For BMRB entry 18806: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.509 -0.362 RESID 3 (P): C 176.083 176.083 176.235 -0.152 RESID 3 (P): CA 63.415 63.415 62.532 0.883 RESID 3 (P): CB 31.877 31.877 32.162 -0.285 RESID 4 (Y): N 117.838 117.838 123.972 -6.134 RESID 4 (Y): HA 4.460 4.460 4.579 -0.119 RESID 4 (Y): C 174.569 174.569 175.669 -1.100 RESID 4 (Y): CA 56.770 56.770 57.213 -0.443 RESID 4 (Y): CB 38.430 38.430 36.329 2.101 RESID 5 (Q): N 123.036 123.036 119.476 3.560 RESID 5 (Q): HA 4.877 4.877 5.083 -0.206 RESID 5 (Q): C 175.122 175.122 175.437 -0.315 RESID 5 (Q): CA 54.558 54.558 54.197 0.361 RESID 5 (Q): CB 31.592 31.592 30.503 1.089 RESID 6 (C): N 125.821 125.821 122.464 3.357 RESID 6 (C): HA 4.277 4.277 4.754 -0.477 RESID 6 (C): C 176.578 176.578 175.531 1.047 RESID 6 (C): CA 60.245 60.245 59.385 0.860 RESID 6 (C): CB 30.278 30.278 29.317 0.961 RESID 7 (D): N 129.841 129.841 127.880 1.961 RESID 7 (D): HA 4.216 4.216 4.378 -0.162 RESID 7 (D): C 175.676 175.676 176.151 -0.475 RESID 7 (D): CA 56.350 56.350 56.745 -0.395 RESID 7 (D): CB 40.743 40.743 40.768 -0.025 RESID 8 (Y): N 119.023 119.023 116.306 2.717 RESID 8 (Y): HA 4.240 4.240 4.700 -0.460 RESID 8 (Y): C 176.440 176.440 176.868 -0.428 RESID 8 (Y): CA 59.546 59.546 58.537 1.009 RESID 8 (Y): CB 38.060 38.060 38.671 -0.611 RESID 9 (C): N 115.815 115.815 118.104 -2.289 RESID 9 (C): HA 5.038 5.038 4.806 0.232 RESID 9 (C): C 175.815 175.815 176.305 -0.490 RESID 9 (C): CA 58.310 58.310 60.098 -1.788 RESID 9 (C): CB 32.273 32.273 29.369 2.904 RESID 10 (G): N 111.402 111.402 109.004 2.398 RESID 10 (G): C 173.932 173.932 173.435 0.497 RESID 10 (G): CA 46.039 46.039 45.549 0.490 RESID 11 (R): N 122.427 122.427 121.090 1.337 RESID 11 (R): HA 3.928 3.928 4.262 -0.334 RESID 11 (R): C 174.220 174.220 174.800 -0.580 RESID 11 (R): CA 57.602 57.602 53.713 3.889 RESID 11 (R): CB 31.248 31.248 30.982 0.266 RESID 12 (S): N 115.605 115.605 120.881 -5.276 RESID 12 (S): HA 4.896 4.896 4.523 0.373 RESID 12 (S): C 172.775 172.775 173.864 -1.089 RESID 12 (S): CA 57.311 57.311 57.130 0.181 RESID 12 (S): CB 65.516 65.516 63.275 2.241 RESID 13 (F): N 118.534 118.534 125.564 -7.030 RESID 13 (F): HA 4.591 4.591 4.623 -0.032 RESID 13 (F): C 175.330 175.330 176.292 -0.962 RESID 13 (F): CA 57.369 57.369 57.347 0.022 RESID 13 (F): CB 43.443 43.443 40.327 3.116 RESID 14 (S): N 114.545 114.545 117.159 -2.614 RESID 14 (S): HA 4.491 4.491 4.570 -0.079 RESID 14 (S): C 173.113 173.113 173.761 -0.648 RESID 14 (S): CA 59.545 59.545 59.728 -0.183 RESID 14 (S): CB 64.037 64.037 63.784 0.253 RESID 15 (D): N 117.860 117.860 120.555 -2.695 RESID 15 (D): HA 4.704 4.704 4.895 -0.191 RESID 15 (D): CA 51.697 51.697 51.131 0.566 RESID 15 (D): CB 42.344 42.344 43.583 -1.239 RESID 16 (P): HA 3.556 3.556 4.053 -0.497 RESID 16 (P): C 178.801 178.801 177.125 1.676 RESID 16 (P): CA 64.377 64.377 64.116 0.261 RESID 16 (P): CB 31.568 31.568 31.699 -0.131 RESID 17 (T): N 117.621 117.621 113.466 4.155 RESID 17 (T): HA 3.759 3.759 3.964 -0.205 RESID 17 (T): C 176.424 176.424 176.140 0.284 RESID 17 (T): CA 66.554 66.554 66.374 0.180 RESID 17 (T): CB 67.664 67.664 68.756 -1.092 RESID 18 (S): N 119.883 119.883 116.907 2.976 RESID 18 (S): HA 3.871 3.871 4.224 -0.353 RESID 18 (S): C 177.038 177.038 176.349 0.689 RESID 18 (S): CA 61.906 61.906 61.768 0.138 RESID 18 (S): CB 61.877 61.877 62.852 -0.975 RESID 19 (K): N 121.563 121.563 121.507 0.056 RESID 19 (K): HA 2.613 2.613 3.164 -0.551 RESID 19 (K): C 176.639 176.639 177.570 -0.931 RESID 19 (K): CA 59.487 59.487 58.029 1.458 RESID 19 (K): CB 31.586 31.586 31.750 -0.164 RESID 20 (M): N 118.908 118.908 119.784 -0.876 RESID 20 (M): HA 3.927 3.927 4.289 -0.362 RESID 20 (M): C 178.910 178.910 177.937 0.973 RESID 20 (M): CA 58.719 58.719 56.982 1.737 RESID 20 (M): CB 31.756 31.756 32.567 -0.811 RESID 21 (R): N 118.164 118.164 119.590 -1.426 RESID 21 (R): HA 3.905 3.905 4.147 -0.242 RESID 21 (R): C 179.107 179.107 178.923 0.184 RESID 21 (R): CA 58.807 58.807 59.228 -0.421 RESID 21 (R): CB 30.101 30.101 29.277 0.824 RESID 22 (H): N 117.794 117.794 118.438 -0.644 RESID 22 (H): HA 4.167 4.167 4.129 0.038 RESID 22 (H): C 178.014 178.014 177.095 0.919 RESID 22 (H): CA 58.912 58.912 59.354 -0.442 RESID 22 (H): CB 27.921 27.921 29.524 -1.603 RESID 23 (L): N 122.319 122.319 117.207 5.112 RESID 23 (L): HA 3.784 3.784 4.257 -0.473 RESID 23 (L): C 179.021 179.021 178.287 0.734 RESID 23 (L): CA 58.592 58.592 56.950 1.641 RESID 23 (L): CB 41.658 41.658 41.765 -0.107 RESID 24 (E): N 116.297 116.297 117.373 -1.076 RESID 24 (E): HA 3.992 3.992 4.266 -0.274 RESID 24 (E): C 178.251 178.251 179.074 -0.823 RESID 24 (E): CA 58.329 58.329 58.672 -0.343 RESID 24 (E): CB 29.417 29.417 29.914 -0.497 RESID 25 (T): N 108.890 108.890 116.132 -7.242 RESID 25 (T): HA 4.010 4.010 4.323 -0.313 RESID 25 (T): C 175.170 175.170 175.185 -0.015 RESID 25 (T): CA 63.499 63.499 64.619 -1.120 RESID 25 (T): CB 69.177 69.177 68.353 0.824 RESID 26 (H): N 118.044 118.044 120.526 -2.482 RESID 26 (H): HA 4.467 4.467 4.223 0.244 RESID 26 (H): CA 55.261 55.261 57.666 -2.405 RESID 26 (H): CB 28.642 28.642 29.534 -0.892 N HA C CA CB H RESID 4 (Y): -6.134 -0.119 -1.100 -0.443 2.101 ----- RESID 5 (Q): 3.560 -0.206 -0.315 0.361 1.089 ----- RESID 6 (C): 3.357 -0.477 1.047 0.860 0.961 ----- RESID 7 (D): 1.961 -0.162 -0.475 -0.395 -0.025 ----- RESID 8 (Y): 2.717 -0.460 -0.428 1.009 -0.611 ----- RESID 9 (C): -2.289 0.232 -0.490 -1.788 2.904 ----- RESID 10 (G): 2.398 ----- 0.497 0.490 ----- ----- RESID 11 (R): 1.337 -0.334 -0.580 3.889 0.266 ----- RESID 12 (S): -5.276 0.373 -1.089 0.181 2.241 ----- RESID 13 (F): -7.030 -0.032 -0.962 0.022 3.116 ----- RESID 14 (S): -2.614 -0.079 -0.648 -0.183 0.253 ----- RESID 15 (D): -2.695 -0.191 ----- 0.566 -1.239 ----- RESID 16 (P): ----- -0.497 1.676 0.261 -0.131 ----- RESID 17 (T): 4.155 -0.205 0.284 0.180 -1.092 ----- RESID 18 (S): 2.976 -0.353 0.689 0.138 -0.975 ----- RESID 19 (K): 0.056 -0.551 -0.931 1.458 -0.164 ----- RESID 20 (M): -0.876 -0.362 0.973 1.737 -0.811 ----- RESID 21 (R): -1.426 -0.242 0.184 -0.421 0.824 ----- RESID 22 (H): -0.644 0.038 0.919 -0.442 -1.603 ----- RESID 23 (L): 5.112 -0.473 0.734 1.641 -0.107 ----- RESID 24 (E): -1.076 -0.274 -0.823 -0.343 -0.497 ----- RESID 25 (T): -7.242 -0.313 -0.015 -1.120 0.824 ----- RESID 26 (H): -2.482 0.244 ----- -2.405 -0.892 ----- DATA CS_STAT_INFO N RMS: 3.644 ppm Count: 22 Average Difference: 0.552 +/- 3.687 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 24 Average Difference: 0.179 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 22 Average Difference: 0.046 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 1.249 ppm Count: 24 Average Difference: -0.256 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.313 ppm Count: 23 Average Difference: -0.267 +/- 1.314 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.515 -0.368 RESID 3 (P): C 176.083 176.083 176.003 0.080 RESID 3 (P): CA 63.415 63.415 62.014 1.401 RESID 3 (P): CB 31.877 31.877 32.750 -0.873 RESID 4 (Y): N 117.838 117.838 120.686 -2.848 RESID 4 (Y): HA 4.460 4.460 4.713 -0.253 RESID 4 (Y): C 174.569 174.569 175.644 -1.075 RESID 4 (Y): CA 56.770 56.770 56.810 -0.040 RESID 4 (Y): CB 38.430 38.430 37.071 1.359 RESID 5 (Q): N 123.036 123.036 121.216 1.820 RESID 5 (Q): HA 4.877 4.877 4.937 -0.060 RESID 5 (Q): C 175.122 175.122 175.187 -0.065 RESID 5 (Q): CA 54.558 54.558 54.792 -0.234 RESID 5 (Q): CB 31.592 31.592 30.039 1.553 RESID 6 (C): N 125.821 125.821 121.962 3.859 RESID 6 (C): HA 4.277 4.277 4.658 -0.381 RESID 6 (C): C 176.578 176.578 175.754 0.824 RESID 6 (C): CA 60.245 60.245 59.896 0.349 RESID 6 (C): CB 30.278 30.278 28.972 1.306 RESID 7 (D): N 129.841 129.841 129.555 0.286 RESID 7 (D): HA 4.216 4.216 4.362 -0.146 RESID 7 (D): C 175.676 175.676 175.778 -0.102 RESID 7 (D): CA 56.350 56.350 56.601 -0.251 RESID 7 (D): CB 40.743 40.743 40.437 0.306 RESID 8 (Y): N 119.023 119.023 115.303 3.720 RESID 8 (Y): HA 4.240 4.240 4.677 -0.437 RESID 8 (Y): C 176.440 176.440 175.849 0.591 RESID 8 (Y): CA 59.546 59.546 57.893 1.653 RESID 8 (Y): CB 38.060 38.060 38.167 -0.107 RESID 9 (C): N 115.815 115.815 117.010 -1.195 RESID 9 (C): HA 5.038 5.038 4.837 0.201 RESID 9 (C): C 175.815 175.815 176.172 -0.357 RESID 9 (C): CA 58.310 58.310 59.931 -1.621 RESID 9 (C): CB 32.273 32.273 31.078 1.196 RESID 10 (G): N 111.402 111.402 109.903 1.499 RESID 10 (G): C 173.932 173.932 173.480 0.452 RESID 10 (G): CA 46.039 46.039 45.453 0.586 RESID 11 (R): N 122.427 122.427 121.104 1.323 RESID 11 (R): HA 3.928 3.928 4.223 -0.295 RESID 11 (R): C 174.220 174.220 175.183 -0.963 RESID 11 (R): CA 57.602 57.602 55.559 2.042 RESID 11 (R): CB 31.248 31.248 30.804 0.444 RESID 12 (S): N 115.605 115.605 120.540 -4.935 RESID 12 (S): HA 4.896 4.896 4.530 0.366 RESID 12 (S): C 172.775 172.775 173.465 -0.690 RESID 12 (S): CA 57.311 57.311 57.688 -0.377 RESID 12 (S): CB 65.516 65.516 63.230 2.286 RESID 13 (F): N 118.534 118.534 125.511 -6.977 RESID 13 (F): HA 4.591 4.591 4.679 -0.088 RESID 13 (F): C 175.330 175.330 176.418 -1.088 RESID 13 (F): CA 57.369 57.369 57.263 0.106 RESID 13 (F): CB 43.443 43.443 40.662 2.781 RESID 14 (S): N 114.545 114.545 117.347 -2.802 RESID 14 (S): HA 4.491 4.491 4.569 -0.078 RESID 14 (S): C 173.113 173.113 173.626 -0.513 RESID 14 (S): CA 59.545 59.545 59.278 0.267 RESID 14 (S): CB 64.037 64.037 63.572 0.465 RESID 15 (D): N 117.860 117.860 120.836 -2.976 RESID 15 (D): HA 4.704 4.704 5.131 -0.427 RESID 15 (D): CA 51.697 51.697 52.142 -0.445 RESID 15 (D): CB 42.344 42.344 43.671 -1.327 RESID 16 (P): HA 3.556 3.556 3.913 -0.357 RESID 16 (P): C 178.801 178.801 177.537 1.264 RESID 16 (P): CA 64.377 64.377 64.733 -0.356 RESID 16 (P): CB 31.568 31.568 31.315 0.253 RESID 17 (T): N 117.621 117.621 108.871 8.750 RESID 17 (T): HA 3.759 3.759 4.115 -0.356 RESID 17 (T): C 176.424 176.424 176.684 -0.260 RESID 17 (T): CA 66.554 66.554 64.904 1.650 RESID 17 (T): CB 67.664 67.664 68.635 -0.971 RESID 18 (S): N 119.883 119.883 118.195 1.688 RESID 18 (S): HA 3.871 3.871 4.245 -0.374 RESID 18 (S): C 177.038 177.038 176.336 0.702 RESID 18 (S): CA 61.906 61.906 61.589 0.317 RESID 18 (S): CB 61.877 61.877 62.598 -0.721 RESID 19 (K): N 121.563 121.563 120.667 0.896 RESID 19 (K): HA 2.613 2.613 3.522 -0.909 RESID 19 (K): C 176.639 176.639 177.904 -1.265 RESID 19 (K): CA 59.487 59.487 58.322 1.165 RESID 19 (K): CB 31.586 31.586 32.098 -0.512 RESID 20 (M): N 118.908 118.908 120.171 -1.263 RESID 20 (M): HA 3.927 3.927 4.380 -0.453 RESID 20 (M): C 178.910 178.910 177.569 1.341 RESID 20 (M): CA 58.719 58.719 57.223 1.496 RESID 20 (M): CB 31.756 31.756 32.673 -0.917 RESID 21 (R): N 118.164 118.164 119.302 -1.138 RESID 21 (R): HA 3.905 3.905 4.251 -0.346 RESID 21 (R): C 179.107 179.107 178.856 0.251 RESID 21 (R): CA 58.807 58.807 58.167 0.639 RESID 21 (R): CB 30.101 30.101 28.953 1.148 RESID 22 (H): N 117.794 117.794 119.411 -1.617 RESID 22 (H): HA 4.167 4.167 4.291 -0.124 RESID 22 (H): C 178.014 178.014 177.247 0.767 RESID 22 (H): CA 58.912 58.912 59.457 -0.545 RESID 22 (H): CB 27.921 27.921 29.649 -1.728 RESID 23 (L): N 122.319 122.319 120.338 1.981 RESID 23 (L): HA 3.784 3.784 4.254 -0.470 RESID 23 (L): C 179.021 179.021 179.268 -0.247 RESID 23 (L): CA 58.592 58.592 58.309 0.283 RESID 23 (L): CB 41.658 41.658 42.074 -0.416 RESID 24 (E): N 116.297 116.297 116.784 -0.487 RESID 24 (E): HA 3.992 3.992 4.150 -0.158 RESID 24 (E): C 178.251 178.251 178.734 -0.483 RESID 24 (E): CA 58.329 58.329 59.074 -0.745 RESID 24 (E): CB 29.417 29.417 29.034 0.383 RESID 25 (T): N 108.890 108.890 115.104 -6.214 RESID 25 (T): HA 4.010 4.010 4.183 -0.173 RESID 25 (T): C 175.170 175.170 174.396 0.774 RESID 25 (T): CA 63.499 63.499 64.576 -1.077 RESID 25 (T): CB 69.177 69.177 68.376 0.801 RESID 26 (H): N 118.044 118.044 117.730 0.314 RESID 26 (H): HA 4.467 4.467 4.336 0.131 RESID 26 (H): CA 55.261 55.261 58.396 -3.135 RESID 26 (H): CB 28.642 28.642 30.114 -1.472 N HA C CA CB H RESID 4 (Y): -2.848 -0.253 -1.075 -0.040 1.359 ----- RESID 5 (Q): 1.820 -0.060 -0.065 -0.234 1.553 ----- RESID 6 (C): 3.859 -0.381 0.824 0.349 1.306 ----- RESID 7 (D): 0.286 -0.146 -0.102 -0.251 0.306 ----- RESID 8 (Y): 3.720 -0.437 0.591 1.653 -0.107 ----- RESID 9 (C): -1.195 0.201 -0.357 -1.621 1.196 ----- RESID 10 (G): 1.499 ----- 0.452 0.586 ----- ----- RESID 11 (R): 1.323 -0.295 -0.963 2.042 0.444 ----- RESID 12 (S): -4.935 0.366 -0.690 -0.377 2.286 ----- RESID 13 (F): -6.977 -0.088 -1.088 0.106 2.781 ----- RESID 14 (S): -2.802 -0.078 -0.513 0.267 0.465 ----- RESID 15 (D): -2.976 -0.427 ----- -0.445 -1.327 ----- RESID 16 (P): ----- -0.357 1.264 -0.356 0.253 ----- RESID 17 (T): 8.750 -0.356 -0.260 1.650 -0.971 ----- RESID 18 (S): 1.688 -0.374 0.702 0.317 -0.721 ----- RESID 19 (K): 0.896 -0.909 -1.265 1.165 -0.512 ----- RESID 20 (M): -1.263 -0.453 1.341 1.496 -0.917 ----- RESID 21 (R): -1.138 -0.346 0.251 0.639 1.148 ----- RESID 22 (H): -1.617 -0.124 0.767 -0.545 -1.728 ----- RESID 23 (L): 1.981 -0.470 -0.247 0.283 -0.416 ----- RESID 24 (E): -0.487 -0.158 -0.483 -0.745 0.383 ----- RESID 25 (T): -6.214 -0.173 0.774 -1.077 0.801 ----- RESID 26 (H): 0.314 0.131 ----- -3.135 -1.472 ----- DATA CS_STAT_INFO N RMS: 3.464 ppm Count: 22 Average Difference: 0.287 +/- 3.533 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 24 Average Difference: 0.209 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.753 ppm Count: 22 Average Difference: 0.003 +/- 0.771 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 24 Average Difference: -0.130 +/- 1.160 ppm DATA CS_STAT_INFO CB RMS: 1.206 ppm Count: 23 Average Difference: -0.228 +/- 1.211 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.438 -0.291 RESID 3 (P): C 176.083 176.083 175.415 0.668 RESID 3 (P): CA 63.415 63.415 62.137 1.278 RESID 3 (P): CB 31.877 31.877 32.403 -0.526 RESID 4 (Y): N 117.838 117.838 120.393 -2.555 RESID 4 (Y): HA 4.460 4.460 4.683 -0.223 RESID 4 (Y): C 174.569 174.569 175.440 -0.871 RESID 4 (Y): CA 56.770 56.770 56.948 -0.178 RESID 4 (Y): CB 38.430 38.430 40.049 -1.619 RESID 5 (Q): N 123.036 123.036 124.254 -1.218 RESID 5 (Q): HA 4.877 4.877 4.582 0.295 RESID 5 (Q): C 175.122 175.122 174.861 0.261 RESID 5 (Q): CA 54.558 54.558 55.813 -1.255 RESID 5 (Q): CB 31.592 31.592 30.126 1.466 RESID 6 (C): N 125.821 125.821 126.972 -1.151 RESID 6 (C): HA 4.277 4.277 4.565 -0.288 RESID 6 (C): C 176.578 176.578 175.906 0.672 RESID 6 (C): CA 60.245 60.245 59.874 0.371 RESID 6 (C): CB 30.278 30.278 28.814 1.464 RESID 7 (D): N 129.841 129.841 129.683 0.158 RESID 7 (D): HA 4.216 4.216 4.395 -0.179 RESID 7 (D): C 175.676 175.676 175.758 -0.082 RESID 7 (D): CA 56.350 56.350 56.428 -0.078 RESID 7 (D): CB 40.743 40.743 40.501 0.242 RESID 8 (Y): N 119.023 119.023 115.804 3.219 RESID 8 (Y): HA 4.240 4.240 4.655 -0.415 RESID 8 (Y): C 176.440 176.440 176.078 0.362 RESID 8 (Y): CA 59.546 59.546 58.284 1.262 RESID 8 (Y): CB 38.060 38.060 38.453 -0.392 RESID 9 (C): N 115.815 115.815 117.014 -1.199 RESID 9 (C): HA 5.038 5.038 4.831 0.207 RESID 9 (C): C 175.815 175.815 176.118 -0.303 RESID 9 (C): CA 58.310 58.310 59.678 -1.368 RESID 9 (C): CB 32.273 32.273 30.683 1.590 RESID 10 (G): N 111.402 111.402 109.377 2.025 RESID 10 (G): C 173.932 173.932 173.155 0.777 RESID 10 (G): CA 46.039 46.039 45.340 0.699 RESID 11 (R): N 122.427 122.427 120.803 1.624 RESID 11 (R): HA 3.928 3.928 4.249 -0.321 RESID 11 (R): C 174.220 174.220 174.633 -0.413 RESID 11 (R): CA 57.602 57.602 55.453 2.149 RESID 11 (R): CB 31.248 31.248 31.102 0.146 RESID 12 (S): N 115.605 115.605 121.609 -6.004 RESID 12 (S): HA 4.896 4.896 4.681 0.215 RESID 12 (S): C 172.775 172.775 173.541 -0.766 RESID 12 (S): CA 57.311 57.311 58.308 -0.997 RESID 12 (S): CB 65.516 65.516 63.603 1.913 RESID 13 (F): N 118.534 118.534 126.228 -7.694 RESID 13 (F): HA 4.591 4.591 4.596 -0.005 RESID 13 (F): C 175.330 175.330 176.401 -1.071 RESID 13 (F): CA 57.369 57.369 57.493 -0.124 RESID 13 (F): CB 43.443 43.443 40.195 3.248 RESID 14 (S): N 114.545 114.545 117.839 -3.294 RESID 14 (S): HA 4.491 4.491 4.489 0.002 RESID 14 (S): C 173.113 173.113 173.136 -0.023 RESID 14 (S): CA 59.545 59.545 58.055 1.490 RESID 14 (S): CB 64.037 64.037 62.946 1.091 RESID 15 (D): N 117.860 117.860 119.773 -1.913 RESID 15 (D): HA 4.704 4.704 5.125 -0.421 RESID 15 (D): CA 51.697 51.697 50.926 0.770 RESID 15 (D): CB 42.344 42.344 41.209 1.135 RESID 16 (P): HA 3.556 3.556 4.184 -0.628 RESID 16 (P): C 178.801 178.801 177.691 1.110 RESID 16 (P): CA 64.377 64.377 65.324 -0.947 RESID 16 (P): CB 31.568 31.568 31.997 -0.429 RESID 17 (T): N 117.621 117.621 111.890 5.731 RESID 17 (T): HA 3.759 3.759 4.147 -0.388 RESID 17 (T): C 176.424 176.424 176.542 -0.118 RESID 17 (T): CA 66.554 66.554 65.227 1.327 RESID 17 (T): CB 67.664 67.664 68.686 -1.022 RESID 18 (S): N 119.883 119.883 117.224 2.659 RESID 18 (S): HA 3.871 3.871 4.270 -0.399 RESID 18 (S): C 177.038 177.038 176.019 1.019 RESID 18 (S): CA 61.906 61.906 61.413 0.493 RESID 18 (S): CB 61.877 61.877 62.998 -1.121 RESID 19 (K): N 121.563 121.563 121.727 -0.164 RESID 19 (K): HA 2.613 2.613 3.460 -0.847 RESID 19 (K): C 176.639 176.639 178.215 -1.576 RESID 19 (K): CA 59.487 59.487 58.921 0.566 RESID 19 (K): CB 31.586 31.586 32.147 -0.561 RESID 20 (M): N 118.908 118.908 119.699 -0.791 RESID 20 (M): HA 3.927 3.927 4.279 -0.352 RESID 20 (M): C 178.910 178.910 178.116 0.794 RESID 20 (M): CA 58.719 58.719 57.915 0.804 RESID 20 (M): CB 31.756 31.756 32.123 -0.367 RESID 21 (R): N 118.164 118.164 118.567 -0.403 RESID 21 (R): HA 3.905 3.905 4.214 -0.309 RESID 21 (R): C 179.107 179.107 178.954 0.153 RESID 21 (R): CA 58.807 58.807 58.979 -0.172 RESID 21 (R): CB 30.101 30.101 29.865 0.236 RESID 22 (H): N 117.794 117.794 121.005 -3.211 RESID 22 (H): HA 4.167 4.167 4.311 -0.144 RESID 22 (H): C 178.014 178.014 177.197 0.817 RESID 22 (H): CA 58.912 58.912 59.537 -0.625 RESID 22 (H): CB 27.921 27.921 29.642 -1.721 RESID 23 (L): N 122.319 122.319 119.476 2.843 RESID 23 (L): HA 3.784 3.784 4.404 -0.620 RESID 23 (L): C 179.021 179.021 179.364 -0.343 RESID 23 (L): CA 58.592 58.592 58.233 0.358 RESID 23 (L): CB 41.658 41.658 42.081 -0.423 RESID 24 (E): N 116.297 116.297 119.142 -2.845 RESID 24 (E): HA 3.992 3.992 4.042 -0.050 RESID 24 (E): C 178.251 178.251 178.257 -0.006 RESID 24 (E): CA 58.329 58.329 59.578 -1.249 RESID 24 (E): CB 29.417 29.417 29.778 -0.361 RESID 25 (T): N 108.890 108.890 110.946 -2.056 RESID 25 (T): HA 4.010 4.010 4.242 -0.232 RESID 25 (T): C 175.170 175.170 175.863 -0.693 RESID 25 (T): CA 63.499 63.499 63.227 0.272 RESID 25 (T): CB 69.177 69.177 68.189 0.988 RESID 26 (H): N 118.044 118.044 120.932 -2.888 RESID 26 (H): HA 4.467 4.467 4.533 -0.066 RESID 26 (H): CA 55.261 55.261 57.346 -2.085 RESID 26 (H): CB 28.642 28.642 28.912 -0.270 N HA C CA CB H RESID 4 (Y): -2.555 -0.223 -0.871 -0.178 -1.619 ----- RESID 5 (Q): -1.218 0.295 0.261 -1.255 1.466 ----- RESID 6 (C): -1.151 -0.288 0.672 0.371 1.464 ----- RESID 7 (D): 0.158 -0.179 -0.082 -0.078 0.242 ----- RESID 8 (Y): 3.219 -0.415 0.362 1.262 -0.392 ----- RESID 9 (C): -1.199 0.207 -0.303 -1.368 1.590 ----- RESID 10 (G): 2.025 ----- 0.777 0.699 ----- ----- RESID 11 (R): 1.624 -0.321 -0.413 2.149 0.146 ----- RESID 12 (S): -6.004 0.215 -0.766 -0.997 1.913 ----- RESID 13 (F): -7.694 -0.005 -1.071 -0.124 3.248 ----- RESID 14 (S): -3.294 0.002 -0.023 1.490 1.091 ----- RESID 15 (D): -1.913 -0.421 ----- 0.770 1.135 ----- RESID 16 (P): ----- -0.628 1.110 -0.947 -0.429 ----- RESID 17 (T): 5.731 -0.388 -0.118 1.327 -1.022 ----- RESID 18 (S): 2.659 -0.399 1.019 0.493 -1.121 ----- RESID 19 (K): -0.164 -0.847 -1.576 0.566 -0.561 ----- RESID 20 (M): -0.791 -0.352 0.794 0.804 -0.367 ----- RESID 21 (R): -0.403 -0.309 0.153 -0.172 0.236 ----- RESID 22 (H): -3.211 -0.144 0.817 -0.625 -1.721 ----- RESID 23 (L): 2.843 -0.620 -0.343 0.358 -0.423 ----- RESID 24 (E): -2.845 -0.050 -0.006 -1.249 -0.361 ----- RESID 25 (T): -2.056 -0.232 -0.693 0.272 0.988 ----- RESID 26 (H): -2.888 -0.066 ----- -2.085 -0.270 ----- DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 22 Average Difference: 0.869 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 24 Average Difference: 0.207 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.712 ppm Count: 22 Average Difference: -0.017 +/- 0.728 ppm DATA CS_STAT_INFO CA RMS: 1.044 ppm Count: 24 Average Difference: -0.115 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.215 ppm Count: 23 Average Difference: -0.205 +/- 1.225 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.551 -0.404 RESID 3 (P): C 176.083 176.083 175.495 0.588 RESID 3 (P): CA 63.415 63.415 62.467 0.948 RESID 3 (P): CB 31.877 31.877 32.105 -0.228 RESID 4 (Y): N 117.838 117.838 123.842 -6.004 RESID 4 (Y): HA 4.460 4.460 4.607 -0.147 RESID 4 (Y): C 174.569 174.569 175.391 -0.822 RESID 4 (Y): CA 56.770 56.770 56.960 -0.190 RESID 4 (Y): CB 38.430 38.430 37.823 0.607 RESID 5 (Q): N 123.036 123.036 124.361 -1.325 RESID 5 (Q): HA 4.877 4.877 4.502 0.375 RESID 5 (Q): C 175.122 175.122 175.243 -0.121 RESID 5 (Q): CA 54.558 54.558 55.574 -1.016 RESID 5 (Q): CB 31.592 31.592 30.141 1.451 RESID 6 (C): N 125.821 125.821 127.814 -1.993 RESID 6 (C): HA 4.277 4.277 4.618 -0.341 RESID 6 (C): C 176.578 176.578 175.420 1.158 RESID 6 (C): CA 60.245 60.245 59.488 0.757 RESID 6 (C): CB 30.278 30.278 28.477 1.801 RESID 7 (D): N 129.841 129.841 129.761 0.080 RESID 7 (D): HA 4.216 4.216 4.424 -0.208 RESID 7 (D): C 175.676 175.676 175.878 -0.202 RESID 7 (D): CA 56.350 56.350 56.366 -0.016 RESID 7 (D): CB 40.743 40.743 40.488 0.255 RESID 8 (Y): N 119.023 119.023 116.906 2.117 RESID 8 (Y): HA 4.240 4.240 4.602 -0.362 RESID 8 (Y): C 176.440 176.440 176.772 -0.332 RESID 8 (Y): CA 59.546 59.546 58.836 0.710 RESID 8 (Y): CB 38.060 38.060 38.412 -0.352 RESID 9 (C): N 115.815 115.815 118.309 -2.494 RESID 9 (C): HA 5.038 5.038 4.644 0.394 RESID 9 (C): C 175.815 175.815 176.314 -0.499 RESID 9 (C): CA 58.310 58.310 60.735 -2.425 RESID 9 (C): CB 32.273 32.273 29.342 2.931 RESID 10 (G): N 111.402 111.402 108.262 3.140 RESID 10 (G): C 173.932 173.932 173.399 0.533 RESID 10 (G): CA 46.039 46.039 45.232 0.807 RESID 11 (R): N 122.427 122.427 120.762 1.665 RESID 11 (R): HA 3.928 3.928 4.265 -0.337 RESID 11 (R): C 174.220 174.220 174.503 -0.283 RESID 11 (R): CA 57.602 57.602 54.494 3.108 RESID 11 (R): CB 31.248 31.248 31.281 -0.033 RESID 12 (S): N 115.605 115.605 120.375 -4.770 RESID 12 (S): HA 4.896 4.896 4.488 0.408 RESID 12 (S): C 172.775 172.775 173.423 -0.648 RESID 12 (S): CA 57.311 57.311 57.419 -0.107 RESID 12 (S): CB 65.516 65.516 63.725 1.790 RESID 13 (F): N 118.534 118.534 127.057 -8.523 RESID 13 (F): HA 4.591 4.591 4.721 -0.130 RESID 13 (F): C 175.330 175.330 176.318 -0.988 RESID 13 (F): CA 57.369 57.369 57.217 0.152 RESID 13 (F): CB 43.443 43.443 40.208 3.235 RESID 14 (S): N 114.545 114.545 116.950 -2.405 RESID 14 (S): HA 4.491 4.491 4.532 -0.041 RESID 14 (S): C 173.113 173.113 173.916 -0.803 RESID 14 (S): CA 59.545 59.545 59.426 0.119 RESID 14 (S): CB 64.037 64.037 63.756 0.281 RESID 15 (D): N 117.860 117.860 120.811 -2.951 RESID 15 (D): HA 4.704 4.704 5.099 -0.395 RESID 15 (D): CA 51.697 51.697 50.566 1.131 RESID 15 (D): CB 42.344 42.344 43.186 -0.842 RESID 16 (P): HA 3.556 3.556 3.596 -0.040 RESID 16 (P): C 178.801 178.801 177.487 1.314 RESID 16 (P): CA 64.377 64.377 64.549 -0.173 RESID 16 (P): CB 31.568 31.568 31.834 -0.266 RESID 17 (T): N 117.621 117.621 113.405 4.216 RESID 17 (T): HA 3.759 3.759 4.183 -0.424 RESID 17 (T): C 176.424 176.424 176.282 0.142 RESID 17 (T): CA 66.554 66.554 65.999 0.555 RESID 17 (T): CB 67.664 67.664 68.965 -1.301 RESID 18 (S): N 119.883 119.883 116.977 2.906 RESID 18 (S): HA 3.871 3.871 4.168 -0.297 RESID 18 (S): C 177.038 177.038 176.163 0.875 RESID 18 (S): CA 61.906 61.906 61.234 0.672 RESID 18 (S): CB 61.877 61.877 63.062 -1.185 RESID 19 (K): N 121.563 121.563 120.607 0.956 RESID 19 (K): HA 2.613 2.613 3.699 -1.086 RESID 19 (K): C 176.639 176.639 178.076 -1.437 RESID 19 (K): CA 59.487 59.487 58.580 0.907 RESID 19 (K): CB 31.586 31.586 32.194 -0.608 RESID 20 (M): N 118.908 118.908 119.508 -0.600 RESID 20 (M): HA 3.927 3.927 4.347 -0.420 RESID 20 (M): C 178.910 178.910 177.934 0.976 RESID 20 (M): CA 58.719 58.719 56.756 1.963 RESID 20 (M): CB 31.756 31.756 32.533 -0.777 RESID 21 (R): N 118.164 118.164 119.841 -1.677 RESID 21 (R): HA 3.905 3.905 3.931 -0.026 RESID 21 (R): C 179.107 179.107 178.482 0.625 RESID 21 (R): CA 58.807 58.807 59.879 -1.072 RESID 21 (R): CB 30.101 30.101 30.159 -0.058 RESID 22 (H): N 117.794 117.794 119.809 -2.015 RESID 22 (H): HA 4.167 4.167 4.300 -0.133 RESID 22 (H): C 178.014 178.014 177.384 0.630 RESID 22 (H): CA 58.912 58.912 59.302 -0.390 RESID 22 (H): CB 27.921 27.921 29.574 -1.653 RESID 23 (L): N 122.319 122.319 118.830 3.489 RESID 23 (L): HA 3.784 3.784 4.260 -0.476 RESID 23 (L): C 179.021 179.021 179.031 -0.010 RESID 23 (L): CA 58.592 58.592 57.725 0.867 RESID 23 (L): CB 41.658 41.658 41.052 0.606 RESID 24 (E): N 116.297 116.297 117.979 -1.682 RESID 24 (E): HA 3.992 3.992 4.222 -0.230 RESID 24 (E): C 178.251 178.251 179.157 -0.906 RESID 24 (E): CA 58.329 58.329 59.092 -0.763 RESID 24 (E): CB 29.417 29.417 29.536 -0.119 RESID 25 (T): N 108.890 108.890 116.006 -7.116 RESID 25 (T): HA 4.010 4.010 4.064 -0.054 RESID 25 (T): C 175.170 175.170 175.752 -0.582 RESID 25 (T): CA 63.499 63.499 66.189 -2.690 RESID 25 (T): CB 69.177 69.177 68.488 0.689 RESID 26 (H): N 118.044 118.044 117.142 0.902 RESID 26 (H): HA 4.467 4.467 4.354 0.113 RESID 26 (H): CA 55.261 55.261 57.942 -2.681 RESID 26 (H): CB 28.642 28.642 29.344 -0.702 N HA C CA CB H RESID 4 (Y): -6.004 -0.147 -0.822 -0.190 0.607 ----- RESID 5 (Q): -1.325 0.375 -0.121 -1.016 1.451 ----- RESID 6 (C): -1.993 -0.341 1.158 0.757 1.801 ----- RESID 7 (D): 0.080 -0.208 -0.202 -0.016 0.255 ----- RESID 8 (Y): 2.117 -0.362 -0.332 0.710 -0.352 ----- RESID 9 (C): -2.494 0.394 -0.499 -2.425 2.931 ----- RESID 10 (G): 3.140 ----- 0.533 0.807 ----- ----- RESID 11 (R): 1.665 -0.337 -0.283 3.108 -0.033 ----- RESID 12 (S): -4.770 0.408 -0.648 -0.107 1.790 ----- RESID 13 (F): -8.523 -0.130 -0.988 0.152 3.235 ----- RESID 14 (S): -2.405 -0.041 -0.803 0.119 0.281 ----- RESID 15 (D): -2.951 -0.395 ----- 1.131 -0.842 ----- RESID 16 (P): ----- -0.040 1.314 -0.173 -0.266 ----- RESID 17 (T): 4.216 -0.424 0.142 0.555 -1.301 ----- RESID 18 (S): 2.906 -0.297 0.875 0.672 -1.185 ----- RESID 19 (K): 0.956 -1.086 -1.437 0.907 -0.608 ----- RESID 20 (M): -0.600 -0.420 0.976 1.963 -0.777 ----- RESID 21 (R): -1.677 -0.026 0.625 -1.072 -0.058 ----- RESID 22 (H): -2.015 -0.133 0.630 -0.390 -1.653 ----- RESID 23 (L): 3.489 -0.476 -0.010 0.867 0.606 ----- RESID 24 (E): -1.682 -0.230 -0.906 -0.763 -0.119 ----- RESID 25 (T): -7.116 -0.054 -0.582 -2.690 0.689 ----- RESID 26 (H): 0.902 0.113 ----- -2.681 -0.702 ----- DATA CS_STAT_INFO N RMS: 3.541 ppm Count: 22 Average Difference: 1.095 +/- 3.447 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 24 Average Difference: 0.156 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.759 ppm Count: 22 Average Difference: 0.036 +/- 0.776 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 24 Average Difference: -0.049 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 1.272 ppm Count: 23 Average Difference: -0.240 +/- 1.278 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.476 -0.329 RESID 3 (P): C 176.083 176.083 175.438 0.645 RESID 3 (P): CA 63.415 63.415 62.459 0.956 RESID 3 (P): CB 31.877 31.877 31.880 -0.003 RESID 4 (Y): N 117.838 117.838 123.069 -5.231 RESID 4 (Y): HA 4.460 4.460 4.874 -0.414 RESID 4 (Y): C 174.569 174.569 174.558 0.011 RESID 4 (Y): CA 56.770 56.770 56.335 0.435 RESID 4 (Y): CB 38.430 38.430 43.085 -4.655 RESID 5 (Q): N 123.036 123.036 118.664 4.372 RESID 5 (Q): HA 4.877 4.877 5.499 -0.622 RESID 5 (Q): C 175.122 175.122 175.256 -0.134 RESID 5 (Q): CA 54.558 54.558 53.278 1.280 RESID 5 (Q): CB 31.592 31.592 32.231 -0.639 RESID 6 (C): N 125.821 125.821 121.883 3.938 RESID 6 (C): HA 4.277 4.277 4.697 -0.420 RESID 6 (C): C 176.578 176.578 175.343 1.235 RESID 6 (C): CA 60.245 60.245 59.574 0.671 RESID 6 (C): CB 30.278 30.278 28.905 1.373 RESID 7 (D): N 129.841 129.841 129.984 -0.143 RESID 7 (D): HA 4.216 4.216 4.471 -0.255 RESID 7 (D): C 175.676 175.676 176.065 -0.389 RESID 7 (D): CA 56.350 56.350 56.590 -0.240 RESID 7 (D): CB 40.743 40.743 40.504 0.239 RESID 8 (Y): N 119.023 119.023 116.914 2.109 RESID 8 (Y): HA 4.240 4.240 4.601 -0.361 RESID 8 (Y): C 176.440 176.440 176.373 0.067 RESID 8 (Y): CA 59.546 59.546 58.261 1.285 RESID 8 (Y): CB 38.060 38.060 38.486 -0.426 RESID 9 (C): N 115.815 115.815 117.121 -1.306 RESID 9 (C): HA 5.038 5.038 4.818 0.220 RESID 9 (C): C 175.815 175.815 176.183 -0.368 RESID 9 (C): CA 58.310 58.310 60.088 -1.778 RESID 9 (C): CB 32.273 32.273 30.878 1.395 RESID 10 (G): N 111.402 111.402 109.117 2.285 RESID 10 (G): C 173.932 173.932 173.513 0.419 RESID 10 (G): CA 46.039 46.039 45.466 0.573 RESID 11 (R): N 122.427 122.427 120.471 1.956 RESID 11 (R): HA 3.928 3.928 4.263 -0.335 RESID 11 (R): C 174.220 174.220 174.986 -0.766 RESID 11 (R): CA 57.602 57.602 55.607 1.995 RESID 11 (R): CB 31.248 31.248 31.089 0.159 RESID 12 (S): N 115.605 115.605 120.264 -4.659 RESID 12 (S): HA 4.896 4.896 5.166 -0.270 RESID 12 (S): C 172.775 172.775 173.851 -1.076 RESID 12 (S): CA 57.311 57.311 58.855 -1.544 RESID 12 (S): CB 65.516 65.516 63.463 2.053 RESID 13 (F): N 118.534 118.534 126.276 -7.742 RESID 13 (F): HA 4.591 4.591 4.650 -0.059 RESID 13 (F): C 175.330 175.330 176.210 -0.880 RESID 13 (F): CA 57.369 57.369 57.357 0.012 RESID 13 (F): CB 43.443 43.443 39.997 3.446 RESID 14 (S): N 114.545 114.545 116.879 -2.334 RESID 14 (S): HA 4.491 4.491 4.701 -0.210 RESID 14 (S): C 173.113 173.113 173.764 -0.651 RESID 14 (S): CA 59.545 59.545 58.080 1.465 RESID 14 (S): CB 64.037 64.037 63.483 0.554 RESID 15 (D): N 117.860 117.860 118.094 -0.234 RESID 15 (D): HA 4.704 4.704 5.034 -0.330 RESID 15 (D): CA 51.697 51.697 50.663 1.034 RESID 15 (D): CB 42.344 42.344 42.482 -0.138 RESID 16 (P): HA 3.556 3.556 4.125 -0.569 RESID 16 (P): C 178.801 178.801 178.608 0.193 RESID 16 (P): CA 64.377 64.377 65.647 -1.270 RESID 16 (P): CB 31.568 31.568 32.051 -0.483 RESID 17 (T): N 117.621 117.621 112.108 5.513 RESID 17 (T): HA 3.759 3.759 4.088 -0.329 RESID 17 (T): C 176.424 176.424 176.394 0.030 RESID 17 (T): CA 66.554 66.554 66.069 0.485 RESID 17 (T): CB 67.664 67.664 68.483 -0.819 RESID 18 (S): N 119.883 119.883 116.484 3.399 RESID 18 (S): HA 3.871 3.871 4.285 -0.414 RESID 18 (S): C 177.038 177.038 176.183 0.855 RESID 18 (S): CA 61.906 61.906 61.444 0.462 RESID 18 (S): CB 61.877 61.877 62.820 -0.943 RESID 19 (K): N 121.563 121.563 122.319 -0.756 RESID 19 (K): HA 2.613 2.613 3.542 -0.929 RESID 19 (K): C 176.639 176.639 177.658 -1.019 RESID 19 (K): CA 59.487 59.487 58.815 0.672 RESID 19 (K): CB 31.586 31.586 32.061 -0.475 RESID 20 (M): N 118.908 118.908 120.030 -1.122 RESID 20 (M): HA 3.927 3.927 4.266 -0.339 RESID 20 (M): C 178.910 178.910 177.969 0.941 RESID 20 (M): CA 58.719 58.719 57.680 1.039 RESID 20 (M): CB 31.756 31.756 32.216 -0.460 RESID 21 (R): N 118.164 118.164 118.095 0.069 RESID 21 (R): HA 3.905 3.905 4.021 -0.116 RESID 21 (R): C 179.107 179.107 178.636 0.471 RESID 21 (R): CA 58.807 58.807 58.251 0.556 RESID 21 (R): CB 30.101 30.101 29.086 1.015 RESID 22 (H): N 117.794 117.794 120.808 -3.014 RESID 22 (H): HA 4.167 4.167 4.352 -0.185 RESID 22 (H): C 178.014 178.014 177.525 0.489 RESID 22 (H): CA 58.912 58.912 59.338 -0.426 RESID 22 (H): CB 27.921 27.921 29.619 -1.698 RESID 23 (L): N 122.319 122.319 118.384 3.935 RESID 23 (L): HA 3.784 3.784 4.142 -0.358 RESID 23 (L): C 179.021 179.021 178.733 0.288 RESID 23 (L): CA 58.592 58.592 57.362 1.230 RESID 23 (L): CB 41.658 41.658 40.848 0.810 RESID 24 (E): N 116.297 116.297 118.104 -1.807 RESID 24 (E): HA 3.992 3.992 4.145 -0.153 RESID 24 (E): C 178.251 178.251 179.409 -1.158 RESID 24 (E): CA 58.329 58.329 59.126 -0.797 RESID 24 (E): CB 29.417 29.417 29.583 -0.166 RESID 25 (T): N 108.890 108.890 110.229 -1.339 RESID 25 (T): HA 4.010 4.010 4.174 -0.164 RESID 25 (T): C 175.170 175.170 175.514 -0.344 RESID 25 (T): CA 63.499 63.499 63.959 -0.460 RESID 25 (T): CB 69.177 69.177 68.233 0.944 RESID 26 (H): N 118.044 118.044 119.764 -1.720 RESID 26 (H): HA 4.467 4.467 4.379 0.088 RESID 26 (H): CA 55.261 55.261 58.674 -3.413 RESID 26 (H): CB 28.642 28.642 30.023 -1.381 N HA C CA CB H RESID 4 (Y): -5.231 -0.414 0.011 0.435 -4.655 ----- RESID 5 (Q): 4.372 -0.622 -0.134 1.280 -0.639 ----- RESID 6 (C): 3.938 -0.420 1.235 0.671 1.373 ----- RESID 7 (D): -0.143 -0.255 -0.389 -0.240 0.239 ----- RESID 8 (Y): 2.109 -0.361 0.067 1.285 -0.426 ----- RESID 9 (C): -1.306 0.220 -0.368 -1.778 1.395 ----- RESID 10 (G): 2.285 ----- 0.419 0.573 ----- ----- RESID 11 (R): 1.956 -0.335 -0.766 1.995 0.159 ----- RESID 12 (S): -4.659 -0.270 -1.076 -1.544 2.053 ----- RESID 13 (F): -7.742 -0.059 -0.880 0.012 3.446 ----- RESID 14 (S): -2.334 -0.210 -0.651 1.465 0.554 ----- RESID 15 (D): -0.234 -0.330 ----- 1.034 -0.138 ----- RESID 16 (P): ----- -0.569 0.193 -1.270 -0.483 ----- RESID 17 (T): 5.513 -0.329 0.030 0.485 -0.819 ----- RESID 18 (S): 3.399 -0.414 0.855 0.462 -0.943 ----- RESID 19 (K): -0.756 -0.929 -1.019 0.672 -0.475 ----- RESID 20 (M): -1.122 -0.339 0.941 1.039 -0.460 ----- RESID 21 (R): 0.069 -0.116 0.471 0.556 1.015 ----- RESID 22 (H): -3.014 -0.185 0.489 -0.426 -1.698 ----- RESID 23 (L): 3.935 -0.358 0.288 1.230 0.810 ----- RESID 24 (E): -1.807 -0.153 -1.158 -0.797 -0.166 ----- RESID 25 (T): -1.339 -0.164 -0.344 -0.460 0.944 ----- RESID 26 (H): -1.720 0.088 ----- -3.413 -1.381 ----- DATA CS_STAT_INFO N RMS: 3.308 ppm Count: 22 Average Difference: 0.174 +/- 3.381 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 24 Average Difference: 0.265 +/- 0.280 ppm DATA CS_STAT_INFO C RMS: 0.676 ppm Count: 22 Average Difference: 0.052 +/- 0.690 ppm DATA CS_STAT_INFO CA RMS: 1.226 ppm Count: 24 Average Difference: -0.176 +/- 1.239 ppm DATA CS_STAT_INFO CB RMS: 1.507 ppm Count: 23 Average Difference: 0.013 +/- 1.540 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.229 -0.082 RESID 3 (P): C 176.083 176.083 175.315 0.768 RESID 3 (P): CA 63.415 63.415 62.150 1.265 RESID 3 (P): CB 31.877 31.877 32.294 -0.417 RESID 4 (Y): N 117.838 117.838 117.864 -0.026 RESID 4 (Y): HA 4.460 4.460 4.750 -0.290 RESID 4 (Y): C 174.569 174.569 175.027 -0.458 RESID 4 (Y): CA 56.770 56.770 56.865 -0.095 RESID 4 (Y): CB 38.430 38.430 41.339 -2.909 RESID 5 (Q): N 123.036 123.036 123.536 -0.500 RESID 5 (Q): HA 4.877 4.877 4.940 -0.063 RESID 5 (Q): C 175.122 175.122 174.897 0.225 RESID 5 (Q): CA 54.558 54.558 55.377 -0.819 RESID 5 (Q): CB 31.592 31.592 30.423 1.169 RESID 6 (C): N 125.821 125.821 126.165 -0.344 RESID 6 (C): HA 4.277 4.277 4.571 -0.294 RESID 6 (C): C 176.578 176.578 176.090 0.488 RESID 6 (C): CA 60.245 60.245 60.135 0.110 RESID 6 (C): CB 30.278 30.278 29.067 1.211 RESID 7 (D): N 129.841 129.841 127.417 2.424 RESID 7 (D): HA 4.216 4.216 4.282 -0.066 RESID 7 (D): C 175.676 175.676 175.683 -0.007 RESID 7 (D): CA 56.350 56.350 56.596 -0.247 RESID 7 (D): CB 40.743 40.743 40.533 0.210 RESID 8 (Y): N 119.023 119.023 115.496 3.527 RESID 8 (Y): HA 4.240 4.240 4.678 -0.438 RESID 8 (Y): C 176.440 176.440 176.123 0.317 RESID 8 (Y): CA 59.546 59.546 57.938 1.608 RESID 8 (Y): CB 38.060 38.060 38.775 -0.715 RESID 9 (C): N 115.815 115.815 117.532 -1.717 RESID 9 (C): HA 5.038 5.038 4.810 0.228 RESID 9 (C): C 175.815 175.815 176.178 -0.363 RESID 9 (C): CA 58.310 58.310 60.126 -1.816 RESID 9 (C): CB 32.273 32.273 30.664 1.609 RESID 10 (G): N 111.402 111.402 109.467 1.935 RESID 10 (G): C 173.932 173.932 173.359 0.573 RESID 10 (G): CA 46.039 46.039 45.423 0.616 RESID 11 (R): N 122.427 122.427 121.318 1.109 RESID 11 (R): HA 3.928 3.928 4.233 -0.305 RESID 11 (R): C 174.220 174.220 175.157 -0.937 RESID 11 (R): CA 57.602 57.602 55.809 1.793 RESID 11 (R): CB 31.248 31.248 30.781 0.467 RESID 12 (S): N 115.605 115.605 121.421 -5.816 RESID 12 (S): HA 4.896 4.896 4.707 0.189 RESID 12 (S): C 172.775 172.775 173.669 -0.894 RESID 12 (S): CA 57.311 57.311 58.677 -1.366 RESID 12 (S): CB 65.516 65.516 63.293 2.223 RESID 13 (F): N 118.534 118.534 125.363 -6.829 RESID 13 (F): HA 4.591 4.591 4.706 -0.115 RESID 13 (F): C 175.330 175.330 176.169 -0.839 RESID 13 (F): CA 57.369 57.369 57.198 0.171 RESID 13 (F): CB 43.443 43.443 40.023 3.420 RESID 14 (S): N 114.545 114.545 119.848 -5.303 RESID 14 (S): HA 4.491 4.491 4.391 0.100 RESID 14 (S): C 173.113 173.113 173.565 -0.452 RESID 14 (S): CA 59.545 59.545 59.940 -0.395 RESID 14 (S): CB 64.037 64.037 63.499 0.538 RESID 15 (D): N 117.860 117.860 121.150 -3.290 RESID 15 (D): HA 4.704 4.704 5.107 -0.403 RESID 15 (D): CA 51.697 51.697 51.116 0.581 RESID 15 (D): CB 42.344 42.344 43.154 -0.810 RESID 16 (P): HA 3.556 3.556 4.425 -0.869 RESID 16 (P): C 178.801 178.801 177.358 1.443 RESID 16 (P): CA 64.377 64.377 64.573 -0.196 RESID 16 (P): CB 31.568 31.568 31.984 -0.416 RESID 17 (T): N 117.621 117.621 113.330 4.291 RESID 17 (T): HA 3.759 3.759 4.210 -0.451 RESID 17 (T): C 176.424 176.424 176.688 -0.264 RESID 17 (T): CA 66.554 66.554 65.992 0.562 RESID 17 (T): CB 67.664 67.664 68.935 -1.271 RESID 18 (S): N 119.883 119.883 117.341 2.542 RESID 18 (S): HA 3.871 3.871 4.336 -0.465 RESID 18 (S): C 177.038 177.038 176.343 0.695 RESID 18 (S): CA 61.906 61.906 61.801 0.105 RESID 18 (S): CB 61.877 61.877 62.983 -1.106 RESID 19 (K): N 121.563 121.563 122.518 -0.955 RESID 19 (K): HA 2.613 2.613 3.559 -0.946 RESID 19 (K): C 176.639 176.639 178.156 -1.517 RESID 19 (K): CA 59.487 59.487 59.094 0.393 RESID 19 (K): CB 31.586 31.586 32.039 -0.453 RESID 20 (M): N 118.908 118.908 119.344 -0.436 RESID 20 (M): HA 3.927 3.927 4.243 -0.316 RESID 20 (M): C 178.910 178.910 177.936 0.974 RESID 20 (M): CA 58.719 58.719 57.758 0.961 RESID 20 (M): CB 31.756 31.756 32.145 -0.389 RESID 21 (R): N 118.164 118.164 118.372 -0.208 RESID 21 (R): HA 3.905 3.905 4.005 -0.100 RESID 21 (R): C 179.107 179.107 178.892 0.215 RESID 21 (R): CA 58.807 58.807 58.457 0.350 RESID 21 (R): CB 30.101 30.101 29.105 0.996 RESID 22 (H): N 117.794 117.794 120.814 -3.020 RESID 22 (H): HA 4.167 4.167 4.246 -0.079 RESID 22 (H): C 178.014 178.014 177.388 0.626 RESID 22 (H): CA 58.912 58.912 59.511 -0.599 RESID 22 (H): CB 27.921 27.921 29.616 -1.695 RESID 23 (L): N 122.319 122.319 119.585 2.734 RESID 23 (L): HA 3.784 3.784 4.194 -0.410 RESID 23 (L): C 179.021 179.021 179.112 -0.091 RESID 23 (L): CA 58.592 58.592 57.871 0.721 RESID 23 (L): CB 41.658 41.658 41.130 0.528 RESID 24 (E): N 116.297 116.297 117.730 -1.433 RESID 24 (E): HA 3.992 3.992 4.146 -0.154 RESID 24 (E): C 178.251 178.251 179.482 -1.231 RESID 24 (E): CA 58.329 58.329 59.035 -0.706 RESID 24 (E): CB 29.417 29.417 29.252 0.165 RESID 25 (T): N 108.890 108.890 116.131 -7.241 RESID 25 (T): HA 4.010 4.010 4.076 -0.066 RESID 25 (T): C 175.170 175.170 175.476 -0.306 RESID 25 (T): CA 63.499 63.499 65.508 -2.009 RESID 25 (T): CB 69.177 69.177 68.452 0.725 RESID 26 (H): N 118.044 118.044 117.757 0.287 RESID 26 (H): HA 4.467 4.467 4.362 0.105 RESID 26 (H): CA 55.261 55.261 59.483 -4.222 RESID 26 (H): CB 28.642 28.642 29.653 -1.011 N HA C CA CB H RESID 4 (Y): -0.026 -0.290 -0.458 -0.095 -2.909 ----- RESID 5 (Q): -0.500 -0.063 0.225 -0.819 1.169 ----- RESID 6 (C): -0.344 -0.294 0.488 0.110 1.211 ----- RESID 7 (D): 2.424 -0.066 -0.007 -0.247 0.210 ----- RESID 8 (Y): 3.527 -0.438 0.317 1.608 -0.715 ----- RESID 9 (C): -1.717 0.228 -0.363 -1.816 1.609 ----- RESID 10 (G): 1.935 ----- 0.573 0.616 ----- ----- RESID 11 (R): 1.109 -0.305 -0.937 1.793 0.467 ----- RESID 12 (S): -5.816 0.189 -0.894 -1.366 2.223 ----- RESID 13 (F): -6.829 -0.115 -0.839 0.171 3.420 ----- RESID 14 (S): -5.303 0.100 -0.452 -0.395 0.538 ----- RESID 15 (D): -3.290 -0.403 ----- 0.581 -0.810 ----- RESID 16 (P): ----- -0.869 1.443 -0.196 -0.416 ----- RESID 17 (T): 4.291 -0.451 -0.264 0.562 -1.271 ----- RESID 18 (S): 2.542 -0.465 0.695 0.105 -1.106 ----- RESID 19 (K): -0.955 -0.946 -1.517 0.393 -0.453 ----- RESID 20 (M): -0.436 -0.316 0.974 0.961 -0.389 ----- RESID 21 (R): -0.208 -0.100 0.215 0.350 0.996 ----- RESID 22 (H): -3.020 -0.079 0.626 -0.599 -1.695 ----- RESID 23 (L): 2.734 -0.410 -0.091 0.721 0.528 ----- RESID 24 (E): -1.433 -0.154 -1.231 -0.706 0.165 ----- RESID 25 (T): -7.241 -0.066 -0.306 -2.009 0.725 ----- RESID 26 (H): 0.287 0.105 ----- -4.222 -1.011 ----- DATA CS_STAT_INFO N RMS: 3.325 ppm Count: 22 Average Difference: 0.830 +/- 3.295 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 24 Average Difference: 0.199 +/- 0.328 ppm DATA CS_STAT_INFO C RMS: 0.744 ppm Count: 22 Average Difference: 0.047 +/- 0.760 ppm DATA CS_STAT_INFO CA RMS: 1.275 ppm Count: 24 Average Difference: 0.135 +/- 1.295 ppm DATA CS_STAT_INFO CB RMS: 1.343 ppm Count: 23 Average Difference: -0.090 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.698 -0.551 RESID 3 (P): C 176.083 176.083 175.783 0.300 RESID 3 (P): CA 63.415 63.415 62.445 0.970 RESID 3 (P): CB 31.877 31.877 32.311 -0.434 RESID 4 (Y): N 117.838 117.838 124.492 -6.654 RESID 4 (Y): HA 4.460 4.460 4.697 -0.237 RESID 4 (Y): C 174.569 174.569 175.631 -1.062 RESID 4 (Y): CA 56.770 56.770 57.171 -0.401 RESID 4 (Y): CB 38.430 38.430 38.412 0.018 RESID 5 (Q): N 123.036 123.036 122.985 0.051 RESID 5 (Q): HA 4.877 4.877 5.157 -0.280 RESID 5 (Q): C 175.122 175.122 175.561 -0.439 RESID 5 (Q): CA 54.558 54.558 55.388 -0.830 RESID 5 (Q): CB 31.592 31.592 30.637 0.955 RESID 6 (C): N 125.821 125.821 123.798 2.023 RESID 6 (C): HA 4.277 4.277 4.631 -0.354 RESID 6 (C): C 176.578 176.578 174.917 1.661 RESID 6 (C): CA 60.245 60.245 58.144 2.101 RESID 6 (C): CB 30.278 30.278 28.131 2.147 RESID 7 (D): N 129.841 129.841 130.154 -0.313 RESID 7 (D): HA 4.216 4.216 4.421 -0.205 RESID 7 (D): C 175.676 175.676 176.009 -0.333 RESID 7 (D): CA 56.350 56.350 56.346 0.004 RESID 7 (D): CB 40.743 40.743 40.356 0.387 RESID 8 (Y): N 119.023 119.023 116.661 2.362 RESID 8 (Y): HA 4.240 4.240 4.609 -0.369 RESID 8 (Y): C 176.440 176.440 176.501 -0.061 RESID 8 (Y): CA 59.546 59.546 58.672 0.874 RESID 8 (Y): CB 38.060 38.060 38.446 -0.385 RESID 9 (C): N 115.815 115.815 117.830 -2.015 RESID 9 (C): HA 5.038 5.038 4.846 0.192 RESID 9 (C): C 175.815 175.815 176.132 -0.317 RESID 9 (C): CA 58.310 58.310 60.534 -2.224 RESID 9 (C): CB 32.273 32.273 30.241 2.032 RESID 10 (G): N 111.402 111.402 109.552 1.850 RESID 10 (G): C 173.932 173.932 173.329 0.603 RESID 10 (G): CA 46.039 46.039 45.365 0.674 RESID 11 (R): N 122.427 122.427 120.665 1.762 RESID 11 (R): HA 3.928 3.928 4.537 -0.609 RESID 11 (R): C 174.220 174.220 174.494 -0.274 RESID 11 (R): CA 57.602 57.602 54.632 2.970 RESID 11 (R): CB 31.248 31.248 32.385 -1.137 RESID 12 (S): N 115.605 115.605 121.107 -5.502 RESID 12 (S): HA 4.896 4.896 4.717 0.179 RESID 12 (S): C 172.775 172.775 173.741 -0.966 RESID 12 (S): CA 57.311 57.311 58.135 -0.824 RESID 12 (S): CB 65.516 65.516 63.296 2.220 RESID 13 (F): N 118.534 118.534 125.707 -7.173 RESID 13 (F): HA 4.591 4.591 4.682 -0.091 RESID 13 (F): C 175.330 175.330 176.576 -1.246 RESID 13 (F): CA 57.369 57.369 57.203 0.167 RESID 13 (F): CB 43.443 43.443 40.398 3.045 RESID 14 (S): N 114.545 114.545 116.064 -1.519 RESID 14 (S): HA 4.491 4.491 4.529 -0.038 RESID 14 (S): C 173.113 173.113 173.443 -0.330 RESID 14 (S): CA 59.545 59.545 58.699 0.846 RESID 14 (S): CB 64.037 64.037 63.645 0.392 RESID 15 (D): N 117.860 117.860 121.423 -3.563 RESID 15 (D): HA 4.704 4.704 5.122 -0.418 RESID 15 (D): CA 51.697 51.697 50.982 0.715 RESID 15 (D): CB 42.344 42.344 43.054 -0.710 RESID 16 (P): HA 3.556 3.556 3.859 -0.303 RESID 16 (P): C 178.801 178.801 177.803 0.998 RESID 16 (P): CA 64.377 64.377 64.687 -0.310 RESID 16 (P): CB 31.568 31.568 31.801 -0.233 RESID 17 (T): N 117.621 117.621 113.901 3.720 RESID 17 (T): HA 3.759 3.759 4.056 -0.297 RESID 17 (T): C 176.424 176.424 176.607 -0.183 RESID 17 (T): CA 66.554 66.554 66.994 -0.440 RESID 17 (T): CB 67.664 67.664 68.305 -0.641 RESID 18 (S): N 119.883 119.883 117.235 2.648 RESID 18 (S): HA 3.871 3.871 4.294 -0.423 RESID 18 (S): C 177.038 177.038 176.033 1.005 RESID 18 (S): CA 61.906 61.906 62.113 -0.207 RESID 18 (S): CB 61.877 61.877 62.949 -1.071 RESID 19 (K): N 121.563 121.563 121.490 0.073 RESID 19 (K): HA 2.613 2.613 3.567 -0.954 RESID 19 (K): C 176.639 176.639 177.451 -0.812 RESID 19 (K): CA 59.487 59.487 58.578 0.909 RESID 19 (K): CB 31.586 31.586 32.038 -0.453 RESID 20 (M): N 118.908 118.908 120.081 -1.173 RESID 20 (M): HA 3.927 3.927 4.278 -0.351 RESID 20 (M): C 178.910 178.910 178.224 0.686 RESID 20 (M): CA 58.719 58.719 57.596 1.123 RESID 20 (M): CB 31.756 31.756 31.819 -0.063 RESID 21 (R): N 118.164 118.164 118.348 -0.184 RESID 21 (R): HA 3.905 3.905 3.983 -0.078 RESID 21 (R): C 179.107 179.107 178.775 0.332 RESID 21 (R): CA 58.807 58.807 58.680 0.127 RESID 21 (R): CB 30.101 30.101 29.117 0.984 RESID 22 (H): N 117.794 117.794 120.303 -2.509 RESID 22 (H): HA 4.167 4.167 4.331 -0.164 RESID 22 (H): C 178.014 178.014 177.577 0.437 RESID 22 (H): CA 58.912 58.912 59.537 -0.625 RESID 22 (H): CB 27.921 27.921 29.591 -1.670 RESID 23 (L): N 122.319 122.319 119.737 2.582 RESID 23 (L): HA 3.784 3.784 4.179 -0.396 RESID 23 (L): C 179.021 179.021 179.665 -0.644 RESID 23 (L): CA 58.592 58.592 58.105 0.487 RESID 23 (L): CB 41.658 41.658 41.838 -0.180 RESID 24 (E): N 116.297 116.297 119.602 -3.305 RESID 24 (E): HA 3.992 3.992 4.104 -0.112 RESID 24 (E): C 178.251 178.251 178.506 -0.255 RESID 24 (E): CA 58.329 58.329 59.329 -1.000 RESID 24 (E): CB 29.417 29.417 29.226 0.191 RESID 25 (T): N 108.890 108.890 114.967 -6.077 RESID 25 (T): HA 4.010 4.010 4.383 -0.373 RESID 25 (T): C 175.170 175.170 175.485 -0.315 RESID 25 (T): CA 63.499 63.499 65.404 -1.905 RESID 25 (T): CB 69.177 69.177 68.412 0.766 RESID 26 (H): N 118.044 118.044 118.587 -0.543 RESID 26 (H): HA 4.467 4.467 4.317 0.150 RESID 26 (H): CA 55.261 55.261 58.629 -3.368 RESID 26 (H): CB 28.642 28.642 29.777 -1.135 N HA C CA CB H RESID 4 (Y): -6.654 -0.237 -1.062 -0.401 0.018 ----- RESID 5 (Q): 0.051 -0.280 -0.439 -0.830 0.955 ----- RESID 6 (C): 2.023 -0.354 1.661 2.101 2.147 ----- RESID 7 (D): -0.313 -0.205 -0.333 0.004 0.387 ----- RESID 8 (Y): 2.362 -0.369 -0.061 0.874 -0.385 ----- RESID 9 (C): -2.015 0.192 -0.317 -2.224 2.032 ----- RESID 10 (G): 1.850 ----- 0.603 0.674 ----- ----- RESID 11 (R): 1.762 -0.609 -0.274 2.970 -1.137 ----- RESID 12 (S): -5.502 0.179 -0.966 -0.824 2.220 ----- RESID 13 (F): -7.173 -0.091 -1.246 0.167 3.045 ----- RESID 14 (S): -1.519 -0.038 -0.330 0.846 0.392 ----- RESID 15 (D): -3.563 -0.418 ----- 0.715 -0.710 ----- RESID 16 (P): ----- -0.303 0.998 -0.310 -0.233 ----- RESID 17 (T): 3.720 -0.297 -0.183 -0.440 -0.641 ----- RESID 18 (S): 2.648 -0.423 1.005 -0.207 -1.071 ----- RESID 19 (K): 0.073 -0.954 -0.812 0.909 -0.453 ----- RESID 20 (M): -1.173 -0.351 0.686 1.123 -0.063 ----- RESID 21 (R): -0.184 -0.078 0.332 0.127 0.984 ----- RESID 22 (H): -2.509 -0.164 0.437 -0.625 -1.670 ----- RESID 23 (L): 2.582 -0.396 -0.644 0.487 -0.180 ----- RESID 24 (E): -3.305 -0.112 -0.255 -1.000 0.191 ----- RESID 25 (T): -6.077 -0.373 -0.315 -1.905 0.766 ----- RESID 26 (H): -0.543 0.150 ----- -3.368 -1.135 ----- DATA CS_STAT_INFO N RMS: 3.335 ppm Count: 22 Average Difference: 1.066 +/- 3.235 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 24 Average Difference: 0.233 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.722 ppm Count: 22 Average Difference: 0.055 +/- 0.737 ppm DATA CS_STAT_INFO CA RMS: 1.325 ppm Count: 24 Average Difference: 0.007 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 23 Average Difference: -0.218 +/- 1.219 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.445 -0.298 RESID 3 (P): C 176.083 176.083 174.965 1.118 RESID 3 (P): CA 63.415 63.415 62.246 1.169 RESID 3 (P): CB 31.877 31.877 31.646 0.231 RESID 4 (Y): N 117.838 117.838 123.657 -5.819 RESID 4 (Y): HA 4.460 4.460 4.699 -0.239 RESID 4 (Y): C 174.569 174.569 175.275 -0.706 RESID 4 (Y): CA 56.770 56.770 56.803 -0.033 RESID 4 (Y): CB 38.430 38.430 40.277 -1.847 RESID 5 (Q): N 123.036 123.036 123.130 -0.094 RESID 5 (Q): HA 4.877 4.877 4.462 0.415 RESID 5 (Q): C 175.122 175.122 175.272 -0.150 RESID 5 (Q): CA 54.558 54.558 55.425 -0.867 RESID 5 (Q): CB 31.592 31.592 29.635 1.957 RESID 6 (C): N 125.821 125.821 125.472 0.349 RESID 6 (C): HA 4.277 4.277 4.533 -0.256 RESID 6 (C): C 176.578 176.578 175.736 0.842 RESID 6 (C): CA 60.245 60.245 59.643 0.602 RESID 6 (C): CB 30.278 30.278 28.747 1.532 RESID 7 (D): N 129.841 129.841 129.316 0.525 RESID 7 (D): HA 4.216 4.216 4.382 -0.166 RESID 7 (D): C 175.676 175.676 176.136 -0.460 RESID 7 (D): CA 56.350 56.350 56.458 -0.108 RESID 7 (D): CB 40.743 40.743 40.481 0.262 RESID 8 (Y): N 119.023 119.023 116.565 2.458 RESID 8 (Y): HA 4.240 4.240 4.619 -0.379 RESID 8 (Y): C 176.440 176.440 176.575 -0.135 RESID 8 (Y): CA 59.546 59.546 58.753 0.793 RESID 8 (Y): CB 38.060 38.060 38.730 -0.670 RESID 9 (C): N 115.815 115.815 117.902 -2.087 RESID 9 (C): HA 5.038 5.038 4.771 0.267 RESID 9 (C): C 175.815 175.815 176.216 -0.401 RESID 9 (C): CA 58.310 58.310 60.489 -2.179 RESID 9 (C): CB 32.273 32.273 30.110 2.163 RESID 10 (G): N 111.402 111.402 108.767 2.635 RESID 10 (G): C 173.932 173.932 173.510 0.422 RESID 10 (G): CA 46.039 46.039 45.300 0.739 RESID 11 (R): N 122.427 122.427 121.071 1.356 RESID 11 (R): HA 3.928 3.928 4.220 -0.292 RESID 11 (R): C 174.220 174.220 174.627 -0.407 RESID 11 (R): CA 57.602 57.602 54.462 3.140 RESID 11 (R): CB 31.248 31.248 31.003 0.245 RESID 12 (S): N 115.605 115.605 120.049 -4.444 RESID 12 (S): HA 4.896 4.896 4.594 0.302 RESID 12 (S): C 172.775 172.775 173.570 -0.795 RESID 12 (S): CA 57.311 57.311 57.563 -0.252 RESID 12 (S): CB 65.516 65.516 63.656 1.860 RESID 13 (F): N 118.534 118.534 125.227 -6.693 RESID 13 (F): HA 4.591 4.591 4.779 -0.188 RESID 13 (F): C 175.330 175.330 176.542 -1.212 RESID 13 (F): CA 57.369 57.369 56.953 0.416 RESID 13 (F): CB 43.443 43.443 40.258 3.185 RESID 14 (S): N 114.545 114.545 118.167 -3.622 RESID 14 (S): HA 4.491 4.491 4.705 -0.214 RESID 14 (S): C 173.113 173.113 173.778 -0.665 RESID 14 (S): CA 59.545 59.545 59.421 0.124 RESID 14 (S): CB 64.037 64.037 63.739 0.298 RESID 15 (D): N 117.860 117.860 121.563 -3.703 RESID 15 (D): HA 4.704 4.704 5.154 -0.450 RESID 15 (D): CA 51.697 51.697 51.929 -0.232 RESID 15 (D): CB 42.344 42.344 44.031 -1.687 RESID 16 (P): HA 3.556 3.556 4.099 -0.543 RESID 16 (P): C 178.801 178.801 177.404 1.397 RESID 16 (P): CA 64.377 64.377 65.327 -0.950 RESID 16 (P): CB 31.568 31.568 32.137 -0.569 RESID 17 (T): N 117.621 117.621 111.422 6.199 RESID 17 (T): HA 3.759 3.759 4.109 -0.350 RESID 17 (T): C 176.424 176.424 176.312 0.112 RESID 17 (T): CA 66.554 66.554 66.896 -0.342 RESID 17 (T): CB 67.664 67.664 67.870 -0.206 RESID 18 (S): N 119.883 119.883 117.547 2.336 RESID 18 (S): HA 3.871 3.871 4.302 -0.431 RESID 18 (S): C 177.038 177.038 176.162 0.876 RESID 18 (S): CA 61.906 61.906 61.590 0.316 RESID 18 (S): CB 61.877 61.877 62.596 -0.719 RESID 19 (K): N 121.563 121.563 121.319 0.244 RESID 19 (K): HA 2.613 2.613 3.560 -0.947 RESID 19 (K): C 176.639 176.639 177.944 -1.305 RESID 19 (K): CA 59.487 59.487 58.919 0.568 RESID 19 (K): CB 31.586 31.586 32.472 -0.886 RESID 20 (M): N 118.908 118.908 119.575 -0.667 RESID 20 (M): HA 3.927 3.927 4.302 -0.375 RESID 20 (M): C 178.910 178.910 177.703 1.207 RESID 20 (M): CA 58.719 58.719 58.349 0.370 RESID 20 (M): CB 31.756 31.756 32.767 -1.011 RESID 21 (R): N 118.164 118.164 119.563 -1.399 RESID 21 (R): HA 3.905 3.905 3.887 0.018 RESID 21 (R): C 179.107 179.107 178.041 1.066 RESID 21 (R): CA 58.807 58.807 59.860 -1.053 RESID 21 (R): CB 30.101 30.101 30.053 0.048 RESID 22 (H): N 117.794 117.794 118.871 -1.077 RESID 22 (H): HA 4.167 4.167 4.277 -0.110 RESID 22 (H): C 178.014 178.014 178.145 -0.131 RESID 22 (H): CA 58.912 58.912 59.602 -0.690 RESID 22 (H): CB 27.921 27.921 29.512 -1.591 RESID 23 (L): N 122.319 122.319 119.878 2.441 RESID 23 (L): HA 3.784 3.784 4.375 -0.591 RESID 23 (L): C 179.021 179.021 179.450 -0.429 RESID 23 (L): CA 58.592 58.592 57.509 1.083 RESID 23 (L): CB 41.658 41.658 40.899 0.759 RESID 24 (E): N 116.297 116.297 118.931 -2.634 RESID 24 (E): HA 3.992 3.992 4.168 -0.176 RESID 24 (E): C 178.251 178.251 177.287 0.964 RESID 24 (E): CA 58.329 58.329 58.539 -0.210 RESID 24 (E): CB 29.417 29.417 29.450 -0.033 RESID 25 (T): N 108.890 108.890 112.205 -3.315 RESID 25 (T): HA 4.010 4.010 4.307 -0.297 RESID 25 (T): C 175.170 175.170 174.468 0.702 RESID 25 (T): CA 63.499 63.499 62.891 0.608 RESID 25 (T): CB 69.177 69.177 68.891 0.286 RESID 26 (H): N 118.044 118.044 119.141 -1.097 RESID 26 (H): HA 4.467 4.467 4.343 0.124 RESID 26 (H): CA 55.261 55.261 59.138 -3.877 RESID 26 (H): CB 28.642 28.642 30.614 -1.972 N HA C CA CB H RESID 4 (Y): -5.819 -0.239 -0.706 -0.033 -1.847 ----- RESID 5 (Q): -0.094 0.415 -0.150 -0.867 1.957 ----- RESID 6 (C): 0.349 -0.256 0.842 0.602 1.532 ----- RESID 7 (D): 0.525 -0.166 -0.460 -0.108 0.262 ----- RESID 8 (Y): 2.458 -0.379 -0.135 0.793 -0.670 ----- RESID 9 (C): -2.087 0.267 -0.401 -2.179 2.163 ----- RESID 10 (G): 2.635 ----- 0.422 0.739 ----- ----- RESID 11 (R): 1.356 -0.292 -0.407 3.140 0.245 ----- RESID 12 (S): -4.444 0.302 -0.795 -0.252 1.860 ----- RESID 13 (F): -6.693 -0.188 -1.212 0.416 3.185 ----- RESID 14 (S): -3.622 -0.214 -0.665 0.124 0.298 ----- RESID 15 (D): -3.703 -0.450 ----- -0.232 -1.687 ----- RESID 16 (P): ----- -0.543 1.397 -0.950 -0.569 ----- RESID 17 (T): 6.199 -0.350 0.112 -0.342 -0.206 ----- RESID 18 (S): 2.336 -0.431 0.876 0.316 -0.719 ----- RESID 19 (K): 0.244 -0.947 -1.305 0.568 -0.886 ----- RESID 20 (M): -0.667 -0.375 1.207 0.370 -1.011 ----- RESID 21 (R): -1.399 0.018 1.066 -1.053 0.048 ----- RESID 22 (H): -1.077 -0.110 -0.131 -0.690 -1.591 ----- RESID 23 (L): 2.441 -0.591 -0.429 1.083 0.759 ----- RESID 24 (E): -2.634 -0.176 0.964 -0.210 -0.033 ----- RESID 25 (T): -3.315 -0.297 0.702 0.608 0.286 ----- RESID 26 (H): -1.097 0.124 ----- -3.877 -1.972 ----- DATA CS_STAT_INFO N RMS: 3.144 ppm Count: 22 Average Difference: 0.823 +/- 3.105 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 24 Average Difference: 0.194 +/- 0.335 ppm DATA CS_STAT_INFO C RMS: 0.809 ppm Count: 22 Average Difference: -0.087 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 24 Average Difference: 0.036 +/- 1.291 ppm DATA CS_STAT_INFO CB RMS: 1.338 ppm Count: 23 Average Difference: -0.071 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.602 -0.455 RESID 3 (P): C 176.083 176.083 175.571 0.512 RESID 3 (P): CA 63.415 63.415 62.375 1.040 RESID 3 (P): CB 31.877 31.877 32.344 -0.467 RESID 4 (Y): N 117.838 117.838 124.126 -6.288 RESID 4 (Y): HA 4.460 4.460 4.651 -0.191 RESID 4 (Y): C 174.569 174.569 175.257 -0.688 RESID 4 (Y): CA 56.770 56.770 57.051 -0.281 RESID 4 (Y): CB 38.430 38.430 39.254 -0.824 RESID 5 (Q): N 123.036 123.036 123.854 -0.818 RESID 5 (Q): HA 4.877 4.877 5.091 -0.214 RESID 5 (Q): C 175.122 175.122 175.290 -0.168 RESID 5 (Q): CA 54.558 54.558 53.970 0.588 RESID 5 (Q): CB 31.592 31.592 29.616 1.976 RESID 6 (C): N 125.821 125.821 122.944 2.877 RESID 6 (C): HA 4.277 4.277 4.652 -0.375 RESID 6 (C): C 176.578 176.578 175.837 0.741 RESID 6 (C): CA 60.245 60.245 59.837 0.409 RESID 6 (C): CB 30.278 30.278 29.066 1.212 RESID 7 (D): N 129.841 129.841 129.001 0.840 RESID 7 (D): HA 4.216 4.216 4.287 -0.071 RESID 7 (D): C 175.676 175.676 175.910 -0.234 RESID 7 (D): CA 56.350 56.350 56.888 -0.538 RESID 7 (D): CB 40.743 40.743 40.372 0.371 RESID 8 (Y): N 119.023 119.023 115.368 3.655 RESID 8 (Y): HA 4.240 4.240 4.702 -0.462 RESID 8 (Y): C 176.440 176.440 176.200 0.240 RESID 8 (Y): CA 59.546 59.546 58.099 1.448 RESID 8 (Y): CB 38.060 38.060 38.637 -0.577 RESID 9 (C): N 115.815 115.815 117.200 -1.385 RESID 9 (C): HA 5.038 5.038 4.892 0.146 RESID 9 (C): C 175.815 175.815 176.275 -0.460 RESID 9 (C): CA 58.310 58.310 59.120 -0.810 RESID 9 (C): CB 32.273 32.273 29.682 2.591 RESID 10 (G): N 111.402 111.402 108.566 2.836 RESID 10 (G): C 173.932 173.932 174.230 -0.298 RESID 10 (G): CA 46.039 46.039 45.489 0.550 RESID 11 (R): N 122.427 122.427 121.125 1.302 RESID 11 (R): HA 3.928 3.928 4.178 -0.250 RESID 11 (R): C 174.220 174.220 175.268 -1.048 RESID 11 (R): CA 57.602 57.602 56.022 1.580 RESID 11 (R): CB 31.248 31.248 30.753 0.495 RESID 12 (S): N 115.605 115.605 122.786 -7.181 RESID 12 (S): HA 4.896 4.896 4.566 0.330 RESID 12 (S): C 172.775 172.775 173.530 -0.755 RESID 12 (S): CA 57.311 57.311 58.696 -1.385 RESID 12 (S): CB 65.516 65.516 63.101 2.415 RESID 13 (F): N 118.534 118.534 126.224 -7.690 RESID 13 (F): HA 4.591 4.591 4.634 -0.043 RESID 13 (F): C 175.330 175.330 176.503 -1.173 RESID 13 (F): CA 57.369 57.369 57.577 -0.208 RESID 13 (F): CB 43.443 43.443 39.495 3.948 RESID 14 (S): N 114.545 114.545 116.926 -2.381 RESID 14 (S): HA 4.491 4.491 4.489 0.002 RESID 14 (S): C 173.113 173.113 174.048 -0.935 RESID 14 (S): CA 59.545 59.545 58.533 1.012 RESID 14 (S): CB 64.037 64.037 63.507 0.530 RESID 15 (D): N 117.860 117.860 121.121 -3.261 RESID 15 (D): HA 4.704 4.704 5.025 -0.321 RESID 15 (D): CA 51.697 51.697 52.013 -0.316 RESID 15 (D): CB 42.344 42.344 43.747 -1.403 RESID 16 (P): HA 3.556 3.556 3.633 -0.077 RESID 16 (P): C 178.801 178.801 177.732 1.069 RESID 16 (P): CA 64.377 64.377 65.015 -0.638 RESID 16 (P): CB 31.568 31.568 31.659 -0.091 RESID 17 (T): N 117.621 117.621 112.995 4.626 RESID 17 (T): HA 3.759 3.759 4.123 -0.364 RESID 17 (T): C 176.424 176.424 176.794 -0.370 RESID 17 (T): CA 66.554 66.554 65.549 1.005 RESID 17 (T): CB 67.664 67.664 68.364 -0.700 RESID 18 (S): N 119.883 119.883 117.948 1.935 RESID 18 (S): HA 3.871 3.871 4.154 -0.283 RESID 18 (S): C 177.038 177.038 175.861 1.177 RESID 18 (S): CA 61.906 61.906 61.752 0.154 RESID 18 (S): CB 61.877 61.877 62.606 -0.729 RESID 19 (K): N 121.563 121.563 121.452 0.111 RESID 19 (K): HA 2.613 2.613 3.558 -0.945 RESID 19 (K): C 176.639 176.639 178.181 -1.542 RESID 19 (K): CA 59.487 59.487 58.474 1.013 RESID 19 (K): CB 31.586 31.586 32.047 -0.461 RESID 20 (M): N 118.908 118.908 120.096 -1.188 RESID 20 (M): HA 3.927 3.927 4.304 -0.377 RESID 20 (M): C 178.910 178.910 177.586 1.324 RESID 20 (M): CA 58.719 58.719 57.134 1.585 RESID 20 (M): CB 31.756 31.756 32.197 -0.441 RESID 21 (R): N 118.164 118.164 119.874 -1.710 RESID 21 (R): HA 3.905 3.905 3.874 0.031 RESID 21 (R): C 179.107 179.107 178.470 0.637 RESID 21 (R): CA 58.807 58.807 59.932 -1.125 RESID 21 (R): CB 30.101 30.101 30.135 -0.034 RESID 22 (H): N 117.794 117.794 118.688 -0.894 RESID 22 (H): HA 4.167 4.167 4.247 -0.080 RESID 22 (H): C 178.014 178.014 177.265 0.749 RESID 22 (H): CA 58.912 58.912 59.578 -0.666 RESID 22 (H): CB 27.921 27.921 29.416 -1.495 RESID 23 (L): N 122.319 122.319 119.681 2.638 RESID 23 (L): HA 3.784 3.784 4.168 -0.384 RESID 23 (L): C 179.021 179.021 179.521 -0.500 RESID 23 (L): CA 58.592 58.592 58.016 0.576 RESID 23 (L): CB 41.658 41.658 41.697 -0.039 RESID 24 (E): N 116.297 116.297 118.412 -2.115 RESID 24 (E): HA 3.992 3.992 4.056 -0.064 RESID 24 (E): C 178.251 178.251 179.102 -0.851 RESID 24 (E): CA 58.329 58.329 59.200 -0.871 RESID 24 (E): CB 29.417 29.417 29.111 0.306 RESID 25 (T): N 108.890 108.890 114.295 -5.405 RESID 25 (T): HA 4.010 4.010 4.094 -0.084 RESID 25 (T): C 175.170 175.170 174.796 0.374 RESID 25 (T): CA 63.499 63.499 64.492 -0.993 RESID 25 (T): CB 69.177 69.177 68.702 0.475 RESID 26 (H): N 118.044 118.044 117.697 0.347 RESID 26 (H): HA 4.467 4.467 4.421 0.046 RESID 26 (H): CA 55.261 55.261 57.544 -2.283 RESID 26 (H): CB 28.642 28.642 30.123 -1.481 N HA C CA CB H RESID 4 (Y): -6.288 -0.191 -0.688 -0.281 -0.824 ----- RESID 5 (Q): -0.818 -0.214 -0.168 0.588 1.976 ----- RESID 6 (C): 2.877 -0.375 0.741 0.409 1.212 ----- RESID 7 (D): 0.840 -0.071 -0.234 -0.538 0.371 ----- RESID 8 (Y): 3.655 -0.462 0.240 1.448 -0.577 ----- RESID 9 (C): -1.385 0.146 -0.460 -0.810 2.591 ----- RESID 10 (G): 2.836 ----- -0.298 0.550 ----- ----- RESID 11 (R): 1.302 -0.250 -1.048 1.580 0.495 ----- RESID 12 (S): -7.181 0.330 -0.755 -1.385 2.415 ----- RESID 13 (F): -7.690 -0.043 -1.173 -0.208 3.948 ----- RESID 14 (S): -2.381 0.002 -0.935 1.012 0.530 ----- RESID 15 (D): -3.261 -0.321 ----- -0.316 -1.403 ----- RESID 16 (P): ----- -0.077 1.069 -0.638 -0.091 ----- RESID 17 (T): 4.626 -0.364 -0.370 1.005 -0.700 ----- RESID 18 (S): 1.935 -0.283 1.177 0.154 -0.729 ----- RESID 19 (K): 0.111 -0.945 -1.542 1.013 -0.461 ----- RESID 20 (M): -1.188 -0.377 1.324 1.585 -0.441 ----- RESID 21 (R): -1.710 0.031 0.637 -1.125 -0.034 ----- RESID 22 (H): -0.894 -0.080 0.749 -0.666 -1.495 ----- RESID 23 (L): 2.638 -0.384 -0.500 0.576 -0.039 ----- RESID 24 (E): -2.115 -0.064 -0.851 -0.871 0.306 ----- RESID 25 (T): -5.405 -0.084 0.374 -0.993 0.475 ----- RESID 26 (H): 0.347 0.046 ----- -2.283 -1.481 ----- DATA CS_STAT_INFO N RMS: 3.518 ppm Count: 22 Average Difference: 0.870 +/- 3.489 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 24 Average Difference: 0.168 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.812 ppm Count: 22 Average Difference: 0.100 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 1.012 ppm Count: 24 Average Difference: -0.035 +/- 1.033 ppm DATA CS_STAT_INFO CB RMS: 1.376 ppm Count: 23 Average Difference: -0.243 +/- 1.385 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.363 -0.216 RESID 3 (P): C 176.083 176.083 175.430 0.653 RESID 3 (P): CA 63.415 63.415 62.068 1.347 RESID 3 (P): CB 31.877 31.877 32.424 -0.547 RESID 4 (Y): N 117.838 117.838 120.390 -2.552 RESID 4 (Y): HA 4.460 4.460 4.712 -0.252 RESID 4 (Y): C 174.569 174.569 175.900 -1.331 RESID 4 (Y): CA 56.770 56.770 57.321 -0.551 RESID 4 (Y): CB 38.430 38.430 39.752 -1.322 RESID 5 (Q): N 123.036 123.036 122.140 0.896 RESID 5 (Q): HA 4.877 4.877 4.948 -0.071 RESID 5 (Q): C 175.122 175.122 175.532 -0.410 RESID 5 (Q): CA 54.558 54.558 55.230 -0.672 RESID 5 (Q): CB 31.592 31.592 30.247 1.345 RESID 6 (C): N 125.821 125.821 123.097 2.724 RESID 6 (C): HA 4.277 4.277 4.645 -0.368 RESID 6 (C): C 176.578 176.578 175.722 0.856 RESID 6 (C): CA 60.245 60.245 59.912 0.333 RESID 6 (C): CB 30.278 30.278 28.506 1.772 RESID 7 (D): N 129.841 129.841 128.378 1.463 RESID 7 (D): HA 4.216 4.216 4.387 -0.171 RESID 7 (D): C 175.676 175.676 175.848 -0.172 RESID 7 (D): CA 56.350 56.350 56.070 0.280 RESID 7 (D): CB 40.743 40.743 40.503 0.240 RESID 8 (Y): N 119.023 119.023 115.536 3.487 RESID 8 (Y): HA 4.240 4.240 4.638 -0.398 RESID 8 (Y): C 176.440 176.440 176.288 0.152 RESID 8 (Y): CA 59.546 59.546 58.361 1.185 RESID 8 (Y): CB 38.060 38.060 38.793 -0.733 RESID 9 (C): N 115.815 115.815 117.148 -1.333 RESID 9 (C): HA 5.038 5.038 4.841 0.197 RESID 9 (C): C 175.815 175.815 176.103 -0.288 RESID 9 (C): CA 58.310 58.310 60.085 -1.775 RESID 9 (C): CB 32.273 32.273 30.988 1.285 RESID 10 (G): N 111.402 111.402 109.107 2.295 RESID 10 (G): C 173.932 173.932 173.337 0.595 RESID 10 (G): CA 46.039 46.039 45.342 0.697 RESID 11 (R): N 122.427 122.427 120.803 1.624 RESID 11 (R): HA 3.928 3.928 4.204 -0.276 RESID 11 (R): C 174.220 174.220 174.592 -0.372 RESID 11 (R): CA 57.602 57.602 55.753 1.849 RESID 11 (R): CB 31.248 31.248 30.979 0.269 RESID 12 (S): N 115.605 115.605 120.629 -5.024 RESID 12 (S): HA 4.896 4.896 4.492 0.404 RESID 12 (S): C 172.775 172.775 173.646 -0.871 RESID 12 (S): CA 57.311 57.311 57.829 -0.518 RESID 12 (S): CB 65.516 65.516 63.083 2.433 RESID 13 (F): N 118.534 118.534 126.011 -7.477 RESID 13 (F): HA 4.591 4.591 4.601 -0.010 RESID 13 (F): C 175.330 175.330 176.451 -1.121 RESID 13 (F): CA 57.369 57.369 57.523 -0.154 RESID 13 (F): CB 43.443 43.443 40.064 3.379 RESID 14 (S): N 114.545 114.545 117.821 -3.276 RESID 14 (S): HA 4.491 4.491 4.444 0.047 RESID 14 (S): C 173.113 173.113 173.439 -0.326 RESID 14 (S): CA 59.545 59.545 58.868 0.677 RESID 14 (S): CB 64.037 64.037 62.969 1.068 RESID 15 (D): N 117.860 117.860 122.414 -4.554 RESID 15 (D): HA 4.704 4.704 5.132 -0.428 RESID 15 (D): CA 51.697 51.697 51.855 -0.159 RESID 15 (D): CB 42.344 42.344 42.998 -0.654 RESID 16 (P): HA 3.556 3.556 4.283 -0.727 RESID 16 (P): C 178.801 178.801 177.745 1.056 RESID 16 (P): CA 64.377 64.377 65.204 -0.827 RESID 16 (P): CB 31.568 31.568 31.927 -0.359 RESID 17 (T): N 117.621 117.621 109.537 8.084 RESID 17 (T): HA 3.759 3.759 4.178 -0.419 RESID 17 (T): C 176.424 176.424 176.551 -0.127 RESID 17 (T): CA 66.554 66.554 65.350 1.204 RESID 17 (T): CB 67.664 67.664 68.268 -0.604 RESID 18 (S): N 119.883 119.883 117.206 2.677 RESID 18 (S): HA 3.871 3.871 4.247 -0.376 RESID 18 (S): C 177.038 177.038 176.387 0.651 RESID 18 (S): CA 61.906 61.906 60.752 1.154 RESID 18 (S): CB 61.877 61.877 62.803 -0.926 RESID 19 (K): N 121.563 121.563 122.161 -0.598 RESID 19 (K): HA 2.613 2.613 3.536 -0.923 RESID 19 (K): C 176.639 176.639 178.202 -1.563 RESID 19 (K): CA 59.487 59.487 59.017 0.470 RESID 19 (K): CB 31.586 31.586 32.250 -0.664 RESID 20 (M): N 118.908 118.908 119.654 -0.746 RESID 20 (M): HA 3.927 3.927 4.276 -0.349 RESID 20 (M): C 178.910 178.910 178.110 0.800 RESID 20 (M): CA 58.719 58.719 57.313 1.406 RESID 20 (M): CB 31.756 31.756 32.246 -0.490 RESID 21 (R): N 118.164 118.164 118.277 -0.113 RESID 21 (R): HA 3.905 3.905 3.998 -0.093 RESID 21 (R): C 179.107 179.107 178.643 0.464 RESID 21 (R): CA 58.807 58.807 59.257 -0.450 RESID 21 (R): CB 30.101 30.101 29.922 0.179 RESID 22 (H): N 117.794 117.794 120.804 -3.010 RESID 22 (H): HA 4.167 4.167 4.309 -0.142 RESID 22 (H): C 178.014 178.014 177.285 0.729 RESID 22 (H): CA 58.912 58.912 59.553 -0.641 RESID 22 (H): CB 27.921 27.921 29.660 -1.739 RESID 23 (L): N 122.319 122.319 119.223 3.096 RESID 23 (L): HA 3.784 3.784 4.345 -0.561 RESID 23 (L): C 179.021 179.021 178.393 0.628 RESID 23 (L): CA 58.592 58.592 57.731 0.861 RESID 23 (L): CB 41.658 41.658 41.867 -0.209 RESID 24 (E): N 116.297 116.297 116.201 0.096 RESID 24 (E): HA 3.992 3.992 4.079 -0.087 RESID 24 (E): C 178.251 178.251 178.449 -0.198 RESID 24 (E): CA 58.329 58.329 58.847 -0.518 RESID 24 (E): CB 29.417 29.417 29.437 -0.020 RESID 25 (T): N 108.890 108.890 114.045 -5.155 RESID 25 (T): HA 4.010 4.010 4.006 0.004 RESID 25 (T): C 175.170 175.170 175.702 -0.532 RESID 25 (T): CA 63.499 63.499 65.107 -1.608 RESID 25 (T): CB 69.177 69.177 68.490 0.687 RESID 26 (H): N 118.044 118.044 117.649 0.395 RESID 26 (H): HA 4.467 4.467 4.459 0.008 RESID 26 (H): CA 55.261 55.261 57.352 -2.091 RESID 26 (H): CB 28.642 28.642 29.594 -0.952 N HA C CA CB H RESID 4 (Y): -2.552 -0.252 -1.331 -0.551 -1.322 ----- RESID 5 (Q): 0.896 -0.071 -0.410 -0.672 1.345 ----- RESID 6 (C): 2.724 -0.368 0.856 0.333 1.772 ----- RESID 7 (D): 1.463 -0.171 -0.172 0.280 0.240 ----- RESID 8 (Y): 3.487 -0.398 0.152 1.185 -0.733 ----- RESID 9 (C): -1.333 0.197 -0.288 -1.775 1.285 ----- RESID 10 (G): 2.295 ----- 0.595 0.697 ----- ----- RESID 11 (R): 1.624 -0.276 -0.372 1.849 0.269 ----- RESID 12 (S): -5.024 0.404 -0.871 -0.518 2.433 ----- RESID 13 (F): -7.477 -0.010 -1.121 -0.154 3.379 ----- RESID 14 (S): -3.276 0.047 -0.326 0.677 1.068 ----- RESID 15 (D): -4.554 -0.428 ----- -0.159 -0.654 ----- RESID 16 (P): ----- -0.727 1.056 -0.827 -0.359 ----- RESID 17 (T): 8.084 -0.419 -0.127 1.204 -0.604 ----- RESID 18 (S): 2.677 -0.376 0.651 1.154 -0.926 ----- RESID 19 (K): -0.598 -0.923 -1.563 0.470 -0.664 ----- RESID 20 (M): -0.746 -0.349 0.800 1.406 -0.490 ----- RESID 21 (R): -0.113 -0.093 0.464 -0.450 0.179 ----- RESID 22 (H): -3.010 -0.142 0.729 -0.641 -1.739 ----- RESID 23 (L): 3.096 -0.561 0.628 0.861 -0.209 ----- RESID 24 (E): 0.096 -0.087 -0.198 -0.518 -0.020 ----- RESID 25 (T): -5.155 0.004 -0.532 -1.608 0.687 ----- RESID 26 (H): 0.395 0.008 ----- -2.091 -0.952 ----- DATA CS_STAT_INFO N RMS: 3.504 ppm Count: 22 Average Difference: 0.318 +/- 3.572 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 24 Average Difference: 0.196 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.737 ppm Count: 22 Average Difference: 0.033 +/- 0.754 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 24 Average Difference: -0.062 +/- 1.066 ppm DATA CS_STAT_INFO CB RMS: 1.229 ppm Count: 23 Average Difference: -0.150 +/- 1.247 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.331 -0.184 RESID 3 (P): C 176.083 176.083 175.686 0.397 RESID 3 (P): CA 63.415 63.415 62.476 0.939 RESID 3 (P): CB 31.877 31.877 32.115 -0.238 RESID 4 (Y): N 117.838 117.838 124.456 -6.618 RESID 4 (Y): HA 4.460 4.460 4.726 -0.266 RESID 4 (Y): C 174.569 174.569 175.463 -0.894 RESID 4 (Y): CA 56.770 56.770 57.024 -0.254 RESID 4 (Y): CB 38.430 38.430 38.035 0.395 RESID 5 (Q): N 123.036 123.036 122.636 0.400 RESID 5 (Q): HA 4.877 4.877 5.172 -0.295 RESID 5 (Q): C 175.122 175.122 174.994 0.128 RESID 5 (Q): CA 54.558 54.558 54.748 -0.190 RESID 5 (Q): CB 31.592 31.592 31.333 0.259 RESID 6 (C): N 125.821 125.821 121.680 4.141 RESID 6 (C): HA 4.277 4.277 4.664 -0.387 RESID 6 (C): C 176.578 176.578 175.227 1.351 RESID 6 (C): CA 60.245 60.245 59.383 0.862 RESID 6 (C): CB 30.278 30.278 28.632 1.646 RESID 7 (D): N 129.841 129.841 130.391 -0.550 RESID 7 (D): HA 4.216 4.216 4.549 -0.333 RESID 7 (D): C 175.676 175.676 176.217 -0.541 RESID 7 (D): CA 56.350 56.350 56.527 -0.177 RESID 7 (D): CB 40.743 40.743 40.504 0.239 RESID 8 (Y): N 119.023 119.023 117.137 1.886 RESID 8 (Y): HA 4.240 4.240 4.607 -0.367 RESID 8 (Y): C 176.440 176.440 176.356 0.084 RESID 8 (Y): CA 59.546 59.546 57.819 1.727 RESID 8 (Y): CB 38.060 38.060 38.185 -0.125 RESID 9 (C): N 115.815 115.815 116.654 -0.839 RESID 9 (C): HA 5.038 5.038 4.826 0.212 RESID 9 (C): C 175.815 175.815 176.095 -0.280 RESID 9 (C): CA 58.310 58.310 60.084 -1.774 RESID 9 (C): CB 32.273 32.273 31.282 0.991 RESID 10 (G): N 111.402 111.402 109.091 2.311 RESID 10 (G): C 173.932 173.932 173.368 0.564 RESID 10 (G): CA 46.039 46.039 45.315 0.724 RESID 11 (R): N 122.427 122.427 120.235 2.192 RESID 11 (R): HA 3.928 3.928 4.132 -0.204 RESID 11 (R): C 174.220 174.220 174.345 -0.125 RESID 11 (R): CA 57.602 57.602 55.936 1.666 RESID 11 (R): CB 31.248 31.248 30.934 0.314 RESID 12 (S): N 115.605 115.605 120.774 -5.169 RESID 12 (S): HA 4.896 4.896 4.559 0.337 RESID 12 (S): C 172.775 172.775 173.665 -0.890 RESID 12 (S): CA 57.311 57.311 58.007 -0.696 RESID 12 (S): CB 65.516 65.516 63.325 2.191 RESID 13 (F): N 118.534 118.534 124.695 -6.161 RESID 13 (F): HA 4.591 4.591 4.682 -0.091 RESID 13 (F): C 175.330 175.330 176.645 -1.315 RESID 13 (F): CA 57.369 57.369 57.412 -0.043 RESID 13 (F): CB 43.443 43.443 40.963 2.480 RESID 14 (S): N 114.545 114.545 116.462 -1.917 RESID 14 (S): HA 4.491 4.491 4.544 -0.053 RESID 14 (S): C 173.113 173.113 173.916 -0.803 RESID 14 (S): CA 59.545 59.545 58.937 0.608 RESID 14 (S): CB 64.037 64.037 63.527 0.510 RESID 15 (D): N 117.860 117.860 122.337 -4.477 RESID 15 (D): HA 4.704 4.704 5.101 -0.397 RESID 15 (D): CA 51.697 51.697 51.692 0.005 RESID 15 (D): CB 42.344 42.344 43.039 -0.695 RESID 16 (P): HA 3.556 3.556 3.812 -0.256 RESID 16 (P): C 178.801 178.801 177.305 1.496 RESID 16 (P): CA 64.377 64.377 64.861 -0.484 RESID 16 (P): CB 31.568 31.568 31.502 0.066 RESID 17 (T): N 117.621 117.621 112.301 5.320 RESID 17 (T): HA 3.759 3.759 4.183 -0.424 RESID 17 (T): C 176.424 176.424 176.636 -0.212 RESID 17 (T): CA 66.554 66.554 64.939 1.615 RESID 17 (T): CB 67.664 67.664 68.650 -0.986 RESID 18 (S): N 119.883 119.883 118.026 1.857 RESID 18 (S): HA 3.871 3.871 4.177 -0.306 RESID 18 (S): C 177.038 177.038 176.023 1.015 RESID 18 (S): CA 61.906 61.906 61.471 0.435 RESID 18 (S): CB 61.877 61.877 62.638 -0.761 RESID 19 (K): N 121.563 121.563 121.491 0.072 RESID 19 (K): HA 2.613 2.613 3.351 -0.738 RESID 19 (K): C 176.639 176.639 178.553 -1.914 RESID 19 (K): CA 59.487 59.487 59.308 0.179 RESID 19 (K): CB 31.586 31.586 32.061 -0.475 RESID 20 (M): N 118.908 118.908 117.886 1.022 RESID 20 (M): HA 3.927 3.927 4.214 -0.287 RESID 20 (M): C 178.910 178.910 178.260 0.650 RESID 20 (M): CA 58.719 58.719 58.712 0.007 RESID 20 (M): CB 31.756 31.756 32.559 -0.803 RESID 21 (R): N 118.164 118.164 120.245 -2.081 RESID 21 (R): HA 3.905 3.905 4.273 -0.368 RESID 21 (R): C 179.107 179.107 178.498 0.609 RESID 21 (R): CA 58.807 58.807 59.334 -0.527 RESID 21 (R): CB 30.101 30.101 30.062 0.039 RESID 22 (H): N 117.794 117.794 119.829 -2.035 RESID 22 (H): HA 4.167 4.167 4.211 -0.044 RESID 22 (H): C 178.014 178.014 177.351 0.663 RESID 22 (H): CA 58.912 58.912 59.447 -0.534 RESID 22 (H): CB 27.921 27.921 29.475 -1.554 RESID 23 (L): N 122.319 122.319 118.934 3.385 RESID 23 (L): HA 3.784 3.784 4.052 -0.268 RESID 23 (L): C 179.021 179.021 179.126 -0.105 RESID 23 (L): CA 58.592 58.592 57.907 0.685 RESID 23 (L): CB 41.658 41.658 41.088 0.570 RESID 24 (E): N 116.297 116.297 118.147 -1.850 RESID 24 (E): HA 3.992 3.992 4.045 -0.053 RESID 24 (E): C 178.251 178.251 179.164 -0.913 RESID 24 (E): CA 58.329 58.329 59.320 -0.991 RESID 24 (E): CB 29.417 29.417 29.509 -0.092 RESID 25 (T): N 108.890 108.890 112.677 -3.787 RESID 25 (T): HA 4.010 4.010 4.176 -0.166 RESID 25 (T): C 175.170 175.170 174.915 0.255 RESID 25 (T): CA 63.499 63.499 63.914 -0.415 RESID 25 (T): CB 69.177 69.177 68.461 0.716 RESID 26 (H): N 118.044 118.044 117.891 0.153 RESID 26 (H): HA 4.467 4.467 4.388 0.079 RESID 26 (H): CA 55.261 55.261 58.965 -3.704 RESID 26 (H): CB 28.642 28.642 30.542 -1.900 N HA C CA CB H RESID 4 (Y): -6.618 -0.266 -0.894 -0.254 0.395 ----- RESID 5 (Q): 0.400 -0.295 0.128 -0.190 0.259 ----- RESID 6 (C): 4.141 -0.387 1.351 0.862 1.646 ----- RESID 7 (D): -0.550 -0.333 -0.541 -0.177 0.239 ----- RESID 8 (Y): 1.886 -0.367 0.084 1.727 -0.125 ----- RESID 9 (C): -0.839 0.212 -0.280 -1.774 0.991 ----- RESID 10 (G): 2.311 ----- 0.564 0.724 ----- ----- RESID 11 (R): 2.192 -0.204 -0.125 1.666 0.314 ----- RESID 12 (S): -5.169 0.337 -0.890 -0.696 2.191 ----- RESID 13 (F): -6.161 -0.091 -1.315 -0.043 2.480 ----- RESID 14 (S): -1.917 -0.053 -0.803 0.608 0.510 ----- RESID 15 (D): -4.477 -0.397 ----- 0.005 -0.695 ----- RESID 16 (P): ----- -0.256 1.496 -0.484 0.066 ----- RESID 17 (T): 5.320 -0.424 -0.212 1.615 -0.986 ----- RESID 18 (S): 1.857 -0.306 1.015 0.435 -0.761 ----- RESID 19 (K): 0.072 -0.738 -1.914 0.179 -0.475 ----- RESID 20 (M): 1.022 -0.287 0.650 0.007 -0.803 ----- RESID 21 (R): -2.081 -0.368 0.609 -0.527 0.039 ----- RESID 22 (H): -2.035 -0.044 0.663 -0.534 -1.554 ----- RESID 23 (L): 3.385 -0.268 -0.105 0.685 0.570 ----- RESID 24 (E): -1.850 -0.053 -0.913 -0.991 -0.092 ----- RESID 25 (T): -3.787 -0.166 0.255 -0.415 0.716 ----- RESID 26 (H): 0.153 0.079 ----- -3.704 -1.900 ----- DATA CS_STAT_INFO N RMS: 3.266 ppm Count: 22 Average Difference: 0.579 +/- 3.290 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 24 Average Difference: 0.183 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.847 ppm Count: 22 Average Difference: 0.035 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 1.137 ppm Count: 24 Average Difference: 0.014 +/- 1.161 ppm DATA CS_STAT_INFO CB RMS: 1.045 ppm Count: 23 Average Difference: -0.121 +/- 1.062 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.466 -0.319 RESID 3 (P): C 176.083 176.083 175.507 0.576 RESID 3 (P): CA 63.415 63.415 62.270 1.145 RESID 3 (P): CB 31.877 31.877 32.611 -0.734 RESID 4 (Y): N 117.838 117.838 120.608 -2.770 RESID 4 (Y): HA 4.460 4.460 4.599 -0.139 RESID 4 (Y): C 174.569 174.569 175.537 -0.968 RESID 4 (Y): CA 56.770 56.770 57.317 -0.547 RESID 4 (Y): CB 38.430 38.430 36.938 1.492 RESID 5 (Q): N 123.036 123.036 121.595 1.441 RESID 5 (Q): HA 4.877 4.877 4.654 0.223 RESID 5 (Q): C 175.122 175.122 175.722 -0.600 RESID 5 (Q): CA 54.558 54.558 55.075 -0.517 RESID 5 (Q): CB 31.592 31.592 29.025 2.567 RESID 6 (C): N 125.821 125.821 124.022 1.799 RESID 6 (C): HA 4.277 4.277 4.726 -0.449 RESID 6 (C): C 176.578 176.578 175.711 0.867 RESID 6 (C): CA 60.245 60.245 60.233 0.013 RESID 6 (C): CB 30.278 30.278 28.305 1.973 RESID 7 (D): N 129.841 129.841 128.763 1.078 RESID 7 (D): HA 4.216 4.216 4.365 -0.149 RESID 7 (D): C 175.676 175.676 175.961 -0.285 RESID 7 (D): CA 56.350 56.350 56.726 -0.376 RESID 7 (D): CB 40.743 40.743 40.748 -0.005 RESID 8 (Y): N 119.023 119.023 115.492 3.531 RESID 8 (Y): HA 4.240 4.240 4.616 -0.376 RESID 8 (Y): C 176.440 176.440 176.337 0.103 RESID 8 (Y): CA 59.546 59.546 59.200 0.346 RESID 8 (Y): CB 38.060 38.060 39.172 -1.112 RESID 9 (C): N 115.815 115.815 115.626 0.189 RESID 9 (C): HA 5.038 5.038 4.757 0.281 RESID 9 (C): C 175.815 175.815 175.927 -0.112 RESID 9 (C): CA 58.310 58.310 59.921 -1.611 RESID 9 (C): CB 32.273 32.273 30.177 2.096 RESID 10 (G): N 111.402 111.402 108.602 2.800 RESID 10 (G): C 173.932 173.932 173.320 0.612 RESID 10 (G): CA 46.039 46.039 45.386 0.653 RESID 11 (R): N 122.427 122.427 121.057 1.370 RESID 11 (R): HA 3.928 3.928 4.130 -0.202 RESID 11 (R): C 174.220 174.220 174.929 -0.709 RESID 11 (R): CA 57.602 57.602 54.886 2.716 RESID 11 (R): CB 31.248 31.248 30.494 0.754 RESID 12 (S): N 115.605 115.605 122.300 -6.695 RESID 12 (S): HA 4.896 4.896 4.454 0.442 RESID 12 (S): C 172.775 172.775 173.910 -1.135 RESID 12 (S): CA 57.311 57.311 57.327 -0.016 RESID 12 (S): CB 65.516 65.516 62.856 2.660 RESID 13 (F): N 118.534 118.534 125.309 -6.775 RESID 13 (F): HA 4.591 4.591 4.616 -0.025 RESID 13 (F): C 175.330 175.330 176.136 -0.806 RESID 13 (F): CA 57.369 57.369 57.627 -0.258 RESID 13 (F): CB 43.443 43.443 40.025 3.418 RESID 14 (S): N 114.545 114.545 117.738 -3.193 RESID 14 (S): HA 4.491 4.491 4.582 -0.091 RESID 14 (S): C 173.113 173.113 173.569 -0.456 RESID 14 (S): CA 59.545 59.545 59.775 -0.230 RESID 14 (S): CB 64.037 64.037 63.721 0.316 RESID 15 (D): N 117.860 117.860 121.877 -4.017 RESID 15 (D): HA 4.704 4.704 5.069 -0.365 RESID 15 (D): CA 51.697 51.697 51.922 -0.225 RESID 15 (D): CB 42.344 42.344 43.207 -0.863 RESID 16 (P): HA 3.556 3.556 3.703 -0.147 RESID 16 (P): C 178.801 178.801 177.482 1.319 RESID 16 (P): CA 64.377 64.377 65.146 -0.769 RESID 16 (P): CB 31.568 31.568 31.480 0.088 RESID 17 (T): N 117.621 117.621 112.715 4.906 RESID 17 (T): HA 3.759 3.759 4.059 -0.300 RESID 17 (T): C 176.424 176.424 176.507 -0.083 RESID 17 (T): CA 66.554 66.554 66.742 -0.188 RESID 17 (T): CB 67.664 67.664 68.115 -0.451 RESID 18 (S): N 119.883 119.883 116.438 3.445 RESID 18 (S): HA 3.871 3.871 4.298 -0.427 RESID 18 (S): C 177.038 177.038 176.022 1.016 RESID 18 (S): CA 61.906 61.906 61.226 0.680 RESID 18 (S): CB 61.877 61.877 62.779 -0.902 RESID 19 (K): N 121.563 121.563 121.178 0.385 RESID 19 (K): HA 2.613 2.613 3.484 -0.871 RESID 19 (K): C 176.639 176.639 177.960 -1.321 RESID 19 (K): CA 59.487 59.487 58.826 0.661 RESID 19 (K): CB 31.586 31.586 32.321 -0.735 RESID 20 (M): N 118.908 118.908 118.731 0.177 RESID 20 (M): HA 3.927 3.927 4.401 -0.474 RESID 20 (M): C 178.910 178.910 178.152 0.758 RESID 20 (M): CA 58.719 58.719 56.628 2.091 RESID 20 (M): CB 31.756 31.756 32.539 -0.783 RESID 21 (R): N 118.164 118.164 119.634 -1.470 RESID 21 (R): HA 3.905 3.905 3.977 -0.072 RESID 21 (R): C 179.107 179.107 178.435 0.672 RESID 21 (R): CA 58.807 58.807 59.873 -1.066 RESID 21 (R): CB 30.101 30.101 29.941 0.160 RESID 22 (H): N 117.794 117.794 119.772 -1.978 RESID 22 (H): HA 4.167 4.167 4.219 -0.052 RESID 22 (H): C 178.014 178.014 176.537 1.477 RESID 22 (H): CA 58.912 58.912 59.473 -0.561 RESID 22 (H): CB 27.921 27.921 29.598 -1.677 RESID 23 (L): N 122.319 122.319 118.459 3.860 RESID 23 (L): HA 3.784 3.784 4.335 -0.551 RESID 23 (L): C 179.021 179.021 179.323 -0.302 RESID 23 (L): CA 58.592 58.592 57.884 0.708 RESID 23 (L): CB 41.658 41.658 42.250 -0.592 RESID 24 (E): N 116.297 116.297 120.037 -3.740 RESID 24 (E): HA 3.992 3.992 4.117 -0.125 RESID 24 (E): C 178.251 178.251 178.692 -0.441 RESID 24 (E): CA 58.329 58.329 59.027 -0.698 RESID 24 (E): CB 29.417 29.417 29.370 0.047 RESID 25 (T): N 108.890 108.890 114.297 -5.407 RESID 25 (T): HA 4.010 4.010 4.154 -0.144 RESID 25 (T): C 175.170 175.170 174.773 0.397 RESID 25 (T): CA 63.499 63.499 63.645 -0.146 RESID 25 (T): CB 69.177 69.177 68.479 0.698 RESID 26 (H): N 118.044 118.044 119.493 -1.449 RESID 26 (H): HA 4.467 4.467 4.272 0.195 RESID 26 (H): CA 55.261 55.261 58.796 -3.535 RESID 26 (H): CB 28.642 28.642 29.547 -0.905 N HA C CA CB H RESID 4 (Y): -2.770 -0.139 -0.968 -0.547 1.492 ----- RESID 5 (Q): 1.441 0.223 -0.600 -0.517 2.567 ----- RESID 6 (C): 1.799 -0.449 0.867 0.013 1.973 ----- RESID 7 (D): 1.078 -0.149 -0.285 -0.376 -0.005 ----- RESID 8 (Y): 3.531 -0.376 0.103 0.346 -1.112 ----- RESID 9 (C): 0.189 0.281 -0.112 -1.611 2.096 ----- RESID 10 (G): 2.800 ----- 0.612 0.653 ----- ----- RESID 11 (R): 1.370 -0.202 -0.709 2.716 0.754 ----- RESID 12 (S): -6.695 0.442 -1.135 -0.016 2.660 ----- RESID 13 (F): -6.775 -0.025 -0.806 -0.258 3.418 ----- RESID 14 (S): -3.193 -0.091 -0.456 -0.230 0.316 ----- RESID 15 (D): -4.017 -0.365 ----- -0.225 -0.863 ----- RESID 16 (P): ----- -0.147 1.319 -0.769 0.088 ----- RESID 17 (T): 4.906 -0.300 -0.083 -0.188 -0.451 ----- RESID 18 (S): 3.445 -0.427 1.016 0.680 -0.902 ----- RESID 19 (K): 0.385 -0.871 -1.321 0.661 -0.735 ----- RESID 20 (M): 0.177 -0.474 0.758 2.091 -0.783 ----- RESID 21 (R): -1.470 -0.072 0.672 -1.066 0.160 ----- RESID 22 (H): -1.978 -0.052 1.477 -0.561 -1.677 ----- RESID 23 (L): 3.860 -0.551 -0.302 0.708 -0.592 ----- RESID 24 (E): -3.740 -0.125 -0.441 -0.698 0.047 ----- RESID 25 (T): -5.407 -0.144 0.397 -0.146 0.698 ----- RESID 26 (H): -1.449 0.195 ----- -3.535 -0.905 ----- DATA CS_STAT_INFO N RMS: 3.410 ppm Count: 22 Average Difference: 0.569 +/- 3.441 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 24 Average Difference: 0.152 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.789 ppm Count: 22 Average Difference: -0.026 +/- 0.807 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 24 Average Difference: 0.072 +/- 1.206 ppm DATA CS_STAT_INFO CB RMS: 1.410 ppm Count: 23 Average Difference: -0.326 +/- 1.402 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.483 -0.336 RESID 3 (P): C 176.083 176.083 175.424 0.659 RESID 3 (P): CA 63.415 63.415 62.269 1.146 RESID 3 (P): CB 31.877 31.877 31.764 0.113 RESID 4 (Y): N 117.838 117.838 124.422 -6.584 RESID 4 (Y): HA 4.460 4.460 4.618 -0.158 RESID 4 (Y): C 174.569 174.569 175.283 -0.714 RESID 4 (Y): CA 56.770 56.770 56.573 0.197 RESID 4 (Y): CB 38.430 38.430 38.526 -0.096 RESID 5 (Q): N 123.036 123.036 123.725 -0.689 RESID 5 (Q): HA 4.877 4.877 4.464 0.413 RESID 5 (Q): C 175.122 175.122 175.095 0.027 RESID 5 (Q): CA 54.558 54.558 54.099 0.459 RESID 5 (Q): CB 31.592 31.592 28.974 2.618 RESID 6 (C): N 125.821 125.821 124.267 1.554 RESID 6 (C): HA 4.277 4.277 4.639 -0.362 RESID 6 (C): C 176.578 176.578 175.293 1.285 RESID 6 (C): CA 60.245 60.245 59.022 1.223 RESID 6 (C): CB 30.278 30.278 28.634 1.644 RESID 7 (D): N 129.841 129.841 130.151 -0.310 RESID 7 (D): HA 4.216 4.216 4.393 -0.177 RESID 7 (D): C 175.676 175.676 176.037 -0.361 RESID 7 (D): CA 56.350 56.350 56.435 -0.085 RESID 7 (D): CB 40.743 40.743 40.363 0.380 RESID 8 (Y): N 119.023 119.023 116.521 2.502 RESID 8 (Y): HA 4.240 4.240 4.601 -0.361 RESID 8 (Y): C 176.440 176.440 176.310 0.130 RESID 8 (Y): CA 59.546 59.546 58.783 0.763 RESID 8 (Y): CB 38.060 38.060 38.984 -0.924 RESID 9 (C): N 115.815 115.815 117.496 -1.681 RESID 9 (C): HA 5.038 5.038 4.858 0.180 RESID 9 (C): C 175.815 175.815 175.985 -0.170 RESID 9 (C): CA 58.310 58.310 60.297 -1.987 RESID 9 (C): CB 32.273 32.273 30.858 1.415 RESID 10 (G): N 111.402 111.402 108.893 2.509 RESID 10 (G): C 173.932 173.932 173.363 0.569 RESID 10 (G): CA 46.039 46.039 45.215 0.824 RESID 11 (R): N 122.427 122.427 121.516 0.911 RESID 11 (R): HA 3.928 3.928 4.311 -0.383 RESID 11 (R): C 174.220 174.220 174.799 -0.579 RESID 11 (R): CA 57.602 57.602 53.873 3.729 RESID 11 (R): CB 31.248 31.248 31.004 0.244 RESID 12 (S): N 115.605 115.605 121.694 -6.089 RESID 12 (S): HA 4.896 4.896 4.292 0.604 RESID 12 (S): C 172.775 172.775 173.299 -0.524 RESID 12 (S): CA 57.311 57.311 58.324 -1.013 RESID 12 (S): CB 65.516 65.516 63.641 1.875 RESID 13 (F): N 118.534 118.534 124.957 -6.423 RESID 13 (F): HA 4.591 4.591 4.723 -0.132 RESID 13 (F): C 175.330 175.330 176.283 -0.953 RESID 13 (F): CA 57.369 57.369 56.850 0.519 RESID 13 (F): CB 43.443 43.443 39.668 3.775 RESID 14 (S): N 114.545 114.545 117.069 -2.524 RESID 14 (S): HA 4.491 4.491 4.475 0.016 RESID 14 (S): C 173.113 173.113 173.804 -0.691 RESID 14 (S): CA 59.545 59.545 59.435 0.110 RESID 14 (S): CB 64.037 64.037 63.798 0.239 RESID 15 (D): N 117.860 117.860 120.972 -3.112 RESID 15 (D): HA 4.704 4.704 5.251 -0.547 RESID 15 (D): CA 51.697 51.697 51.906 -0.209 RESID 15 (D): CB 42.344 42.344 43.345 -1.001 RESID 16 (P): HA 3.556 3.556 4.104 -0.548 RESID 16 (P): C 178.801 178.801 177.904 0.897 RESID 16 (P): CA 64.377 64.377 65.164 -0.787 RESID 16 (P): CB 31.568 31.568 31.777 -0.209 RESID 17 (T): N 117.621 117.621 111.526 6.095 RESID 17 (T): HA 3.759 3.759 4.198 -0.439 RESID 17 (T): C 176.424 176.424 176.709 -0.285 RESID 17 (T): CA 66.554 66.554 64.916 1.638 RESID 17 (T): CB 67.664 67.664 68.674 -1.010 RESID 18 (S): N 119.883 119.883 117.375 2.508 RESID 18 (S): HA 3.871 3.871 4.288 -0.417 RESID 18 (S): C 177.038 177.038 176.085 0.953 RESID 18 (S): CA 61.906 61.906 61.523 0.383 RESID 18 (S): CB 61.877 61.877 62.952 -1.075 RESID 19 (K): N 121.563 121.563 121.750 -0.187 RESID 19 (K): HA 2.613 2.613 3.866 -1.253 RESID 19 (K): C 176.639 176.639 178.356 -1.717 RESID 19 (K): CA 59.487 59.487 58.909 0.578 RESID 19 (K): CB 31.586 31.586 32.433 -0.847 RESID 20 (M): N 118.908 118.908 119.852 -0.944 RESID 20 (M): HA 3.927 3.927 4.365 -0.438 RESID 20 (M): C 178.910 178.910 178.001 0.909 RESID 20 (M): CA 58.719 58.719 56.970 1.749 RESID 20 (M): CB 31.756 31.756 32.280 -0.524 RESID 21 (R): N 118.164 118.164 119.627 -1.463 RESID 21 (R): HA 3.905 3.905 3.906 -0.001 RESID 21 (R): C 179.107 179.107 178.435 0.672 RESID 21 (R): CA 58.807 58.807 59.896 -1.089 RESID 21 (R): CB 30.101 30.101 30.189 -0.088 RESID 22 (H): N 117.794 117.794 118.981 -1.187 RESID 22 (H): HA 4.167 4.167 4.270 -0.103 RESID 22 (H): C 178.014 178.014 177.490 0.524 RESID 22 (H): CA 58.912 58.912 59.648 -0.736 RESID 22 (H): CB 27.921 27.921 29.546 -1.625 RESID 23 (L): N 122.319 122.319 118.748 3.571 RESID 23 (L): HA 3.784 3.784 4.304 -0.520 RESID 23 (L): C 179.021 179.021 178.334 0.687 RESID 23 (L): CA 58.592 58.592 57.872 0.720 RESID 23 (L): CB 41.658 41.658 42.116 -0.458 RESID 24 (E): N 116.297 116.297 117.950 -1.653 RESID 24 (E): HA 3.992 3.992 4.125 -0.133 RESID 24 (E): C 178.251 178.251 179.265 -1.014 RESID 24 (E): CA 58.329 58.329 59.173 -0.844 RESID 24 (E): CB 29.417 29.417 29.784 -0.367 RESID 25 (T): N 108.890 108.890 114.728 -5.838 RESID 25 (T): HA 4.010 4.010 4.060 -0.050 RESID 25 (T): C 175.170 175.170 174.676 0.494 RESID 25 (T): CA 63.499 63.499 65.429 -1.930 RESID 25 (T): CB 69.177 69.177 68.437 0.740 RESID 26 (H): N 118.044 118.044 117.440 0.604 RESID 26 (H): HA 4.467 4.467 4.385 0.082 RESID 26 (H): CA 55.261 55.261 57.385 -2.124 RESID 26 (H): CB 28.642 28.642 29.565 -0.923 N HA C CA CB H RESID 4 (Y): -6.584 -0.158 -0.714 0.197 -0.096 ----- RESID 5 (Q): -0.689 0.413 0.027 0.459 2.618 ----- RESID 6 (C): 1.554 -0.362 1.285 1.223 1.644 ----- RESID 7 (D): -0.310 -0.177 -0.361 -0.085 0.380 ----- RESID 8 (Y): 2.502 -0.361 0.130 0.763 -0.924 ----- RESID 9 (C): -1.681 0.180 -0.170 -1.987 1.415 ----- RESID 10 (G): 2.509 ----- 0.569 0.824 ----- ----- RESID 11 (R): 0.911 -0.383 -0.579 3.729 0.244 ----- RESID 12 (S): -6.089 0.604 -0.524 -1.013 1.875 ----- RESID 13 (F): -6.423 -0.132 -0.953 0.519 3.775 ----- RESID 14 (S): -2.524 0.016 -0.691 0.110 0.239 ----- RESID 15 (D): -3.112 -0.547 ----- -0.209 -1.001 ----- RESID 16 (P): ----- -0.548 0.897 -0.787 -0.209 ----- RESID 17 (T): 6.095 -0.439 -0.285 1.638 -1.010 ----- RESID 18 (S): 2.508 -0.417 0.953 0.383 -1.075 ----- RESID 19 (K): -0.187 -1.253 -1.717 0.578 -0.847 ----- RESID 20 (M): -0.944 -0.438 0.909 1.749 -0.524 ----- RESID 21 (R): -1.463 -0.001 0.672 -1.089 -0.088 ----- RESID 22 (H): -1.187 -0.103 0.524 -0.736 -1.625 ----- RESID 23 (L): 3.571 -0.520 0.687 0.720 -0.458 ----- RESID 24 (E): -1.653 -0.133 -1.014 -0.844 -0.367 ----- RESID 25 (T): -5.838 -0.050 0.494 -1.930 0.740 ----- RESID 26 (H): 0.604 0.082 ----- -2.124 -0.923 ----- DATA CS_STAT_INFO N RMS: 3.403 ppm Count: 22 Average Difference: 0.838 +/- 3.376 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 24 Average Difference: 0.190 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.773 ppm Count: 22 Average Difference: -0.036 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 1.316 ppm Count: 24 Average Difference: -0.135 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.303 ppm Count: 23 Average Difference: -0.169 +/- 1.321 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.527 -0.380 RESID 3 (P): C 176.083 176.083 175.584 0.499 RESID 3 (P): CA 63.415 63.415 62.106 1.308 RESID 3 (P): CB 31.877 31.877 32.222 -0.345 RESID 4 (Y): N 117.838 117.838 119.898 -2.060 RESID 4 (Y): HA 4.460 4.460 4.762 -0.302 RESID 4 (Y): C 174.569 174.569 175.336 -0.767 RESID 4 (Y): CA 56.770 56.770 56.817 -0.047 RESID 4 (Y): CB 38.430 38.430 39.099 -0.669 RESID 5 (Q): N 123.036 123.036 123.289 -0.253 RESID 5 (Q): HA 4.877 4.877 4.793 0.084 RESID 5 (Q): C 175.122 175.122 174.667 0.455 RESID 5 (Q): CA 54.558 54.558 54.651 -0.093 RESID 5 (Q): CB 31.592 31.592 30.110 1.482 RESID 6 (C): N 125.821 125.821 121.982 3.839 RESID 6 (C): HA 4.277 4.277 4.829 -0.552 RESID 6 (C): C 176.578 176.578 175.281 1.297 RESID 6 (C): CA 60.245 60.245 59.158 1.087 RESID 6 (C): CB 30.278 30.278 28.545 1.733 RESID 7 (D): N 129.841 129.841 129.050 0.791 RESID 7 (D): HA 4.216 4.216 4.374 -0.158 RESID 7 (D): C 175.676 175.676 175.913 -0.237 RESID 7 (D): CA 56.350 56.350 56.410 -0.060 RESID 7 (D): CB 40.743 40.743 40.620 0.123 RESID 8 (Y): N 119.023 119.023 116.042 2.981 RESID 8 (Y): HA 4.240 4.240 4.634 -0.394 RESID 8 (Y): C 176.440 176.440 176.249 0.191 RESID 8 (Y): CA 59.546 59.546 58.318 1.228 RESID 8 (Y): CB 38.060 38.060 38.695 -0.635 RESID 9 (C): N 115.815 115.815 117.332 -1.517 RESID 9 (C): HA 5.038 5.038 4.806 0.232 RESID 9 (C): C 175.815 175.815 176.083 -0.268 RESID 9 (C): CA 58.310 58.310 60.119 -1.809 RESID 9 (C): CB 32.273 32.273 30.713 1.560 RESID 10 (G): N 111.402 111.402 109.120 2.282 RESID 10 (G): C 173.932 173.932 173.492 0.440 RESID 10 (G): CA 46.039 46.039 45.324 0.715 RESID 11 (R): N 122.427 122.427 121.667 0.760 RESID 11 (R): HA 3.928 3.928 4.188 -0.260 RESID 11 (R): C 174.220 174.220 174.788 -0.568 RESID 11 (R): CA 57.602 57.602 54.258 3.344 RESID 11 (R): CB 31.248 31.248 30.746 0.502 RESID 12 (S): N 115.605 115.605 119.893 -4.288 RESID 12 (S): HA 4.896 4.896 4.449 0.447 RESID 12 (S): C 172.775 172.775 173.575 -0.800 RESID 12 (S): CA 57.311 57.311 57.233 0.078 RESID 12 (S): CB 65.516 65.516 63.582 1.934 RESID 13 (F): N 118.534 118.534 124.677 -6.143 RESID 13 (F): HA 4.591 4.591 4.786 -0.195 RESID 13 (F): C 175.330 175.330 176.796 -1.466 RESID 13 (F): CA 57.369 57.369 57.255 0.114 RESID 13 (F): CB 43.443 43.443 41.343 2.100 RESID 14 (S): N 114.545 114.545 115.899 -1.354 RESID 14 (S): HA 4.491 4.491 4.671 -0.180 RESID 14 (S): C 173.113 173.113 173.657 -0.544 RESID 14 (S): CA 59.545 59.545 58.658 0.887 RESID 14 (S): CB 64.037 64.037 63.464 0.573 RESID 15 (D): N 117.860 117.860 122.827 -4.967 RESID 15 (D): HA 4.704 4.704 5.080 -0.376 RESID 15 (D): CA 51.697 51.697 51.860 -0.163 RESID 15 (D): CB 42.344 42.344 42.853 -0.509 RESID 16 (P): HA 3.556 3.556 3.541 0.016 RESID 16 (P): C 178.801 178.801 177.662 1.139 RESID 16 (P): CA 64.377 64.377 64.764 -0.387 RESID 16 (P): CB 31.568 31.568 31.695 -0.127 RESID 17 (T): N 117.621 117.621 112.776 4.845 RESID 17 (T): HA 3.759 3.759 4.077 -0.318 RESID 17 (T): C 176.424 176.424 176.379 0.045 RESID 17 (T): CA 66.554 66.554 66.566 -0.012 RESID 17 (T): CB 67.664 67.664 68.305 -0.641 RESID 18 (S): N 119.883 119.883 117.973 1.910 RESID 18 (S): HA 3.871 3.871 4.253 -0.382 RESID 18 (S): C 177.038 177.038 176.030 1.008 RESID 18 (S): CA 61.906 61.906 61.442 0.464 RESID 18 (S): CB 61.877 61.877 62.382 -0.505 RESID 19 (K): N 121.563 121.563 121.195 0.368 RESID 19 (K): HA 2.613 2.613 3.642 -1.029 RESID 19 (K): C 176.639 176.639 178.075 -1.436 RESID 19 (K): CA 59.487 59.487 58.865 0.622 RESID 19 (K): CB 31.586 31.586 32.283 -0.697 RESID 20 (M): N 118.908 118.908 119.489 -0.581 RESID 20 (M): HA 3.927 3.927 4.399 -0.472 RESID 20 (M): C 178.910 178.910 177.858 1.052 RESID 20 (M): CA 58.719 58.719 57.143 1.576 RESID 20 (M): CB 31.756 31.756 32.465 -0.709 RESID 21 (R): N 118.164 118.164 118.907 -0.743 RESID 21 (R): HA 3.905 3.905 3.988 -0.083 RESID 21 (R): C 179.107 179.107 178.785 0.322 RESID 21 (R): CA 58.807 58.807 59.627 -0.820 RESID 21 (R): CB 30.101 30.101 29.928 0.173 RESID 22 (H): N 117.794 117.794 120.649 -2.855 RESID 22 (H): HA 4.167 4.167 4.373 -0.206 RESID 22 (H): C 178.014 178.014 177.173 0.841 RESID 22 (H): CA 58.912 58.912 59.559 -0.647 RESID 22 (H): CB 27.921 27.921 29.749 -1.828 RESID 23 (L): N 122.319 122.319 117.894 4.425 RESID 23 (L): HA 3.784 3.784 4.389 -0.605 RESID 23 (L): C 179.021 179.021 178.718 0.303 RESID 23 (L): CA 58.592 58.592 57.897 0.695 RESID 23 (L): CB 41.658 41.658 42.291 -0.633 RESID 24 (E): N 116.297 116.297 118.089 -1.792 RESID 24 (E): HA 3.992 3.992 4.205 -0.213 RESID 24 (E): C 178.251 178.251 177.601 0.650 RESID 24 (E): CA 58.329 58.329 58.919 -0.590 RESID 24 (E): CB 29.417 29.417 30.276 -0.859 RESID 25 (T): N 108.890 108.890 110.259 -1.369 RESID 25 (T): HA 4.010 4.010 4.303 -0.293 RESID 25 (T): C 175.170 175.170 176.097 -0.927 RESID 25 (T): CA 63.499 63.499 63.331 0.168 RESID 25 (T): CB 69.177 69.177 68.818 0.359 RESID 26 (H): N 118.044 118.044 121.733 -3.689 RESID 26 (H): HA 4.467 4.467 4.439 0.028 RESID 26 (H): CA 55.261 55.261 56.633 -1.371 RESID 26 (H): CB 28.642 28.642 28.190 0.452 N HA C CA CB H RESID 4 (Y): -2.060 -0.302 -0.767 -0.047 -0.669 ----- RESID 5 (Q): -0.253 0.084 0.455 -0.093 1.482 ----- RESID 6 (C): 3.839 -0.552 1.297 1.087 1.733 ----- RESID 7 (D): 0.791 -0.158 -0.237 -0.060 0.123 ----- RESID 8 (Y): 2.981 -0.394 0.191 1.228 -0.635 ----- RESID 9 (C): -1.517 0.232 -0.268 -1.809 1.560 ----- RESID 10 (G): 2.282 ----- 0.440 0.715 ----- ----- RESID 11 (R): 0.760 -0.260 -0.568 3.344 0.502 ----- RESID 12 (S): -4.288 0.447 -0.800 0.078 1.934 ----- RESID 13 (F): -6.143 -0.195 -1.466 0.114 2.100 ----- RESID 14 (S): -1.354 -0.180 -0.544 0.887 0.573 ----- RESID 15 (D): -4.967 -0.376 ----- -0.163 -0.509 ----- RESID 16 (P): ----- 0.016 1.139 -0.387 -0.127 ----- RESID 17 (T): 4.845 -0.318 0.045 -0.012 -0.641 ----- RESID 18 (S): 1.910 -0.382 1.008 0.464 -0.505 ----- RESID 19 (K): 0.368 -1.029 -1.436 0.622 -0.697 ----- RESID 20 (M): -0.581 -0.472 1.052 1.576 -0.709 ----- RESID 21 (R): -0.743 -0.083 0.322 -0.820 0.173 ----- RESID 22 (H): -2.855 -0.206 0.841 -0.647 -1.828 ----- RESID 23 (L): 4.425 -0.605 0.303 0.695 -0.633 ----- RESID 24 (E): -1.792 -0.213 0.650 -0.590 -0.859 ----- RESID 25 (T): -1.369 -0.293 -0.927 0.168 0.359 ----- RESID 26 (H): -3.689 0.028 ----- -1.371 0.452 ----- DATA CS_STAT_INFO N RMS: 2.968 ppm Count: 22 Average Difference: 0.428 +/- 3.007 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 24 Average Difference: 0.211 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.802 ppm Count: 22 Average Difference: -0.056 +/- 0.819 ppm DATA CS_STAT_INFO CA RMS: 1.066 ppm Count: 24 Average Difference: -0.262 +/- 1.056 ppm DATA CS_STAT_INFO CB RMS: 1.024 ppm Count: 23 Average Difference: -0.123 +/- 1.040 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.595 -0.448 RESID 3 (P): C 176.083 176.083 175.635 0.448 RESID 3 (P): CA 63.415 63.415 62.315 1.100 RESID 3 (P): CB 31.877 31.877 31.964 -0.087 RESID 4 (Y): N 117.838 117.838 124.069 -6.231 RESID 4 (Y): HA 4.460 4.460 4.708 -0.248 RESID 4 (Y): C 174.569 174.569 175.327 -0.758 RESID 4 (Y): CA 56.770 56.770 56.929 -0.159 RESID 4 (Y): CB 38.430 38.430 40.698 -2.268 RESID 5 (Q): N 123.036 123.036 122.706 0.330 RESID 5 (Q): HA 4.877 4.877 4.435 0.442 RESID 5 (Q): C 175.122 175.122 175.327 -0.205 RESID 5 (Q): CA 54.558 54.558 55.913 -1.355 RESID 5 (Q): CB 31.592 31.592 29.397 2.195 RESID 6 (C): N 125.821 125.821 125.784 0.037 RESID 6 (C): HA 4.277 4.277 4.587 -0.310 RESID 6 (C): C 176.578 176.578 175.495 1.083 RESID 6 (C): CA 60.245 60.245 59.285 0.960 RESID 6 (C): CB 30.278 30.278 28.779 1.499 RESID 7 (D): N 129.841 129.841 129.637 0.204 RESID 7 (D): HA 4.216 4.216 4.392 -0.176 RESID 7 (D): C 175.676 175.676 176.244 -0.568 RESID 7 (D): CA 56.350 56.350 56.470 -0.120 RESID 7 (D): CB 40.743 40.743 40.488 0.255 RESID 8 (Y): N 119.023 119.023 116.073 2.950 RESID 8 (Y): HA 4.240 4.240 4.717 -0.477 RESID 8 (Y): C 176.440 176.440 176.458 -0.018 RESID 8 (Y): CA 59.546 59.546 58.379 1.167 RESID 8 (Y): CB 38.060 38.060 38.589 -0.529 RESID 9 (C): N 115.815 115.815 118.257 -2.442 RESID 9 (C): HA 5.038 5.038 4.822 0.216 RESID 9 (C): C 175.815 175.815 176.215 -0.400 RESID 9 (C): CA 58.310 58.310 60.489 -2.179 RESID 9 (C): CB 32.273 32.273 29.940 2.333 RESID 10 (G): N 111.402 111.402 109.319 2.083 RESID 10 (G): C 173.932 173.932 173.263 0.669 RESID 10 (G): CA 46.039 46.039 45.311 0.728 RESID 11 (R): N 122.427 122.427 120.689 1.738 RESID 11 (R): HA 3.928 3.928 4.426 -0.498 RESID 11 (R): C 174.220 174.220 174.285 -0.065 RESID 11 (R): CA 57.602 57.602 54.431 3.171 RESID 11 (R): CB 31.248 31.248 32.209 -0.961 RESID 12 (S): N 115.605 115.605 121.781 -6.176 RESID 12 (S): HA 4.896 4.896 4.587 0.309 RESID 12 (S): C 172.775 172.775 173.667 -0.892 RESID 12 (S): CA 57.311 57.311 58.415 -1.104 RESID 12 (S): CB 65.516 65.516 63.233 2.283 RESID 13 (F): N 118.534 118.534 126.398 -7.864 RESID 13 (F): HA 4.591 4.591 4.640 -0.049 RESID 13 (F): C 175.330 175.330 176.326 -0.996 RESID 13 (F): CA 57.369 57.369 56.811 0.558 RESID 13 (F): CB 43.443 43.443 39.694 3.749 RESID 14 (S): N 114.545 114.545 118.011 -3.466 RESID 14 (S): HA 4.491 4.491 4.460 0.031 RESID 14 (S): C 173.113 173.113 172.953 0.160 RESID 14 (S): CA 59.545 59.545 58.362 1.183 RESID 14 (S): CB 64.037 64.037 62.881 1.156 RESID 15 (D): N 117.860 117.860 122.900 -5.040 RESID 15 (D): HA 4.704 4.704 5.141 -0.437 RESID 15 (D): CA 51.697 51.697 52.239 -0.542 RESID 15 (D): CB 42.344 42.344 41.907 0.437 RESID 16 (P): HA 3.556 3.556 4.372 -0.816 RESID 16 (P): C 178.801 178.801 177.730 1.071 RESID 16 (P): CA 64.377 64.377 65.664 -1.287 RESID 16 (P): CB 31.568 31.568 32.105 -0.537 RESID 17 (T): N 117.621 117.621 112.061 5.560 RESID 17 (T): HA 3.759 3.759 4.227 -0.468 RESID 17 (T): C 176.424 176.424 176.041 0.383 RESID 17 (T): CA 66.554 66.554 65.558 0.996 RESID 17 (T): CB 67.664 67.664 68.762 -1.098 RESID 18 (S): N 119.883 119.883 118.021 1.862 RESID 18 (S): HA 3.871 3.871 4.293 -0.422 RESID 18 (S): C 177.038 177.038 175.892 1.146 RESID 18 (S): CA 61.906 61.906 61.138 0.768 RESID 18 (S): CB 61.877 61.877 62.977 -1.100 RESID 19 (K): N 121.563 121.563 121.975 -0.412 RESID 19 (K): HA 2.613 2.613 3.720 -1.107 RESID 19 (K): C 176.639 176.639 178.044 -1.405 RESID 19 (K): CA 59.487 59.487 59.035 0.452 RESID 19 (K): CB 31.586 31.586 32.432 -0.846 RESID 20 (M): N 118.908 118.908 119.571 -0.663 RESID 20 (M): HA 3.927 3.927 4.256 -0.329 RESID 20 (M): C 178.910 178.910 178.119 0.791 RESID 20 (M): CA 58.719 58.719 58.205 0.514 RESID 20 (M): CB 31.756 31.756 31.879 -0.123 RESID 21 (R): N 118.164 118.164 118.004 0.160 RESID 21 (R): HA 3.905 3.905 3.996 -0.091 RESID 21 (R): C 179.107 179.107 178.415 0.692 RESID 21 (R): CA 58.807 58.807 59.520 -0.714 RESID 21 (R): CB 30.101 30.101 29.861 0.240 RESID 22 (H): N 117.794 117.794 120.728 -2.934 RESID 22 (H): HA 4.167 4.167 4.245 -0.078 RESID 22 (H): C 178.014 178.014 177.104 0.910 RESID 22 (H): CA 58.912 58.912 59.927 -1.015 RESID 22 (H): CB 27.921 27.921 29.587 -1.665 RESID 23 (L): N 122.319 122.319 119.862 2.457 RESID 23 (L): HA 3.784 3.784 4.187 -0.403 RESID 23 (L): C 179.021 179.021 179.089 -0.068 RESID 23 (L): CA 58.592 58.592 57.932 0.659 RESID 23 (L): CB 41.658 41.658 41.294 0.364 RESID 24 (E): N 116.297 116.297 116.583 -0.286 RESID 24 (E): HA 3.992 3.992 4.050 -0.058 RESID 24 (E): C 178.251 178.251 179.132 -0.881 RESID 24 (E): CA 58.329 58.329 59.056 -0.727 RESID 24 (E): CB 29.417 29.417 29.134 0.284 RESID 25 (T): N 108.890 108.890 114.194 -5.304 RESID 25 (T): HA 4.010 4.010 4.173 -0.163 RESID 25 (T): C 175.170 175.170 175.801 -0.631 RESID 25 (T): CA 63.499 63.499 65.351 -1.852 RESID 25 (T): CB 69.177 69.177 69.395 -0.218 RESID 26 (H): N 118.044 118.044 115.532 2.512 RESID 26 (H): HA 4.467 4.467 4.693 -0.226 RESID 26 (H): CA 55.261 55.261 55.224 0.037 RESID 26 (H): CB 28.642 28.642 29.951 -1.309 N HA C CA CB H RESID 4 (Y): -6.231 -0.248 -0.758 -0.159 -2.268 ----- RESID 5 (Q): 0.330 0.442 -0.205 -1.355 2.195 ----- RESID 6 (C): 0.037 -0.310 1.083 0.960 1.499 ----- RESID 7 (D): 0.204 -0.176 -0.568 -0.120 0.255 ----- RESID 8 (Y): 2.950 -0.477 -0.018 1.167 -0.529 ----- RESID 9 (C): -2.442 0.216 -0.400 -2.179 2.333 ----- RESID 10 (G): 2.083 ----- 0.669 0.728 ----- ----- RESID 11 (R): 1.738 -0.498 -0.065 3.171 -0.961 ----- RESID 12 (S): -6.176 0.309 -0.892 -1.104 2.283 ----- RESID 13 (F): -7.864 -0.049 -0.996 0.558 3.749 ----- RESID 14 (S): -3.466 0.031 0.160 1.183 1.156 ----- RESID 15 (D): -5.040 -0.437 ----- -0.542 0.437 ----- RESID 16 (P): ----- -0.816 1.071 -1.287 -0.537 ----- RESID 17 (T): 5.560 -0.468 0.383 0.996 -1.098 ----- RESID 18 (S): 1.862 -0.422 1.146 0.768 -1.100 ----- RESID 19 (K): -0.412 -1.107 -1.405 0.452 -0.846 ----- RESID 20 (M): -0.663 -0.329 0.791 0.514 -0.123 ----- RESID 21 (R): 0.160 -0.091 0.692 -0.714 0.240 ----- RESID 22 (H): -2.934 -0.078 0.910 -1.015 -1.665 ----- RESID 23 (L): 2.457 -0.403 -0.068 0.659 0.364 ----- RESID 24 (E): -0.286 -0.058 -0.881 -0.727 0.284 ----- RESID 25 (T): -5.304 -0.163 -0.631 -1.852 -0.218 ----- RESID 26 (H): 2.512 -0.226 ----- 0.037 -1.309 ----- DATA CS_STAT_INFO N RMS: 3.584 ppm Count: 22 Average Difference: 0.951 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.425 ppm Count: 24 Average Difference: 0.220 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.752 ppm Count: 22 Average Difference: -0.021 +/- 0.769 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 24 Average Difference: -0.052 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.444 ppm Count: 23 Average Difference: -0.176 +/- 1.465 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.486 -0.339 RESID 3 (P): C 176.083 176.083 175.542 0.541 RESID 3 (P): CA 63.415 63.415 62.340 1.075 RESID 3 (P): CB 31.877 31.877 32.626 -0.749 RESID 4 (Y): N 117.838 117.838 120.691 -2.853 RESID 4 (Y): HA 4.460 4.460 4.645 -0.185 RESID 4 (Y): C 174.569 174.569 175.476 -0.907 RESID 4 (Y): CA 56.770 56.770 57.025 -0.255 RESID 4 (Y): CB 38.430 38.430 37.567 0.863 RESID 5 (Q): N 123.036 123.036 124.462 -1.426 RESID 5 (Q): HA 4.877 4.877 4.902 -0.025 RESID 5 (Q): C 175.122 175.122 175.001 0.121 RESID 5 (Q): CA 54.558 54.558 55.638 -1.080 RESID 5 (Q): CB 31.592 31.592 30.611 0.981 RESID 6 (C): N 125.821 125.821 125.949 -0.128 RESID 6 (C): HA 4.277 4.277 4.692 -0.415 RESID 6 (C): C 176.578 176.578 175.234 1.344 RESID 6 (C): CA 60.245 60.245 59.521 0.724 RESID 6 (C): CB 30.278 30.278 28.743 1.535 RESID 7 (D): N 129.841 129.841 129.865 -0.024 RESID 7 (D): HA 4.216 4.216 4.473 -0.257 RESID 7 (D): C 175.676 175.676 176.044 -0.368 RESID 7 (D): CA 56.350 56.350 56.602 -0.252 RESID 7 (D): CB 40.743 40.743 40.470 0.273 RESID 8 (Y): N 119.023 119.023 115.477 3.546 RESID 8 (Y): HA 4.240 4.240 4.816 -0.576 RESID 8 (Y): C 176.440 176.440 176.022 0.418 RESID 8 (Y): CA 59.546 59.546 57.545 2.001 RESID 8 (Y): CB 38.060 38.060 38.885 -0.825 RESID 9 (C): N 115.815 115.815 116.418 -0.603 RESID 9 (C): HA 5.038 5.038 4.817 0.221 RESID 9 (C): C 175.815 175.815 175.843 -0.028 RESID 9 (C): CA 58.310 58.310 59.638 -1.328 RESID 9 (C): CB 32.273 32.273 31.169 1.105 RESID 10 (G): N 111.402 111.402 109.553 1.849 RESID 10 (G): C 173.932 173.932 173.490 0.442 RESID 10 (G): CA 46.039 46.039 45.368 0.671 RESID 11 (R): N 122.427 122.427 121.234 1.193 RESID 11 (R): HA 3.928 3.928 4.324 -0.396 RESID 11 (R): C 174.220 174.220 174.915 -0.695 RESID 11 (R): CA 57.602 57.602 55.347 2.255 RESID 11 (R): CB 31.248 31.248 31.430 -0.182 RESID 12 (S): N 115.605 115.605 119.633 -4.028 RESID 12 (S): HA 4.896 4.896 4.871 0.025 RESID 12 (S): C 172.775 172.775 173.934 -1.159 RESID 12 (S): CA 57.311 57.311 57.283 0.028 RESID 12 (S): CB 65.516 65.516 63.428 2.087 RESID 13 (F): N 118.534 118.534 125.574 -7.040 RESID 13 (F): HA 4.591 4.591 4.717 -0.126 RESID 13 (F): C 175.330 175.330 176.662 -1.332 RESID 13 (F): CA 57.369 57.369 57.363 0.006 RESID 13 (F): CB 43.443 43.443 41.346 2.097 RESID 14 (S): N 114.545 114.545 116.751 -2.206 RESID 14 (S): HA 4.491 4.491 4.576 -0.085 RESID 14 (S): C 173.113 173.113 173.509 -0.396 RESID 14 (S): CA 59.545 59.545 59.024 0.521 RESID 14 (S): CB 64.037 64.037 63.820 0.217 RESID 15 (D): N 117.860 117.860 121.767 -3.907 RESID 15 (D): HA 4.704 4.704 5.040 -0.336 RESID 15 (D): CA 51.697 51.697 52.511 -0.814 RESID 15 (D): CB 42.344 42.344 42.980 -0.636 RESID 16 (P): HA 3.556 3.556 3.715 -0.159 RESID 16 (P): C 178.801 178.801 177.522 1.279 RESID 16 (P): CA 64.377 64.377 64.858 -0.481 RESID 16 (P): CB 31.568 31.568 31.500 0.068 RESID 17 (T): N 117.621 117.621 112.896 4.725 RESID 17 (T): HA 3.759 3.759 4.095 -0.336 RESID 17 (T): C 176.424 176.424 176.153 0.271 RESID 17 (T): CA 66.554 66.554 65.983 0.571 RESID 17 (T): CB 67.664 67.664 68.473 -0.809 RESID 18 (S): N 119.883 119.883 117.099 2.784 RESID 18 (S): HA 3.871 3.871 4.324 -0.453 RESID 18 (S): C 177.038 177.038 175.535 1.503 RESID 18 (S): CA 61.906 61.906 61.492 0.414 RESID 18 (S): CB 61.877 61.877 62.891 -1.014 RESID 19 (K): N 121.563 121.563 122.094 -0.531 RESID 19 (K): HA 2.613 2.613 3.260 -0.647 RESID 19 (K): C 176.639 176.639 177.650 -1.011 RESID 19 (K): CA 59.487 59.487 58.935 0.551 RESID 19 (K): CB 31.586 31.586 32.061 -0.475 RESID 20 (M): N 118.908 118.908 119.453 -0.545 RESID 20 (M): HA 3.927 3.927 4.224 -0.297 RESID 20 (M): C 178.910 178.910 177.717 1.193 RESID 20 (M): CA 58.719 58.719 57.022 1.697 RESID 20 (M): CB 31.756 31.756 32.129 -0.373 RESID 21 (R): N 118.164 118.164 117.960 0.204 RESID 21 (R): HA 3.905 3.905 4.107 -0.202 RESID 21 (R): C 179.107 179.107 178.065 1.042 RESID 21 (R): CA 58.807 58.807 59.521 -0.714 RESID 21 (R): CB 30.101 30.101 29.245 0.856 RESID 22 (H): N 117.794 117.794 120.187 -2.393 RESID 22 (H): HA 4.167 4.167 4.311 -0.144 RESID 22 (H): C 178.014 178.014 177.315 0.699 RESID 22 (H): CA 58.912 58.912 59.725 -0.813 RESID 22 (H): CB 27.921 27.921 29.839 -1.918 RESID 23 (L): N 122.319 122.319 120.197 2.122 RESID 23 (L): HA 3.784 3.784 4.387 -0.603 RESID 23 (L): C 179.021 179.021 178.171 0.850 RESID 23 (L): CA 58.592 58.592 57.886 0.706 RESID 23 (L): CB 41.658 41.658 42.584 -0.926 RESID 24 (E): N 116.297 116.297 114.637 1.660 RESID 24 (E): HA 3.992 3.992 4.381 -0.389 RESID 24 (E): C 178.251 178.251 177.569 0.682 RESID 24 (E): CA 58.329 58.329 57.749 0.580 RESID 24 (E): CB 29.417 29.417 29.107 0.310 RESID 25 (T): N 108.890 108.890 115.395 -6.505 RESID 25 (T): HA 4.010 4.010 4.310 -0.300 RESID 25 (T): C 175.170 175.170 175.413 -0.243 RESID 25 (T): CA 63.499 63.499 64.712 -1.213 RESID 25 (T): CB 69.177 69.177 69.866 -0.689 RESID 26 (H): N 118.044 118.044 117.699 0.345 RESID 26 (H): HA 4.467 4.467 4.772 -0.305 RESID 26 (H): CA 55.261 55.261 54.304 0.957 RESID 26 (H): CB 28.642 28.642 30.260 -1.618 N HA C CA CB H RESID 4 (Y): -2.853 -0.185 -0.907 -0.255 0.863 ----- RESID 5 (Q): -1.426 -0.025 0.121 -1.080 0.981 ----- RESID 6 (C): -0.128 -0.415 1.344 0.724 1.535 ----- RESID 7 (D): -0.024 -0.257 -0.368 -0.252 0.273 ----- RESID 8 (Y): 3.546 -0.576 0.418 2.001 -0.825 ----- RESID 9 (C): -0.603 0.221 -0.028 -1.328 1.105 ----- RESID 10 (G): 1.849 ----- 0.442 0.671 ----- ----- RESID 11 (R): 1.193 -0.396 -0.695 2.255 -0.182 ----- RESID 12 (S): -4.028 0.025 -1.159 0.028 2.087 ----- RESID 13 (F): -7.040 -0.126 -1.332 0.006 2.097 ----- RESID 14 (S): -2.206 -0.085 -0.396 0.521 0.217 ----- RESID 15 (D): -3.907 -0.336 ----- -0.814 -0.636 ----- RESID 16 (P): ----- -0.159 1.279 -0.481 0.068 ----- RESID 17 (T): 4.725 -0.336 0.271 0.571 -0.809 ----- RESID 18 (S): 2.784 -0.453 1.503 0.414 -1.014 ----- RESID 19 (K): -0.531 -0.647 -1.011 0.551 -0.475 ----- RESID 20 (M): -0.545 -0.297 1.193 1.697 -0.373 ----- RESID 21 (R): 0.204 -0.202 1.042 -0.714 0.856 ----- RESID 22 (H): -2.393 -0.144 0.699 -0.813 -1.918 ----- RESID 23 (L): 2.122 -0.603 0.850 0.706 -0.926 ----- RESID 24 (E): 1.660 -0.389 0.682 0.580 0.310 ----- RESID 25 (T): -6.505 -0.300 -0.243 -1.213 -0.689 ----- RESID 26 (H): 0.345 -0.305 ----- 0.957 -1.618 ----- DATA CS_STAT_INFO N RMS: 3.015 ppm Count: 22 Average Difference: 0.625 +/- 3.019 ppm DATA CS_STAT_INFO HA RMS: 0.347 ppm Count: 24 Average Difference: 0.244 +/- 0.252 ppm DATA CS_STAT_INFO C RMS: 0.864 ppm Count: 22 Average Difference: -0.193 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 0.990 ppm Count: 24 Average Difference: -0.242 +/- 0.981 ppm DATA CS_STAT_INFO CB RMS: 1.070 ppm Count: 23 Average Difference: -0.008 +/- 1.094 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.426 -0.279 RESID 3 (P): C 176.083 176.083 175.573 0.510 RESID 3 (P): CA 63.415 63.415 61.988 1.427 RESID 3 (P): CB 31.877 31.877 32.037 -0.160 RESID 4 (Y): N 117.838 117.838 121.385 -3.547 RESID 4 (Y): HA 4.460 4.460 4.752 -0.292 RESID 4 (Y): C 174.569 174.569 175.740 -1.171 RESID 4 (Y): CA 56.770 56.770 57.148 -0.378 RESID 4 (Y): CB 38.430 38.430 39.889 -1.459 RESID 5 (Q): N 123.036 123.036 122.987 0.049 RESID 5 (Q): HA 4.877 4.877 4.611 0.266 RESID 5 (Q): C 175.122 175.122 174.837 0.285 RESID 5 (Q): CA 54.558 54.558 55.224 -0.666 RESID 5 (Q): CB 31.592 31.592 29.910 1.681 RESID 6 (C): N 125.821 125.821 121.855 3.966 RESID 6 (C): HA 4.277 4.277 4.921 -0.644 RESID 6 (C): C 176.578 176.578 175.001 1.577 RESID 6 (C): CA 60.245 60.245 58.503 1.742 RESID 6 (C): CB 30.278 30.278 29.368 0.910 RESID 7 (D): N 129.841 129.841 129.111 0.730 RESID 7 (D): HA 4.216 4.216 4.426 -0.210 RESID 7 (D): C 175.676 175.676 175.841 -0.165 RESID 7 (D): CA 56.350 56.350 56.253 0.097 RESID 7 (D): CB 40.743 40.743 40.478 0.265 RESID 8 (Y): N 119.023 119.023 116.007 3.016 RESID 8 (Y): HA 4.240 4.240 4.601 -0.361 RESID 8 (Y): C 176.440 176.440 176.653 -0.213 RESID 8 (Y): CA 59.546 59.546 58.852 0.694 RESID 8 (Y): CB 38.060 38.060 38.855 -0.795 RESID 9 (C): N 115.815 115.815 118.108 -2.293 RESID 9 (C): HA 5.038 5.038 4.790 0.248 RESID 9 (C): C 175.815 175.815 176.213 -0.398 RESID 9 (C): CA 58.310 58.310 60.623 -2.313 RESID 9 (C): CB 32.273 32.273 29.666 2.607 RESID 10 (G): N 111.402 111.402 109.268 2.134 RESID 10 (G): C 173.932 173.932 173.242 0.690 RESID 10 (G): CA 46.039 46.039 45.314 0.725 RESID 11 (R): N 122.427 122.427 120.754 1.673 RESID 11 (R): HA 3.928 3.928 4.430 -0.502 RESID 11 (R): C 174.220 174.220 174.394 -0.174 RESID 11 (R): CA 57.602 57.602 54.530 3.072 RESID 11 (R): CB 31.248 31.248 32.046 -0.798 RESID 12 (S): N 115.605 115.605 122.086 -6.481 RESID 12 (S): HA 4.896 4.896 4.555 0.341 RESID 12 (S): C 172.775 172.775 173.589 -0.814 RESID 12 (S): CA 57.311 57.311 58.436 -1.125 RESID 12 (S): CB 65.516 65.516 63.428 2.088 RESID 13 (F): N 118.534 118.534 126.326 -7.792 RESID 13 (F): HA 4.591 4.591 4.648 -0.057 RESID 13 (F): C 175.330 175.330 176.316 -0.986 RESID 13 (F): CA 57.369 57.369 57.408 -0.039 RESID 13 (F): CB 43.443 43.443 40.081 3.362 RESID 14 (S): N 114.545 114.545 118.242 -3.697 RESID 14 (S): HA 4.491 4.491 4.435 0.056 RESID 14 (S): C 173.113 173.113 173.446 -0.333 RESID 14 (S): CA 59.545 59.545 58.326 1.219 RESID 14 (S): CB 64.037 64.037 63.077 0.960 RESID 15 (D): N 117.860 117.860 121.935 -4.075 RESID 15 (D): HA 4.704 4.704 5.141 -0.437 RESID 15 (D): CA 51.697 51.697 52.175 -0.478 RESID 15 (D): CB 42.344 42.344 42.402 -0.058 RESID 16 (P): HA 3.556 3.556 4.242 -0.686 RESID 16 (P): C 178.801 178.801 178.253 0.548 RESID 16 (P): CA 64.377 64.377 65.499 -1.122 RESID 16 (P): CB 31.568 31.568 32.009 -0.441 RESID 17 (T): N 117.621 117.621 113.098 4.523 RESID 17 (T): HA 3.759 3.759 4.149 -0.390 RESID 17 (T): C 176.424 176.424 176.893 -0.469 RESID 17 (T): CA 66.554 66.554 66.552 0.002 RESID 17 (T): CB 67.664 67.664 68.168 -0.504 RESID 18 (S): N 119.883 119.883 117.686 2.197 RESID 18 (S): HA 3.871 3.871 4.304 -0.433 RESID 18 (S): C 177.038 177.038 175.788 1.250 RESID 18 (S): CA 61.906 61.906 62.058 -0.152 RESID 18 (S): CB 61.877 61.877 62.740 -0.863 RESID 19 (K): N 121.563 121.563 121.415 0.148 RESID 19 (K): HA 2.613 2.613 3.502 -0.889 RESID 19 (K): C 176.639 176.639 177.848 -1.209 RESID 19 (K): CA 59.487 59.487 59.225 0.262 RESID 19 (K): CB 31.586 31.586 32.560 -0.975 RESID 20 (M): N 118.908 118.908 119.298 -0.390 RESID 20 (M): HA 3.927 3.927 4.336 -0.409 RESID 20 (M): C 178.910 178.910 177.981 0.929 RESID 20 (M): CA 58.719 58.719 57.036 1.683 RESID 20 (M): CB 31.756 31.756 32.430 -0.674 RESID 21 (R): N 118.164 118.164 119.032 -0.868 RESID 21 (R): HA 3.905 3.905 3.931 -0.026 RESID 21 (R): C 179.107 179.107 178.635 0.472 RESID 21 (R): CA 58.807 58.807 59.881 -1.074 RESID 21 (R): CB 30.101 30.101 29.960 0.141 RESID 22 (H): N 117.794 117.794 118.972 -1.178 RESID 22 (H): HA 4.167 4.167 4.266 -0.099 RESID 22 (H): C 178.014 178.014 176.653 1.361 RESID 22 (H): CA 58.912 58.912 59.340 -0.428 RESID 22 (H): CB 27.921 27.921 29.650 -1.729 RESID 23 (L): N 122.319 122.319 119.446 2.873 RESID 23 (L): HA 3.784 3.784 4.190 -0.406 RESID 23 (L): C 179.021 179.021 179.063 -0.042 RESID 23 (L): CA 58.592 58.592 58.035 0.557 RESID 23 (L): CB 41.658 41.658 42.196 -0.538 RESID 24 (E): N 116.297 116.297 119.441 -3.144 RESID 24 (E): HA 3.992 3.992 3.988 0.004 RESID 24 (E): C 178.251 178.251 178.653 -0.402 RESID 24 (E): CA 58.329 58.329 59.580 -1.251 RESID 24 (E): CB 29.417 29.417 29.551 -0.134 RESID 25 (T): N 108.890 108.890 114.550 -5.660 RESID 25 (T): HA 4.010 4.010 4.138 -0.129 RESID 25 (T): C 175.170 175.170 174.800 0.370 RESID 25 (T): CA 63.499 63.499 64.244 -0.745 RESID 25 (T): CB 69.177 69.177 68.069 1.108 RESID 26 (H): N 118.044 118.044 119.605 -1.561 RESID 26 (H): HA 4.467 4.467 4.410 0.057 RESID 26 (H): CA 55.261 55.261 57.569 -2.308 RESID 26 (H): CB 28.642 28.642 29.125 -0.483 N HA C CA CB H RESID 4 (Y): -3.547 -0.292 -1.171 -0.378 -1.459 ----- RESID 5 (Q): 0.049 0.266 0.285 -0.666 1.681 ----- RESID 6 (C): 3.966 -0.644 1.577 1.742 0.910 ----- RESID 7 (D): 0.730 -0.210 -0.165 0.097 0.265 ----- RESID 8 (Y): 3.016 -0.361 -0.213 0.694 -0.795 ----- RESID 9 (C): -2.293 0.248 -0.398 -2.313 2.607 ----- RESID 10 (G): 2.134 ----- 0.690 0.725 ----- ----- RESID 11 (R): 1.673 -0.502 -0.174 3.072 -0.798 ----- RESID 12 (S): -6.481 0.341 -0.814 -1.125 2.088 ----- RESID 13 (F): -7.792 -0.057 -0.986 -0.039 3.362 ----- RESID 14 (S): -3.697 0.056 -0.333 1.219 0.960 ----- RESID 15 (D): -4.075 -0.437 ----- -0.478 -0.058 ----- RESID 16 (P): ----- -0.686 0.548 -1.122 -0.441 ----- RESID 17 (T): 4.523 -0.390 -0.469 0.002 -0.504 ----- RESID 18 (S): 2.197 -0.433 1.250 -0.152 -0.863 ----- RESID 19 (K): 0.148 -0.889 -1.209 0.262 -0.975 ----- RESID 20 (M): -0.390 -0.409 0.929 1.683 -0.674 ----- RESID 21 (R): -0.868 -0.026 0.472 -1.074 0.141 ----- RESID 22 (H): -1.178 -0.099 1.361 -0.428 -1.729 ----- RESID 23 (L): 2.873 -0.406 -0.042 0.557 -0.538 ----- RESID 24 (E): -3.144 0.004 -0.402 -1.251 -0.134 ----- RESID 25 (T): -5.660 -0.129 0.370 -0.745 1.108 ----- RESID 26 (H): -1.561 0.057 ----- -2.308 -0.483 ----- DATA CS_STAT_INFO N RMS: 3.462 ppm Count: 22 Average Difference: 0.881 +/- 3.427 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 24 Average Difference: 0.198 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.782 ppm Count: 22 Average Difference: -0.073 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 1.254 ppm Count: 24 Average Difference: 0.025 +/- 1.280 ppm DATA CS_STAT_INFO CB RMS: 1.284 ppm Count: 23 Average Difference: -0.153 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.646 -0.499 RESID 3 (P): C 176.083 176.083 175.618 0.465 RESID 3 (P): CA 63.415 63.415 62.478 0.937 RESID 3 (P): CB 31.877 31.877 32.364 -0.487 RESID 4 (Y): N 117.838 117.838 122.920 -5.082 RESID 4 (Y): HA 4.460 4.460 4.721 -0.261 RESID 4 (Y): C 174.569 174.569 175.618 -1.049 RESID 4 (Y): CA 56.770 56.770 56.780 -0.010 RESID 4 (Y): CB 38.430 38.430 38.184 0.246 RESID 5 (Q): N 123.036 123.036 122.353 0.683 RESID 5 (Q): HA 4.877 4.877 4.743 0.134 RESID 5 (Q): C 175.122 175.122 175.604 -0.482 RESID 5 (Q): CA 54.558 54.558 55.224 -0.666 RESID 5 (Q): CB 31.592 31.592 29.253 2.338 RESID 6 (C): N 125.821 125.821 124.461 1.360 RESID 6 (C): HA 4.277 4.277 4.865 -0.588 RESID 6 (C): C 176.578 176.578 175.427 1.151 RESID 6 (C): CA 60.245 60.245 59.160 1.085 RESID 6 (C): CB 30.278 30.278 29.694 0.584 RESID 7 (D): N 129.841 129.841 129.450 0.391 RESID 7 (D): HA 4.216 4.216 4.626 -0.410 RESID 7 (D): C 175.676 175.676 176.283 -0.607 RESID 7 (D): CA 56.350 56.350 56.550 -0.201 RESID 7 (D): CB 40.743 40.743 40.605 0.138 RESID 8 (Y): N 119.023 119.023 117.906 1.117 RESID 8 (Y): HA 4.240 4.240 4.535 -0.295 RESID 8 (Y): C 176.440 176.440 177.000 -0.560 RESID 8 (Y): CA 59.546 59.546 59.717 -0.171 RESID 8 (Y): CB 38.060 38.060 38.740 -0.680 RESID 9 (C): N 115.815 115.815 117.445 -1.630 RESID 9 (C): HA 5.038 5.038 4.871 0.167 RESID 9 (C): C 175.815 175.815 176.102 -0.287 RESID 9 (C): CA 58.310 58.310 60.251 -1.941 RESID 9 (C): CB 32.273 32.273 30.108 2.165 RESID 10 (G): N 111.402 111.402 109.271 2.131 RESID 10 (G): C 173.932 173.932 173.288 0.644 RESID 10 (G): CA 46.039 46.039 45.405 0.634 RESID 11 (R): N 122.427 122.427 120.482 1.945 RESID 11 (R): HA 3.928 3.928 4.463 -0.535 RESID 11 (R): C 174.220 174.220 174.512 -0.292 RESID 11 (R): CA 57.602 57.602 54.432 3.170 RESID 11 (R): CB 31.248 31.248 31.807 -0.559 RESID 12 (S): N 115.605 115.605 121.584 -5.979 RESID 12 (S): HA 4.896 4.896 4.709 0.187 RESID 12 (S): C 172.775 172.775 173.665 -0.890 RESID 12 (S): CA 57.311 57.311 57.973 -0.662 RESID 12 (S): CB 65.516 65.516 63.000 2.516 RESID 13 (F): N 118.534 118.534 126.206 -7.672 RESID 13 (F): HA 4.591 4.591 4.592 -0.001 RESID 13 (F): C 175.330 175.330 176.435 -1.105 RESID 13 (F): CA 57.369 57.369 57.547 -0.178 RESID 13 (F): CB 43.443 43.443 39.562 3.881 RESID 14 (S): N 114.545 114.545 116.772 -2.227 RESID 14 (S): HA 4.491 4.491 4.487 0.004 RESID 14 (S): C 173.113 173.113 173.768 -0.655 RESID 14 (S): CA 59.545 59.545 58.700 0.845 RESID 14 (S): CB 64.037 64.037 63.422 0.615 RESID 15 (D): N 117.860 117.860 120.883 -3.023 RESID 15 (D): HA 4.704 4.704 5.182 -0.478 RESID 15 (D): CA 51.697 51.697 51.390 0.307 RESID 15 (D): CB 42.344 42.344 43.128 -0.784 RESID 16 (P): HA 3.556 3.556 3.809 -0.253 RESID 16 (P): C 178.801 178.801 177.249 1.552 RESID 16 (P): CA 64.377 64.377 64.978 -0.601 RESID 16 (P): CB 31.568 31.568 31.743 -0.175 RESID 17 (T): N 117.621 117.621 111.435 6.186 RESID 17 (T): HA 3.759 3.759 4.218 -0.459 RESID 17 (T): C 176.424 176.424 176.470 -0.046 RESID 17 (T): CA 66.554 66.554 66.144 0.410 RESID 17 (T): CB 67.664 67.664 68.344 -0.680 RESID 18 (S): N 119.883 119.883 117.521 2.362 RESID 18 (S): HA 3.871 3.871 4.282 -0.411 RESID 18 (S): C 177.038 177.038 175.740 1.298 RESID 18 (S): CA 61.906 61.906 61.406 0.500 RESID 18 (S): CB 61.877 61.877 62.440 -0.562 RESID 19 (K): N 121.563 121.563 121.914 -0.351 RESID 19 (K): HA 2.613 2.613 3.469 -0.856 RESID 19 (K): C 176.639 176.639 177.839 -1.200 RESID 19 (K): CA 59.487 59.487 58.562 0.925 RESID 19 (K): CB 31.586 31.586 31.915 -0.329 RESID 20 (M): N 118.908 118.908 119.180 -0.272 RESID 20 (M): HA 3.927 3.927 4.306 -0.379 RESID 20 (M): C 178.910 178.910 177.884 1.026 RESID 20 (M): CA 58.719 58.719 56.829 1.890 RESID 20 (M): CB 31.756 31.756 32.017 -0.261 RESID 21 (R): N 118.164 118.164 120.487 -2.323 RESID 21 (R): HA 3.905 3.905 4.235 -0.330 RESID 21 (R): C 179.107 179.107 178.536 0.571 RESID 21 (R): CA 58.807 58.807 59.630 -0.824 RESID 21 (R): CB 30.101 30.101 29.892 0.209 RESID 22 (H): N 117.794 117.794 119.078 -1.284 RESID 22 (H): HA 4.167 4.167 4.200 -0.033 RESID 22 (H): C 178.014 178.014 177.348 0.666 RESID 22 (H): CA 58.912 58.912 59.146 -0.234 RESID 22 (H): CB 27.921 27.921 29.487 -1.566 RESID 23 (L): N 122.319 122.319 119.156 3.163 RESID 23 (L): HA 3.784 3.784 4.091 -0.307 RESID 23 (L): C 179.021 179.021 178.551 0.470 RESID 23 (L): CA 58.592 58.592 57.349 1.243 RESID 23 (L): CB 41.658 41.658 41.268 0.390 RESID 24 (E): N 116.297 116.297 118.410 -2.113 RESID 24 (E): HA 3.992 3.992 3.991 0.001 RESID 24 (E): C 178.251 178.251 179.154 -0.903 RESID 24 (E): CA 58.329 58.329 59.151 -0.823 RESID 24 (E): CB 29.417 29.417 29.514 -0.097 RESID 25 (T): N 108.890 108.890 113.323 -4.433 RESID 25 (T): HA 4.010 4.010 4.026 -0.016 RESID 25 (T): C 175.170 175.170 175.485 -0.315 RESID 25 (T): CA 63.499 63.499 63.427 0.072 RESID 25 (T): CB 69.177 69.177 68.203 0.974 RESID 26 (H): N 118.044 118.044 119.128 -1.084 RESID 26 (H): HA 4.467 4.467 4.175 0.292 RESID 26 (H): CA 55.261 55.261 59.267 -4.006 RESID 26 (H): CB 28.642 28.642 29.424 -0.782 N HA C CA CB H RESID 4 (Y): -5.082 -0.261 -1.049 -0.010 0.246 ----- RESID 5 (Q): 0.683 0.134 -0.482 -0.666 2.338 ----- RESID 6 (C): 1.360 -0.588 1.151 1.085 0.584 ----- RESID 7 (D): 0.391 -0.410 -0.607 -0.201 0.138 ----- RESID 8 (Y): 1.117 -0.295 -0.560 -0.171 -0.680 ----- RESID 9 (C): -1.630 0.167 -0.287 -1.941 2.165 ----- RESID 10 (G): 2.131 ----- 0.644 0.634 ----- ----- RESID 11 (R): 1.945 -0.535 -0.292 3.170 -0.559 ----- RESID 12 (S): -5.979 0.187 -0.890 -0.662 2.516 ----- RESID 13 (F): -7.672 -0.001 -1.105 -0.178 3.881 ----- RESID 14 (S): -2.227 0.004 -0.655 0.845 0.615 ----- RESID 15 (D): -3.023 -0.478 ----- 0.307 -0.784 ----- RESID 16 (P): ----- -0.253 1.552 -0.601 -0.175 ----- RESID 17 (T): 6.186 -0.459 -0.046 0.410 -0.680 ----- RESID 18 (S): 2.362 -0.411 1.298 0.500 -0.562 ----- RESID 19 (K): -0.351 -0.856 -1.200 0.925 -0.329 ----- RESID 20 (M): -0.272 -0.379 1.026 1.890 -0.261 ----- RESID 21 (R): -2.323 -0.330 0.571 -0.824 0.209 ----- RESID 22 (H): -1.284 -0.033 0.666 -0.234 -1.566 ----- RESID 23 (L): 3.163 -0.307 0.470 1.243 0.390 ----- RESID 24 (E): -2.113 0.001 -0.903 -0.823 -0.097 ----- RESID 25 (T): -4.433 -0.016 -0.315 0.072 0.974 ----- RESID 26 (H): -1.084 0.292 ----- -4.006 -0.782 ----- DATA CS_STAT_INFO N RMS: 3.273 ppm Count: 22 Average Difference: 0.824 +/- 3.242 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 24 Average Difference: 0.202 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 0.828 ppm Count: 22 Average Difference: 0.025 +/- 0.847 ppm DATA CS_STAT_INFO CA RMS: 1.327 ppm Count: 24 Average Difference: -0.071 +/- 1.354 ppm DATA CS_STAT_INFO CB RMS: 1.305 ppm Count: 23 Average Difference: -0.308 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.651 -0.504 RESID 3 (P): C 176.083 176.083 175.470 0.613 RESID 3 (P): CA 63.415 63.415 61.874 1.541 RESID 3 (P): CB 31.877 31.877 32.304 -0.427 RESID 4 (Y): N 117.838 117.838 123.156 -5.318 RESID 4 (Y): HA 4.460 4.460 4.736 -0.276 RESID 4 (Y): C 174.569 174.569 175.151 -0.582 RESID 4 (Y): CA 56.770 56.770 56.926 -0.156 RESID 4 (Y): CB 38.430 38.430 40.372 -1.942 RESID 5 (Q): N 123.036 123.036 122.505 0.531 RESID 5 (Q): HA 4.877 4.877 4.771 0.106 RESID 5 (Q): C 175.122 175.122 175.205 -0.083 RESID 5 (Q): CA 54.558 54.558 54.701 -0.143 RESID 5 (Q): CB 31.592 31.592 29.517 2.075 RESID 6 (C): N 125.821 125.821 123.150 2.671 RESID 6 (C): HA 4.277 4.277 4.820 -0.543 RESID 6 (C): C 176.578 176.578 175.290 1.288 RESID 6 (C): CA 60.245 60.245 59.176 1.069 RESID 6 (C): CB 30.278 30.278 28.882 1.396 RESID 7 (D): N 129.841 129.841 128.450 1.391 RESID 7 (D): HA 4.216 4.216 4.395 -0.179 RESID 7 (D): C 175.676 175.676 176.144 -0.468 RESID 7 (D): CA 56.350 56.350 56.740 -0.390 RESID 7 (D): CB 40.743 40.743 40.804 -0.061 RESID 8 (Y): N 119.023 119.023 116.740 2.283 RESID 8 (Y): HA 4.240 4.240 4.535 -0.295 RESID 8 (Y): C 176.440 176.440 176.852 -0.412 RESID 8 (Y): CA 59.546 59.546 59.223 0.323 RESID 8 (Y): CB 38.060 38.060 38.909 -0.849 RESID 9 (C): N 115.815 115.815 117.236 -1.421 RESID 9 (C): HA 5.038 5.038 4.840 0.198 RESID 9 (C): C 175.815 175.815 176.150 -0.335 RESID 9 (C): CA 58.310 58.310 59.583 -1.273 RESID 9 (C): CB 32.273 32.273 29.094 3.179 RESID 10 (G): N 111.402 111.402 108.973 2.429 RESID 10 (G): C 173.932 173.932 173.649 0.283 RESID 10 (G): CA 46.039 46.039 45.336 0.703 RESID 11 (R): N 122.427 122.427 120.854 1.573 RESID 11 (R): HA 3.928 3.928 4.406 -0.478 RESID 11 (R): C 174.220 174.220 174.531 -0.311 RESID 11 (R): CA 57.602 57.602 53.438 4.164 RESID 11 (R): CB 31.248 31.248 31.646 -0.398 RESID 12 (S): N 115.605 115.605 121.958 -6.353 RESID 12 (S): HA 4.896 4.896 4.439 0.457 RESID 12 (S): C 172.775 172.775 173.244 -0.469 RESID 12 (S): CA 57.311 57.311 58.139 -0.828 RESID 12 (S): CB 65.516 65.516 63.602 1.915 RESID 13 (F): N 118.534 118.534 125.015 -6.481 RESID 13 (F): HA 4.591 4.591 4.659 -0.068 RESID 13 (F): C 175.330 175.330 176.473 -1.143 RESID 13 (F): CA 57.369 57.369 56.700 0.669 RESID 13 (F): CB 43.443 43.443 39.705 3.738 RESID 14 (S): N 114.545 114.545 116.616 -2.071 RESID 14 (S): HA 4.491 4.491 4.449 0.042 RESID 14 (S): C 173.113 173.113 173.147 -0.034 RESID 14 (S): CA 59.545 59.545 58.984 0.561 RESID 14 (S): CB 64.037 64.037 63.424 0.613 RESID 15 (D): N 117.860 117.860 120.452 -2.592 RESID 15 (D): HA 4.704 4.704 5.238 -0.534 RESID 15 (D): CA 51.697 51.697 52.195 -0.498 RESID 15 (D): CB 42.344 42.344 43.766 -1.422 RESID 16 (P): HA 3.556 3.556 4.165 -0.609 RESID 16 (P): C 178.801 178.801 178.231 0.570 RESID 16 (P): CA 64.377 64.377 65.674 -1.297 RESID 16 (P): CB 31.568 31.568 32.190 -0.622 RESID 17 (T): N 117.621 117.621 112.648 4.973 RESID 17 (T): HA 3.759 3.759 3.966 -0.207 RESID 17 (T): C 176.424 176.424 176.183 0.241 RESID 17 (T): CA 66.554 66.554 67.725 -1.171 RESID 17 (T): CB 67.664 67.664 67.912 -0.248 RESID 18 (S): N 119.883 119.883 115.151 4.732 RESID 18 (S): HA 3.871 3.871 4.439 -0.568 RESID 18 (S): C 177.038 177.038 175.824 1.214 RESID 18 (S): CA 61.906 61.906 60.885 1.021 RESID 18 (S): CB 61.877 61.877 62.701 -0.824 RESID 19 (K): N 121.563 121.563 122.766 -1.203 RESID 19 (K): HA 2.613 2.613 3.853 -1.240 RESID 19 (K): C 176.639 176.639 177.567 -0.928 RESID 19 (K): CA 59.487 59.487 58.353 1.134 RESID 19 (K): CB 31.586 31.586 32.281 -0.695 RESID 20 (M): N 118.908 118.908 119.532 -0.624 RESID 20 (M): HA 3.927 3.927 4.381 -0.454 RESID 20 (M): C 178.910 178.910 178.522 0.388 RESID 20 (M): CA 58.719 58.719 57.143 1.576 RESID 20 (M): CB 31.756 31.756 31.865 -0.109 RESID 21 (R): N 118.164 118.164 118.170 -0.006 RESID 21 (R): HA 3.905 3.905 3.985 -0.080 RESID 21 (R): C 179.107 179.107 178.794 0.313 RESID 21 (R): CA 58.807 58.807 59.583 -0.776 RESID 21 (R): CB 30.101 30.101 29.777 0.324 RESID 22 (H): N 117.794 117.794 119.999 -2.205 RESID 22 (H): HA 4.167 4.167 4.360 -0.193 RESID 22 (H): C 178.014 178.014 177.373 0.641 RESID 22 (H): CA 58.912 58.912 59.175 -0.263 RESID 22 (H): CB 27.921 27.921 29.723 -1.802 RESID 23 (L): N 122.319 122.319 119.288 3.031 RESID 23 (L): HA 3.784 3.784 4.230 -0.446 RESID 23 (L): C 179.021 179.021 179.584 -0.563 RESID 23 (L): CA 58.592 58.592 57.749 0.843 RESID 23 (L): CB 41.658 41.658 41.051 0.607 RESID 24 (E): N 116.297 116.297 118.724 -2.427 RESID 24 (E): HA 3.992 3.992 4.131 -0.139 RESID 24 (E): C 178.251 178.251 179.097 -0.846 RESID 24 (E): CA 58.329 58.329 59.138 -0.809 RESID 24 (E): CB 29.417 29.417 29.338 0.079 RESID 25 (T): N 108.890 108.890 109.489 -0.599 RESID 25 (T): HA 4.010 4.010 4.233 -0.223 RESID 25 (T): C 175.170 175.170 174.933 0.237 RESID 25 (T): CA 63.499 63.499 63.662 -0.163 RESID 25 (T): CB 69.177 69.177 68.028 1.149 RESID 26 (H): N 118.044 118.044 120.247 -2.203 RESID 26 (H): HA 4.467 4.467 4.264 0.203 RESID 26 (H): CA 55.261 55.261 58.877 -3.616 RESID 26 (H): CB 28.642 28.642 29.801 -1.159 N HA C CA CB H RESID 4 (Y): -5.318 -0.276 -0.582 -0.156 -1.942 ----- RESID 5 (Q): 0.531 0.106 -0.083 -0.143 2.075 ----- RESID 6 (C): 2.671 -0.543 1.288 1.069 1.396 ----- RESID 7 (D): 1.391 -0.179 -0.468 -0.390 -0.061 ----- RESID 8 (Y): 2.283 -0.295 -0.412 0.323 -0.849 ----- RESID 9 (C): -1.421 0.198 -0.335 -1.273 3.179 ----- RESID 10 (G): 2.429 ----- 0.283 0.703 ----- ----- RESID 11 (R): 1.573 -0.478 -0.311 4.164 -0.398 ----- RESID 12 (S): -6.353 0.457 -0.469 -0.828 1.915 ----- RESID 13 (F): -6.481 -0.068 -1.143 0.669 3.738 ----- RESID 14 (S): -2.071 0.042 -0.034 0.561 0.613 ----- RESID 15 (D): -2.592 -0.534 ----- -0.498 -1.422 ----- RESID 16 (P): ----- -0.609 0.570 -1.297 -0.622 ----- RESID 17 (T): 4.973 -0.207 0.241 -1.171 -0.248 ----- RESID 18 (S): 4.732 -0.568 1.214 1.021 -0.824 ----- RESID 19 (K): -1.203 -1.240 -0.928 1.134 -0.695 ----- RESID 20 (M): -0.624 -0.454 0.388 1.576 -0.109 ----- RESID 21 (R): -0.006 -0.080 0.313 -0.776 0.324 ----- RESID 22 (H): -2.205 -0.193 0.641 -0.263 -1.802 ----- RESID 23 (L): 3.031 -0.446 -0.563 0.843 0.607 ----- RESID 24 (E): -2.427 -0.139 -0.846 -0.809 0.079 ----- RESID 25 (T): -0.599 -0.223 0.237 -0.163 1.149 ----- RESID 26 (H): -2.203 0.203 ----- -3.616 -1.159 ----- DATA CS_STAT_INFO N RMS: 3.167 ppm Count: 22 Average Difference: 0.449 +/- 3.209 ppm DATA CS_STAT_INFO HA RMS: 0.437 ppm Count: 24 Average Difference: 0.231 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.641 ppm Count: 22 Average Difference: 0.018 +/- 0.656 ppm DATA CS_STAT_INFO CA RMS: 1.414 ppm Count: 24 Average Difference: -0.092 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 1.463 ppm Count: 23 Average Difference: -0.196 +/- 1.483 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (P): HA 4.147 4.147 4.536 -0.389 RESID 3 (P): C 176.083 176.083 175.821 0.262 RESID 3 (P): CA 63.415 63.415 62.211 1.204 RESID 3 (P): CB 31.877 31.877 32.345 -0.468 RESID 4 (Y): N 117.838 117.838 119.437 -1.599 RESID 4 (Y): HA 4.460 4.460 4.773 -0.313 RESID 4 (Y): C 174.569 174.569 175.534 -0.965 RESID 4 (Y): CA 56.770 56.770 57.077 -0.307 RESID 4 (Y): CB 38.430 38.430 39.028 -0.598 RESID 5 (Q): N 123.036 123.036 122.587 0.449 RESID 5 (Q): HA 4.877 4.877 4.914 -0.037 RESID 5 (Q): C 175.122 175.122 175.503 -0.381 RESID 5 (Q): CA 54.558 54.558 55.511 -0.953 RESID 5 (Q): CB 31.592 31.592 30.438 1.154 RESID 6 (C): N 125.821 125.821 122.130 3.691 RESID 6 (C): HA 4.277 4.277 4.673 -0.396 RESID 6 (C): C 176.578 176.578 175.727 0.851 RESID 6 (C): CA 60.245 60.245 58.853 1.392 RESID 6 (C): CB 30.278 30.278 29.033 1.245 RESID 7 (D): N 129.841 129.841 129.600 0.241 RESID 7 (D): HA 4.216 4.216 4.390 -0.174 RESID 7 (D): C 175.676 175.676 176.001 -0.325 RESID 7 (D): CA 56.350 56.350 56.538 -0.188 RESID 7 (D): CB 40.743 40.743 40.012 0.731 RESID 8 (Y): N 119.023 119.023 117.546 1.477 RESID 8 (Y): HA 4.240 4.240 4.684 -0.444 RESID 8 (Y): C 176.440 176.440 176.993 -0.553 RESID 8 (Y): CA 59.546 59.546 58.737 0.809 RESID 8 (Y): CB 38.060 38.060 38.520 -0.460 RESID 9 (C): N 115.815 115.815 117.767 -1.952 RESID 9 (C): HA 5.038 5.038 4.783 0.255 RESID 9 (C): C 175.815 175.815 176.305 -0.490 RESID 9 (C): CA 58.310 58.310 60.303 -1.993 RESID 9 (C): CB 32.273 32.273 29.876 2.397 RESID 10 (G): N 111.402 111.402 108.753 2.649 RESID 10 (G): C 173.932 173.932 173.476 0.456 RESID 10 (G): CA 46.039 46.039 45.206 0.833 RESID 11 (R): N 122.427 122.427 121.196 1.231 RESID 11 (R): HA 3.928 3.928 4.206 -0.278 RESID 11 (R): C 174.220 174.220 175.140 -0.920 RESID 11 (R): CA 57.602 57.602 55.696 1.907 RESID 11 (R): CB 31.248 31.248 30.889 0.359 RESID 12 (S): N 115.605 115.605 120.386 -4.781 RESID 12 (S): HA 4.896 4.896 4.580 0.316 RESID 12 (S): C 172.775 172.775 173.827 -1.052 RESID 12 (S): CA 57.311 57.311 56.969 0.342 RESID 12 (S): CB 65.516 65.516 62.833 2.683 RESID 13 (F): N 118.534 118.534 125.854 -7.320 RESID 13 (F): HA 4.591 4.591 4.620 -0.029 RESID 13 (F): C 175.330 175.330 176.618 -1.288 RESID 13 (F): CA 57.369 57.369 57.647 -0.278 RESID 13 (F): CB 43.443 43.443 39.639 3.804 RESID 14 (S): N 114.545 114.545 118.686 -4.141 RESID 14 (S): HA 4.491 4.491 4.383 0.108 RESID 14 (S): C 173.113 173.113 174.106 -0.993 RESID 14 (S): CA 59.545 59.545 60.685 -1.140 RESID 14 (S): CB 64.037 64.037 63.604 0.433 RESID 15 (D): N 117.860 117.860 118.972 -1.112 RESID 15 (D): HA 4.704 4.704 5.029 -0.325 RESID 15 (D): CA 51.697 51.697 52.478 -0.781 RESID 15 (D): CB 42.344 42.344 44.077 -1.732 RESID 16 (P): HA 3.556 3.556 4.039 -0.483 RESID 16 (P): C 178.801 178.801 177.417 1.384 RESID 16 (P): CA 64.377 64.377 64.314 0.063 RESID 16 (P): CB 31.568 31.568 31.489 0.079 RESID 17 (T): N 117.621 117.621 114.601 3.020 RESID 17 (T): HA 3.759 3.759 4.105 -0.346 RESID 17 (T): C 176.424 176.424 176.651 -0.227 RESID 17 (T): CA 66.554 66.554 65.576 0.978 RESID 17 (T): CB 67.664 67.664 68.366 -0.702 RESID 18 (S): N 119.883 119.883 117.019 2.864 RESID 18 (S): HA 3.871 3.871 4.212 -0.341 RESID 18 (S): C 177.038 177.038 176.136 0.902 RESID 18 (S): CA 61.906 61.906 61.065 0.841 RESID 18 (S): CB 61.877 61.877 62.523 -0.645 RESID 19 (K): N 121.563 121.563 122.026 -0.463 RESID 19 (K): HA 2.613 2.613 3.338 -0.725 RESID 19 (K): C 176.639 176.639 177.526 -0.887 RESID 19 (K): CA 59.487 59.487 58.456 1.031 RESID 19 (K): CB 31.586 31.586 31.988 -0.402 RESID 20 (M): N 118.908 118.908 119.334 -0.426 RESID 20 (M): HA 3.927 3.927 4.268 -0.341 RESID 20 (M): C 178.910 178.910 177.903 1.007 RESID 20 (M): CA 58.719 58.719 57.223 1.496 RESID 20 (M): CB 31.756 31.756 31.874 -0.118 RESID 21 (R): N 118.164 118.164 120.053 -1.889 RESID 21 (R): HA 3.905 3.905 4.243 -0.338 RESID 21 (R): C 179.107 179.107 178.303 0.804 RESID 21 (R): CA 58.807 58.807 59.475 -0.668 RESID 21 (R): CB 30.101 30.101 29.819 0.282 RESID 22 (H): N 117.794 117.794 120.067 -2.273 RESID 22 (H): HA 4.167 4.167 4.163 0.004 RESID 22 (H): C 178.014 178.014 176.687 1.327 RESID 22 (H): CA 58.912 58.912 59.570 -0.658 RESID 22 (H): CB 27.921 27.921 29.275 -1.354 RESID 23 (L): N 122.319 122.319 116.727 5.592 RESID 23 (L): HA 3.784 3.784 4.202 -0.418 RESID 23 (L): C 179.021 179.021 178.201 0.820 RESID 23 (L): CA 58.592 58.592 57.076 1.516 RESID 23 (L): CB 41.658 41.658 41.486 0.173 RESID 24 (E): N 116.297 116.297 117.466 -1.169 RESID 24 (E): HA 3.992 3.992 4.119 -0.127 RESID 24 (E): C 178.251 178.251 178.859 -0.608 RESID 24 (E): CA 58.329 58.329 59.028 -0.699 RESID 24 (E): CB 29.417 29.417 29.969 -0.552 RESID 25 (T): N 108.890 108.890 112.536 -3.646 RESID 25 (T): HA 4.010 4.010 4.162 -0.152 RESID 25 (T): C 175.170 175.170 175.558 -0.388 RESID 25 (T): CA 63.499 63.499 63.232 0.267 RESID 25 (T): CB 69.177 69.177 68.932 0.245 RESID 26 (H): N 118.044 118.044 119.514 -1.470 RESID 26 (H): HA 4.467 4.467 4.307 0.160 RESID 26 (H): CA 55.261 55.261 56.153 -0.892 RESID 26 (H): CB 28.642 28.642 29.326 -0.684 N HA C CA CB H RESID 4 (Y): -1.599 -0.313 -0.965 -0.307 -0.598 ----- RESID 5 (Q): 0.449 -0.037 -0.381 -0.953 1.154 ----- RESID 6 (C): 3.691 -0.396 0.851 1.392 1.245 ----- RESID 7 (D): 0.241 -0.174 -0.325 -0.188 0.731 ----- RESID 8 (Y): 1.477 -0.444 -0.553 0.809 -0.460 ----- RESID 9 (C): -1.952 0.255 -0.490 -1.993 2.397 ----- RESID 10 (G): 2.649 ----- 0.456 0.833 ----- ----- RESID 11 (R): 1.231 -0.278 -0.920 1.907 0.359 ----- RESID 12 (S): -4.781 0.316 -1.052 0.342 2.683 ----- RESID 13 (F): -7.320 -0.029 -1.288 -0.278 3.804 ----- RESID 14 (S): -4.141 0.108 -0.993 -1.140 0.433 ----- RESID 15 (D): -1.112 -0.325 ----- -0.781 -1.732 ----- RESID 16 (P): ----- -0.483 1.384 0.063 0.079 ----- RESID 17 (T): 3.020 -0.346 -0.227 0.978 -0.702 ----- RESID 18 (S): 2.864 -0.341 0.902 0.841 -0.645 ----- RESID 19 (K): -0.463 -0.725 -0.887 1.031 -0.402 ----- RESID 20 (M): -0.426 -0.341 1.007 1.496 -0.118 ----- RESID 21 (R): -1.889 -0.338 0.804 -0.668 0.282 ----- RESID 22 (H): -2.273 0.004 1.327 -0.658 -1.354 ----- RESID 23 (L): 5.592 -0.418 0.820 1.516 0.173 ----- RESID 24 (E): -1.169 -0.127 -0.608 -0.699 -0.552 ----- RESID 25 (T): -3.646 -0.152 -0.388 0.267 0.245 ----- RESID 26 (H): -1.470 0.160 ----- -0.892 -0.684 ----- DATA CS_STAT_INFO N RMS: 3.018 ppm Count: 22 Average Difference: 0.501 +/- 3.046 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 24 Average Difference: 0.181 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.840 ppm Count: 22 Average Difference: 0.057 +/- 0.857 ppm DATA CS_STAT_INFO CA RMS: 1.020 ppm Count: 24 Average Difference: -0.172 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.299 ppm Count: 23 Average Difference: -0.255 +/- 1.302 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm