.197 8.197 8.160 0.037 RESID 225 (A): N 123.537 123.537 122.856 0.681 RESID 225 (A): HA 4.314 4.314 4.223 0.091 RESID 225 (A): C 180.478 180.478 179.224 1.254 RESID 225 (A): CA 54.969 54.969 54.874 0.095 RESID 225 (A): CB 18.576 18.576 18.362 0.214 RESID 225 (A): H 8.380 8.380 7.983 0.397 RESID 226 (W): N 119.643 119.643 120.220 -0.577 RESID 226 (W): HA 4.375 4.375 4.391 -0.016 RESID 226 (W): C 178.881 178.881 179.084 -0.203 RESID 226 (W): CA 62.224 62.224 60.675 1.549 RESID 226 (W): CB 28.559 28.559 29.890 -1.331 RESID 226 (W): H 8.875 8.875 8.307 0.568 RESID 227 (R): N 120.930 120.930 118.696 2.234 RESID 227 (R): HA 3.274 3.274 3.939 -0.665 RESID 227 (R): C 177.890 177.890 179.060 -1.170 RESID 227 (R): CA 58.887 58.887 58.242 0.645 RESID 227 (R): CB 30.018 30.018 29.181 0.837 RESID 227 (R): H 9.063 9.063 8.351 0.712 RESID 228 (S): N 111.563 111.563 113.741 -2.178 RESID 228 (S): HA 4.387 4.387 4.401 -0.014 RESID 228 (S): C 174.378 174.378 175.201 -0.823 RESID 228 (S): CA 59.594 59.594 59.468 0.126 RESID 228 (S): CB 63.658 63.658 62.556 1.102 RESID 228 (S): H 7.864 7.864 8.067 -0.203 RESID 229 (S): N 116.808 116.808 115.056 1.752 RESID 229 (S): HA 4.378 4.378 4.236 0.142 RESID 229 (S): C 172.903 172.903 173.983 -1.080 RESID 229 (S): CA 59.516 59.516 59.027 0.489 RESID 229 (S): CB 64.567 64.567 63.339 1.228 RESID 229 (S): H 7.665 7.665 7.316 0.349 N HA C CA CB H RESID 188 (G): -3.631 ----- -0.688 -0.482 ----- 0.603 RESID 189 (E): -2.347 0.225 -1.667 -1.903 0.537 0.089 RESID 190 (S): 1.810 0.119 ----- -2.581 0.558 0.184 RESID 191 (V): 4.065 -0.156 0.920 0.884 -0.232 1.064 RESID 192 (V): 1.294 0.670 -2.335 -0.887 0.454 0.805 RESID 193 (A): -1.071 0.215 1.765 0.166 0.689 -0.240 RESID 194 (T): -0.425 -0.044 -1.154 0.541 0.369 0.616 RESID 195 (E): -0.511 0.299 0.362 -0.958 0.028 -0.274 RESID 196 (A): -3.353 0.001 0.117 0.178 0.540 0.079 RESID 197 (F): -3.238 -0.181 -0.580 0.244 0.320 -0.232 RESID 198 (W): 2.727 -0.418 0.107 0.003 -0.681 -0.739 RESID 199 (D): -0.051 0.108 0.980 -0.010 -1.034 0.095 RESID 200 (D): 4.122 0.069 1.051 -0.534 -1.740 0.319 RESID 201 (L): 2.674 -0.239 -0.556 -0.377 -0.678 0.439 RESID 202 (Q): 1.536 -0.316 -0.857 1.198 -0.802 -0.012 RESID 203 (G): -2.083 ----- 0.519 0.185 ----- -0.120 RESID 204 (F): -0.469 -0.582 -0.007 1.061 -1.638 -0.542 RESID 205 (L): -0.863 -0.254 -0.379 -0.198 1.096 0.466 RESID 206 (E): 0.472 -0.503 0.438 0.820 -0.004 0.516 RESID 207 (Q): -0.651 0.004 -0.729 -0.406 -0.501 -0.469 RESID 208 (R): -0.365 0.036 -0.251 -1.683 0.341 0.339 RESID 209 (L): -3.096 -0.143 0.245 0.069 -0.051 0.713 RESID 210 (K): -5.540 -0.158 0.039 -0.175 -1.106 -0.056 RESID 211 (D): -3.225 0.026 -0.114 0.331 1.171 -1.147 RESID 212 (Y): -1.214 -0.224 1.068 0.455 -0.462 0.057 RESID 213 (D): 1.284 ----- 1.113 0.017 0.097 0.120 RESID 214 (E): 2.364 -0.089 -0.347 -0.183 -0.179 -0.503 RESID 215 (A): -2.022 -0.204 -0.719 -0.173 0.805 -0.183 RESID 216 (N): -0.700 0.180 -0.815 0.565 1.040 -0.040 RESID 217 (K): -1.536 -0.033 0.795 0.325 0.280 0.104 RESID 218 (L): -0.426 0.149 -1.111 -0.462 -0.203 0.107 RESID 219 (R): -0.525 -0.361 -0.917 1.366 -1.534 0.264 RESID 220 (V): -1.599 -0.110 0.417 0.049 0.420 -0.024 RESID 221 (L): -0.027 0.202 1.492 -0.087 1.194 -0.034 RESID 222 (F): 2.277 0.167 -1.061 -2.486 -1.732 0.768 RESID 223 (K): 1.584 0.305 0.507 0.431 0.152 0.572 RESID 224 (E): 0.124 -0.011 0.536 0.211 -0.266 0.037 RESID 225 (A): 0.681 0.091 1.254 0.095 0.214 0.397 RESID 226 (W): -0.577 -0.016 -0.203 1.549 -1.331 0.568 RESID 227 (R): 2.234 -0.665 -1.170 0.645 0.837 0.712 RESID 228 (S): -2.178 -0.014 -0.823 0.126 1.102 -0.203 RESID 229 (S): 1.752 0.142 -1.080 0.489 1.228 0.349 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 43 Average Difference: 0.329 +/- 2.188 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 42 Average Difference: 0.028 +/- 0.270 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 42 Average Difference: 0.091 +/- 0.908 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 43 Average Difference: 0.008 +/- 0.901 ppm DATA CS_STAT_INFO CB RMS: 0.895 ppm Count: 41 Average Difference: -0.032 +/- 0.906 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 43 Average Difference: -0.129 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 115.431 0.555 RESID 187 (S): HA 4.496 4.496 4.473 0.023 RESID 187 (S): C 175.378 175.378 174.865 0.513 RESID 187 (S): CA 58.342 58.342 58.466 -0.124 RESID 187 (S): CB 64.043 64.043 63.556 0.487 RESID 187 (S): H 8.547 8.547 8.619 -0.072 RESID 188 (G): N 110.540 110.540 111.417 -0.877 RESID 188 (G): C 174.392 174.392 174.232 0.160 RESID 188 (G): CA 45.404 45.404 46.419 -1.015 RESID 188 (G): H 8.612 8.612 8.735 -0.123 RESID 189 (E): N 120.765 120.765 118.088 2.677 RESID 189 (E): HA 4.273 4.273 4.225 0.048 RESID 189 (E): C 176.697 176.697 177.324 -0.627 RESID 189 (E): CA 56.837 56.837 56.556 0.281 RESID 189 (E): CB 30.302 30.302 29.450 0.852 RESID 189 (E): H 8.263 8.263 8.310 -0.047 RESID 190 (S): N 116.296 116.296 117.460 -1.164 RESID 190 (S): HA 4.399 4.399 4.357 0.042 RESID 190 (S): CA 58.438 58.438 60.373 -1.935 RESID 190 (S): CB 63.527 63.527 63.284 0.243 RESID 190 (S): H 8.238 8.238 8.236 0.002 RESID 191 (V): N 124.876 124.876 122.159 2.717 RESID 191 (V): HA 3.806 3.806 4.021 -0.215 RESID 191 (V): C 177.718 177.718 176.650 1.068 RESID 191 (V): CA 65.133 65.133 64.524 0.609 RESID 191 (V): CB 32.017 32.017 31.559 0.458 RESID 191 (V): H 8.439 8.439 7.842 0.597 RESID 192 (V): N 120.637 120.637 119.631 1.006 RESID 192 (V): HA 2.540 2.540 1.891 0.649 RESID 192 (V): C 173.392 173.392 175.787 -2.395 RESID 192 (V): CA 63.527 63.527 64.403 -0.876 RESID 192 (V): CB 31.046 31.046 30.310 0.736 RESID 192 (V): H 7.720 7.720 6.891 0.829 RESID 193 (A): N 117.049 117.049 117.972 -0.923 RESID 193 (A): HA 4.541 4.541 4.334 0.207 RESID 193 (A): C 178.868 178.868 176.932 1.936 RESID 193 (A): CA 52.428 52.428 52.471 -0.043 RESID 193 (A): CB 19.184 19.184 18.547 0.637 RESID 193 (A): H 7.074 7.074 7.236 -0.162 RESID 194 (T): N 110.322 110.322 111.029 -0.707 RESID 194 (T): HA 4.632 4.632 4.613 0.019 RESID 194 (T): C 174.693 174.693 175.624 -0.931 RESID 194 (T): CA 60.809 60.809 60.847 -0.038 RESID 194 (T): CB 71.991 71.991 71.756 0.235 RESID 194 (T): H 7.877 7.877 7.277 0.600 RESID 195 (E): N 122.948 122.948 123.978 -1.030 RESID 195 (E): HA 4.424 4.424 4.114 0.310 RESID 195 (E): C 179.025 179.025 178.671 0.354 RESID 195 (E): CA 59.082 59.082 60.284 -1.202 RESID 195 (E): CB 29.332 29.332 29.305 0.027 RESID 195 (E): H 8.864 8.864 9.119 -0.255 RESID 196 (A): N 118.940 118.940 122.182 -3.242 RESID 196 (A): HA 4.201 4.201 4.205 -0.004 RESID 196 (A): C 179.426 179.426 179.357 0.069 RESID 196 (A): CA 54.950 54.950 54.734 0.215 RESID 196 (A): CB 18.480 18.480 17.938 0.542 RESID 196 (A): H 8.404 8.404 8.341 0.063 RESID 197 (F): N 116.806 116.806 119.515 -2.709 RESID 197 (F): HA 3.838 3.838 3.998 -0.160 RESID 197 (F): C 175.888 175.888 176.466 -0.578 RESID 197 (F): CA 62.048 62.048 61.489 0.559 RESID 197 (F): CB 39.081 39.081 38.816 0.265 RESID 197 (F): H 7.453 7.453 7.668 -0.215 RESID 198 (W): N 120.786 120.786 118.124 2.662 RESID 198 (W): HA 3.784 3.784 4.182 -0.398 RESID 198 (W): C 178.610 178.610 178.482 0.128 RESID 198 (W): CA 60.153 60.153 60.193 -0.040 RESID 198 (W): CB 28.547 28.547 29.270 -0.723 RESID 198 (W): H 6.921 6.921 7.686 -0.765 RESID 199 (D): N 121.745 121.745 120.497 1.248 RESID 199 (D): HA 4.490 4.490 4.343 0.147 RESID 199 (D): C 179.369 179.369 178.169 1.200 RESID 199 (D): CA 57.548 57.548 58.007 -0.459 RESID 199 (D): CB 39.900 39.900 40.766 -0.866 RESID 199 (D): H 8.493 8.493 8.406 0.087 RESID 200 (D): N 124.158 124.158 120.453 3.705 RESID 200 (D): HA 4.466 4.466 4.442 0.024 RESID 200 (D): C 179.427 179.427 178.523 0.904 RESID 200 (D): CA 57.096 57.096 56.779 0.317 RESID 200 (D): CB 39.363 39.363 41.216 -1.853 RESID 200 (D): H 8.403 8.403 7.988 0.415 RESID 201 (L): N 123.911 123.911 121.235 2.676 RESID 201 (L): HA 3.651 3.651 3.900 -0.249 RESID 201 (L): C 178.012 178.012 178.672 -0.660 RESID 201 (L): CA 57.886 57.886 58.266 -0.380 RESID 201 (L): CB 40.601 40.601 41.314 -0.713 RESID 201 (L): H 8.608 8.608 8.070 0.538 RESID 202 (Q): N 120.272 120.272 118.497 1.775 RESID 202 (Q): HA 3.782 3.782 4.088 -0.306 RESID 202 (Q): C 177.675 177.675 178.451 -0.776 RESID 202 (Q): CA 60.157 60.157 58.837 1.320 RESID 202 (Q): CB 27.702 27.702 28.445 -0.743 RESID 202 (Q): H 8.456 8.456 8.430 0.026 RESID 203 (G): N 106.081 106.081 108.410 -2.329 RESID 203 (G): C 176.245 176.245 175.708 0.537 RESID 203 (G): CA 47.295 47.295 47.152 0.143 RESID 203 (G): H 8.066 8.066 8.101 -0.035 RESID 204 (F): N 123.222 123.222 123.001 0.221 RESID 204 (F): HA 3.998 3.998 4.319 -0.321 RESID 204 (F): C 177.106 177.106 176.800 0.306 RESID 204 (F): CA 61.095 61.095 60.533 0.562 RESID 204 (F): CB 37.828 37.828 39.392 -1.564 RESID 204 (F): H 7.828 7.828 8.165 -0.337 RESID 205 (L): N 119.090 119.090 120.018 -0.928 RESID 205 (L): HA 3.523 3.523 3.705 -0.182 RESID 205 (L): C 178.630 178.630 178.974 -0.344 RESID 205 (L): CA 57.777 57.777 57.897 -0.120 RESID 205 (L): CB 42.258 42.258 41.135 1.123 RESID 205 (L): H 8.492 8.492 7.912 0.580 RESID 206 (E): N 120.179 120.179 119.594 0.585 RESID 206 (E): HA 3.438 3.438 3.914 -0.476 RESID 206 (E): C 179.505 179.505 179.073 0.432 RESID 206 (E): CA 60.407 60.407 59.578 0.829 RESID 206 (E): CB 29.468 29.468 29.462 0.006 RESID 206 (E): H 8.858 8.858 8.476 0.382 RESID 207 (Q): N 117.361 117.361 118.223 -0.862 RESID 207 (Q): HA 3.983 3.983 4.013 -0.030 RESID 207 (Q): C 177.423 177.423 178.397 -0.974 RESID 207 (Q): CA 57.992 57.992 58.622 -0.630 RESID 207 (Q): CB 28.300 28.300 28.732 -0.432 RESID 207 (Q): H 7.494 7.494 7.768 -0.274 RESID 208 (R): N 117.763 117.763 118.443 -0.680 RESID 208 (R): HA 4.104 4.104 4.064 0.040 RESID 208 (R): C 177.763 177.763 177.875 -0.112 RESID 208 (R): CA 55.990 55.990 58.166 -2.176 RESID 208 (R): CB 30.365 30.365 30.206 0.159 RESID 208 (R): H 8.027 8.027 7.729 0.298 RESID 209 (L): N 116.108 116.108 119.118 -3.010 RESID 209 (L): HA 4.148 4.148 4.294 -0.146 RESID 209 (L): C 177.033 177.033 176.713 0.320 RESID 209 (L): CA 55.218 55.218 55.496 -0.278 RESID 209 (L): CB 42.300 42.300 42.439 -0.139 RESID 209 (L): H 8.429 8.429 7.850 0.579 RESID 210 (K): N 113.438 113.438 117.272 -3.834 RESID 210 (K): HA 3.899 3.899 4.050 -0.151 RESID 210 (K): C 174.906 174.906 175.042 -0.136 RESID 210 (K): CA 57.081 57.081 57.182 -0.101 RESID 210 (K): CB 29.250 29.250 29.370 -0.120 RESID 210 (K): H 7.630 7.630 7.728 -0.098 RESID 211 (D): N 114.784 114.784 117.719 -2.935 RESID 211 (D): HA 4.727 4.727 4.747 -0.020 RESID 211 (D): C 175.488 175.488 175.903 -0.415 RESID 211 (D): CA 53.940 53.940 53.166 0.774 RESID 211 (D): CB 43.494 43.494 42.653 0.841 RESID 211 (D): H 6.476 6.476 7.667 -1.191 RESID 212 (Y): N 127.091 127.091 128.150 -1.059 RESID 212 (Y): HA 3.924 3.924 4.117 -0.193 RESID 212 (Y): C 177.196 177.196 176.340 0.856 RESID 212 (Y): CA 62.066 62.066 61.674 0.392 RESID 212 (Y): CB 38.357 38.357 38.532 -0.175 RESID 212 (Y): H 8.931 8.931 8.933 -0.002 RESID 213 (D): N 120.430 120.430 118.393 2.037 RESID 213 (D): C 179.118 179.118 178.430 0.688 RESID 213 (D): CA 57.718 57.718 58.481 -0.763 RESID 213 (D): CB 40.674 40.674 40.267 0.407 RESID 213 (D): H 8.275 8.275 8.501 -0.226 RESID 214 (E): N 121.986 121.986 119.953 2.033 RESID 214 (E): HA 3.952 3.952 4.076 -0.124 RESID 214 (E): C 178.268 178.268 178.543 -0.275 RESID 214 (E): CA 58.672 58.672 58.811 -0.139 RESID 214 (E): CB 29.251 29.251 29.381 -0.130 RESID 214 (E): H 8.539 8.539 9.091 -0.552 RESID 215 (A): N 119.319 119.319 121.452 -2.133 RESID 215 (A): HA 3.685 3.685 3.871 -0.186 RESID 215 (A): C 178.254 178.254 178.962 -0.708 RESID 215 (A): CA 55.428 55.428 55.633 -0.205 RESID 215 (A): CB 19.084 19.084 18.249 0.835 RESID 215 (A): H 7.691 7.691 7.874 -0.183 RESID 216 (N): N 115.688 115.688 116.685 -0.997 RESID 216 (N): HA 4.332 4.332 4.528 -0.196 RESID 216 (N): C 176.476 176.476 177.547 -1.071 RESID 216 (N): CA 56.775 56.775 55.670 1.105 RESID 216 (N): CB 39.317 39.317 38.540 0.777 RESID 216 (N): H 8.034 8.034 8.021 0.013 RESID 217 (K): N 118.661 118.661 120.424 -1.763 RESID 217 (K): HA 3.850 3.850 3.883 -0.033 RESID 217 (K): C 179.852 179.852 178.907 0.945 RESID 217 (K): CA 59.755 59.755 59.508 0.247 RESID 217 (K): CB 32.555 32.555 32.286 0.269 RESID 217 (K): H 7.934 7.934 8.021 -0.087 RESID 218 (L): N 118.895 118.895 119.297 -0.402 RESID 218 (L): HA 3.697 3.697 3.563 0.134 RESID 218 (L): C 176.847 176.847 178.070 -1.223 RESID 218 (L): CA 57.124 57.124 57.159 -0.035 RESID 218 (L): CB 41.083 41.083 41.129 -0.046 RESID 218 (L): H 7.999 7.999 7.956 0.043 RESID 219 (R): N 119.713 119.713 120.204 -0.491 RESID 219 (R): HA 3.662 3.662 4.017 -0.355 RESID 219 (R): C 177.823 177.823 178.663 -0.840 RESID 219 (R): CA 61.192 61.192 59.749 1.443 RESID 219 (R): CB 28.612 28.612 30.100 -1.488 RESID 219 (R): H 8.146 8.146 7.834 0.312 RESID 220 (V): N 117.416 117.416 119.495 -2.079 RESID 220 (V): HA 3.520 3.520 3.513 0.007 RESID 220 (V): C 178.255 178.255 177.869 0.386 RESID 220 (V): CA 66.770 66.770 66.019 0.751 RESID 220 (V): CB 31.935 31.935 31.725 0.210 RESID 220 (V): H 7.879 7.879 7.604 0.275 RESID 221 (L): N 121.380 121.380 121.956 -0.576 RESID 221 (L): HA 4.170 4.170 4.041 0.129 RESID 221 (L): C 180.204 180.204 178.974 1.230 RESID 221 (L): CA 58.260 58.260 57.925 0.335 RESID 221 (L): CB 42.872 42.872 41.791 1.081 RESID 221 (L): H 7.687 7.687 8.001 -0.314 RESID 222 (F): N 119.281 119.281 116.952 2.329 RESID 222 (F): HA 4.514 4.514 4.319 0.195 RESID 222 (F): C 177.336 177.336 178.284 -0.948 RESID 222 (F): CA 56.768 56.768 59.204 -2.436 RESID 222 (F): CB 36.123 36.123 37.734 -1.611 RESID 222 (F): H 9.175 9.175 8.411 0.764 RESID 223 (K): N 122.277 122.277 120.920 1.357 RESID 223 (K): HA 3.699 3.699 3.242 0.457 RESID 223 (K): C 179.174 179.174 178.613 0.561 RESID 223 (K): CA 60.124 60.124 59.783 0.341 RESID 223 (K): CB 31.752 31.752 31.513 0.239 RESID 223 (K): H 8.557 8.557 7.896 0.661 RESID 224 (E): N 118.722 118.722 119.035 -0.313 RESID 224 (E): HA 4.190 4.190 4.131 0.059 RESID 224 (E): C 179.506 179.506 178.856 0.650 RESID 224 (E): CA 58.810 58.810 59.079 -0.269 RESID 224 (E): CB 28.855 28.855 29.452 -0.597 RESID 224 (E): H 8.197 8.197 8.150 0.047 RESID 225 (A): N 123.537 123.537 123.183 0.354 RESID 225 (A): HA 4.314 4.314 4.188 0.126 RESID 225 (A): C 180.478 180.478 178.892 1.586 RESID 225 (A): CA 54.969 54.969 54.958 0.011 RESID 225 (A): CB 18.576 18.576 18.328 0.248 RESID 225 (A): H 8.380 8.380 7.967 0.413 RESID 226 (W): N 119.643 119.643 120.065 -0.422 RESID 226 (W): HA 4.375 4.375 4.360 0.015 RESID 226 (W): C 178.881 178.881 179.067 -0.186 RESID 226 (W): CA 62.224 62.224 60.514 1.710 RESID 226 (W): CB 28.559 28.559 29.925 -1.366 RESID 226 (W): H 8.875 8.875 8.204 0.671 RESID 227 (R): N 120.930 120.930 118.763 2.167 RESID 227 (R): HA 3.274 3.274 3.912 -0.638 RESID 227 (R): C 177.890 177.890 178.908 -1.018 RESID 227 (R): CA 58.887 58.887 58.518 0.369 RESID 227 (R): CB 30.018 30.018 29.426 0.592 RESID 227 (R): H 9.063 9.063 8.445 0.618 RESID 228 (S): N 111.563 111.563 115.402 -3.839 RESID 228 (S): HA 4.387 4.387 4.396 -0.009 RESID 228 (S): C 174.378 174.378 175.313 -0.935 RESID 228 (S): CA 59.594 59.594 60.673 -1.079 RESID 228 (S): CB 63.658 63.658 62.574 1.084 RESID 228 (S): H 7.864 7.864 7.952 -0.088 RESID 229 (S): N 116.808 116.808 114.930 1.878 RESID 229 (S): HA 4.378 4.378 4.266 0.112 RESID 229 (S): C 172.903 172.903 173.370 -0.467 RESID 229 (S): CA 59.516 59.516 59.077 0.439 RESID 229 (S): CB 64.567 64.567 63.257 1.310 RESID 229 (S): H 7.665 7.665 7.242 0.423 N HA C CA CB H RESID 188 (G): -0.877 ----- 0.160 -1.015 ----- -0.123 RESID 189 (E): 2.677 0.048 -0.627 0.281 0.852 -0.047 RESID 190 (S): -1.164 0.042 ----- -1.935 0.243 0.002 RESID 191 (V): 2.717 -0.215 1.068 0.609 0.458 0.597 RESID 192 (V): 1.006 0.649 -2.395 -0.876 0.736 0.829 RESID 193 (A): -0.923 0.207 1.936 -0.043 0.637 -0.162 RESID 194 (T): -0.707 0.019 -0.931 -0.038 0.235 0.600 RESID 195 (E): -1.030 0.310 0.354 -1.202 0.027 -0.255 RESID 196 (A): -3.242 -0.004 0.069 0.215 0.542 0.063 RESID 197 (F): -2.709 -0.160 -0.578 0.559 0.265 -0.215 RESID 198 (W): 2.662 -0.398 0.128 -0.040 -0.723 -0.765 RESID 199 (D): 1.248 0.147 1.200 -0.459 -0.866 0.087 RESID 200 (D): 3.705 0.024 0.904 0.317 -1.853 0.415 RESID 201 (L): 2.676 -0.249 -0.660 -0.380 -0.713 0.538 RESID 202 (Q): 1.775 -0.306 -0.776 1.320 -0.743 0.026 RESID 203 (G): -2.329 ----- 0.537 0.143 ----- -0.035 RESID 204 (F): 0.221 -0.321 0.306 0.562 -1.564 -0.337 RESID 205 (L): -0.928 -0.182 -0.344 -0.120 1.123 0.580 RESID 206 (E): 0.585 -0.476 0.432 0.829 0.006 0.382 RESID 207 (Q): -0.862 -0.030 -0.974 -0.630 -0.432 -0.274 RESID 208 (R): -0.680 0.040 -0.112 -2.176 0.159 0.298 RESID 209 (L): -3.010 -0.146 0.320 -0.278 -0.139 0.579 RESID 210 (K): -3.834 -0.151 -0.136 -0.101 -0.120 -0.098 RESID 211 (D): -2.935 -0.020 -0.415 0.774 0.841 -1.191 RESID 212 (Y): -1.059 -0.193 0.856 0.392 -0.175 -0.002 RESID 213 (D): 2.037 ----- 0.688 -0.763 0.407 -0.226 RESID 214 (E): 2.033 -0.124 -0.275 -0.139 -0.130 -0.552 RESID 215 (A): -2.133 -0.186 -0.708 -0.205 0.835 -0.183 RESID 216 (N): -0.997 -0.196 -1.071 1.105 0.777 0.013 RESID 217 (K): -1.763 -0.033 0.945 0.247 0.269 -0.087 RESID 218 (L): -0.402 0.134 -1.223 -0.035 -0.046 0.043 RESID 219 (R): -0.491 -0.355 -0.840 1.443 -1.488 0.312 RESID 220 (V): -2.079 0.007 0.386 0.751 0.210 0.275 RESID 221 (L): -0.576 0.129 1.230 0.335 1.081 -0.314 RESID 222 (F): 2.329 0.195 -0.948 -2.436 -1.611 0.764 RESID 223 (K): 1.357 0.457 0.561 0.341 0.239 0.661 RESID 224 (E): -0.313 0.059 0.650 -0.269 -0.597 0.047 RESID 225 (A): 0.354 0.126 1.586 0.011 0.248 0.413 RESID 226 (W): -0.422 0.015 -0.186 1.710 -1.366 0.671 RESID 227 (R): 2.167 -0.638 -1.018 0.369 0.592 0.618 RESID 228 (S): -3.839 -0.009 -0.935 -1.079 1.084 -0.088 RESID 229 (S): 1.878 0.112 -0.467 0.439 1.310 0.423 DATA CS_STAT_INFO N RMS: 1.958 ppm Count: 43 Average Difference: 0.170 +/- 1.974 ppm DATA CS_STAT_INFO HA RMS: 0.243 ppm Count: 42 Average Difference: 0.028 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.871 ppm Count: 42 Average Difference: 0.019 +/- 0.882 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 43 Average Difference: 0.037 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 0.800 ppm Count: 41 Average Difference: -0.027 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 43 Average Difference: -0.098 +/- 0.426 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 116.709 -0.723 RESID 187 (S): HA 4.496 4.496 4.681 -0.185 RESID 187 (S): C 175.378 175.378 175.077 0.301 RESID 187 (S): CA 58.342 58.342 58.716 -0.374 RESID 187 (S): CB 64.043 64.043 63.139 0.904 RESID 187 (S): H 8.547 8.547 8.453 0.094 RESID 188 (G): N 110.540 110.540 112.962 -2.422 RESID 188 (G): C 174.392 174.392 175.029 -0.637 RESID 188 (G): CA 45.404 45.404 44.795 0.609 RESID 188 (G): H 8.612 8.612 8.117 0.495 RESID 189 (E): N 120.765 120.765 121.309 -0.544 RESID 189 (E): HA 4.273 4.273 4.036 0.237 RESID 189 (E): C 176.697 176.697 178.544 -1.847 RESID 189 (E): CA 56.837 56.837 58.623 -1.786 RESID 189 (E): CB 30.302 30.302 29.872 0.430 RESID 189 (E): H 8.263 8.263 8.828 -0.565 RESID 190 (S): N 116.296 116.296 114.068 2.228 RESID 190 (S): HA 4.399 4.399 4.296 0.103 RESID 190 (S): CA 58.438 58.438 61.181 -2.743 RESID 190 (S): CB 63.527 63.527 62.763 0.764 RESID 190 (S): H 8.238 8.238 8.235 0.003 RESID 191 (V): N 124.876 124.876 120.299 4.577 RESID 191 (V): HA 3.806 3.806 3.987 -0.181 RESID 191 (V): C 177.718 177.718 176.800 0.918 RESID 191 (V): CA 65.133 65.133 64.738 0.395 RESID 191 (V): CB 32.017 32.017 31.891 0.126 RESID 191 (V): H 8.439 8.439 7.461 0.978 RESID 192 (V): N 120.637 120.637 120.154 0.483 RESID 192 (V): HA 2.540 2.540 1.864 0.676 RESID 192 (V): C 173.392 173.392 175.904 -2.512 RESID 192 (V): CA 63.527 63.527 64.465 -0.938 RESID 192 (V): CB 31.046 31.046 30.289 0.757 RESID 192 (V): H 7.720 7.720 6.964 0.756 RESID 193 (A): N 117.049 117.049 118.064 -1.015 RESID 193 (A): HA 4.541 4.541 4.398 0.143 RESID 193 (A): C 178.868 178.868 176.903 1.965 RESID 193 (A): CA 52.428 52.428 52.543 -0.115 RESID 193 (A): CB 19.184 19.184 18.626 0.558 RESID 193 (A): H 7.074 7.074 7.370 -0.296 RESID 194 (T): N 110.322 110.322 110.831 -0.509 RESID 194 (T): HA 4.632 4.632 4.630 0.002 RESID 194 (T): C 174.693 174.693 175.675 -0.982 RESID 194 (T): CA 60.809 60.809 60.751 0.058 RESID 194 (T): CB 71.991 71.991 71.885 0.106 RESID 194 (T): H 7.877 7.877 7.252 0.625 RESID 195 (E): N 122.948 122.948 125.198 -2.250 RESID 195 (E): HA 4.424 4.424 4.117 0.307 RESID 195 (E): C 179.025 179.025 178.285 0.740 RESID 195 (E): CA 59.082 59.082 59.719 -0.637 RESID 195 (E): CB 29.332 29.332 28.650 0.682 RESID 195 (E): H 8.864 8.864 9.162 -0.298 RESID 196 (A): N 118.940 118.940 121.683 -2.743 RESID 196 (A): HA 4.201 4.201 4.183 0.018 RESID 196 (A): C 179.426 179.426 179.370 0.056 RESID 196 (A): CA 54.950 54.950 54.583 0.367 RESID 196 (A): CB 18.480 18.480 17.766 0.714 RESID 196 (A): H 8.404 8.404 8.394 0.010 RESID 197 (F): N 116.806 116.806 120.245 -3.439 RESID 197 (F): HA 3.838 3.838 4.015 -0.177 RESID 197 (F): C 175.888 175.888 176.441 -0.553 RESID 197 (F): CA 62.048 62.048 61.758 0.290 RESID 197 (F): CB 39.081 39.081 38.735 0.346 RESID 197 (F): H 7.453 7.453 7.664 -0.211 RESID 198 (W): N 120.786 120.786 118.236 2.550 RESID 198 (W): HA 3.784 3.784 4.204 -0.420 RESID 198 (W): C 178.610 178.610 178.796 -0.186 RESID 198 (W): CA 60.153 60.153 60.051 0.102 RESID 198 (W): CB 28.547 28.547 29.395 -0.848 RESID 198 (W): H 6.921 6.921 7.752 -0.831 RESID 199 (D): N 121.745 121.745 121.972 -0.227 RESID 199 (D): HA 4.490 4.490 4.376 0.114 RESID 199 (D): C 179.369 179.369 178.112 1.257 RESID 199 (D): CA 57.548 57.548 57.750 -0.202 RESID 199 (D): CB 39.900 39.900 40.707 -0.807 RESID 199 (D): H 8.493 8.493 8.348 0.145 RESID 200 (D): N 124.158 124.158 120.491 3.667 RESID 200 (D): HA 4.466 4.466 4.434 0.032 RESID 200 (D): C 179.427 179.427 178.485 0.942 RESID 200 (D): CA 57.096 57.096 57.424 -0.328 RESID 200 (D): CB 39.363 39.363 41.014 -1.651 RESID 200 (D): H 8.403 8.403 8.183 0.220 RESID 201 (L): N 123.911 123.911 121.236 2.675 RESID 201 (L): HA 3.651 3.651 3.867 -0.216 RESID 201 (L): C 178.012 178.012 178.547 -0.535 RESID 201 (L): CA 57.886 57.886 58.250 -0.364 RESID 201 (L): CB 40.601 40.601 41.244 -0.643 RESID 201 (L): H 8.608 8.608 8.169 0.439 RESID 202 (Q): N 120.272 120.272 118.768 1.504 RESID 202 (Q): HA 3.782 3.782 4.060 -0.278 RESID 202 (Q): C 177.675 177.675 178.489 -0.814 RESID 202 (Q): CA 60.157 60.157 58.927 1.230 RESID 202 (Q): CB 27.702 27.702 28.466 -0.764 RESID 202 (Q): H 8.456 8.456 8.398 0.058 RESID 203 (G): N 106.081 106.081 108.080 -1.999 RESID 203 (G): C 176.245 176.245 175.748 0.497 RESID 203 (G): CA 47.295 47.295 47.138 0.157 RESID 203 (G): H 8.066 8.066 8.112 -0.046 RESID 204 (F): N 123.222 123.222 123.578 -0.356 RESID 204 (F): HA 3.998 3.998 4.402 -0.404 RESID 204 (F): C 177.106 177.106 177.109 -0.003 RESID 204 (F): CA 61.095 61.095 60.113 0.982 RESID 204 (F): CB 37.828 37.828 39.486 -1.658 RESID 204 (F): H 7.828 7.828 8.334 -0.506 RESID 205 (L): N 119.090 119.090 119.915 -0.825 RESID 205 (L): HA 3.523 3.523 3.801 -0.278 RESID 205 (L): C 178.630 178.630 179.009 -0.379 RESID 205 (L): CA 57.777 57.777 57.857 -0.080 RESID 205 (L): CB 42.258 42.258 41.113 1.145 RESID 205 (L): H 8.492 8.492 8.029 0.463 RESID 206 (E): N 120.179 120.179 120.056 0.123 RESID 206 (E): HA 3.438 3.438 3.981 -0.543 RESID 206 (E): C 179.505 179.505 179.520 -0.015 RESID 206 (E): CA 60.407 60.407 59.509 0.898 RESID 206 (E): CB 29.468 29.468 29.485 -0.017 RESID 206 (E): H 8.858 8.858 8.353 0.505 RESID 207 (Q): N 117.361 117.361 118.441 -1.080 RESID 207 (Q): HA 3.983 3.983 4.027 -0.044 RESID 207 (Q): C 177.423 177.423 178.169 -0.746 RESID 207 (Q): CA 57.992 57.992 58.465 -0.473 RESID 207 (Q): CB 28.300 28.300 28.709 -0.409 RESID 207 (Q): H 7.494 7.494 7.824 -0.330 RESID 208 (R): N 117.763 117.763 119.105 -1.342 RESID 208 (R): HA 4.104 4.104 4.018 0.086 RESID 208 (R): C 177.763 177.763 177.899 -0.136 RESID 208 (R): CA 55.990 55.990 57.910 -1.921 RESID 208 (R): CB 30.365 30.365 29.973 0.392 RESID 208 (R): H 8.027 8.027 7.791 0.236 RESID 209 (L): N 116.108 116.108 118.707 -2.599 RESID 209 (L): HA 4.148 4.148 4.233 -0.085 RESID 209 (L): C 177.033 177.033 177.276 -0.243 RESID 209 (L): CA 55.218 55.218 55.755 -0.537 RESID 209 (L): CB 42.300 42.300 42.309 -0.009 RESID 209 (L): H 8.429 8.429 7.900 0.529 RESID 210 (K): N 113.438 113.438 115.528 -2.090 RESID 210 (K): HA 3.899 3.899 4.029 -0.130 RESID 210 (K): C 174.906 174.906 175.348 -0.442 RESID 210 (K): CA 57.081 57.081 57.065 0.016 RESID 210 (K): CB 29.250 29.250 29.410 -0.160 RESID 210 (K): H 7.630 7.630 7.766 -0.136 RESID 211 (D): N 114.784 114.784 117.720 -2.936 RESID 211 (D): HA 4.727 4.727 4.777 -0.050 RESID 211 (D): C 175.488 175.488 175.785 -0.297 RESID 211 (D): CA 53.940 53.940 53.805 0.135 RESID 211 (D): CB 43.494 43.494 42.903 0.591 RESID 211 (D): H 6.476 6.476 7.515 -1.039 RESID 212 (Y): N 127.091 127.091 127.545 -0.454 RESID 212 (Y): HA 3.924 3.924 4.133 -0.209 RESID 212 (Y): C 177.196 177.196 176.346 0.850 RESID 212 (Y): CA 62.066 62.066 61.661 0.405 RESID 212 (Y): CB 38.357 38.357 38.769 -0.412 RESID 212 (Y): H 8.931 8.931 8.843 0.088 RESID 213 (D): N 120.430 120.430 118.971 1.459 RESID 213 (D): C 179.118 179.118 178.467 0.651 RESID 213 (D): CA 57.718 57.718 58.025 -0.307 RESID 213 (D): CB 40.674 40.674 40.533 0.141 RESID 213 (D): H 8.275 8.275 8.463 -0.188 RESID 214 (E): N 121.986 121.986 119.544 2.442 RESID 214 (E): HA 3.952 3.952 4.048 -0.096 RESID 214 (E): C 178.268 178.268 178.520 -0.252 RESID 214 (E): CA 58.672 58.672 58.741 -0.069 RESID 214 (E): CB 29.251 29.251 29.333 -0.082 RESID 214 (E): H 8.539 8.539 9.073 -0.534 RESID 215 (A): N 119.319 119.319 121.565 -2.246 RESID 215 (A): HA 3.685 3.685 3.869 -0.184 RESID 215 (A): C 178.254 178.254 178.959 -0.705 RESID 215 (A): CA 55.428 55.428 55.477 -0.049 RESID 215 (A): CB 19.084 19.084 18.212 0.872 RESID 215 (A): H 7.691 7.691 7.517 0.174 RESID 216 (N): N 115.688 115.688 116.278 -0.590 RESID 216 (N): HA 4.332 4.332 4.147 0.185 RESID 216 (N): C 176.476 176.476 177.260 -0.784 RESID 216 (N): CA 56.775 56.775 56.138 0.637 RESID 216 (N): CB 39.317 39.317 38.345 0.972 RESID 216 (N): H 8.034 8.034 8.050 -0.016 RESID 217 (K): N 118.661 118.661 120.415 -1.754 RESID 217 (K): HA 3.850 3.850 3.897 -0.047 RESID 217 (K): C 179.852 179.852 178.983 0.869 RESID 217 (K): CA 59.755 59.755 59.530 0.225 RESID 217 (K): CB 32.555 32.555 32.316 0.239 RESID 217 (K): H 7.934 7.934 8.028 -0.094 RESID 218 (L): N 118.895 118.895 119.027 -0.132 RESID 218 (L): HA 3.697 3.697 3.542 0.155 RESID 218 (L): C 176.847 176.847 178.044 -1.197 RESID 218 (L): CA 57.124 57.124 57.467 -0.343 RESID 218 (L): CB 41.083 41.083 41.216 -0.133 RESID 218 (L): H 7.999 7.999 8.032 -0.033 RESID 219 (R): N 119.713 119.713 120.303 -0.590 RESID 219 (R): HA 3.662 3.662 4.054 -0.392 RESID 219 (R): C 177.823 177.823 178.694 -0.871 RESID 219 (R): CA 61.192 61.192 59.765 1.427 RESID 219 (R): CB 28.612 28.612 30.163 -1.551 RESID 219 (R): H 8.146 8.146 7.829 0.317 RESID 220 (V): N 117.416 117.416 119.181 -1.765 RESID 220 (V): HA 3.520 3.520 3.560 -0.040 RESID 220 (V): C 178.255 178.255 177.806 0.449 RESID 220 (V): CA 66.770 66.770 66.242 0.528 RESID 220 (V): CB 31.935 31.935 31.738 0.197 RESID 220 (V): H 7.879 7.879 8.047 -0.168 RESID 221 (L): N 121.380 121.380 121.521 -0.141 RESID 221 (L): HA 4.170 4.170 3.967 0.203 RESID 221 (L): C 180.204 180.204 178.825 1.379 RESID 221 (L): CA 58.260 58.260 58.342 -0.082 RESID 221 (L): CB 42.872 42.872 41.742 1.130 RESID 221 (L): H 7.687 7.687 7.898 -0.211 RESID 222 (F): N 119.281 119.281 116.982 2.299 RESID 222 (F): HA 4.514 4.514 4.341 0.173 RESID 222 (F): C 177.336 177.336 178.417 -1.081 RESID 222 (F): CA 56.768 56.768 59.151 -2.382 RESID 222 (F): CB 36.123 36.123 37.855 -1.732 RESID 222 (F): H 9.175 9.175 8.434 0.741 RESID 223 (K): N 122.277 122.277 120.744 1.533 RESID 223 (K): HA 3.699 3.699 3.557 0.142 RESID 223 (K): C 179.174 179.174 178.686 0.488 RESID 223 (K): CA 60.124 60.124 59.690 0.434 RESID 223 (K): CB 31.752 31.752 31.632 0.120 RESID 223 (K): H 8.557 8.557 7.898 0.659 RESID 224 (E): N 118.722 118.722 118.813 -0.091 RESID 224 (E): HA 4.190 4.190 4.191 -0.001 RESID 224 (E): C 179.506 179.506 178.815 0.691 RESID 224 (E): CA 58.810 58.810 58.660 0.150 RESID 224 (E): CB 28.855 28.855 29.093 -0.238 RESID 224 (E): H 8.197 8.197 8.213 -0.016 RESID 225 (A): N 123.537 123.537 123.177 0.360 RESID 225 (A): HA 4.314 4.314 4.214 0.100 RESID 225 (A): C 180.478 180.478 179.260 1.218 RESID 225 (A): CA 54.969 54.969 54.943 0.026 RESID 225 (A): CB 18.576 18.576 18.412 0.164 RESID 225 (A): H 8.380 8.380 8.036 0.344 RESID 226 (W): N 119.643 119.643 120.262 -0.619 RESID 226 (W): HA 4.375 4.375 4.283 0.092 RESID 226 (W): C 178.881 178.881 178.876 0.005 RESID 226 (W): CA 62.224 62.224 60.679 1.545 RESID 226 (W): CB 28.559 28.559 29.752 -1.193 RESID 226 (W): H 8.875 8.875 8.236 0.639 RESID 227 (R): N 120.930 120.930 118.811 2.119 RESID 227 (R): HA 3.274 3.274 3.851 -0.577 RESID 227 (R): C 177.890 177.890 178.830 -0.940 RESID 227 (R): CA 58.887 58.887 58.550 0.338 RESID 227 (R): CB 30.018 30.018 29.278 0.740 RESID 227 (R): H 9.063 9.063 8.329 0.734 RESID 228 (S): N 111.563 111.563 114.266 -2.703 RESID 228 (S): HA 4.387 4.387 4.394 -0.007 RESID 228 (S): C 174.378 174.378 175.112 -0.734 RESID 228 (S): CA 59.594 59.594 60.492 -0.898 RESID 228 (S): CB 63.658 63.658 62.638 1.020 RESID 228 (S): H 7.864 7.864 7.931 -0.067 RESID 229 (S): N 116.808 116.808 114.850 1.958 RESID 229 (S): HA 4.378 4.378 4.228 0.150 RESID 229 (S): C 172.903 172.903 173.634 -0.731 RESID 229 (S): CA 59.516 59.516 59.455 0.062 RESID 229 (S): CB 64.567 64.567 63.285 1.282 RESID 229 (S): H 7.665 7.665 7.206 0.459 N HA C CA CB H RESID 188 (G): -2.422 ----- -0.637 0.609 ----- 0.495 RESID 189 (E): -0.544 0.237 -1.847 -1.786 0.430 -0.565 RESID 190 (S): 2.228 0.103 ----- -2.743 0.764 0.003 RESID 191 (V): 4.577 -0.181 0.918 0.395 0.126 0.978 RESID 192 (V): 0.483 0.676 -2.512 -0.938 0.757 0.756 RESID 193 (A): -1.015 0.143 1.965 -0.115 0.558 -0.296 RESID 194 (T): -0.509 0.002 -0.982 0.058 0.106 0.625 RESID 195 (E): -2.250 0.307 0.740 -0.637 0.682 -0.298 RESID 196 (A): -2.743 0.018 0.056 0.367 0.714 0.010 RESID 197 (F): -3.439 -0.177 -0.553 0.290 0.346 -0.211 RESID 198 (W): 2.550 -0.420 -0.186 0.102 -0.848 -0.831 RESID 199 (D): -0.227 0.114 1.257 -0.202 -0.807 0.145 RESID 200 (D): 3.667 0.032 0.942 -0.328 -1.651 0.220 RESID 201 (L): 2.675 -0.216 -0.535 -0.364 -0.643 0.439 RESID 202 (Q): 1.504 -0.278 -0.814 1.230 -0.764 0.058 RESID 203 (G): -1.999 ----- 0.497 0.157 ----- -0.046 RESID 204 (F): -0.356 -0.404 -0.003 0.982 -1.658 -0.506 RESID 205 (L): -0.825 -0.278 -0.379 -0.080 1.145 0.463 RESID 206 (E): 0.123 -0.543 -0.015 0.898 -0.017 0.505 RESID 207 (Q): -1.080 -0.044 -0.746 -0.473 -0.409 -0.330 RESID 208 (R): -1.342 0.086 -0.136 -1.921 0.392 0.236 RESID 209 (L): -2.599 -0.085 -0.243 -0.537 -0.009 0.529 RESID 210 (K): -2.090 -0.130 -0.442 0.016 -0.160 -0.136 RESID 211 (D): -2.936 -0.050 -0.297 0.135 0.591 -1.039 RESID 212 (Y): -0.454 -0.209 0.850 0.405 -0.412 0.088 RESID 213 (D): 1.459 ----- 0.651 -0.307 0.141 -0.188 RESID 214 (E): 2.442 -0.096 -0.252 -0.069 -0.082 -0.534 RESID 215 (A): -2.246 -0.184 -0.705 -0.049 0.872 0.174 RESID 216 (N): -0.590 0.185 -0.784 0.637 0.972 -0.016 RESID 217 (K): -1.754 -0.047 0.869 0.225 0.239 -0.094 RESID 218 (L): -0.132 0.155 -1.197 -0.343 -0.133 -0.033 RESID 219 (R): -0.590 -0.392 -0.871 1.427 -1.551 0.317 RESID 220 (V): -1.765 -0.040 0.449 0.528 0.197 -0.168 RESID 221 (L): -0.141 0.203 1.379 -0.082 1.130 -0.211 RESID 222 (F): 2.299 0.173 -1.081 -2.382 -1.732 0.741 RESID 223 (K): 1.533 0.142 0.488 0.434 0.120 0.659 RESID 224 (E): -0.091 -0.001 0.691 0.150 -0.238 -0.016 RESID 225 (A): 0.360 0.100 1.218 0.026 0.164 0.344 RESID 226 (W): -0.619 0.092 0.005 1.545 -1.193 0.639 RESID 227 (R): 2.119 -0.577 -0.940 0.338 0.740 0.734 RESID 228 (S): -2.703 -0.007 -0.734 -0.898 1.020 -0.067 RESID 229 (S): 1.958 0.150 -0.731 0.062 1.282 0.459 DATA CS_STAT_INFO N RMS: 1.926 ppm Count: 43 Average Difference: 0.191 +/- 1.939 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 42 Average Difference: 0.033 +/- 0.242 ppm DATA CS_STAT_INFO C RMS: 0.902 ppm Count: 42 Average Difference: 0.103 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 0.877 ppm Count: 43 Average Difference: 0.084 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 0.810 ppm Count: 41 Average Difference: -0.051 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 43 Average Difference: -0.096 +/- 0.446 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 118.095 -2.109 RESID 187 (S): HA 4.496 4.496 4.525 -0.029 RESID 187 (S): C 175.378 175.378 174.795 0.583 RESID 187 (S): CA 58.342 58.342 58.499 -0.157 RESID 187 (S): CB 64.043 64.043 63.287 0.756 RESID 187 (S): H 8.547 8.547 8.427 0.120 RESID 188 (G): N 110.540 110.540 110.822 -0.282 RESID 188 (G): C 174.392 174.392 173.936 0.456 RESID 188 (G): CA 45.404 45.404 45.332 0.072 RESID 188 (G): H 8.612 8.612 8.069 0.543 RESID 189 (E): N 120.765 120.765 118.688 2.077 RESID 189 (E): HA 4.273 4.273 4.552 -0.279 RESID 189 (E): C 176.697 176.697 176.639 0.058 RESID 189 (E): CA 56.837 56.837 56.758 0.079 RESID 189 (E): CB 30.302 30.302 30.039 0.263 RESID 189 (E): H 8.263 8.263 8.215 0.048 RESID 190 (S): N 116.296 116.296 117.513 -1.217 RESID 190 (S): HA 4.399 4.399 4.318 0.081 RESID 190 (S): CA 58.438 58.438 60.839 -2.401 RESID 190 (S): CB 63.527 63.527 62.705 0.822 RESID 190 (S): H 8.238 8.238 8.534 -0.296 RESID 191 (V): N 124.876 124.876 121.830 3.046 RESID 191 (V): HA 3.806 3.806 3.895 -0.089 RESID 191 (V): C 177.718 177.718 176.816 0.902 RESID 191 (V): CA 65.133 65.133 64.895 0.238 RESID 191 (V): CB 32.017 32.017 31.569 0.448 RESID 191 (V): H 8.439 8.439 7.858 0.581 RESID 192 (V): N 120.637 120.637 118.642 1.995 RESID 192 (V): HA 2.540 2.540 2.119 0.421 RESID 192 (V): C 173.392 173.392 175.651 -2.259 RESID 192 (V): CA 63.527 63.527 63.813 -0.286 RESID 192 (V): CB 31.046 31.046 30.455 0.591 RESID 192 (V): H 7.720 7.720 7.617 0.103 RESID 193 (A): N 117.049 117.049 118.218 -1.169 RESID 193 (A): HA 4.541 4.541 4.476 0.065 RESID 193 (A): C 178.868 178.868 177.165 1.703 RESID 193 (A): CA 52.428 52.428 52.108 0.320 RESID 193 (A): CB 19.184 19.184 18.651 0.534 RESID 193 (A): H 7.074 7.074 7.378 -0.304 RESID 194 (T): N 110.322 110.322 111.100 -0.778 RESID 194 (T): HA 4.632 4.632 4.688 -0.056 RESID 194 (T): C 174.693 174.693 175.953 -1.260 RESID 194 (T): CA 60.809 60.809 60.284 0.525 RESID 194 (T): CB 71.991 71.991 71.637 0.354 RESID 194 (T): H 7.877 7.877 7.403 0.474 RESID 195 (E): N 122.948 122.948 122.962 -0.014 RESID 195 (E): HA 4.424 4.424 4.114 0.310 RESID 195 (E): C 179.025 179.025 178.671 0.354 RESID 195 (E): CA 59.082 59.082 60.018 -0.936 RESID 195 (E): CB 29.332 29.332 29.140 0.192 RESID 195 (E): H 8.864 8.864 9.099 -0.235 RESID 196 (A): N 118.940 118.940 122.308 -3.368 RESID 196 (A): HA 4.201 4.201 4.182 0.019 RESID 196 (A): C 179.426 179.426 179.400 0.026 RESID 196 (A): CA 54.950 54.950 54.786 0.164 RESID 196 (A): CB 18.480 18.480 17.941 0.539 RESID 196 (A): H 8.404 8.404 8.301 0.103 RESID 197 (F): N 116.806 116.806 119.805 -2.999 RESID 197 (F): HA 3.838 3.838 4.020 -0.182 RESID 197 (F): C 175.888 175.888 176.471 -0.583 RESID 197 (F): CA 62.048 62.048 61.769 0.279 RESID 197 (F): CB 39.081 39.081 38.739 0.342 RESID 197 (F): H 7.453 7.453 7.723 -0.270 RESID 198 (W): N 120.786 120.786 118.063 2.723 RESID 198 (W): HA 3.784 3.784 4.135 -0.351 RESID 198 (W): C 178.610 178.610 178.483 0.127 RESID 198 (W): CA 60.153 60.153 59.966 0.187 RESID 198 (W): CB 28.547 28.547 29.266 -0.719 RESID 198 (W): H 6.921 6.921 7.536 -0.615 RESID 199 (D): N 121.745 121.745 121.780 -0.035 RESID 199 (D): HA 4.490 4.490 4.383 0.107 RESID 199 (D): C 179.369 179.369 178.384 0.985 RESID 199 (D): CA 57.548 57.548 57.490 0.058 RESID 199 (D): CB 39.900 39.900 40.898 -0.997 RESID 199 (D): H 8.493 8.493 8.487 0.006 RESID 200 (D): N 124.158 124.158 119.953 4.205 RESID 200 (D): HA 4.466 4.466 4.430 0.036 RESID 200 (D): C 179.427 179.427 178.423 1.004 RESID 200 (D): CA 57.096 57.096 57.368 -0.272 RESID 200 (D): CB 39.363 39.363 40.999 -1.636 RESID 200 (D): H 8.403 8.403 8.068 0.335 RESID 201 (L): N 123.911 123.911 121.236 2.675 RESID 201 (L): HA 3.651 3.651 3.849 -0.198 RESID 201 (L): C 178.012 178.012 178.479 -0.467 RESID 201 (L): CA 57.886 57.886 58.235 -0.349 RESID 201 (L): CB 40.601 40.601 41.208 -0.607 RESID 201 (L): H 8.608 8.608 8.102 0.506 RESID 202 (Q): N 120.272 120.272 118.914 1.358 RESID 202 (Q): HA 3.782 3.782 4.060 -0.278 RESID 202 (Q): C 177.675 177.675 178.555 -0.880 RESID 202 (Q): CA 60.157 60.157 58.934 1.223 RESID 202 (Q): CB 27.702 27.702 28.483 -0.781 RESID 202 (Q): H 8.456 8.456 8.353 0.103 RESID 203 (G): N 106.081 106.081 107.812 -1.731 RESID 203 (G): C 176.245 176.245 175.766 0.479 RESID 203 (G): CA 47.295 47.295 47.074 0.221 RESID 203 (G): H 8.066 8.066 8.197 -0.131 RESID 204 (F): N 123.222 123.222 123.757 -0.535 RESID 204 (F): HA 3.998 3.998 4.727 -0.729 RESID 204 (F): C 177.106 177.106 177.210 -0.104 RESID 204 (F): CA 61.095 61.095 60.244 0.851 RESID 204 (F): CB 37.828 37.828 39.523 -1.695 RESID 204 (F): H 7.828 7.828 8.266 -0.438 RESID 205 (L): N 119.090 119.090 119.656 -0.566 RESID 205 (L): HA 3.523 3.523 3.854 -0.331 RESID 205 (L): C 178.630 178.630 179.017 -0.387 RESID 205 (L): CA 57.777 57.777 57.894 -0.117 RESID 205 (L): CB 42.258 42.258 41.123 1.135 RESID 205 (L): H 8.492 8.492 8.132 0.360 RESID 206 (E): N 120.179 120.179 119.750 0.429 RESID 206 (E): HA 3.438 3.438 3.943 -0.505 RESID 206 (E): C 179.505 179.505 179.391 0.114 RESID 206 (E): CA 60.407 60.407 59.639 0.769 RESID 206 (E): CB 29.468 29.468 29.351 0.117 RESID 206 (E): H 8.858 8.858 8.377 0.481 RESID 207 (Q): N 117.361 117.361 118.449 -1.088 RESID 207 (Q): HA 3.983 3.983 3.993 -0.010 RESID 207 (Q): C 177.423 177.423 178.263 -0.840 RESID 207 (Q): CA 57.992 57.992 58.636 -0.644 RESID 207 (Q): CB 28.300 28.300 28.597 -0.297 RESID 207 (Q): H 7.494 7.494 7.821 -0.327 RESID 208 (R): N 117.763 117.763 116.955 0.808 RESID 208 (R): HA 4.104 4.104 4.090 0.014 RESID 208 (R): C 177.763 177.763 178.256 -0.493 RESID 208 (R): CA 55.990 55.990 57.263 -1.273 RESID 208 (R): CB 30.365 30.365 30.368 -0.003 RESID 208 (R): H 8.027 8.027 7.728 0.299 RESID 209 (L): N 116.108 116.108 118.468 -2.360 RESID 209 (L): HA 4.148 4.148 4.270 -0.122 RESID 209 (L): C 177.033 177.033 177.253 -0.220 RESID 209 (L): CA 55.218 55.218 55.305 -0.087 RESID 209 (L): CB 42.300 42.300 42.285 0.015 RESID 209 (L): H 8.429 8.429 8.000 0.429 RESID 210 (K): N 113.438 113.438 116.508 -3.070 RESID 210 (K): HA 3.899 3.899 4.037 -0.138 RESID 210 (K): C 174.906 174.906 175.328 -0.422 RESID 210 (K): CA 57.081 57.081 57.131 -0.050 RESID 210 (K): CB 29.250 29.250 29.564 -0.314 RESID 210 (K): H 7.630 7.630 7.741 -0.111 RESID 211 (D): N 114.784 114.784 117.535 -2.751 RESID 211 (D): HA 4.727 4.727 4.770 -0.043 RESID 211 (D): C 175.488 175.488 175.467 0.021 RESID 211 (D): CA 53.940 53.940 54.030 -0.090 RESID 211 (D): CB 43.494 43.494 42.393 1.101 RESID 211 (D): H 6.476 6.476 7.529 -1.053 RESID 212 (Y): N 127.091 127.091 127.715 -0.624 RESID 212 (Y): HA 3.924 3.924 4.133 -0.209 RESID 212 (Y): C 177.196 177.196 176.233 0.963 RESID 212 (Y): CA 62.066 62.066 61.130 0.937 RESID 212 (Y): CB 38.357 38.357 38.890 -0.533 RESID 212 (Y): H 8.931 8.931 8.630 0.301 RESID 213 (D): N 120.430 120.430 119.077 1.353 RESID 213 (D): C 179.118 179.118 178.419 0.699 RESID 213 (D): CA 57.718 57.718 57.895 -0.177 RESID 213 (D): CB 40.674 40.674 40.521 0.153 RESID 213 (D): H 8.275 8.275 8.397 -0.122 RESID 214 (E): N 121.986 121.986 119.583 2.403 RESID 214 (E): HA 3.952 3.952 4.070 -0.118 RESID 214 (E): C 178.268 178.268 178.528 -0.260 RESID 214 (E): CA 58.672 58.672 58.609 0.062 RESID 214 (E): CB 29.251 29.251 29.337 -0.086 RESID 214 (E): H 8.539 8.539 9.129 -0.590 RESID 215 (A): N 119.319 119.319 121.687 -2.368 RESID 215 (A): HA 3.685 3.685 3.873 -0.188 RESID 215 (A): C 178.254 178.254 178.954 -0.700 RESID 215 (A): CA 55.428 55.428 55.508 -0.080 RESID 215 (A): CB 19.084 19.084 18.209 0.875 RESID 215 (A): H 7.691 7.691 7.650 0.041 RESID 216 (N): N 115.688 115.688 116.262 -0.574 RESID 216 (N): HA 4.332 4.332 4.162 0.170 RESID 216 (N): C 176.476 176.476 177.264 -0.788 RESID 216 (N): CA 56.775 56.775 56.065 0.710 RESID 216 (N): CB 39.317 39.317 38.367 0.950 RESID 216 (N): H 8.034 8.034 7.927 0.107 RESID 217 (K): N 118.661 118.661 120.384 -1.723 RESID 217 (K): HA 3.850 3.850 3.893 -0.043 RESID 217 (K): C 179.852 179.852 178.973 0.879 RESID 217 (K): CA 59.755 59.755 59.507 0.248 RESID 217 (K): CB 32.555 32.555 32.292 0.263 RESID 217 (K): H 7.934 7.934 7.956 -0.022 RESID 218 (L): N 118.895 118.895 119.092 -0.197 RESID 218 (L): HA 3.697 3.697 3.581 0.116 RESID 218 (L): C 176.847 176.847 178.050 -1.203 RESID 218 (L): CA 57.124 57.124 57.427 -0.303 RESID 218 (L): CB 41.083 41.083 41.169 -0.086 RESID 218 (L): H 7.999 7.999 8.126 -0.127 RESID 219 (R): N 119.713 119.713 120.355 -0.642 RESID 219 (R): HA 3.662 3.662 4.037 -0.375 RESID 219 (R): C 177.823 177.823 178.719 -0.896 RESID 219 (R): CA 61.192 61.192 59.632 1.560 RESID 219 (R): CB 28.612 28.612 30.108 -1.496 RESID 219 (R): H 8.146 8.146 7.793 0.353 RESID 220 (V): N 117.416 117.416 119.381 -1.965 RESID 220 (V): HA 3.520 3.520 3.608 -0.088 RESID 220 (V): C 178.255 178.255 178.147 0.108 RESID 220 (V): CA 66.770 66.770 65.865 0.905 RESID 220 (V): CB 31.935 31.935 31.187 0.748 RESID 220 (V): H 7.879 7.879 7.856 0.023 RESID 221 (L): N 121.380 121.380 122.330 -0.950 RESID 221 (L): HA 4.170 4.170 4.204 -0.034 RESID 221 (L): C 180.204 180.204 179.213 0.991 RESID 221 (L): CA 58.260 58.260 57.920 0.340 RESID 221 (L): CB 42.872 42.872 41.627 1.245 RESID 221 (L): H 7.687 7.687 7.984 -0.297 RESID 222 (F): N 119.281 119.281 117.022 2.259 RESID 222 (F): HA 4.514 4.514 4.319 0.195 RESID 222 (F): C 177.336 177.336 178.348 -1.012 RESID 222 (F): CA 56.768 56.768 59.238 -2.470 RESID 222 (F): CB 36.123 36.123 37.771 -1.648 RESID 222 (F): H 9.175 9.175 8.492 0.683 RESID 223 (K): N 122.277 122.277 120.865 1.412 RESID 223 (K): HA 3.699 3.699 3.585 0.114 RESID 223 (K): C 179.174 179.174 178.702 0.472 RESID 223 (K): CA 60.124 60.124 59.779 0.345 RESID 223 (K): CB 31.752 31.752 31.537 0.215 RESID 223 (K): H 8.557 8.557 7.829 0.728 RESID 224 (E): N 118.722 118.722 119.080 -0.358 RESID 224 (E): HA 4.190 4.190 4.125 0.065 RESID 224 (E): C 179.506 179.506 178.964 0.542 RESID 224 (E): CA 58.810 58.810 59.054 -0.244 RESID 224 (E): CB 28.855 28.855 29.504 -0.649 RESID 224 (E): H 8.197 8.197 8.181 0.016 RESID 225 (A): N 123.537 123.537 122.918 0.619 RESID 225 (A): HA 4.314 4.314 4.197 0.117 RESID 225 (A): C 180.478 180.478 179.289 1.189 RESID 225 (A): CA 54.969 54.969 54.864 0.105 RESID 225 (A): CB 18.576 18.576 18.354 0.222 RESID 225 (A): H 8.380 8.380 8.021 0.359 RESID 226 (W): N 119.643 119.643 120.303 -0.660 RESID 226 (W): HA 4.375 4.375 4.289 0.086 RESID 226 (W): C 178.881 178.881 178.897 -0.016 RESID 226 (W): CA 62.224 62.224 60.743 1.481 RESID 226 (W): CB 28.559 28.559 29.766 -1.207 RESID 226 (W): H 8.875 8.875 8.436 0.439 RESID 227 (R): N 120.930 120.930 118.475 2.455 RESID 227 (R): HA 3.274 3.274 3.825 -0.551 RESID 227 (R): C 177.890 177.890 179.006 -1.116 RESID 227 (R): CA 58.887 58.887 57.971 0.916 RESID 227 (R): CB 30.018 30.018 29.155 0.863 RESID 227 (R): H 9.063 9.063 8.256 0.807 RESID 228 (S): N 111.563 111.563 114.182 -2.619 RESID 228 (S): HA 4.387 4.387 4.393 -0.006 RESID 228 (S): C 174.378 174.378 175.122 -0.744 RESID 228 (S): CA 59.594 59.594 59.898 -0.304 RESID 228 (S): CB 63.658 63.658 62.634 1.024 RESID 228 (S): H 7.864 7.864 7.754 0.110 RESID 229 (S): N 116.808 116.808 115.419 1.389 RESID 229 (S): HA 4.378 4.378 4.166 0.212 RESID 229 (S): C 172.903 172.903 173.890 -0.987 RESID 229 (S): CA 59.516 59.516 59.228 0.288 RESID 229 (S): CB 64.567 64.567 63.246 1.321 RESID 229 (S): H 7.665 7.665 7.259 0.406 N HA C CA CB H RESID 188 (G): -0.282 ----- 0.456 0.072 ----- 0.543 RESID 189 (E): 2.077 -0.279 0.058 0.079 0.263 0.048 RESID 190 (S): -1.217 0.081 ----- -2.401 0.822 -0.296 RESID 191 (V): 3.046 -0.089 0.902 0.238 0.448 0.581 RESID 192 (V): 1.995 0.421 -2.259 -0.286 0.591 0.103 RESID 193 (A): -1.169 0.065 1.703 0.320 0.534 -0.304 RESID 194 (T): -0.778 -0.056 -1.260 0.525 0.354 0.474 RESID 195 (E): -0.014 0.310 0.354 -0.936 0.192 -0.235 RESID 196 (A): -3.368 0.019 0.026 0.164 0.539 0.103 RESID 197 (F): -2.999 -0.182 -0.583 0.279 0.342 -0.270 RESID 198 (W): 2.723 -0.351 0.127 0.187 -0.719 -0.615 RESID 199 (D): -0.035 0.107 0.985 0.058 -0.997 0.006 RESID 200 (D): 4.205 0.036 1.004 -0.272 -1.636 0.335 RESID 201 (L): 2.675 -0.198 -0.467 -0.349 -0.607 0.506 RESID 202 (Q): 1.358 -0.278 -0.880 1.223 -0.781 0.103 RESID 203 (G): -1.731 ----- 0.479 0.221 ----- -0.131 RESID 204 (F): -0.535 -0.729 -0.104 0.851 -1.695 -0.438 RESID 205 (L): -0.566 -0.331 -0.387 -0.117 1.135 0.360 RESID 206 (E): 0.429 -0.505 0.114 0.769 0.117 0.481 RESID 207 (Q): -1.088 -0.010 -0.840 -0.644 -0.297 -0.327 RESID 208 (R): 0.808 0.014 -0.493 -1.273 -0.003 0.299 RESID 209 (L): -2.360 -0.122 -0.220 -0.087 0.015 0.429 RESID 210 (K): -3.070 -0.138 -0.422 -0.050 -0.314 -0.111 RESID 211 (D): -2.751 -0.043 0.021 -0.090 1.101 -1.053 RESID 212 (Y): -0.624 -0.209 0.963 0.937 -0.533 0.301 RESID 213 (D): 1.353 ----- 0.699 -0.177 0.153 -0.122 RESID 214 (E): 2.403 -0.118 -0.260 0.062 -0.086 -0.590 RESID 215 (A): -2.368 -0.188 -0.700 -0.080 0.875 0.041 RESID 216 (N): -0.574 0.170 -0.788 0.710 0.950 0.107 RESID 217 (K): -1.723 -0.043 0.879 0.248 0.263 -0.022 RESID 218 (L): -0.197 0.116 -1.203 -0.303 -0.086 -0.127 RESID 219 (R): -0.642 -0.375 -0.896 1.560 -1.496 0.353 RESID 220 (V): -1.965 -0.088 0.108 0.905 0.748 0.023 RESID 221 (L): -0.950 -0.034 0.991 0.340 1.245 -0.297 RESID 222 (F): 2.259 0.195 -1.012 -2.470 -1.648 0.683 RESID 223 (K): 1.412 0.114 0.472 0.345 0.215 0.728 RESID 224 (E): -0.358 0.065 0.542 -0.244 -0.649 0.016 RESID 225 (A): 0.619 0.117 1.189 0.105 0.222 0.359 RESID 226 (W): -0.660 0.086 -0.016 1.481 -1.207 0.439 RESID 227 (R): 2.455 -0.551 -1.116 0.916 0.863 0.807 RESID 228 (S): -2.619 -0.006 -0.744 -0.304 1.024 0.110 RESID 229 (S): 1.389 0.212 -0.987 0.288 1.321 0.406 DATA CS_STAT_INFO N RMS: 1.887 ppm Count: 43 Average Difference: 0.129 +/- 1.905 ppm DATA CS_STAT_INFO HA RMS: 0.238 ppm Count: 42 Average Difference: 0.061 +/- 0.233 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 42 Average Difference: 0.071 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 0.791 ppm Count: 43 Average Difference: -0.061 +/- 0.798 ppm DATA CS_STAT_INFO CB RMS: 0.828 ppm Count: 41 Average Difference: -0.057 +/- 0.836 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 43 Average Difference: -0.091 +/- 0.394 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 116.517 -0.531 RESID 187 (S): HA 4.496 4.496 4.936 -0.440 RESID 187 (S): C 175.378 175.378 174.145 1.233 RESID 187 (S): CA 58.342 58.342 58.636 -0.294 RESID 187 (S): CB 64.043 64.043 64.061 -0.018 RESID 187 (S): H 8.547 8.547 8.929 -0.382 RESID 188 (G): N 110.540 110.540 110.608 -0.068 RESID 188 (G): C 174.392 174.392 174.075 0.317 RESID 188 (G): CA 45.404 45.404 45.322 0.082 RESID 188 (G): H 8.612 8.612 8.186 0.426 RESID 189 (E): N 120.765 120.765 118.903 1.862 RESID 189 (E): HA 4.273 4.273 4.479 -0.206 RESID 189 (E): C 176.697 176.697 176.418 0.279 RESID 189 (E): CA 56.837 56.837 56.768 0.069 RESID 189 (E): CB 30.302 30.302 29.937 0.365 RESID 189 (E): H 8.263 8.263 8.094 0.169 RESID 190 (S): N 116.296 116.296 116.305 -0.009 RESID 190 (S): HA 4.399 4.399 4.329 0.070 RESID 190 (S): CA 58.438 58.438 60.947 -2.509 RESID 190 (S): CB 63.527 63.527 62.871 0.656 RESID 190 (S): H 8.238 8.238 8.255 -0.017 RESID 191 (V): N 124.876 124.876 121.051 3.825 RESID 191 (V): HA 3.806 3.806 3.906 -0.100 RESID 191 (V): C 177.718 177.718 176.620 1.098 RESID 191 (V): CA 65.133 65.133 65.071 0.062 RESID 191 (V): CB 32.017 32.017 31.335 0.682 RESID 191 (V): H 8.439 8.439 8.134 0.305 RESID 192 (V): N 120.637 120.637 119.776 0.861 RESID 192 (V): HA 2.540 2.540 2.403 0.137 RESID 192 (V): C 173.392 173.392 176.068 -2.676 RESID 192 (V): CA 63.527 63.527 64.659 -1.132 RESID 192 (V): CB 31.046 31.046 30.427 0.619 RESID 192 (V): H 7.720 7.720 7.015 0.705 RESID 193 (A): N 117.049 117.049 118.267 -1.218 RESID 193 (A): HA 4.541 4.541 4.553 -0.012 RESID 193 (A): C 178.868 178.868 177.052 1.816 RESID 193 (A): CA 52.428 52.428 52.526 -0.098 RESID 193 (A): CB 19.184 19.184 18.579 0.605 RESID 193 (A): H 7.074 7.074 7.452 -0.378 RESID 194 (T): N 110.322 110.322 110.863 -0.541 RESID 194 (T): HA 4.632 4.632 4.653 -0.021 RESID 194 (T): C 174.693 174.693 175.868 -1.175 RESID 194 (T): CA 60.809 60.809 60.485 0.324 RESID 194 (T): CB 71.991 71.991 71.892 0.099 RESID 194 (T): H 7.877 7.877 7.400 0.477 RESID 195 (E): N 122.948 122.948 123.123 -0.175 RESID 195 (E): HA 4.424 4.424 4.074 0.350 RESID 195 (E): C 179.025 179.025 178.495 0.530 RESID 195 (E): CA 59.082 59.082 60.202 -1.120 RESID 195 (E): CB 29.332 29.332 29.252 0.080 RESID 195 (E): H 8.864 8.864 9.095 -0.231 RESID 196 (A): N 118.940 118.940 122.568 -3.628 RESID 196 (A): HA 4.201 4.201 4.179 0.022 RESID 196 (A): C 179.426 179.426 179.393 0.033 RESID 196 (A): CA 54.950 54.950 54.833 0.117 RESID 196 (A): CB 18.480 18.480 17.960 0.520 RESID 196 (A): H 8.404 8.404 8.278 0.126 RESID 197 (F): N 116.806 116.806 119.956 -3.150 RESID 197 (F): HA 3.838 3.838 4.071 -0.233 RESID 197 (F): C 175.888 175.888 176.549 -0.661 RESID 197 (F): CA 62.048 62.048 61.299 0.749 RESID 197 (F): CB 39.081 39.081 38.715 0.366 RESID 197 (F): H 7.453 7.453 7.841 -0.388 RESID 198 (W): N 120.786 120.786 118.122 2.664 RESID 198 (W): HA 3.784 3.784 3.958 -0.174 RESID 198 (W): C 178.610 178.610 178.384 0.226 RESID 198 (W): CA 60.153 60.153 60.029 0.124 RESID 198 (W): CB 28.547 28.547 29.140 -0.593 RESID 198 (W): H 6.921 6.921 7.585 -0.664 RESID 199 (D): N 121.745 121.745 121.178 0.567 RESID 199 (D): HA 4.490 4.490 4.300 0.190 RESID 199 (D): C 179.369 179.369 178.169 1.200 RESID 199 (D): CA 57.548 57.548 57.923 -0.375 RESID 199 (D): CB 39.900 39.900 40.640 -0.740 RESID 199 (D): H 8.493 8.493 8.427 0.066 RESID 200 (D): N 124.158 124.158 120.368 3.790 RESID 200 (D): HA 4.466 4.466 4.442 0.024 RESID 200 (D): C 179.427 179.427 178.788 0.639 RESID 200 (D): CA 57.096 57.096 57.194 -0.098 RESID 200 (D): CB 39.363 39.363 40.925 -1.562 RESID 200 (D): H 8.403 8.403 8.057 0.346 RESID 201 (L): N 123.911 123.911 121.194 2.717 RESID 201 (L): HA 3.651 3.651 3.882 -0.231 RESID 201 (L): C 178.012 178.012 178.529 -0.517 RESID 201 (L): CA 57.886 57.886 58.275 -0.389 RESID 201 (L): CB 40.601 40.601 41.199 -0.598 RESID 201 (L): H 8.608 8.608 8.127 0.481 RESID 202 (Q): N 120.272 120.272 118.748 1.524 RESID 202 (Q): HA 3.782 3.782 4.087 -0.305 RESID 202 (Q): C 177.675 177.675 178.478 -0.803 RESID 202 (Q): CA 60.157 60.157 58.883 1.274 RESID 202 (Q): CB 27.702 27.702 28.548 -0.846 RESID 202 (Q): H 8.456 8.456 8.414 0.042 RESID 203 (G): N 106.081 106.081 108.205 -2.124 RESID 203 (G): C 176.245 176.245 175.753 0.492 RESID 203 (G): CA 47.295 47.295 47.199 0.096 RESID 203 (G): H 8.066 8.066 8.297 -0.231 RESID 204 (F): N 123.222 123.222 123.508 -0.286 RESID 204 (F): HA 3.998 3.998 4.380 -0.382 RESID 204 (F): C 177.106 177.106 177.022 0.084 RESID 204 (F): CA 61.095 61.095 60.034 1.061 RESID 204 (F): CB 37.828 37.828 39.455 -1.627 RESID 204 (F): H 7.828 7.828 8.440 -0.612 RESID 205 (L): N 119.090 119.090 120.108 -1.018 RESID 205 (L): HA 3.523 3.523 3.742 -0.219 RESID 205 (L): C 178.630 178.630 178.988 -0.358 RESID 205 (L): CA 57.777 57.777 57.988 -0.211 RESID 205 (L): CB 42.258 42.258 41.236 1.022 RESID 205 (L): H 8.492 8.492 7.985 0.507 RESID 206 (E): N 120.179 120.179 119.925 0.254 RESID 206 (E): HA 3.438 3.438 3.986 -0.548 RESID 206 (E): C 179.505 179.505 179.563 -0.058 RESID 206 (E): CA 60.407 60.407 59.436 0.971 RESID 206 (E): CB 29.468 29.468 29.518 -0.050 RESID 206 (E): H 8.858 8.858 8.403 0.455 RESID 207 (Q): N 117.361 117.361 118.398 -1.037 RESID 207 (Q): HA 3.983 3.983 3.999 -0.016 RESID 207 (Q): C 177.423 177.423 178.585 -1.162 RESID 207 (Q): CA 57.992 57.992 58.596 -0.605 RESID 207 (Q): CB 28.300 28.300 28.803 -0.503 RESID 207 (Q): H 7.494 7.494 7.909 -0.415 RESID 208 (R): N 117.763 117.763 119.992 -2.229 RESID 208 (R): HA 4.104 4.104 3.998 0.106 RESID 208 (R): C 177.763 177.763 178.369 -0.606 RESID 208 (R): CA 55.990 55.990 58.104 -2.114 RESID 208 (R): CB 30.365 30.365 29.602 0.762 RESID 208 (R): H 8.027 8.027 7.886 0.141 RESID 209 (L): N 116.108 116.108 119.585 -3.477 RESID 209 (L): HA 4.148 4.148 4.209 -0.061 RESID 209 (L): C 177.033 177.033 176.790 0.243 RESID 209 (L): CA 55.218 55.218 55.804 -0.586 RESID 209 (L): CB 42.300 42.300 42.228 0.072 RESID 209 (L): H 8.429 8.429 7.765 0.664 RESID 210 (K): N 113.438 113.438 115.310 -1.872 RESID 210 (K): HA 3.899 3.899 4.025 -0.126 RESID 210 (K): C 174.906 174.906 175.378 -0.472 RESID 210 (K): CA 57.081 57.081 57.004 0.077 RESID 210 (K): CB 29.250 29.250 29.395 -0.145 RESID 210 (K): H 7.630 7.630 7.740 -0.110 RESID 211 (D): N 114.784 114.784 117.340 -2.556 RESID 211 (D): HA 4.727 4.727 4.777 -0.050 RESID 211 (D): C 175.488 175.488 175.923 -0.435 RESID 211 (D): CA 53.940 53.940 53.340 0.600 RESID 211 (D): CB 43.494 43.494 43.031 0.463 RESID 211 (D): H 6.476 6.476 7.499 -1.023 RESID 212 (Y): N 127.091 127.091 127.622 -0.531 RESID 212 (Y): HA 3.924 3.924 4.128 -0.204 RESID 212 (Y): C 177.196 177.196 176.183 1.013 RESID 212 (Y): CA 62.066 62.066 61.322 0.744 RESID 212 (Y): CB 38.357 38.357 38.591 -0.234 RESID 212 (Y): H 8.931 8.931 8.829 0.102 RESID 213 (D): N 120.430 120.430 118.642 1.788 RESID 213 (D): C 179.118 179.118 178.652 0.466 RESID 213 (D): CA 57.718 57.718 58.332 -0.614 RESID 213 (D): CB 40.674 40.674 40.206 0.468 RESID 213 (D): H 8.275 8.275 8.523 -0.248 RESID 214 (E): N 121.986 121.986 119.758 2.228 RESID 214 (E): HA 3.952 3.952 4.073 -0.121 RESID 214 (E): C 178.268 178.268 178.362 -0.094 RESID 214 (E): CA 58.672 58.672 58.577 0.095 RESID 214 (E): CB 29.251 29.251 29.301 -0.050 RESID 214 (E): H 8.539 8.539 9.121 -0.582 RESID 215 (A): N 119.319 119.319 121.883 -2.564 RESID 215 (A): HA 3.685 3.685 3.871 -0.186 RESID 215 (A): C 178.254 178.254 178.968 -0.714 RESID 215 (A): CA 55.428 55.428 55.563 -0.135 RESID 215 (A): CB 19.084 19.084 18.242 0.842 RESID 215 (A): H 7.691 7.691 7.409 0.282 RESID 216 (N): N 115.688 115.688 116.664 -0.976 RESID 216 (N): HA 4.332 4.332 4.495 -0.163 RESID 216 (N): C 176.476 176.476 177.488 -1.012 RESID 216 (N): CA 56.775 56.775 55.746 1.029 RESID 216 (N): CB 39.317 39.317 38.512 0.805 RESID 216 (N): H 8.034 8.034 8.026 0.008 RESID 217 (K): N 118.661 118.661 120.313 -1.652 RESID 217 (K): HA 3.850 3.850 3.884 -0.034 RESID 217 (K): C 179.852 179.852 178.889 0.963 RESID 217 (K): CA 59.755 59.755 59.472 0.283 RESID 217 (K): CB 32.555 32.555 32.287 0.268 RESID 217 (K): H 7.934 7.934 7.919 0.015 RESID 218 (L): N 118.895 118.895 119.286 -0.391 RESID 218 (L): HA 3.697 3.697 3.543 0.154 RESID 218 (L): C 176.847 176.847 178.029 -1.182 RESID 218 (L): CA 57.124 57.124 57.471 -0.346 RESID 218 (L): CB 41.083 41.083 41.158 -0.075 RESID 218 (L): H 7.999 7.999 8.112 -0.113 RESID 219 (R): N 119.713 119.713 120.249 -0.536 RESID 219 (R): HA 3.662 3.662 4.030 -0.368 RESID 219 (R): C 177.823 177.823 178.723 -0.900 RESID 219 (R): CA 61.192 61.192 59.636 1.556 RESID 219 (R): CB 28.612 28.612 30.093 -1.481 RESID 219 (R): H 8.146 8.146 7.802 0.344 RESID 220 (V): N 117.416 117.416 119.321 -1.905 RESID 220 (V): HA 3.520 3.520 3.606 -0.086 RESID 220 (V): C 178.255 178.255 178.160 0.095 RESID 220 (V): CA 66.770 66.770 65.799 0.971 RESID 220 (V): CB 31.935 31.935 31.200 0.736 RESID 220 (V): H 7.879 7.879 7.606 0.273 RESID 221 (L): N 121.380 121.380 122.376 -0.996 RESID 221 (L): HA 4.170 4.170 4.255 -0.085 RESID 221 (L): C 180.204 180.204 179.255 0.949 RESID 221 (L): CA 58.260 58.260 57.980 0.280 RESID 221 (L): CB 42.872 42.872 41.753 1.119 RESID 221 (L): H 7.687 7.687 8.010 -0.323 RESID 222 (F): N 119.281 119.281 116.881 2.400 RESID 222 (F): HA 4.514 4.514 4.312 0.202 RESID 222 (F): C 177.336 177.336 178.410 -1.074 RESID 222 (F): CA 56.768 56.768 59.235 -2.467 RESID 222 (F): CB 36.123 36.123 37.779 -1.656 RESID 222 (F): H 9.175 9.175 8.474 0.701 RESID 223 (K): N 122.277 122.277 120.688 1.589 RESID 223 (K): HA 3.699 3.699 3.712 -0.013 RESID 223 (K): C 179.174 179.174 178.670 0.504 RESID 223 (K): CA 60.124 60.124 59.696 0.429 RESID 223 (K): CB 31.752 31.752 31.538 0.214 RESID 223 (K): H 8.557 8.557 7.837 0.720 RESID 224 (E): N 118.722 118.722 119.450 -0.728 RESID 224 (E): HA 4.190 4.190 4.129 0.061 RESID 224 (E): C 179.506 179.506 178.842 0.664 RESID 224 (E): CA 58.810 58.810 59.219 -0.409 RESID 224 (E): CB 28.855 28.855 29.477 -0.622 RESID 224 (E): H 8.197 8.197 8.113 0.084 RESID 225 (A): N 123.537 123.537 123.112 0.425 RESID 225 (A): HA 4.314 4.314 4.207 0.107 RESID 225 (A): C 180.478 180.478 179.346 1.132 RESID 225 (A): CA 54.969 54.969 55.111 -0.142 RESID 225 (A): CB 18.576 18.576 18.238 0.338 RESID 225 (A): H 8.380 8.380 8.068 0.312 RESID 226 (W): N 119.643 119.643 120.555 -0.912 RESID 226 (W): HA 4.375 4.375 4.373 0.002 RESID 226 (W): C 178.881 178.881 178.599 0.282 RESID 226 (W): CA 62.224 62.224 60.656 1.568 RESID 226 (W): CB 28.559 28.559 29.826 -1.267 RESID 226 (W): H 8.875 8.875 8.491 0.384 RESID 227 (R): N 120.930 120.930 118.641 2.289 RESID 227 (R): HA 3.274 3.274 3.866 -0.592 RESID 227 (R): C 177.890 177.890 178.872 -0.982 RESID 227 (R): CA 58.887 58.887 58.492 0.395 RESID 227 (R): CB 30.018 30.018 29.515 0.503 RESID 227 (R): H 9.063 9.063 8.336 0.727 RESID 228 (S): N 111.563 111.563 114.729 -3.166 RESID 228 (S): HA 4.387 4.387 4.404 -0.017 RESID 228 (S): C 174.378 174.378 174.912 -0.534 RESID 228 (S): CA 59.594 59.594 60.350 -0.756 RESID 228 (S): CB 63.658 63.658 62.697 0.961 RESID 228 (S): H 7.864 7.864 8.186 -0.322 RESID 229 (S): N 116.808 116.808 115.137 1.671 RESID 229 (S): HA 4.378 4.378 4.287 0.091 RESID 229 (S): C 172.903 172.903 173.623 -0.720 RESID 229 (S): CA 59.516 59.516 59.708 -0.192 RESID 229 (S): CB 64.567 64.567 63.262 1.305 RESID 229 (S): H 7.665 7.665 7.209 0.456 N HA C CA CB H RESID 188 (G): -0.068 ----- 0.317 0.082 ----- 0.426 RESID 189 (E): 1.862 -0.206 0.279 0.069 0.365 0.169 RESID 190 (S): -0.009 0.070 ----- -2.509 0.656 -0.017 RESID 191 (V): 3.825 -0.100 1.098 0.062 0.682 0.305 RESID 192 (V): 0.861 0.137 -2.676 -1.132 0.619 0.705 RESID 193 (A): -1.218 -0.012 1.816 -0.098 0.605 -0.378 RESID 194 (T): -0.541 -0.021 -1.175 0.324 0.099 0.477 RESID 195 (E): -0.175 0.350 0.530 -1.120 0.080 -0.231 RESID 196 (A): -3.628 0.022 0.033 0.117 0.520 0.126 RESID 197 (F): -3.150 -0.233 -0.661 0.749 0.366 -0.388 RESID 198 (W): 2.664 -0.174 0.226 0.124 -0.593 -0.664 RESID 199 (D): 0.567 0.190 1.200 -0.375 -0.740 0.066 RESID 200 (D): 3.790 0.024 0.639 -0.098 -1.562 0.346 RESID 201 (L): 2.717 -0.231 -0.517 -0.389 -0.598 0.481 RESID 202 (Q): 1.524 -0.305 -0.803 1.274 -0.846 0.042 RESID 203 (G): -2.124 ----- 0.492 0.096 ----- -0.231 RESID 204 (F): -0.286 -0.382 0.084 1.061 -1.627 -0.612 RESID 205 (L): -1.018 -0.219 -0.358 -0.211 1.022 0.507 RESID 206 (E): 0.254 -0.548 -0.058 0.971 -0.050 0.455 RESID 207 (Q): -1.037 -0.016 -1.162 -0.605 -0.503 -0.415 RESID 208 (R): -2.229 0.106 -0.606 -2.114 0.762 0.141 RESID 209 (L): -3.477 -0.061 0.243 -0.586 0.072 0.664 RESID 210 (K): -1.872 -0.126 -0.472 0.077 -0.145 -0.110 RESID 211 (D): -2.556 -0.050 -0.435 0.600 0.463 -1.023 RESID 212 (Y): -0.531 -0.204 1.013 0.744 -0.234 0.102 RESID 213 (D): 1.788 ----- 0.466 -0.614 0.468 -0.248 RESID 214 (E): 2.228 -0.121 -0.094 0.095 -0.050 -0.582 RESID 215 (A): -2.564 -0.186 -0.714 -0.135 0.842 0.282 RESID 216 (N): -0.976 -0.163 -1.012 1.029 0.805 0.008 RESID 217 (K): -1.652 -0.034 0.963 0.283 0.268 0.015 RESID 218 (L): -0.391 0.154 -1.182 -0.346 -0.075 -0.113 RESID 219 (R): -0.536 -0.368 -0.900 1.556 -1.481 0.344 RESID 220 (V): -1.905 -0.086 0.095 0.971 0.736 0.273 RESID 221 (L): -0.996 -0.085 0.949 0.280 1.119 -0.323 RESID 222 (F): 2.400 0.202 -1.074 -2.467 -1.656 0.701 RESID 223 (K): 1.589 -0.013 0.504 0.429 0.214 0.720 RESID 224 (E): -0.728 0.061 0.664 -0.409 -0.622 0.084 RESID 225 (A): 0.425 0.107 1.132 -0.142 0.338 0.312 RESID 226 (W): -0.912 0.002 0.282 1.568 -1.267 0.384 RESID 227 (R): 2.289 -0.592 -0.982 0.395 0.503 0.727 RESID 228 (S): -3.166 -0.017 -0.534 -0.756 0.961 -0.322 RESID 229 (S): 1.671 0.091 -0.720 -0.192 1.305 0.456 DATA CS_STAT_INFO N RMS: 1.935 ppm Count: 43 Average Difference: 0.182 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 42 Average Difference: 0.070 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.882 ppm Count: 42 Average Difference: 0.045 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 0.897 ppm Count: 43 Average Difference: 0.038 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 0.779 ppm Count: 41 Average Difference: -0.044 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 43 Average Difference: -0.076 +/- 0.425 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 187 (S): N 115.986 115.986 115.710 0.276 RESID 187 (S): HA 4.496 4.496 4.880 -0.384 RESID 187 (S): C 175.378 175.378 175.019 0.359 RESID 187 (S): CA 58.342 58.342 58.574 -0.232 RESID 187 (S): CB 64.043 64.043 63.829 0.214 RESID 187 (S): H 8.547 8.547 8.920 -0.373 RESID 188 (G): N 110.540 110.540 111.227 -0.687 RESID 188 (G): C 174.392 174.392 173.776 0.616 RESID 188 (G): CA 45.404 45.404 44.562 0.842 RESID 188 (G): H 8.612 8.612 7.799 0.813 RESID 189 (E): N 120.765 120.765 120.528 0.237 RESID 189 (E): HA 4.273 4.273 4.456 -0.183 RESID 189 (E): C 176.697 176.697 176.848 -0.151 RESID 189 (E): CA 56.837 56.837 57.168 -0.331 RESID 189 (E): CB 30.302 30.302 30.464 -0.162 RESID 189 (E): H 8.263 8.263 8.009 0.254 RESID 190 (S): N 116.296 116.296 117.347 -1.051 RESID 190 (S): HA 4.399 4.399 4.326 0.073 RESID 190 (S): CA 58.438 58.438 61.459 -3.021 RESID 190 (S): CB 63.527 63.527 63.294 0.233 RESID 190 (S): H 8.238 8.238 8.499 -0.261 RESID 191 (V): N 124.876 124.876 121.376 3.500 RESID 191 (V): HA 3.806 3.806 3.995 -0.189 RESID 191 (V): C 177.718 177.718 176.678 1.040 RESID 191 (V): CA 65.133 65.133 64.757 0.376 RESID 191 (V): CB 32.017 32.017 31.562 0.455 RESID 191 (V): H 8.439 8.439 7.887 0.552 RESID 192 (V): N 120.637 120.637 119.548 1.089 RESID 192 (V): HA 2.540 2.540 2.263 0.277 RESID 192 (V): C 173.392 173.392 175.954 -2.562 RESID 192 (V): CA 63.527 63.527 64.259 -0.732 RESID 192 (V): CB 31.046 31.046 30.301 0.745 RESID 192 (V): H 7.720 7.720 7.703 0.017 RESID 193 (A): N 117.049 117.049 118.453 -1.404 RESID 193 (A): HA 4.541 4.541 4.461 0.080 RESID 193 (A): C 178.868 178.868 176.975 1.893 RESID 193 (A): CA 52.428 52.428 52.452 -0.024 RESID 193 (A): CB 19.184 19.184 18.595 0.589 RESID 193 (A): H 7.074 7.074 7.407 -0.333 RESID 194 (T): N 110.322 110.322 110.805 -0.483 RESID 194 (T): HA 4.632 4.632 4.625 0.007 RESID 194 (T): C 174.693 174.693 175.850 -1.157 RESID 194 (T): CA 60.809 60.809 60.532 0.276 RESID 194 (T): CB 71.991 71.991 71.794 0.197 RESID 194 (T): H 7.877 7.877 7.319 0.558 RESID 195 (E): N 122.948 122.948 123.753 -0.805 RESID 195 (E): HA 4.424 4.424 4.081 0.343 RESID 195 (E): C 179.025 179.025 178.534 0.491 RESID 195 (E): CA 59.082 59.082 60.215 -1.133 RESID 195 (E): CB 29.332 29.332 29.260 0.072 RESID 195 (E): H 8.864 8.864 9.121 -0.257 RESID 196 (A): N 118.940 118.940 122.517 -3.577 RESID 196 (A): HA 4.201 4.201 4.189 0.012 RESID 196 (A): C 179.426 179.426 179.351 0.075 RESID 196 (A): CA 54.950 54.950 54.814 0.136 RESID 196 (A): CB 18.480 18.480 17.955 0.525 RESID 196 (A): H 8.404 8.404 8.291 0.113 RESID 197 (F): N 116.806 116.806 120.085 -3.279 RESID 197 (F): HA 3.838 3.838 4.059 -0.221 RESID 197 (F): C 175.888 175.888 176.632 -0.744 RESID 197 (F): CA 62.048 62.048 61.403 0.645 RESID 197 (F): CB 39.081 39.081 38.758 0.323 RESID 197 (F): H 7.453 7.453 7.890 -0.437 RESID 198 (W): N 120.786 120.786 118.129 2.657 RESID 198 (W): HA 3.784 3.784 4.069 -0.285 RESID 198 (W): C 178.610 178.610 178.433 0.177 RESID 198 (W): CA 60.153 60.153 60.099 0.054 RESID 198 (W): CB 28.547 28.547 29.223 -0.676 RESID 198 (W): H 6.921 6.921 7.651 -0.730 RESID 199 (D): N 121.745 121.745 121.269 0.476 RESID 199 (D): HA 4.490 4.490 4.354 0.136 RESID 199 (D): C 179.369 179.369 178.194 1.175 RESID 199 (D): CA 57.548 57.548 57.740 -0.192 RESID 199 (D): CB 39.900 39.900 40.640 -0.740 RESID 199 (D): H 8.493 8.493 8.390 0.103 RESID 200 (D): N 124.158 124.158 120.509 3.649 RESID 200 (D): HA 4.466 4.466 4.393 0.073 RESID 200 (D): C 179.427 179.427 178.798 0.629 RESID 200 (D): CA 57.096 57.096 57.252 -0.156 RESID 200 (D): CB 39.363 39.363 40.788 -1.425 RESID 200 (D): H 8.403 8.403 8.126 0.277 RESID 201 (L): N 123.911 123.911 121.007 2.904 RESID 201 (L): HA 3.651 3.651 3.883 -0.232 RESID 201 (L): C 178.012 178.012 178.588 -0.576 RESID 201 (L): CA 57.886 57.886 58.233 -0.346 RESID 201 (L): CB 40.601 40.601 41.243 -0.642 RESID 201 (L): H 8.608 8.608 8.103 0.505 RESID 202 (Q): N 120.272 120.272 118.659 1.613 RESID 202 (Q): HA 3.782 3.782 4.098 -0.316 RESID 202 (Q): C 177.675 177.675 178.572 -0.897 RESID 202 (Q): CA 60.157 60.157 58.828 1.329 RESID 202 (Q): CB 27.702 27.702 28.565 -0.863 RESID 202 (Q): H 8.456 8.456 8.403 0.053 RESID 203 (G): N 106.081 106.081 108.152 -2.071 RESID 203 (G): C 176.245 176.245 175.687 0.558 RESID 203 (G): CA 47.295 47.295 47.129 0.166 RESID 203 (G): H 8.066 8.066 8.336 -0.270 RESID 204 (F): N 123.222 123.222 123.628 -0.406 RESID 204 (F): HA 3.998 3.998 4.390 -0.392 RESID 204 (F): C 177.106 177.106 176.971 0.135 RESID 204 (F): CA 61.095 61.095 59.942 1.153 RESID 204 (F): CB 37.828 37.828 39.432 -1.605 RESID 204 (F): H 7.828 7.828 8.246 -0.418 RESID 205 (L): N 119.090 119.090 119.951 -0.861 RESID 205 (L): HA 3.523 3.523 3.759 -0.236 RESID 205 (L): C 178.630 178.630 178.960 -0.330 RESID 205 (L): CA 57.777 57.777 57.950 -0.173 RESID 205 (L): CB 42.258 42.258 41.219 1.039 RESID 205 (L): H 8.492 8.492 8.062 0.430 RESID 206 (E): N 120.179 120.179 120.040 0.139 RESID 206 (E): HA 3.438 3.438 3.983 -0.545 RESID 206 (E): C 179.505 179.505 179.523 -0.018 RESID 206 (E): CA 60.407 60.407 59.500 0.907 RESID 206 (E): CB 29.468 29.468 29.509 -0.041 RESID 206 (E): H 8.858 8.858 8.292 0.566 RESID 207 (Q): N 117.361 117.361 118.478 -1.117 RESID 207 (Q): HA 3.983 3.983 3.990 -0.007 RESID 207 (Q): C 177.423 177.423 178.475 -1.052 RESID 207 (Q): CA 57.992 57.992 58.736 -0.744 RESID 207 (Q): CB 28.300 28.300 28.732 -0.432 RESID 207 (Q): H 7.494 7.494 7.941 -0.447 RESID 208 (R): N 117.763 117.763 120.334 -2.571 RESID 208 (R): HA 4.104 4.104 4.017 0.087 RESID 208 (R): C 177.763 177.763 178.914 -1.151 RESID 208 (R): CA 55.990 55.990 58.060 -2.071 RESID 208 (R): CB 30.365 30.365 29.554 0.811 RESID 208 (R): H 8.027 8.027 7.966 0.061 RESID 209 (L): N 116.108 116.108 119.002 -2.894 RESID 209 (L): HA 4.148 4.148 4.200 -0.052 RESID 209 (L): C 177.033 177.033 177.081 -0.048 RESID 209 (L): CA 55.218 55.218 55.552 -0.334 RESID 209 (L): CB 42.300 42.300 42.197 0.103 RESID 209 (L): H 8.429 8.429 7.891 0.538 RESID 210 (K): N 113.438 113.438 115.912 -2.474 RESID 210 (K): HA 3.899 3.899 4.031 -0.132 RESID 210 (K): C 174.906 174.906 175.202 -0.296 RESID 210 (K): CA 57.081 57.081 57.287 -0.206 RESID 210 (K): CB 29.250 29.250 30.085 -0.835 RESID 210 (K): H 7.630 7.630 7.697 -0.067 RESID 211 (D): N 114.784 114.784 116.800 -2.016 RESID 211 (D): HA 4.727 4.727 4.776 -0.049 RESID 211 (D): C 175.488 175.488 176.005 -0.517 RESID 211 (D): CA 53.940 53.940 53.459 0.481 RESID 211 (D): CB 43.494 43.494 43.100 0.394 RESID 211 (D): H 6.476 6.476 7.516 -1.040 RESID 212 (Y): N 127.091 127.091 127.668 -0.577 RESID 212 (Y): HA 3.924 3.924 4.145 -0.221 RESID 212 (Y): C 177.196 177.196 176.183 1.013 RESID 212 (Y): CA 62.066 62.066 61.594 0.472 RESID 212 (Y): CB 38.357 38.357 38.641 -0.284 RESID 212 (Y): H 8.931 8.931 8.871 0.060 RESID 213 (D): N 120.430 120.430 119.081 1.349 RESID 213 (D): C 179.118 179.118 178.479 0.639 RESID 213 (D): CA 57.718 57.718 58.535 -0.817 RESID 213 (D): CB 40.674 40.674 40.282 0.392 RESID 213 (D): H 8.275 8.275 8.459 -0.184 RESID 214 (E): N 121.986 121.986 119.525 2.461 RESID 214 (E): HA 3.952 3.952 4.054 -0.102 RESID 214 (E): C 178.268 178.268 178.299 -0.031 RESID 214 (E): CA 58.672 58.672 58.727 -0.055 RESID 214 (E): CB 29.251 29.251 29.374 -0.123 RESID 214 (E): H 8.539 8.539 9.048 -0.509 RESID 215 (A): N 119.319 119.319 121.678 -2.359 RESID 215 (A): HA 3.685 3.685 3.867 -0.182 RESID 215 (A): C 178.254 178.254 179.008 -0.754 RESID 215 (A): CA 55.428 55.428 55.570 -0.142 RESID 215 (A): CB 19.084 19.084 18.215 0.869 RESID 215 (A): H 7.691 7.691 7.445 0.246 RESID 216 (N): N 115.688 115.688 116.539 -0.851 RESID 216 (N): HA 4.332 4.332 4.439 -0.107 RESID 216 (N): C 176.476 176.476 177.441 -0.965 RESID 216 (N): CA 56.775 56.775 55.807 0.968 RESID 216 (N): CB 39.317 39.317 38.475 0.842 RESID 216 (N): H 8.034 8.034 7.979 0.055 RESID 217 (K): N 118.661 118.661 120.252 -1.591 RESID 217 (K): HA 3.850 3.850 3.895 -0.045 RESID 217 (K): C 179.852 179.852 178.959 0.893 RESID 217 (K): CA 59.755 59.755 59.407 0.347 RESID 217 (K): CB 32.555 32.555 32.278 0.277 RESID 217 (K): H 7.934 7.934 7.851 0.083 RESID 218 (L): N 118.895 118.895 119.497 -0.602 RESID 218 (L): HA 3.697 3.697 3.548 0.149 RESID 218 (L): C 176.847 176.847 177.982 -1.135 RESID 218 (L): CA 57.124 57.124 57.559 -0.435 RESID 218 (L): CB 41.083 41.083 41.184 -0.101 RESID 218 (L): H 7.999 7.999 8.191 -0.192 RESID 219 (R): N 119.713 119.713 120.191 -0.478 RESID 219 (R): HA 3.662 3.662 4.009 -0.347 RESID 219 (R): C 177.823 177.823 178.702 -0.879 RESID 219 (R): CA 61.192 61.192 59.806 1.386 RESID 219 (R): CB 28.612 28.612 30.098 -1.486 RESID 219 (R): H 8.146 8.146 7.773 0.373 RESID 220 (V): N 117.416 117.416 119.289 -1.873 RESID 220 (V): HA 3.520 3.520 3.565 -0.045 RESID 220 (V): C 178.255 178.255 177.962 0.293 RESID 220 (V): CA 66.770 66.770 66.368 0.401 RESID 220 (V): CB 31.935 31.935 31.531 0.404 RESID 220 (V): H 7.879 7.879 7.627 0.252 RESID 221 (L): N 121.380 121.380 121.841 -0.461 RESID 221 (L): HA 4.170 4.170 4.256 -0.086 RESID 221 (L): C 180.204 180.204 179.011 1.193 RESID 221 (L): CA 58.260 58.260 57.992 0.268 RESID 221 (L): CB 42.872 42.872 41.756 1.116 RESID 221 (L): H 7.687 7.687 7.945 -0.258 RESID 222 (F): N 119.281 119.281 116.980 2.301 RESID 222 (F): HA 4.514 4.514 4.322 0.192 RESID 222 (F): C 177.336 177.336 178.379 -1.043 RESID 222 (F): CA 56.768 56.768 59.236 -2.468 RESID 222 (F): CB 36.123 36.123 37.745 -1.622 RESID 222 (F): H 9.175 9.175 8.517 0.658 RESID 223 (K): N 122.277 122.277 120.740 1.537 RESID 223 (K): HA 3.699 3.699 3.623 0.076 RESID 223 (K): C 179.174 179.174 178.700 0.474 RESID 223 (K): CA 60.124 60.124 59.712 0.412 RESID 223 (K): CB 31.752 31.752 31.506 0.246 RESID 223 (K): H 8.557 8.557 7.857 0.700 RESID 224 (E): N 118.722 118.722 119.155 -0.433 RESID 224 (E): HA 4.190 4.190 4.160 0.030 RESID 224 (E): C 179.506 179.506 178.963 0.543 RESID 224 (E): CA 58.810 58.810 59.008 -0.198 RESID 224 (E): CB 28.855 28.855 29.513 -0.658 RESID 224 (E): H 8.197 8.197 8.083 0.114 RESID 225 (A): N 123.537 123.537 122.965 0.572 RESID 225 (A): HA 4.314 4.314 4.226 0.088 RESID 225 (A): C 180.478 180.478 179.185 1.293 RESID 225 (A): CA 54.969 54.969 54.850 0.119 RESID 225 (A): CB 18.576 18.576 18.393 0.183 RESID 225 (A): H 8.380 8.380 8.022 0.358 RESID 226 (W): N 119.643 119.643 120.279 -0.636 RESID 226 (W): HA 4.375 4.375 4.371 0.004 RESID 226 (W): C 178.881 178.881 179.052 -0.171 RESID 226 (W): CA 62.224 62.224 60.807 1.417 RESID 226 (W): CB 28.559 28.559 29.880 -1.321 RESID 226 (W): H 8.875 8.875 8.437 0.438 RESID 227 (R): N 120.930 120.930 118.771 2.159 RESID 227 (R): HA 3.274 3.274 3.943 -0.669 RESID 227 (R): C 177.890 177.890 179.038 -1.148 RESID 227 (R): CA 58.887 58.887 58.265 0.622 RESID 227 (R): CB 30.018 30.018 29.225 0.793 RESID 227 (R): H 9.063 9.063 8.313 0.750 RESID 228 (S): N 111.563 111.563 114.135 -2.572 RESID 228 (S): HA 4.387 4.387 4.420 -0.033 RESID 228 (S): C 174.378 174.378 175.276 -0.898 RESID 228 (S): CA 59.594 59.594 59.970 -0.376 RESID 228 (S): CB 63.658 63.658 62.647 1.011 RESID 228 (S): H 7.864 7.864 7.766 0.098 RESID 229 (S): N 116.808 116.808 115.190 1.618 RESID 229 (S): HA 4.378 4.378 4.184 0.195 RESID 229 (S): C 172.903 172.903 173.790 -0.887 RESID 229 (S): CA 59.516 59.516 59.243 0.273 RESID 229 (S): CB 64.567 64.567 63.310 1.257 RESID 229 (S): H 7.665 7.665 7.324 0.341 N HA C CA CB H RESID 188 (G): -0.687 ----- 0.616 0.842 ----- 0.813 RESID 189 (E): 0.237 -0.183 -0.151 -0.331 -0.162 0.254 RESID 190 (S): -1.051 0.073 ----- -3.021 0.233 -0.261 RESID 191 (V): 3.500 -0.189 1.040 0.376 0.455 0.552 RESID 192 (V): 1.089 0.277 -2.562 -0.732 0.745 0.017 RESID 193 (A): -1.404 0.080 1.893 -0.024 0.589 -0.333 RESID 194 (T): -0.483 0.007 -1.157 0.276 0.197 0.558 RESID 195 (E): -0.805 0.343 0.491 -1.133 0.072 -0.257 RESID 196 (A): -3.577 0.012 0.075 0.136 0.525 0.113 RESID 197 (F): -3.279 -0.221 -0.744 0.645 0.323 -0.437 RESID 198 (W): 2.657 -0.285 0.177 0.054 -0.676 -0.730 RESID 199 (D): 0.476 0.136 1.175 -0.192 -0.740 0.103 RESID 200 (D): 3.649 0.073 0.629 -0.156 -1.425 0.277 RESID 201 (L): 2.904 -0.232 -0.576 -0.346 -0.642 0.505 RESID 202 (Q): 1.613 -0.316 -0.897 1.329 -0.863 0.053 RESID 203 (G): -2.071 ----- 0.558 0.166 ----- -0.270 RESID 204 (F): -0.406 -0.392 0.135 1.153 -1.605 -0.418 RESID 205 (L): -0.861 -0.236 -0.330 -0.173 1.039 0.430 RESID 206 (E): 0.139 -0.545 -0.018 0.907 -0.041 0.566 RESID 207 (Q): -1.117 -0.007 -1.052 -0.744 -0.432 -0.447 RESID 208 (R): -2.571 0.087 -1.151 -2.071 0.811 0.061 RESID 209 (L): -2.894 -0.052 -0.048 -0.334 0.103 0.538 RESID 210 (K): -2.474 -0.132 -0.296 -0.206 -0.835 -0.067 RESID 211 (D): -2.016 -0.049 -0.517 0.481 0.394 -1.040 RESID 212 (Y): -0.577 -0.221 1.013 0.472 -0.284 0.060 RESID 213 (D): 1.349 ----- 0.639 -0.817 0.392 -0.184 RESID 214 (E): 2.461 -0.102 -0.031 -0.055 -0.123 -0.509 RESID 215 (A): -2.359 -0.182 -0.754 -0.142 0.869 0.246 RESID 216 (N): -0.851 -0.107 -0.965 0.968 0.842 0.055 RESID 217 (K): -1.591 -0.045 0.893 0.347 0.277 0.083 RESID 218 (L): -0.602 0.149 -1.135 -0.435 -0.101 -0.192 RESID 219 (R): -0.478 -0.347 -0.879 1.386 -1.486 0.373 RESID 220 (V): -1.873 -0.045 0.293 0.401 0.404 0.252 RESID 221 (L): -0.461 -0.086 1.193 0.268 1.116 -0.258 RESID 222 (F): 2.301 0.192 -1.043 -2.468 -1.622 0.658 RESID 223 (K): 1.537 0.076 0.474 0.412 0.246 0.700 RESID 224 (E): -0.433 0.030 0.543 -0.198 -0.658 0.114 RESID 225 (A): 0.572 0.088 1.293 0.119 0.183 0.358 RESID 226 (W): -0.636 0.004 -0.171 1.417 -1.321 0.438 RESID 227 (R): 2.159 -0.669 -1.148 0.622 0.793 0.750 RESID 228 (S): -2.572 -0.033 -0.898 -0.376 1.011 0.098 RESID 229 (S): 1.618 0.195 -0.887 0.273 1.257 0.341 DATA CS_STAT_INFO N RMS: 1.859 ppm Count: 43 Average Difference: 0.223 +/- 1.868 ppm DATA CS_STAT_INFO HA RMS: 0.227 ppm Count: 42 Average Difference: 0.067 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.894 ppm Count: 42 Average Difference: 0.093 +/- 0.900 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 43 Average Difference: 0.026 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 0.777 ppm Count: 41 Average Difference: -0.002 +/- 0.787 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 43 Average Difference: -0.083 +/- 0.421 ppm