For BMRB entry 25122: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.740 -0.243 RESID 2 (P): CA 63.150 63.150 62.663 0.486 RESID 2 (P): CB 32.484 32.484 32.666 -0.182 RESID 3 (K): HA 4.334 4.334 4.238 0.096 RESID 3 (K): CA 56.331 56.331 56.376 -0.045 RESID 3 (K): CB 33.376 33.376 33.057 0.319 RESID 3 (K): H 8.726 8.726 8.756 -0.030 RESID 4 (C): HA 5.230 5.230 4.077 1.153 RESID 4 (C): CA 53.995 53.995 58.551 -4.556 RESID 4 (C): CB 45.331 45.331 26.590 18.741 RESID 4 (C): H 8.164 8.164 7.838 0.326 RESID 5 (G): CA 48.681 48.681 46.160 2.521 RESID 5 (G): H 9.544 9.544 8.678 0.866 RESID 6 (L): HA 4.704 4.704 4.591 0.113 RESID 6 (L): CA 52.646 52.646 54.928 -2.282 RESID 6 (L): CB 42.987 42.987 43.522 -0.535 RESID 6 (L): H 6.355 6.355 7.695 -1.340 RESID 7 (C): HA 4.077 4.077 5.096 -1.019 RESID 7 (C): CA 57.158 57.158 58.121 -0.963 RESID 7 (C): CB 38.748 38.748 29.009 9.739 RESID 7 (C): H 8.277 8.277 8.048 0.229 RESID 8 (R): HA 3.844 3.844 3.845 -0.001 RESID 8 (R): CA 59.504 59.504 57.712 1.792 RESID 8 (R): CB 27.840 27.840 29.723 -1.883 RESID 8 (R): H 9.053 9.053 8.876 0.177 RESID 9 (Y): HA 4.762 4.762 4.361 0.401 RESID 9 (Y): CA 56.807 56.807 60.489 -3.682 RESID 9 (Y): CB 39.997 39.997 40.193 -0.196 RESID 9 (Y): H 8.548 8.548 8.264 0.284 RESID 10 (R): HA 4.819 4.819 4.577 0.242 RESID 10 (R): CB 30.284 30.284 32.129 -1.845 RESID 10 (R): H 8.678 8.678 7.729 0.949 RESID 11 (C): HA 4.384 4.384 4.755 -0.371 RESID 11 (C): CA 55.732 55.732 60.048 -4.316 RESID 11 (C): CB 40.017 40.017 26.639 13.378 RESID 11 (C): H 7.889 7.889 8.590 -0.701 RESID 12 (C): CB 39.225 39.225 27.271 11.954 RESID 12 (C): H 9.242 9.242 8.814 0.428 RESID 13 (S): HA 4.084 4.084 4.693 -0.609 RESID 13 (S): CA 59.982 59.982 58.681 1.301 RESID 13 (S): CB 61.752 61.752 63.879 -2.127 RESID 13 (S): H 9.390 9.390 8.310 1.080 RESID 14 (G): CA 44.893 44.893 44.792 0.101 RESID 14 (G): H 8.245 8.245 8.204 0.041 RESID 15 (G): CA 44.309 44.309 45.603 -1.294 RESID 15 (G): H 7.870 7.870 7.949 -0.079 RESID 16 (C): HA 4.865 4.865 4.350 0.515 RESID 16 (C): CB 46.306 46.306 27.506 18.800 RESID 16 (C): H 8.751 8.751 8.502 0.249 RESID 17 (S): HA 4.370 4.370 4.357 0.013 RESID 17 (S): CA 60.383 60.383 60.144 0.239 RESID 17 (S): CB 63.143 63.143 63.796 -0.653 RESID 17 (S): H 9.676 9.676 8.513 1.163 RESID 18 (S): HA 4.588 4.588 4.562 0.026 RESID 18 (S): CA 58.071 58.071 59.620 -1.549 RESID 18 (S): CB 65.980 65.980 64.108 1.872 RESID 18 (S): H 7.584 7.584 8.079 -0.495 RESID 19 (G): CA 45.178 45.178 45.221 -0.042 RESID 19 (G): H 8.248 8.248 7.777 0.471 RESID 20 (K): HA 4.617 4.617 4.471 0.146 RESID 20 (K): CA 53.902 53.902 55.606 -1.704 RESID 20 (K): CB 35.978 35.978 34.099 1.879 RESID 20 (K): H 8.045 8.045 8.063 -0.018 RESID 21 (C): HA 4.518 4.518 4.289 0.229 RESID 21 (C): CA 58.036 58.036 60.821 -2.785 RESID 21 (C): CB 40.579 40.579 26.333 14.246 RESID 21 (C): H 9.289 9.289 8.996 0.293 RESID 22 (V): HA 4.274 4.274 3.933 0.341 RESID 22 (V): CA 62.232 62.232 64.488 -2.256 RESID 22 (V): CB 34.834 34.834 32.398 2.436 RESID 22 (V): H 9.531 9.531 9.116 0.415 RESID 23 (N): HA 4.383 4.383 4.673 -0.290 RESID 23 (N): CA 54.267 54.267 53.934 0.333 RESID 23 (N): CB 37.274 37.274 38.566 -1.292 RESID 23 (N): H 9.697 9.697 8.033 1.664 RESID 24 (G): CA 46.215 46.215 45.389 0.826 RESID 24 (G): H 8.451 8.451 8.038 0.413 RESID 25 (A): HA 5.070 5.070 4.521 0.549 RESID 25 (A): CB 22.146 22.146 20.954 1.192 RESID 25 (A): H 8.037 8.037 7.386 0.651 RESID 26 (C): HA 4.752 4.752 4.485 0.267 RESID 26 (C): CA 55.273 55.273 59.422 -4.149 RESID 26 (C): CB 40.496 40.496 25.849 14.647 RESID 26 (C): H 8.901 8.901 8.676 0.225 RESID 27 (D): HA 4.886 4.886 4.688 0.198 RESID 27 (D): CB 40.549 40.549 40.073 0.476 RESID 27 (D): H 9.766 9.766 8.127 1.639 RESID 28 (C): HA 4.762 4.762 4.236 0.526 RESID 28 (C): CA 53.834 53.834 59.568 -5.734 RESID 28 (C): CB 41.376 41.376 26.513 14.863 RESID 28 (C): H 9.651 9.651 8.091 1.560 N HA C CA CB H RESID 3 (K): ----- 0.096 ----- -0.045 0.319 -0.030 RESID 4 (C): ----- 1.153 ----- -4.556 18.741 0.326 RESID 5 (G): ----- ----- ----- 2.521 ----- 0.866 RESID 6 (L): ----- 0.113 ----- -2.282 -0.535 -1.340 RESID 7 (C): ----- -1.019 ----- -0.963 9.739 0.229 RESID 8 (R): ----- -0.001 ----- 1.792 -1.883 0.177 RESID 9 (Y): ----- 0.401 ----- -3.682 -0.196 0.284 RESID 10 (R): ----- 0.242 ----- ----- -1.845 0.949 RESID 11 (C): ----- -0.371 ----- -4.316 13.378 -0.701 RESID 12 (C): ----- ----- ----- ----- 11.954 0.428 RESID 13 (S): ----- -0.609 ----- 1.301 -2.127 1.080 RESID 14 (G): ----- ----- ----- 0.101 ----- 0.041 RESID 15 (G): ----- ----- ----- -1.294 ----- -0.079 RESID 16 (C): ----- 0.515 ----- ----- 18.800 0.249 RESID 17 (S): ----- 0.013 ----- 0.239 -0.653 1.163 RESID 18 (S): ----- 0.026 ----- -1.549 1.872 -0.495 RESID 19 (G): ----- ----- ----- -0.042 ----- 0.471 RESID 20 (K): ----- 0.146 ----- -1.704 1.879 -0.018 RESID 21 (C): ----- 0.229 ----- -2.785 14.246 0.293 RESID 22 (V): ----- 0.341 ----- -2.256 2.436 0.415 RESID 23 (N): ----- -0.290 ----- 0.333 -1.292 1.664 RESID 24 (G): ----- ----- ----- 0.826 ----- 0.413 RESID 25 (A): ----- 0.549 ----- ----- 1.192 0.651 RESID 26 (C): ----- 0.267 ----- -4.149 14.647 0.225 RESID 27 (D): ----- 0.198 ----- ----- 0.476 1.639 RESID 28 (C): ----- 0.526 ----- -5.734 14.863 1.560 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.449 ppm Count: 31 Average Difference: -0.134 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.535 ppm Count: 22 Average Difference: 1.262 +/- 2.250 ppm DATA CS_STAT_INFO CB RMS: 9.016 ppm Count: 22 Average Difference: -5.265 +/- 7.492 ppm DATA CS_STAT_INFO HN RMS: 0.790 ppm Count: 26 Average Difference: -0.402 +/- 0.694 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.705 -0.208 RESID 2 (P): CA 63.150 63.150 63.021 0.129 RESID 2 (P): CB 32.484 32.484 32.629 -0.145 RESID 3 (K): HA 4.334 4.334 4.152 0.182 RESID 3 (K): CA 56.331 56.331 56.649 -0.318 RESID 3 (K): CB 33.376 33.376 32.657 0.719 RESID 3 (K): H 8.726 8.726 8.564 0.162 RESID 4 (C): HA 5.230 5.230 4.162 1.068 RESID 4 (C): CA 53.995 53.995 59.188 -5.192 RESID 4 (C): CB 45.331 45.331 26.506 18.825 RESID 4 (C): H 8.164 8.164 7.536 0.628 RESID 5 (G): CA 48.681 48.681 45.955 2.726 RESID 5 (G): H 9.544 9.544 8.725 0.819 RESID 6 (L): HA 4.704 4.704 4.610 0.094 RESID 6 (L): CA 52.646 52.646 54.566 -1.920 RESID 6 (L): CB 42.987 42.987 43.484 -0.498 RESID 6 (L): H 6.355 6.355 7.765 -1.410 RESID 7 (C): HA 4.077 4.077 5.280 -1.203 RESID 7 (C): CA 57.158 57.158 57.826 -0.668 RESID 7 (C): CB 38.748 38.748 28.779 9.969 RESID 7 (C): H 8.277 8.277 8.055 0.222 RESID 8 (R): HA 3.844 3.844 3.845 -0.001 RESID 8 (R): CA 59.504 59.504 57.834 1.671 RESID 8 (R): CB 27.840 27.840 29.536 -1.696 RESID 8 (R): H 9.053 9.053 9.161 -0.108 RESID 9 (Y): HA 4.762 4.762 4.285 0.477 RESID 9 (Y): CA 56.807 56.807 60.487 -3.680 RESID 9 (Y): CB 39.997 39.997 39.959 0.038 RESID 9 (Y): H 8.548 8.548 8.369 0.179 RESID 10 (R): HA 4.819 4.819 4.525 0.294 RESID 10 (R): CB 30.284 30.284 32.394 -2.110 RESID 10 (R): H 8.678 8.678 7.690 0.988 RESID 11 (C): HA 4.384 4.384 4.917 -0.533 RESID 11 (C): CA 55.732 55.732 59.530 -3.798 RESID 11 (C): CB 40.017 40.017 27.208 12.809 RESID 11 (C): H 7.889 7.889 8.632 -0.743 RESID 12 (C): CB 39.225 39.225 27.464 11.761 RESID 12 (C): H 9.242 9.242 8.800 0.442 RESID 13 (S): HA 4.084 4.084 4.528 -0.444 RESID 13 (S): CA 59.982 59.982 58.247 1.735 RESID 13 (S): CB 61.752 61.752 63.909 -2.157 RESID 13 (S): H 9.390 9.390 8.275 1.115 RESID 14 (G): CA 44.893 44.893 44.913 -0.020 RESID 14 (G): H 8.245 8.245 8.173 0.072 RESID 15 (G): CA 44.309 44.309 45.041 -0.732 RESID 15 (G): H 7.870 7.870 7.794 0.076 RESID 16 (C): HA 4.865 4.865 4.388 0.477 RESID 16 (C): CB 46.306 46.306 28.370 17.936 RESID 16 (C): H 8.751 8.751 8.485 0.266 RESID 17 (S): HA 4.370 4.370 4.516 -0.146 RESID 17 (S): CA 60.383 60.383 59.666 0.717 RESID 17 (S): CB 63.143 63.143 64.047 -0.904 RESID 17 (S): H 9.676 9.676 8.697 0.979 RESID 18 (S): HA 4.588 4.588 4.610 -0.022 RESID 18 (S): CA 58.071 58.071 59.848 -1.777 RESID 18 (S): CB 65.980 65.980 64.428 1.552 RESID 18 (S): H 7.584 7.584 8.184 -0.600 RESID 19 (G): CA 45.178 45.178 45.309 -0.131 RESID 19 (G): H 8.248 8.248 7.679 0.569 RESID 20 (K): HA 4.617 4.617 4.265 0.352 RESID 20 (K): CA 53.902 53.902 56.176 -2.274 RESID 20 (K): CB 35.978 35.978 33.353 2.625 RESID 20 (K): H 8.045 8.045 7.967 0.078 RESID 21 (C): HA 4.518 4.518 4.301 0.217 RESID 21 (C): CA 58.036 58.036 60.941 -2.905 RESID 21 (C): CB 40.579 40.579 26.192 14.387 RESID 21 (C): H 9.289 9.289 8.953 0.336 RESID 22 (V): HA 4.274 4.274 3.912 0.362 RESID 22 (V): CA 62.232 62.232 64.408 -2.176 RESID 22 (V): CB 34.834 34.834 32.745 2.089 RESID 22 (V): H 9.531 9.531 9.070 0.461 RESID 23 (N): HA 4.383 4.383 4.649 -0.266 RESID 23 (N): CA 54.267 54.267 53.665 0.602 RESID 23 (N): CB 37.274 37.274 38.312 -1.038 RESID 23 (N): H 9.697 9.697 7.875 1.822 RESID 24 (G): CA 46.215 46.215 45.195 1.020 RESID 24 (G): H 8.451 8.451 7.967 0.484 RESID 25 (A): HA 5.070 5.070 4.567 0.503 RESID 25 (A): CB 22.146 22.146 20.793 1.353 RESID 25 (A): H 8.037 8.037 7.466 0.571 RESID 26 (C): HA 4.752 4.752 4.503 0.249 RESID 26 (C): CA 55.273 55.273 59.553 -4.280 RESID 26 (C): CB 40.496 40.496 26.057 14.439 RESID 26 (C): H 8.901 8.901 8.685 0.216 RESID 27 (D): HA 4.886 4.886 4.861 0.025 RESID 27 (D): CB 40.549 40.549 40.656 -0.106 RESID 27 (D): H 9.766 9.766 8.053 1.713 RESID 28 (C): HA 4.762 4.762 4.443 0.319 RESID 28 (C): CA 53.834 53.834 58.134 -4.300 RESID 28 (C): CB 41.376 41.376 26.321 15.055 RESID 28 (C): H 9.651 9.651 8.324 1.327 N HA C CA CB H RESID 3 (K): ----- 0.182 ----- -0.318 0.719 0.162 RESID 4 (C): ----- 1.068 ----- -5.192 18.825 0.628 RESID 5 (G): ----- ----- ----- 2.726 ----- 0.819 RESID 6 (L): ----- 0.094 ----- -1.920 -0.498 -1.410 RESID 7 (C): ----- -1.203 ----- -0.668 9.969 0.222 RESID 8 (R): ----- -0.001 ----- 1.671 -1.696 -0.108 RESID 9 (Y): ----- 0.477 ----- -3.680 0.038 0.179 RESID 10 (R): ----- 0.294 ----- ----- -2.110 0.988 RESID 11 (C): ----- -0.533 ----- -3.798 12.809 -0.743 RESID 12 (C): ----- ----- ----- ----- 11.761 0.442 RESID 13 (S): ----- -0.444 ----- 1.735 -2.157 1.115 RESID 14 (G): ----- ----- ----- -0.020 ----- 0.072 RESID 15 (G): ----- ----- ----- -0.732 ----- 0.076 RESID 16 (C): ----- 0.477 ----- ----- 17.936 0.266 RESID 17 (S): ----- -0.146 ----- 0.717 -0.904 0.979 RESID 18 (S): ----- -0.022 ----- -1.777 1.552 -0.600 RESID 19 (G): ----- ----- ----- -0.131 ----- 0.569 RESID 20 (K): ----- 0.352 ----- -2.274 2.625 0.078 RESID 21 (C): ----- 0.217 ----- -2.905 14.387 0.336 RESID 22 (V): ----- 0.362 ----- -2.176 2.089 0.461 RESID 23 (N): ----- -0.266 ----- 0.602 -1.038 1.822 RESID 24 (G): ----- ----- ----- 1.020 ----- 0.484 RESID 25 (A): ----- 0.503 ----- ----- 1.353 0.571 RESID 26 (C): ----- 0.249 ----- -4.280 14.439 0.216 RESID 27 (D): ----- 0.025 ----- ----- -0.106 1.713 RESID 28 (C): ----- 0.319 ----- -4.300 15.055 1.327 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 31 Average Difference: -0.119 +/- 0.454 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.461 ppm Count: 22 Average Difference: 1.162 +/- 2.220 ppm DATA CS_STAT_INFO CB RMS: 8.919 ppm Count: 22 Average Difference: -5.223 +/- 7.400 ppm DATA CS_STAT_INFO HN RMS: 0.804 ppm Count: 26 Average Difference: -0.410 +/- 0.705 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.780 -0.283 RESID 2 (P): CA 63.150 63.150 62.923 0.227 RESID 2 (P): CB 32.484 32.484 33.070 -0.586 RESID 3 (K): HA 4.334 4.334 4.130 0.204 RESID 3 (K): CA 56.331 56.331 56.282 0.049 RESID 3 (K): CB 33.376 33.376 32.772 0.605 RESID 3 (K): H 8.726 8.726 8.974 -0.248 RESID 4 (C): HA 5.230 5.230 4.334 0.896 RESID 4 (C): CA 53.995 53.995 58.757 -4.761 RESID 4 (C): CB 45.331 45.331 26.328 19.003 RESID 4 (C): H 8.164 8.164 7.537 0.627 RESID 5 (G): CA 48.681 48.681 45.846 2.835 RESID 5 (G): H 9.544 9.544 8.843 0.701 RESID 6 (L): HA 4.704 4.704 4.614 0.090 RESID 6 (L): CA 52.646 52.646 54.579 -1.933 RESID 6 (L): CB 42.987 42.987 43.603 -0.616 RESID 6 (L): H 6.355 6.355 7.739 -1.384 RESID 7 (C): HA 4.077 4.077 4.864 -0.787 RESID 7 (C): CA 57.158 57.158 58.167 -1.009 RESID 7 (C): CB 38.748 38.748 28.323 10.425 RESID 7 (C): H 8.277 8.277 8.051 0.226 RESID 8 (R): HA 3.844 3.844 3.919 -0.075 RESID 8 (R): CA 59.504 59.504 57.660 1.844 RESID 8 (R): CB 27.840 27.840 29.433 -1.593 RESID 8 (R): H 9.053 9.053 8.959 0.094 RESID 9 (Y): HA 4.762 4.762 4.357 0.405 RESID 9 (Y): CA 56.807 56.807 60.044 -3.237 RESID 9 (Y): CB 39.997 39.997 39.807 0.190 RESID 9 (Y): H 8.548 8.548 8.371 0.177 RESID 10 (R): HA 4.819 4.819 4.659 0.160 RESID 10 (R): CB 30.284 30.284 31.387 -1.103 RESID 10 (R): H 8.678 8.678 7.817 0.861 RESID 11 (C): HA 4.384 4.384 4.939 -0.555 RESID 11 (C): CA 55.732 55.732 60.260 -4.528 RESID 11 (C): CB 40.017 40.017 26.317 13.700 RESID 11 (C): H 7.889 7.889 8.053 -0.164 RESID 12 (C): CB 39.225 39.225 27.765 11.460 RESID 12 (C): H 9.242 9.242 8.854 0.388 RESID 13 (S): HA 4.084 4.084 4.484 -0.400 RESID 13 (S): CA 59.982 59.982 58.659 1.323 RESID 13 (S): CB 61.752 61.752 62.966 -1.214 RESID 13 (S): H 9.390 9.390 8.484 0.906 RESID 14 (G): CA 44.893 44.893 45.368 -0.475 RESID 14 (G): H 8.245 8.245 8.061 0.184 RESID 15 (G): CA 44.309 44.309 44.798 -0.489 RESID 15 (G): H 7.870 7.870 8.006 -0.136 RESID 16 (C): HA 4.865 4.865 4.456 0.409 RESID 16 (C): CB 46.306 46.306 27.760 18.546 RESID 16 (C): H 8.751 8.751 8.635 0.116 RESID 17 (S): HA 4.370 4.370 4.347 0.023 RESID 17 (S): CA 60.383 60.383 59.424 0.959 RESID 17 (S): CB 63.143 63.143 63.827 -0.684 RESID 17 (S): H 9.676 9.676 8.732 0.944 RESID 18 (S): HA 4.588 4.588 4.396 0.192 RESID 18 (S): CA 58.071 58.071 60.254 -2.183 RESID 18 (S): CB 65.980 65.980 64.015 1.965 RESID 18 (S): H 7.584 7.584 8.012 -0.428 RESID 19 (G): CA 45.178 45.178 45.874 -0.696 RESID 19 (G): H 8.248 8.248 8.373 -0.125 RESID 20 (K): HA 4.617 4.617 4.466 0.151 RESID 20 (K): CA 53.902 53.902 55.068 -1.165 RESID 20 (K): CB 35.978 35.978 32.035 3.943 RESID 20 (K): H 8.045 8.045 8.015 0.030 RESID 21 (C): HA 4.518 4.518 4.292 0.226 RESID 21 (C): CA 58.036 58.036 60.458 -2.422 RESID 21 (C): CB 40.579 40.579 25.481 15.098 RESID 21 (C): H 9.289 9.289 8.988 0.301 RESID 22 (V): HA 4.274 4.274 3.820 0.454 RESID 22 (V): CA 62.232 62.232 65.126 -2.894 RESID 22 (V): CB 34.834 34.834 32.449 2.385 RESID 22 (V): H 9.531 9.531 9.088 0.443 RESID 23 (N): HA 4.383 4.383 4.833 -0.450 RESID 23 (N): CA 54.267 54.267 53.336 0.931 RESID 23 (N): CB 37.274 37.274 40.676 -3.402 RESID 23 (N): H 9.697 9.697 8.529 1.168 RESID 24 (G): CA 46.215 46.215 46.055 0.160 RESID 24 (G): H 8.451 8.451 8.183 0.268 RESID 25 (A): HA 5.070 5.070 4.754 0.316 RESID 25 (A): CB 22.146 22.146 21.413 0.733 RESID 25 (A): H 8.037 8.037 7.593 0.444 RESID 26 (C): HA 4.752 4.752 4.383 0.369 RESID 26 (C): CA 55.273 55.273 59.230 -3.957 RESID 26 (C): CB 40.496 40.496 25.283 15.213 RESID 26 (C): H 8.901 8.901 8.972 -0.071 RESID 27 (D): HA 4.886 4.886 4.722 0.164 RESID 27 (D): CB 40.549 40.549 40.098 0.451 RESID 27 (D): H 9.766 9.766 8.130 1.636 RESID 28 (C): HA 4.762 4.762 4.498 0.264 RESID 28 (C): CA 53.834 53.834 58.204 -4.370 RESID 28 (C): CB 41.376 41.376 26.468 14.908 RESID 28 (C): H 9.651 9.651 8.045 1.606 N HA C CA CB H RESID 3 (K): ----- 0.204 ----- 0.049 0.605 -0.248 RESID 4 (C): ----- 0.896 ----- -4.761 19.003 0.627 RESID 5 (G): ----- ----- ----- 2.835 ----- 0.701 RESID 6 (L): ----- 0.090 ----- -1.933 -0.616 -1.384 RESID 7 (C): ----- -0.787 ----- -1.009 10.425 0.226 RESID 8 (R): ----- -0.075 ----- 1.844 -1.593 0.094 RESID 9 (Y): ----- 0.405 ----- -3.237 0.190 0.177 RESID 10 (R): ----- 0.160 ----- ----- -1.103 0.861 RESID 11 (C): ----- -0.555 ----- -4.528 13.700 -0.164 RESID 12 (C): ----- ----- ----- ----- 11.460 0.388 RESID 13 (S): ----- -0.400 ----- 1.323 -1.214 0.906 RESID 14 (G): ----- ----- ----- -0.475 ----- 0.184 RESID 15 (G): ----- ----- ----- -0.489 ----- -0.136 RESID 16 (C): ----- 0.409 ----- ----- 18.546 0.116 RESID 17 (S): ----- 0.023 ----- 0.959 -0.684 0.944 RESID 18 (S): ----- 0.192 ----- -2.183 1.965 -0.428 RESID 19 (G): ----- ----- ----- -0.696 ----- -0.125 RESID 20 (K): ----- 0.151 ----- -1.165 3.943 0.030 RESID 21 (C): ----- 0.226 ----- -2.422 15.098 0.301 RESID 22 (V): ----- 0.454 ----- -2.894 2.385 0.443 RESID 23 (N): ----- -0.450 ----- 0.931 -3.402 1.168 RESID 24 (G): ----- ----- ----- 0.160 ----- 0.268 RESID 25 (A): ----- 0.316 ----- ----- 0.733 0.444 RESID 26 (C): ----- 0.369 ----- -3.957 15.213 -0.071 RESID 27 (D): ----- 0.164 ----- ----- 0.451 1.636 RESID 28 (C): ----- 0.264 ----- -4.370 14.908 1.606 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 31 Average Difference: -0.118 +/- 0.398 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.426 ppm Count: 22 Average Difference: 1.172 +/- 2.174 ppm DATA CS_STAT_INFO CB RMS: 9.192 ppm Count: 22 Average Difference: -5.429 +/- 7.592 ppm DATA CS_STAT_INFO HN RMS: 0.708 ppm Count: 26 Average Difference: -0.329 +/- 0.639 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.805 -0.308 RESID 2 (P): CA 63.150 63.150 62.963 0.187 RESID 2 (P): CB 32.484 32.484 32.852 -0.368 RESID 3 (K): HA 4.334 4.334 4.256 0.078 RESID 3 (K): CA 56.331 56.331 56.010 0.321 RESID 3 (K): CB 33.376 33.376 33.148 0.228 RESID 3 (K): H 8.726 8.726 8.774 -0.048 RESID 4 (C): HA 5.230 5.230 4.294 0.936 RESID 4 (C): CA 53.995 53.995 58.554 -4.559 RESID 4 (C): CB 45.331 45.331 26.300 19.031 RESID 4 (C): H 8.164 8.164 7.908 0.256 RESID 5 (G): CA 48.681 48.681 45.880 2.801 RESID 5 (G): H 9.544 9.544 8.878 0.666 RESID 6 (L): HA 4.704 4.704 4.670 0.034 RESID 6 (L): CA 52.646 52.646 54.550 -1.904 RESID 6 (L): CB 42.987 42.987 43.803 -0.817 RESID 6 (L): H 6.355 6.355 7.735 -1.380 RESID 7 (C): HA 4.077 4.077 5.118 -1.041 RESID 7 (C): CA 57.158 57.158 58.320 -1.162 RESID 7 (C): CB 38.748 38.748 29.236 9.512 RESID 7 (C): H 8.277 8.277 8.122 0.155 RESID 8 (R): HA 3.844 3.844 3.852 -0.008 RESID 8 (R): CA 59.504 59.504 57.867 1.637 RESID 8 (R): CB 27.840 27.840 29.555 -1.715 RESID 8 (R): H 9.053 9.053 9.049 0.004 RESID 9 (Y): HA 4.762 4.762 4.379 0.383 RESID 9 (Y): CA 56.807 56.807 59.468 -2.660 RESID 9 (Y): CB 39.997 39.997 40.166 -0.169 RESID 9 (Y): H 8.548 8.548 8.341 0.207 RESID 10 (R): HA 4.819 4.819 4.651 0.168 RESID 10 (R): CB 30.284 30.284 31.902 -1.618 RESID 10 (R): H 8.678 8.678 7.837 0.841 RESID 11 (C): HA 4.384 4.384 4.732 -0.348 RESID 11 (C): CA 55.732 55.732 59.865 -4.133 RESID 11 (C): CB 40.017 40.017 25.730 14.287 RESID 11 (C): H 7.889 7.889 8.699 -0.810 RESID 12 (C): CB 39.225 39.225 27.643 11.582 RESID 12 (C): H 9.242 9.242 8.795 0.447 RESID 13 (S): HA 4.084 4.084 4.461 -0.377 RESID 13 (S): CA 59.982 59.982 58.614 1.368 RESID 13 (S): CB 61.752 61.752 63.240 -1.488 RESID 13 (S): H 9.390 9.390 8.459 0.931 RESID 14 (G): CA 44.893 44.893 45.131 -0.238 RESID 14 (G): H 8.245 8.245 8.090 0.155 RESID 15 (G): CA 44.309 44.309 44.974 -0.665 RESID 15 (G): H 7.870 7.870 7.973 -0.103 RESID 16 (C): HA 4.865 4.865 4.424 0.441 RESID 16 (C): CB 46.306 46.306 27.771 18.535 RESID 16 (C): H 8.751 8.751 8.574 0.177 RESID 17 (S): HA 4.370 4.370 4.297 0.073 RESID 17 (S): CA 60.383 60.383 60.485 -0.102 RESID 17 (S): CB 63.143 63.143 63.480 -0.337 RESID 17 (S): H 9.676 9.676 8.788 0.888 RESID 18 (S): HA 4.588 4.588 4.623 -0.035 RESID 18 (S): CA 58.071 58.071 59.319 -1.248 RESID 18 (S): CB 65.980 65.980 64.149 1.831 RESID 18 (S): H 7.584 7.584 7.869 -0.285 RESID 19 (G): CA 45.178 45.178 44.548 0.630 RESID 19 (G): H 8.248 8.248 7.674 0.574 RESID 20 (K): HA 4.617 4.617 4.294 0.323 RESID 20 (K): CA 53.902 53.902 55.417 -1.516 RESID 20 (K): CB 35.978 35.978 33.401 2.577 RESID 20 (K): H 8.045 8.045 8.076 -0.031 RESID 21 (C): HA 4.518 4.518 4.198 0.320 RESID 21 (C): CA 58.036 58.036 60.498 -2.462 RESID 21 (C): CB 40.579 40.579 25.627 14.952 RESID 21 (C): H 9.289 9.289 8.977 0.312 RESID 22 (V): HA 4.274 4.274 3.868 0.406 RESID 22 (V): CA 62.232 62.232 65.022 -2.791 RESID 22 (V): CB 34.834 34.834 32.439 2.395 RESID 22 (V): H 9.531 9.531 9.026 0.505 RESID 23 (N): HA 4.383 4.383 4.789 -0.406 RESID 23 (N): CA 54.267 54.267 53.408 0.859 RESID 23 (N): CB 37.274 37.274 39.482 -2.208 RESID 23 (N): H 9.697 9.697 8.572 1.125 RESID 24 (G): CA 46.215 46.215 45.443 0.772 RESID 24 (G): H 8.451 8.451 7.838 0.613 RESID 25 (A): HA 5.070 5.070 4.611 0.459 RESID 25 (A): CB 22.146 22.146 20.748 1.398 RESID 25 (A): H 8.037 8.037 7.500 0.537 RESID 26 (C): HA 4.752 4.752 4.473 0.279 RESID 26 (C): CA 55.273 55.273 58.932 -3.659 RESID 26 (C): CB 40.496 40.496 25.496 15.000 RESID 26 (C): H 8.901 8.901 8.839 0.062 RESID 27 (D): HA 4.886 4.886 4.604 0.282 RESID 27 (D): CB 40.549 40.549 40.359 0.190 RESID 27 (D): H 9.766 9.766 8.156 1.610 RESID 28 (C): HA 4.762 4.762 4.369 0.393 RESID 28 (C): CA 53.834 53.834 59.092 -5.258 RESID 28 (C): CB 41.376 41.376 26.642 14.734 RESID 28 (C): H 9.651 9.651 7.945 1.706 N HA C CA CB H RESID 3 (K): ----- 0.078 ----- 0.321 0.228 -0.048 RESID 4 (C): ----- 0.936 ----- -4.559 19.031 0.256 RESID 5 (G): ----- ----- ----- 2.801 ----- 0.666 RESID 6 (L): ----- 0.034 ----- -1.904 -0.817 -1.380 RESID 7 (C): ----- -1.041 ----- -1.162 9.512 0.155 RESID 8 (R): ----- -0.008 ----- 1.637 -1.715 0.004 RESID 9 (Y): ----- 0.383 ----- -2.660 -0.169 0.207 RESID 10 (R): ----- 0.168 ----- ----- -1.618 0.841 RESID 11 (C): ----- -0.348 ----- -4.133 14.287 -0.810 RESID 12 (C): ----- ----- ----- ----- 11.582 0.447 RESID 13 (S): ----- -0.377 ----- 1.368 -1.488 0.931 RESID 14 (G): ----- ----- ----- -0.238 ----- 0.155 RESID 15 (G): ----- ----- ----- -0.665 ----- -0.103 RESID 16 (C): ----- 0.441 ----- ----- 18.535 0.177 RESID 17 (S): ----- 0.073 ----- -0.102 -0.337 0.888 RESID 18 (S): ----- -0.035 ----- -1.248 1.831 -0.285 RESID 19 (G): ----- ----- ----- 0.630 ----- 0.574 RESID 20 (K): ----- 0.323 ----- -1.516 2.577 -0.031 RESID 21 (C): ----- 0.320 ----- -2.462 14.952 0.312 RESID 22 (V): ----- 0.406 ----- -2.791 2.395 0.505 RESID 23 (N): ----- -0.406 ----- 0.859 -2.208 1.125 RESID 24 (G): ----- ----- ----- 0.772 ----- 0.613 RESID 25 (A): ----- 0.459 ----- ----- 1.398 0.537 RESID 26 (C): ----- 0.279 ----- -3.659 15.000 0.062 RESID 27 (D): ----- 0.282 ----- ----- 0.190 1.610 RESID 28 (C): ----- 0.393 ----- -5.258 14.734 1.706 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.426 ppm Count: 31 Average Difference: -0.137 +/- 0.410 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.369 ppm Count: 22 Average Difference: 1.081 +/- 2.157 ppm DATA CS_STAT_INFO CB RMS: 9.124 ppm Count: 22 Average Difference: -5.342 +/- 7.571 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 26 Average Difference: -0.351 +/- 0.656 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.964 -0.467 RESID 2 (P): CA 63.150 63.150 62.491 0.659 RESID 2 (P): CB 32.484 32.484 33.110 -0.626 RESID 3 (K): HA 4.334 4.334 4.022 0.312 RESID 3 (K): CA 56.331 56.331 56.117 0.214 RESID 3 (K): CB 33.376 33.376 32.381 0.995 RESID 3 (K): H 8.726 8.726 8.234 0.492 RESID 4 (C): HA 5.230 5.230 4.048 1.182 RESID 4 (C): CA 53.995 53.995 58.441 -4.446 RESID 4 (C): CB 45.331 45.331 26.777 18.554 RESID 4 (C): H 8.164 8.164 6.692 1.472 RESID 5 (G): CA 48.681 48.681 45.990 2.691 RESID 5 (G): H 9.544 9.544 8.763 0.781 RESID 6 (L): HA 4.704 4.704 4.488 0.216 RESID 6 (L): CA 52.646 52.646 55.230 -2.584 RESID 6 (L): CB 42.987 42.987 43.338 -0.351 RESID 6 (L): H 6.355 6.355 7.630 -1.275 RESID 7 (C): HA 4.077 4.077 5.210 -1.133 RESID 7 (C): CA 57.158 57.158 58.030 -0.872 RESID 7 (C): CB 38.748 38.748 29.066 9.682 RESID 7 (C): H 8.277 8.277 8.052 0.225 RESID 8 (R): HA 3.844 3.844 3.896 -0.052 RESID 8 (R): CA 59.504 59.504 57.639 1.865 RESID 8 (R): CB 27.840 27.840 29.124 -1.284 RESID 8 (R): H 9.053 9.053 9.097 -0.044 RESID 9 (Y): HA 4.762 4.762 4.393 0.369 RESID 9 (Y): CA 56.807 56.807 59.784 -2.977 RESID 9 (Y): CB 39.997 39.997 39.667 0.330 RESID 9 (Y): H 8.548 8.548 8.543 0.005 RESID 10 (R): HA 4.819 4.819 4.623 0.196 RESID 10 (R): CB 30.284 30.284 32.316 -2.032 RESID 10 (R): H 8.678 8.678 7.583 1.095 RESID 11 (C): HA 4.384 4.384 4.842 -0.458 RESID 11 (C): CA 55.732 55.732 59.982 -4.250 RESID 11 (C): CB 40.017 40.017 24.887 15.130 RESID 11 (C): H 7.889 7.889 8.199 -0.310 RESID 12 (C): CB 39.225 39.225 27.668 11.557 RESID 12 (C): H 9.242 9.242 8.817 0.425 RESID 13 (S): HA 4.084 4.084 4.520 -0.436 RESID 13 (S): CA 59.982 59.982 58.277 1.705 RESID 13 (S): CB 61.752 61.752 63.204 -1.452 RESID 13 (S): H 9.390 9.390 8.539 0.851 RESID 14 (G): CA 44.893 44.893 45.415 -0.522 RESID 14 (G): H 8.245 8.245 8.106 0.139 RESID 15 (G): CA 44.309 44.309 44.950 -0.641 RESID 15 (G): H 7.870 7.870 7.849 0.021 RESID 16 (C): HA 4.865 4.865 4.555 0.310 RESID 16 (C): CB 46.306 46.306 27.889 18.417 RESID 16 (C): H 8.751 8.751 8.634 0.117 RESID 17 (S): HA 4.370 4.370 4.394 -0.024 RESID 17 (S): CA 60.383 60.383 60.633 -0.250 RESID 17 (S): CB 63.143 63.143 63.932 -0.789 RESID 17 (S): H 9.676 9.676 8.773 0.903 RESID 18 (S): HA 4.588 4.588 4.517 0.071 RESID 18 (S): CA 58.071 58.071 59.760 -1.689 RESID 18 (S): CB 65.980 65.980 64.425 1.555 RESID 18 (S): H 7.584 7.584 8.120 -0.536 RESID 19 (G): CA 45.178 45.178 44.829 0.349 RESID 19 (G): H 8.248 8.248 7.745 0.503 RESID 20 (K): HA 4.617 4.617 4.288 0.329 RESID 20 (K): CA 53.902 53.902 55.591 -1.689 RESID 20 (K): CB 35.978 35.978 34.007 1.971 RESID 20 (K): H 8.045 8.045 8.219 -0.174 RESID 21 (C): HA 4.518 4.518 4.303 0.215 RESID 21 (C): CA 58.036 58.036 60.780 -2.744 RESID 21 (C): CB 40.579 40.579 25.628 14.951 RESID 21 (C): H 9.289 9.289 8.841 0.448 RESID 22 (V): HA 4.274 4.274 3.928 0.346 RESID 22 (V): CA 62.232 62.232 64.548 -2.316 RESID 22 (V): CB 34.834 34.834 32.410 2.424 RESID 22 (V): H 9.531 9.531 8.945 0.586 RESID 23 (N): HA 4.383 4.383 4.677 -0.294 RESID 23 (N): CA 54.267 54.267 53.889 0.378 RESID 23 (N): CB 37.274 37.274 38.239 -0.965 RESID 23 (N): H 9.697 9.697 8.279 1.418 RESID 24 (G): CA 46.215 46.215 45.264 0.952 RESID 24 (G): H 8.451 8.451 8.155 0.296 RESID 25 (A): HA 5.070 5.070 4.605 0.465 RESID 25 (A): CB 22.146 22.146 21.193 0.953 RESID 25 (A): H 8.037 8.037 7.535 0.502 RESID 26 (C): HA 4.752 4.752 4.458 0.294 RESID 26 (C): CA 55.273 55.273 59.498 -4.225 RESID 26 (C): CB 40.496 40.496 25.451 15.044 RESID 26 (C): H 8.901 8.901 8.913 -0.012 RESID 27 (D): HA 4.886 4.886 4.798 0.088 RESID 27 (D): CB 40.549 40.549 40.202 0.347 RESID 27 (D): H 9.766 9.766 8.185 1.581 RESID 28 (C): HA 4.762 4.762 4.418 0.344 RESID 28 (C): CA 53.834 53.834 58.587 -4.753 RESID 28 (C): CB 41.376 41.376 26.417 14.959 RESID 28 (C): H 9.651 9.651 8.023 1.628 N HA C CA CB H RESID 3 (K): ----- 0.312 ----- 0.214 0.995 0.492 RESID 4 (C): ----- 1.182 ----- -4.446 18.554 1.472 RESID 5 (G): ----- ----- ----- 2.691 ----- 0.781 RESID 6 (L): ----- 0.216 ----- -2.584 -0.351 -1.275 RESID 7 (C): ----- -1.133 ----- -0.872 9.682 0.225 RESID 8 (R): ----- -0.052 ----- 1.865 -1.284 -0.044 RESID 9 (Y): ----- 0.369 ----- -2.977 0.330 0.005 RESID 10 (R): ----- 0.196 ----- ----- -2.032 1.095 RESID 11 (C): ----- -0.458 ----- -4.250 15.130 -0.310 RESID 12 (C): ----- ----- ----- ----- 11.557 0.425 RESID 13 (S): ----- -0.436 ----- 1.705 -1.452 0.851 RESID 14 (G): ----- ----- ----- -0.522 ----- 0.139 RESID 15 (G): ----- ----- ----- -0.641 ----- 0.021 RESID 16 (C): ----- 0.310 ----- ----- 18.417 0.117 RESID 17 (S): ----- -0.024 ----- -0.250 -0.789 0.903 RESID 18 (S): ----- 0.071 ----- -1.689 1.555 -0.536 RESID 19 (G): ----- ----- ----- 0.349 ----- 0.503 RESID 20 (K): ----- 0.329 ----- -1.689 1.971 -0.174 RESID 21 (C): ----- 0.215 ----- -2.744 14.951 0.448 RESID 22 (V): ----- 0.346 ----- -2.316 2.424 0.586 RESID 23 (N): ----- -0.294 ----- 0.378 -0.965 1.418 RESID 24 (G): ----- ----- ----- 0.952 ----- 0.296 RESID 25 (A): ----- 0.465 ----- ----- 0.953 0.502 RESID 26 (C): ----- 0.294 ----- -4.225 15.044 -0.012 RESID 27 (D): ----- 0.088 ----- ----- 0.347 1.581 RESID 28 (C): ----- 0.344 ----- -4.753 14.959 1.628 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 31 Average Difference: -0.118 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.423 ppm Count: 22 Average Difference: 1.143 +/- 2.187 ppm DATA CS_STAT_INFO CB RMS: 9.139 ppm Count: 22 Average Difference: -5.426 +/- 7.527 ppm DATA CS_STAT_INFO HN RMS: 0.793 ppm Count: 26 Average Difference: -0.428 +/- 0.681 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.716 -0.219 RESID 2 (P): CA 63.150 63.150 62.840 0.310 RESID 2 (P): CB 32.484 32.484 32.498 -0.014 RESID 3 (K): HA 4.334 4.334 4.097 0.237 RESID 3 (K): CA 56.331 56.331 55.585 0.746 RESID 3 (K): CB 33.376 33.376 32.660 0.716 RESID 3 (K): H 8.726 8.726 8.628 0.098 RESID 4 (C): HA 5.230 5.230 4.115 1.115 RESID 4 (C): CA 53.995 53.995 58.382 -4.387 RESID 4 (C): CB 45.331 45.331 26.165 19.166 RESID 4 (C): H 8.164 8.164 6.648 1.516 RESID 5 (G): CA 48.681 48.681 45.934 2.747 RESID 5 (G): H 9.544 9.544 8.800 0.744 RESID 6 (L): HA 4.704 4.704 4.713 -0.009 RESID 6 (L): CA 52.646 52.646 54.394 -1.748 RESID 6 (L): CB 42.987 42.987 43.883 -0.896 RESID 6 (L): H 6.355 6.355 7.804 -1.449 RESID 7 (C): HA 4.077 4.077 5.316 -1.239 RESID 7 (C): CA 57.158 57.158 57.807 -0.649 RESID 7 (C): CB 38.748 38.748 29.086 9.662 RESID 7 (C): H 8.277 8.277 8.061 0.216 RESID 8 (R): HA 3.844 3.844 3.878 -0.034 RESID 8 (R): CA 59.504 59.504 57.819 1.685 RESID 8 (R): CB 27.840 27.840 29.465 -1.625 RESID 8 (R): H 9.053 9.053 9.211 -0.158 RESID 9 (Y): HA 4.762 4.762 4.284 0.478 RESID 9 (Y): CA 56.807 56.807 60.189 -3.382 RESID 9 (Y): CB 39.997 39.997 39.992 0.005 RESID 9 (Y): H 8.548 8.548 8.213 0.335 RESID 10 (R): HA 4.819 4.819 4.493 0.326 RESID 10 (R): CB 30.284 30.284 32.285 -2.001 RESID 10 (R): H 8.678 8.678 7.770 0.908 RESID 11 (C): HA 4.384 4.384 4.891 -0.507 RESID 11 (C): CA 55.732 55.732 59.309 -3.577 RESID 11 (C): CB 40.017 40.017 27.229 12.788 RESID 11 (C): H 7.889 7.889 8.664 -0.775 RESID 12 (C): CB 39.225 39.225 27.552 11.673 RESID 12 (C): H 9.242 9.242 8.768 0.474 RESID 13 (S): HA 4.084 4.084 4.535 -0.451 RESID 13 (S): CA 59.982 59.982 58.659 1.323 RESID 13 (S): CB 61.752 61.752 63.659 -1.907 RESID 13 (S): H 9.390 9.390 8.108 1.282 RESID 14 (G): CA 44.893 44.893 44.957 -0.064 RESID 14 (G): H 8.245 8.245 8.189 0.056 RESID 15 (G): CA 44.309 44.309 45.429 -1.120 RESID 15 (G): H 7.870 7.870 7.980 -0.110 RESID 16 (C): HA 4.865 4.865 4.380 0.485 RESID 16 (C): CB 46.306 46.306 27.958 18.348 RESID 16 (C): H 8.751 8.751 8.437 0.314 RESID 17 (S): HA 4.370 4.370 4.387 -0.017 RESID 17 (S): CA 60.383 60.383 60.619 -0.236 RESID 17 (S): CB 63.143 63.143 63.745 -0.602 RESID 17 (S): H 9.676 9.676 8.821 0.855 RESID 18 (S): HA 4.588 4.588 4.582 0.006 RESID 18 (S): CA 58.071 58.071 59.465 -1.394 RESID 18 (S): CB 65.980 65.980 64.216 1.764 RESID 18 (S): H 7.584 7.584 8.126 -0.542 RESID 19 (G): CA 45.178 45.178 45.143 0.035 RESID 19 (G): H 8.248 8.248 7.604 0.644 RESID 20 (K): HA 4.617 4.617 4.379 0.238 RESID 20 (K): CA 53.902 53.902 56.166 -2.264 RESID 20 (K): CB 35.978 35.978 33.844 2.134 RESID 20 (K): H 8.045 8.045 8.073 -0.028 RESID 21 (C): HA 4.518 4.518 4.278 0.240 RESID 21 (C): CA 58.036 58.036 60.375 -2.339 RESID 21 (C): CB 40.579 40.579 25.507 15.072 RESID 21 (C): H 9.289 9.289 9.052 0.237 RESID 22 (V): HA 4.274 4.274 3.975 0.299 RESID 22 (V): CA 62.232 62.232 63.109 -0.877 RESID 22 (V): CB 34.834 34.834 32.548 2.285 RESID 22 (V): H 9.531 9.531 9.100 0.431 RESID 23 (N): HA 4.383 4.383 4.726 -0.343 RESID 23 (N): CA 54.267 54.267 53.942 0.325 RESID 23 (N): CB 37.274 37.274 39.048 -1.774 RESID 23 (N): H 9.697 9.697 8.766 0.931 RESID 24 (G): CA 46.215 46.215 45.303 0.912 RESID 24 (G): H 8.451 8.451 8.016 0.435 RESID 25 (A): HA 5.070 5.070 4.544 0.526 RESID 25 (A): CB 22.146 22.146 20.605 1.541 RESID 25 (A): H 8.037 8.037 7.496 0.541 RESID 26 (C): HA 4.752 4.752 4.547 0.205 RESID 26 (C): CA 55.273 55.273 59.456 -4.184 RESID 26 (C): CB 40.496 40.496 25.798 14.698 RESID 26 (C): H 8.901 8.901 8.755 0.146 RESID 27 (D): HA 4.886 4.886 4.858 0.028 RESID 27 (D): CB 40.549 40.549 40.830 -0.280 RESID 27 (D): H 9.766 9.766 8.196 1.570 RESID 28 (C): HA 4.762 4.762 4.393 0.369 RESID 28 (C): CA 53.834 53.834 58.482 -4.648 RESID 28 (C): CB 41.376 41.376 26.550 14.825 RESID 28 (C): H 9.651 9.651 8.081 1.570 N HA C CA CB H RESID 3 (K): ----- 0.237 ----- 0.746 0.716 0.098 RESID 4 (C): ----- 1.115 ----- -4.387 19.166 1.516 RESID 5 (G): ----- ----- ----- 2.747 ----- 0.744 RESID 6 (L): ----- -0.009 ----- -1.748 -0.896 -1.449 RESID 7 (C): ----- -1.239 ----- -0.649 9.662 0.216 RESID 8 (R): ----- -0.034 ----- 1.685 -1.625 -0.158 RESID 9 (Y): ----- 0.478 ----- -3.382 0.005 0.335 RESID 10 (R): ----- 0.326 ----- ----- -2.001 0.908 RESID 11 (C): ----- -0.507 ----- -3.577 12.788 -0.775 RESID 12 (C): ----- ----- ----- ----- 11.673 0.474 RESID 13 (S): ----- -0.451 ----- 1.323 -1.907 1.282 RESID 14 (G): ----- ----- ----- -0.064 ----- 0.056 RESID 15 (G): ----- ----- ----- -1.120 ----- -0.110 RESID 16 (C): ----- 0.485 ----- ----- 18.348 0.314 RESID 17 (S): ----- -0.017 ----- -0.236 -0.602 0.855 RESID 18 (S): ----- 0.006 ----- -1.394 1.764 -0.542 RESID 19 (G): ----- ----- ----- 0.035 ----- 0.644 RESID 20 (K): ----- 0.238 ----- -2.264 2.134 -0.028 RESID 21 (C): ----- 0.240 ----- -2.339 15.072 0.237 RESID 22 (V): ----- 0.299 ----- -0.877 2.285 0.431 RESID 23 (N): ----- -0.343 ----- 0.325 -1.774 0.931 RESID 24 (G): ----- ----- ----- 0.912 ----- 0.435 RESID 25 (A): ----- 0.526 ----- ----- 1.541 0.541 RESID 26 (C): ----- 0.205 ----- -4.184 14.698 0.146 RESID 27 (D): ----- 0.028 ----- ----- -0.280 1.570 RESID 28 (C): ----- 0.369 ----- -4.648 14.825 1.570 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.467 ppm Count: 31 Average Difference: -0.121 +/- 0.459 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.280 ppm Count: 22 Average Difference: 1.036 +/- 2.079 ppm DATA CS_STAT_INFO CB RMS: 9.022 ppm Count: 22 Average Difference: -5.254 +/- 7.507 ppm DATA CS_STAT_INFO HN RMS: 0.797 ppm Count: 26 Average Difference: -0.394 +/- 0.707 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.565 -0.068 RESID 2 (P): CA 63.150 63.150 63.123 0.027 RESID 2 (P): CB 32.484 32.484 32.275 0.209 RESID 3 (K): HA 4.334 4.334 4.325 0.009 RESID 3 (K): CA 56.331 56.331 56.220 0.111 RESID 3 (K): CB 33.376 33.376 32.999 0.377 RESID 3 (K): H 8.726 8.726 8.693 0.033 RESID 4 (C): HA 5.230 5.230 4.334 0.896 RESID 4 (C): CA 53.995 53.995 59.179 -5.184 RESID 4 (C): CB 45.331 45.331 26.532 18.799 RESID 4 (C): H 8.164 8.164 7.836 0.328 RESID 5 (G): CA 48.681 48.681 45.907 2.774 RESID 5 (G): H 9.544 9.544 8.819 0.725 RESID 6 (L): HA 4.704 4.704 4.586 0.118 RESID 6 (L): CA 52.646 52.646 54.323 -1.677 RESID 6 (L): CB 42.987 42.987 43.400 -0.413 RESID 6 (L): H 6.355 6.355 7.734 -1.379 RESID 7 (C): HA 4.077 4.077 5.225 -1.148 RESID 7 (C): CA 57.158 57.158 58.065 -0.907 RESID 7 (C): CB 38.748 38.748 28.819 9.929 RESID 7 (C): H 8.277 8.277 8.053 0.224 RESID 8 (R): HA 3.844 3.844 3.891 -0.047 RESID 8 (R): CA 59.504 59.504 57.765 1.739 RESID 8 (R): CB 27.840 27.840 29.023 -1.183 RESID 8 (R): H 9.053 9.053 9.250 -0.197 RESID 9 (Y): HA 4.762 4.762 4.277 0.485 RESID 9 (Y): CA 56.807 56.807 60.607 -3.800 RESID 9 (Y): CB 39.997 39.997 39.734 0.263 RESID 9 (Y): H 8.548 8.548 8.329 0.219 RESID 10 (R): HA 4.819 4.819 4.613 0.206 RESID 10 (R): CB 30.284 30.284 32.396 -2.112 RESID 10 (R): H 8.678 8.678 7.661 1.017 RESID 11 (C): HA 4.384 4.384 4.735 -0.351 RESID 11 (C): CA 55.732 55.732 59.707 -3.975 RESID 11 (C): CB 40.017 40.017 27.252 12.765 RESID 11 (C): H 7.889 7.889 8.088 -0.199 RESID 12 (C): CB 39.225 39.225 27.549 11.676 RESID 12 (C): H 9.242 9.242 8.947 0.295 RESID 13 (S): HA 4.084 4.084 4.575 -0.491 RESID 13 (S): CA 59.982 59.982 58.458 1.524 RESID 13 (S): CB 61.752 61.752 63.728 -1.976 RESID 13 (S): H 9.390 9.390 8.371 1.019 RESID 14 (G): CA 44.893 44.893 44.809 0.083 RESID 14 (G): H 8.245 8.245 8.151 0.094 RESID 15 (G): CA 44.309 44.309 45.214 -0.905 RESID 15 (G): H 7.870 7.870 7.812 0.058 RESID 16 (C): HA 4.865 4.865 4.364 0.501 RESID 16 (C): CB 46.306 46.306 28.473 17.833 RESID 16 (C): H 8.751 8.751 8.546 0.205 RESID 17 (S): HA 4.370 4.370 4.432 -0.062 RESID 17 (S): CA 60.383 60.383 60.150 0.233 RESID 17 (S): CB 63.143 63.143 63.707 -0.564 RESID 17 (S): H 9.676 9.676 8.645 1.031 RESID 18 (S): HA 4.588 4.588 4.575 0.013 RESID 18 (S): CA 58.071 58.071 60.525 -2.454 RESID 18 (S): CB 65.980 65.980 64.103 1.877 RESID 18 (S): H 7.584 7.584 8.368 -0.784 RESID 19 (G): CA 45.178 45.178 45.077 0.101 RESID 19 (G): H 8.248 8.248 7.647 0.601 RESID 20 (K): HA 4.617 4.617 4.408 0.209 RESID 20 (K): CA 53.902 53.902 55.786 -1.885 RESID 20 (K): CB 35.978 35.978 34.111 1.867 RESID 20 (K): H 8.045 8.045 8.005 0.040 RESID 21 (C): HA 4.518 4.518 4.327 0.191 RESID 21 (C): CA 58.036 58.036 60.659 -2.623 RESID 21 (C): CB 40.579 40.579 25.897 14.682 RESID 21 (C): H 9.289 9.289 8.960 0.329 RESID 22 (V): HA 4.274 4.274 4.086 0.188 RESID 22 (V): CA 62.232 62.232 64.247 -2.015 RESID 22 (V): CB 34.834 34.834 32.997 1.837 RESID 22 (V): H 9.531 9.531 9.176 0.355 RESID 23 (N): HA 4.383 4.383 4.807 -0.424 RESID 23 (N): CA 54.267 54.267 53.849 0.417 RESID 23 (N): CB 37.274 37.274 39.265 -1.991 RESID 23 (N): H 9.697 9.697 8.770 0.927 RESID 24 (G): CA 46.215 46.215 45.535 0.680 RESID 24 (G): H 8.451 8.451 7.928 0.523 RESID 25 (A): HA 5.070 5.070 4.639 0.431 RESID 25 (A): CB 22.146 22.146 21.732 0.414 RESID 25 (A): H 8.037 8.037 7.489 0.548 RESID 26 (C): HA 4.752 4.752 4.531 0.221 RESID 26 (C): CA 55.273 55.273 59.315 -4.042 RESID 26 (C): CB 40.496 40.496 25.942 14.554 RESID 26 (C): H 8.901 8.901 8.849 0.052 RESID 27 (D): HA 4.886 4.886 4.833 0.053 RESID 27 (D): CB 40.549 40.549 40.666 -0.117 RESID 27 (D): H 9.766 9.766 8.058 1.708 RESID 28 (C): HA 4.762 4.762 4.406 0.356 RESID 28 (C): CA 53.834 53.834 58.636 -4.801 RESID 28 (C): CB 41.376 41.376 26.713 14.663 RESID 28 (C): H 9.651 9.651 8.001 1.650 N HA C CA CB H RESID 3 (K): ----- 0.009 ----- 0.111 0.377 0.033 RESID 4 (C): ----- 0.896 ----- -5.184 18.799 0.328 RESID 5 (G): ----- ----- ----- 2.774 ----- 0.725 RESID 6 (L): ----- 0.118 ----- -1.677 -0.413 -1.379 RESID 7 (C): ----- -1.148 ----- -0.907 9.929 0.224 RESID 8 (R): ----- -0.047 ----- 1.739 -1.183 -0.197 RESID 9 (Y): ----- 0.485 ----- -3.800 0.263 0.219 RESID 10 (R): ----- 0.206 ----- ----- -2.112 1.017 RESID 11 (C): ----- -0.351 ----- -3.975 12.765 -0.199 RESID 12 (C): ----- ----- ----- ----- 11.676 0.295 RESID 13 (S): ----- -0.491 ----- 1.524 -1.976 1.019 RESID 14 (G): ----- ----- ----- 0.083 ----- 0.094 RESID 15 (G): ----- ----- ----- -0.905 ----- 0.058 RESID 16 (C): ----- 0.501 ----- ----- 17.833 0.205 RESID 17 (S): ----- -0.062 ----- 0.233 -0.564 1.031 RESID 18 (S): ----- 0.013 ----- -2.454 1.877 -0.784 RESID 19 (G): ----- ----- ----- 0.101 ----- 0.601 RESID 20 (K): ----- 0.209 ----- -1.885 1.867 0.040 RESID 21 (C): ----- 0.191 ----- -2.623 14.682 0.329 RESID 22 (V): ----- 0.188 ----- -2.015 1.837 0.355 RESID 23 (N): ----- -0.424 ----- 0.417 -1.991 0.927 RESID 24 (G): ----- ----- ----- 0.680 ----- 0.523 RESID 25 (A): ----- 0.431 ----- ----- 0.414 0.548 RESID 26 (C): ----- 0.221 ----- -4.042 14.554 0.052 RESID 27 (D): ----- 0.053 ----- ----- -0.117 1.708 RESID 28 (C): ----- 0.356 ----- -4.801 14.663 1.650 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.432 ppm Count: 31 Average Difference: -0.106 +/- 0.425 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.479 ppm Count: 22 Average Difference: 1.208 +/- 2.216 ppm DATA CS_STAT_INFO CB RMS: 8.885 ppm Count: 22 Average Difference: -5.154 +/- 7.408 ppm DATA CS_STAT_INFO HN RMS: 0.741 ppm Count: 26 Average Difference: -0.362 +/- 0.659 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.831 -0.334 RESID 2 (P): CA 63.150 63.150 62.811 0.339 RESID 2 (P): CB 32.484 32.484 32.764 -0.280 RESID 3 (K): HA 4.334 4.334 4.152 0.182 RESID 3 (K): CA 56.331 56.331 56.234 0.097 RESID 3 (K): CB 33.376 33.376 32.968 0.409 RESID 3 (K): H 8.726 8.726 8.275 0.451 RESID 4 (C): HA 5.230 5.230 4.102 1.128 RESID 4 (C): CA 53.995 53.995 58.694 -4.699 RESID 4 (C): CB 45.331 45.331 26.467 18.864 RESID 4 (C): H 8.164 8.164 7.007 1.157 RESID 5 (G): CA 48.681 48.681 46.176 2.505 RESID 5 (G): H 9.544 9.544 8.848 0.696 RESID 6 (L): HA 4.704 4.704 4.354 0.350 RESID 6 (L): CA 52.646 52.646 55.855 -3.209 RESID 6 (L): CB 42.987 42.987 43.070 -0.083 RESID 6 (L): H 6.355 6.355 7.820 -1.465 RESID 7 (C): HA 4.077 4.077 5.226 -1.149 RESID 7 (C): CA 57.158 57.158 57.762 -0.604 RESID 7 (C): CB 38.748 38.748 29.900 8.848 RESID 7 (C): H 8.277 8.277 7.945 0.332 RESID 8 (R): HA 3.844 3.844 3.870 -0.026 RESID 8 (R): CA 59.504 59.504 58.083 1.421 RESID 8 (R): CB 27.840 27.840 29.201 -1.361 RESID 8 (R): H 9.053 9.053 9.275 -0.222 RESID 9 (Y): HA 4.762 4.762 4.325 0.437 RESID 9 (Y): CA 56.807 56.807 61.016 -4.209 RESID 9 (Y): CB 39.997 39.997 39.846 0.151 RESID 9 (Y): H 8.548 8.548 8.177 0.371 RESID 10 (R): HA 4.819 4.819 4.596 0.223 RESID 10 (R): CB 30.284 30.284 31.720 -1.436 RESID 10 (R): H 8.678 8.678 7.669 1.009 RESID 11 (C): HA 4.384 4.384 4.776 -0.392 RESID 11 (C): CA 55.732 55.732 59.883 -4.151 RESID 11 (C): CB 40.017 40.017 26.538 13.479 RESID 11 (C): H 7.889 7.889 8.175 -0.286 RESID 12 (C): CB 39.225 39.225 28.017 11.208 RESID 12 (C): H 9.242 9.242 8.900 0.342 RESID 13 (S): HA 4.084 4.084 4.501 -0.417 RESID 13 (S): CA 59.982 59.982 57.620 2.362 RESID 13 (S): CB 61.752 61.752 63.466 -1.714 RESID 13 (S): H 9.390 9.390 8.013 1.377 RESID 14 (G): CA 44.893 44.893 45.135 -0.242 RESID 14 (G): H 8.245 8.245 8.046 0.199 RESID 15 (G): CA 44.309 44.309 44.518 -0.209 RESID 15 (G): H 7.870 7.870 7.618 0.252 RESID 16 (C): HA 4.865 4.865 4.569 0.296 RESID 16 (C): CB 46.306 46.306 28.705 17.601 RESID 16 (C): H 8.751 8.751 8.621 0.130 RESID 17 (S): HA 4.370 4.370 4.406 -0.036 RESID 17 (S): CA 60.383 60.383 59.544 0.839 RESID 17 (S): CB 63.143 63.143 63.419 -0.276 RESID 17 (S): H 9.676 9.676 8.699 0.977 RESID 18 (S): HA 4.588 4.588 4.518 0.070 RESID 18 (S): CA 58.071 58.071 59.931 -1.860 RESID 18 (S): CB 65.980 65.980 63.747 2.233 RESID 18 (S): H 7.584 7.584 7.848 -0.264 RESID 19 (G): CA 45.178 45.178 45.020 0.158 RESID 19 (G): H 8.248 8.248 7.636 0.612 RESID 20 (K): HA 4.617 4.617 4.351 0.266 RESID 20 (K): CA 53.902 53.902 55.489 -1.587 RESID 20 (K): CB 35.978 35.978 34.015 1.963 RESID 20 (K): H 8.045 8.045 7.914 0.131 RESID 21 (C): HA 4.518 4.518 4.324 0.194 RESID 21 (C): CA 58.036 58.036 60.486 -2.450 RESID 21 (C): CB 40.579 40.579 26.393 14.186 RESID 21 (C): H 9.289 9.289 9.124 0.165 RESID 22 (V): HA 4.274 4.274 3.921 0.353 RESID 22 (V): CA 62.232 62.232 64.435 -2.203 RESID 22 (V): CB 34.834 34.834 32.267 2.567 RESID 22 (V): H 9.531 9.531 9.107 0.424 RESID 23 (N): HA 4.383 4.383 4.683 -0.300 RESID 23 (N): CA 54.267 54.267 54.421 -0.154 RESID 23 (N): CB 37.274 37.274 38.349 -1.075 RESID 23 (N): H 9.697 9.697 7.932 1.765 RESID 24 (G): CA 46.215 46.215 45.408 0.807 RESID 24 (G): H 8.451 8.451 8.169 0.282 RESID 25 (A): HA 5.070 5.070 4.617 0.453 RESID 25 (A): CB 22.146 22.146 21.202 0.944 RESID 25 (A): H 8.037 8.037 7.525 0.512 RESID 26 (C): HA 4.752 4.752 4.477 0.275 RESID 26 (C): CA 55.273 55.273 59.769 -4.496 RESID 26 (C): CB 40.496 40.496 25.975 14.521 RESID 26 (C): H 8.901 8.901 8.951 -0.050 RESID 27 (D): HA 4.886 4.886 4.882 0.004 RESID 27 (D): CB 40.549 40.549 40.693 -0.144 RESID 27 (D): H 9.766 9.766 8.083 1.683 RESID 28 (C): HA 4.762 4.762 4.332 0.430 RESID 28 (C): CA 53.834 53.834 58.999 -5.165 RESID 28 (C): CB 41.376 41.376 26.630 14.746 RESID 28 (C): H 9.651 9.651 8.195 1.456 N HA C CA CB H RESID 3 (K): ----- 0.182 ----- 0.097 0.409 0.451 RESID 4 (C): ----- 1.128 ----- -4.699 18.864 1.157 RESID 5 (G): ----- ----- ----- 2.505 ----- 0.696 RESID 6 (L): ----- 0.350 ----- -3.209 -0.083 -1.465 RESID 7 (C): ----- -1.149 ----- -0.604 8.848 0.332 RESID 8 (R): ----- -0.026 ----- 1.421 -1.361 -0.222 RESID 9 (Y): ----- 0.437 ----- -4.209 0.151 0.371 RESID 10 (R): ----- 0.223 ----- ----- -1.436 1.009 RESID 11 (C): ----- -0.392 ----- -4.151 13.479 -0.286 RESID 12 (C): ----- ----- ----- ----- 11.208 0.342 RESID 13 (S): ----- -0.417 ----- 2.362 -1.714 1.377 RESID 14 (G): ----- ----- ----- -0.242 ----- 0.199 RESID 15 (G): ----- ----- ----- -0.209 ----- 0.252 RESID 16 (C): ----- 0.296 ----- ----- 17.601 0.130 RESID 17 (S): ----- -0.036 ----- 0.839 -0.276 0.977 RESID 18 (S): ----- 0.070 ----- -1.860 2.233 -0.264 RESID 19 (G): ----- ----- ----- 0.158 ----- 0.612 RESID 20 (K): ----- 0.266 ----- -1.587 1.963 0.131 RESID 21 (C): ----- 0.194 ----- -2.450 14.186 0.165 RESID 22 (V): ----- 0.353 ----- -2.203 2.567 0.424 RESID 23 (N): ----- -0.300 ----- -0.154 -1.075 1.765 RESID 24 (G): ----- ----- ----- 0.807 ----- 0.282 RESID 25 (A): ----- 0.453 ----- ----- 0.944 0.512 RESID 26 (C): ----- 0.275 ----- -4.496 14.521 -0.050 RESID 27 (D): ----- 0.004 ----- ----- -0.144 1.683 RESID 28 (C): ----- 0.430 ----- -5.165 14.746 1.456 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 31 Average Difference: -0.127 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.584 ppm Count: 22 Average Difference: 1.214 +/- 2.335 ppm DATA CS_STAT_INFO CB RMS: 8.805 ppm Count: 22 Average Difference: -5.243 +/- 7.240 ppm DATA CS_STAT_INFO HN RMS: 0.826 ppm Count: 26 Average Difference: -0.463 +/- 0.698 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.697 -0.200 RESID 2 (P): CA 63.150 63.150 62.863 0.287 RESID 2 (P): CB 32.484 32.484 32.506 -0.022 RESID 3 (K): HA 4.334 4.334 4.129 0.205 RESID 3 (K): CA 56.331 56.331 56.540 -0.209 RESID 3 (K): CB 33.376 33.376 32.925 0.452 RESID 3 (K): H 8.726 8.726 8.990 -0.264 RESID 4 (C): HA 5.230 5.230 4.238 0.992 RESID 4 (C): CA 53.995 53.995 58.464 -4.469 RESID 4 (C): CB 45.331 45.331 26.380 18.951 RESID 4 (C): H 8.164 8.164 7.745 0.419 RESID 5 (G): CA 48.681 48.681 45.972 2.708 RESID 5 (G): H 9.544 9.544 8.544 1.000 RESID 6 (L): HA 4.704 4.704 4.670 0.034 RESID 6 (L): CA 52.646 52.646 53.982 -1.336 RESID 6 (L): CB 42.987 42.987 44.099 -1.111 RESID 6 (L): H 6.355 6.355 7.677 -1.322 RESID 7 (C): HA 4.077 4.077 4.908 -0.831 RESID 7 (C): CA 57.158 57.158 58.445 -1.287 RESID 7 (C): CB 38.748 38.748 29.023 9.725 RESID 7 (C): H 8.277 8.277 8.078 0.199 RESID 8 (R): HA 3.844 3.844 3.858 -0.014 RESID 8 (R): CA 59.504 59.504 57.937 1.567 RESID 8 (R): CB 27.840 27.840 29.508 -1.668 RESID 8 (R): H 9.053 9.053 9.135 -0.082 RESID 9 (Y): HA 4.762 4.762 4.339 0.423 RESID 9 (Y): CA 56.807 56.807 59.986 -3.179 RESID 9 (Y): CB 39.997 39.997 40.018 -0.021 RESID 9 (Y): H 8.548 8.548 8.265 0.283 RESID 10 (R): HA 4.819 4.819 4.719 0.100 RESID 10 (R): CB 30.284 30.284 34.539 -4.255 RESID 10 (R): H 8.678 8.678 7.685 0.993 RESID 11 (C): HA 4.384 4.384 4.821 -0.437 RESID 11 (C): CA 55.732 55.732 59.819 -4.087 RESID 11 (C): CB 40.017 40.017 26.649 13.368 RESID 11 (C): H 7.889 7.889 8.215 -0.326 RESID 12 (C): CB 39.225 39.225 28.105 11.120 RESID 12 (C): H 9.242 9.242 8.687 0.555 RESID 13 (S): HA 4.084 4.084 4.514 -0.430 RESID 13 (S): CA 59.982 59.982 58.274 1.708 RESID 13 (S): CB 61.752 61.752 63.544 -1.792 RESID 13 (S): H 9.390 9.390 8.432 0.958 RESID 14 (G): CA 44.893 44.893 45.179 -0.286 RESID 14 (G): H 8.245 8.245 7.903 0.342 RESID 15 (G): CA 44.309 44.309 45.047 -0.738 RESID 15 (G): H 7.870 7.870 7.901 -0.031 RESID 16 (C): HA 4.865 4.865 4.393 0.472 RESID 16 (C): CB 46.306 46.306 28.183 18.123 RESID 16 (C): H 8.751 8.751 8.583 0.168 RESID 17 (S): HA 4.370 4.370 4.321 0.049 RESID 17 (S): CA 60.383 60.383 60.497 -0.114 RESID 17 (S): CB 63.143 63.143 63.358 -0.215 RESID 17 (S): H 9.676 9.676 8.935 0.741 RESID 18 (S): HA 4.588 4.588 4.613 -0.025 RESID 18 (S): CA 58.071 58.071 58.902 -0.831 RESID 18 (S): CB 65.980 65.980 63.884 2.096 RESID 18 (S): H 7.584 7.584 8.151 -0.567 RESID 19 (G): CA 45.178 45.178 45.092 0.087 RESID 19 (G): H 8.248 8.248 7.641 0.607 RESID 20 (K): HA 4.617 4.617 4.369 0.248 RESID 20 (K): CA 53.902 53.902 56.163 -2.261 RESID 20 (K): CB 35.978 35.978 33.880 2.098 RESID 20 (K): H 8.045 8.045 8.122 -0.077 RESID 21 (C): HA 4.518 4.518 4.308 0.210 RESID 21 (C): CA 58.036 58.036 60.645 -2.609 RESID 21 (C): CB 40.579 40.579 25.793 14.786 RESID 21 (C): H 9.289 9.289 8.900 0.389 RESID 22 (V): HA 4.274 4.274 3.981 0.293 RESID 22 (V): CA 62.232 62.232 63.765 -1.533 RESID 22 (V): CB 34.834 34.834 32.018 2.816 RESID 22 (V): H 9.531 9.531 9.037 0.494 RESID 23 (N): HA 4.383 4.383 4.612 -0.229 RESID 23 (N): CA 54.267 54.267 53.820 0.447 RESID 23 (N): CB 37.274 37.274 38.011 -0.737 RESID 23 (N): H 9.697 9.697 7.536 2.161 RESID 24 (G): CA 46.215 46.215 45.278 0.937 RESID 24 (G): H 8.451 8.451 8.235 0.216 RESID 25 (A): HA 5.070 5.070 4.542 0.528 RESID 25 (A): CB 22.146 22.146 21.055 1.091 RESID 25 (A): H 8.037 8.037 7.499 0.538 RESID 26 (C): HA 4.752 4.752 4.466 0.286 RESID 26 (C): CA 55.273 55.273 59.573 -4.300 RESID 26 (C): CB 40.496 40.496 25.926 14.570 RESID 26 (C): H 8.901 8.901 8.827 0.074 RESID 27 (D): HA 4.886 4.886 4.754 0.132 RESID 27 (D): CB 40.549 40.549 40.130 0.419 RESID 27 (D): H 9.766 9.766 8.048 1.718 RESID 28 (C): HA 4.762 4.762 4.543 0.219 RESID 28 (C): CA 53.834 53.834 57.836 -4.002 RESID 28 (C): CB 41.376 41.376 26.681 14.694 RESID 28 (C): H 9.651 9.651 8.204 1.447 N HA C CA CB H RESID 3 (K): ----- 0.205 ----- -0.209 0.452 -0.264 RESID 4 (C): ----- 0.992 ----- -4.469 18.951 0.419 RESID 5 (G): ----- ----- ----- 2.708 ----- 1.000 RESID 6 (L): ----- 0.034 ----- -1.336 -1.111 -1.322 RESID 7 (C): ----- -0.831 ----- -1.287 9.725 0.199 RESID 8 (R): ----- -0.014 ----- 1.567 -1.668 -0.082 RESID 9 (Y): ----- 0.423 ----- -3.179 -0.021 0.283 RESID 10 (R): ----- 0.100 ----- ----- -4.255 0.993 RESID 11 (C): ----- -0.437 ----- -4.087 13.368 -0.326 RESID 12 (C): ----- ----- ----- ----- 11.120 0.555 RESID 13 (S): ----- -0.430 ----- 1.708 -1.792 0.958 RESID 14 (G): ----- ----- ----- -0.286 ----- 0.342 RESID 15 (G): ----- ----- ----- -0.738 ----- -0.031 RESID 16 (C): ----- 0.472 ----- ----- 18.123 0.168 RESID 17 (S): ----- 0.049 ----- -0.114 -0.215 0.741 RESID 18 (S): ----- -0.025 ----- -0.831 2.096 -0.567 RESID 19 (G): ----- ----- ----- 0.087 ----- 0.607 RESID 20 (K): ----- 0.248 ----- -2.261 2.098 -0.077 RESID 21 (C): ----- 0.210 ----- -2.609 14.786 0.389 RESID 22 (V): ----- 0.293 ----- -1.533 2.816 0.494 RESID 23 (N): ----- -0.229 ----- 0.447 -0.737 2.161 RESID 24 (G): ----- ----- ----- 0.937 ----- 0.216 RESID 25 (A): ----- 0.528 ----- ----- 1.091 0.538 RESID 26 (C): ----- 0.286 ----- -4.300 14.570 0.074 RESID 27 (D): ----- 0.132 ----- ----- 0.419 1.718 RESID 28 (C): ----- 0.219 ----- -4.002 14.694 1.447 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 31 Average Difference: -0.133 +/- 0.381 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.279 ppm Count: 22 Average Difference: 1.068 +/- 2.060 ppm DATA CS_STAT_INFO CB RMS: 8.984 ppm Count: 22 Average Difference: -5.204 +/- 7.495 ppm DATA CS_STAT_INFO HN RMS: 0.815 ppm Count: 26 Average Difference: -0.409 +/- 0.719 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.902 -0.405 RESID 2 (P): CA 63.150 63.150 62.663 0.487 RESID 2 (P): CB 32.484 32.484 33.284 -0.800 RESID 3 (K): HA 4.334 4.334 4.145 0.189 RESID 3 (K): CA 56.331 56.331 56.118 0.213 RESID 3 (K): CB 33.376 33.376 32.870 0.506 RESID 3 (K): H 8.726 8.726 8.686 0.040 RESID 4 (C): HA 5.230 5.230 4.184 1.046 RESID 4 (C): CA 53.995 53.995 58.233 -4.238 RESID 4 (C): CB 45.331 45.331 26.169 19.162 RESID 4 (C): H 8.164 8.164 7.262 0.902 RESID 5 (G): CA 48.681 48.681 46.073 2.608 RESID 5 (G): H 9.544 9.544 8.717 0.827 RESID 6 (L): HA 4.704 4.704 4.605 0.099 RESID 6 (L): CA 52.646 52.646 54.503 -1.857 RESID 6 (L): CB 42.987 42.987 43.498 -0.511 RESID 6 (L): H 6.355 6.355 7.753 -1.398 RESID 7 (C): HA 4.077 4.077 5.157 -1.080 RESID 7 (C): CA 57.158 57.158 58.160 -1.002 RESID 7 (C): CB 38.748 38.748 29.640 9.108 RESID 7 (C): H 8.277 8.277 8.046 0.231 RESID 8 (R): HA 3.844 3.844 3.947 -0.103 RESID 8 (R): CA 59.504 59.504 57.558 1.946 RESID 8 (R): CB 27.840 27.840 28.442 -0.602 RESID 8 (R): H 9.053 9.053 9.192 -0.139 RESID 9 (Y): HA 4.762 4.762 4.322 0.440 RESID 9 (Y): CA 56.807 56.807 60.252 -3.445 RESID 9 (Y): CB 39.997 39.997 40.000 -0.003 RESID 9 (Y): H 8.548 8.548 8.309 0.239 RESID 10 (R): HA 4.819 4.819 4.519 0.300 RESID 10 (R): CB 30.284 30.284 32.423 -2.139 RESID 10 (R): H 8.678 8.678 7.800 0.878 RESID 11 (C): HA 4.384 4.384 4.845 -0.461 RESID 11 (C): CA 55.732 55.732 59.398 -3.666 RESID 11 (C): CB 40.017 40.017 27.021 12.996 RESID 11 (C): H 7.889 7.889 8.637 -0.748 RESID 12 (C): CB 39.225 39.225 27.302 11.923 RESID 12 (C): H 9.242 9.242 8.800 0.442 RESID 13 (S): HA 4.084 4.084 4.712 -0.628 RESID 13 (S): CA 59.982 59.982 58.603 1.379 RESID 13 (S): CB 61.752 61.752 63.919 -2.167 RESID 13 (S): H 9.390 9.390 8.234 1.156 RESID 14 (G): CA 44.893 44.893 44.860 0.033 RESID 14 (G): H 8.245 8.245 8.217 0.028 RESID 15 (G): CA 44.309 44.309 45.695 -1.386 RESID 15 (G): H 7.870 7.870 7.873 -0.003 RESID 16 (C): HA 4.865 4.865 4.331 0.534 RESID 16 (C): CB 46.306 46.306 27.804 18.502 RESID 16 (C): H 8.751 8.751 8.512 0.239 RESID 17 (S): HA 4.370 4.370 4.350 0.020 RESID 17 (S): CA 60.383 60.383 59.898 0.485 RESID 17 (S): CB 63.143 63.143 63.544 -0.401 RESID 17 (S): H 9.676 9.676 8.875 0.801 RESID 18 (S): HA 4.588 4.588 4.502 0.086 RESID 18 (S): CA 58.071 58.071 59.851 -1.780 RESID 18 (S): CB 65.980 65.980 63.778 2.202 RESID 18 (S): H 7.584 7.584 8.105 -0.521 RESID 19 (G): CA 45.178 45.178 45.075 0.103 RESID 19 (G): H 8.248 8.248 7.769 0.479 RESID 20 (K): HA 4.617 4.617 4.355 0.262 RESID 20 (K): CA 53.902 53.902 55.265 -1.363 RESID 20 (K): CB 35.978 35.978 33.544 2.434 RESID 20 (K): H 8.045 8.045 7.825 0.220 RESID 21 (C): HA 4.518 4.518 4.340 0.178 RESID 21 (C): CA 58.036 58.036 60.573 -2.537 RESID 21 (C): CB 40.579 40.579 26.417 14.162 RESID 21 (C): H 9.289 9.289 9.116 0.173 RESID 22 (V): HA 4.274 4.274 3.920 0.354 RESID 22 (V): CA 62.232 62.232 64.495 -2.263 RESID 22 (V): CB 34.834 34.834 32.396 2.438 RESID 22 (V): H 9.531 9.531 9.101 0.430 RESID 23 (N): HA 4.383 4.383 4.687 -0.304 RESID 23 (N): CA 54.267 54.267 53.735 0.532 RESID 23 (N): CB 37.274 37.274 38.814 -1.540 RESID 23 (N): H 9.697 9.697 7.997 1.700 RESID 24 (G): CA 46.215 46.215 45.204 1.011 RESID 24 (G): H 8.451 8.451 7.955 0.496 RESID 25 (A): HA 5.070 5.070 4.511 0.559 RESID 25 (A): CB 22.146 22.146 20.521 1.625 RESID 25 (A): H 8.037 8.037 7.519 0.518 RESID 26 (C): HA 4.752 4.752 4.480 0.272 RESID 26 (C): CA 55.273 55.273 59.486 -4.213 RESID 26 (C): CB 40.496 40.496 25.701 14.795 RESID 26 (C): H 8.901 8.901 8.645 0.256 RESID 27 (D): HA 4.886 4.886 4.788 0.098 RESID 27 (D): CB 40.549 40.549 40.758 -0.209 RESID 27 (D): H 9.766 9.766 8.257 1.509 RESID 28 (C): HA 4.762 4.762 4.459 0.303 RESID 28 (C): CA 53.834 53.834 58.179 -4.345 RESID 28 (C): CB 41.376 41.376 27.138 14.238 RESID 28 (C): H 9.651 9.651 8.172 1.479 N HA C CA CB H RESID 3 (K): ----- 0.189 ----- 0.213 0.506 0.040 RESID 4 (C): ----- 1.046 ----- -4.238 19.162 0.902 RESID 5 (G): ----- ----- ----- 2.608 ----- 0.827 RESID 6 (L): ----- 0.099 ----- -1.857 -0.511 -1.398 RESID 7 (C): ----- -1.080 ----- -1.002 9.108 0.231 RESID 8 (R): ----- -0.103 ----- 1.946 -0.602 -0.139 RESID 9 (Y): ----- 0.440 ----- -3.445 -0.003 0.239 RESID 10 (R): ----- 0.300 ----- ----- -2.139 0.878 RESID 11 (C): ----- -0.461 ----- -3.666 12.996 -0.748 RESID 12 (C): ----- ----- ----- ----- 11.923 0.442 RESID 13 (S): ----- -0.628 ----- 1.379 -2.167 1.156 RESID 14 (G): ----- ----- ----- 0.033 ----- 0.028 RESID 15 (G): ----- ----- ----- -1.386 ----- -0.003 RESID 16 (C): ----- 0.534 ----- ----- 18.502 0.239 RESID 17 (S): ----- 0.020 ----- 0.485 -0.401 0.801 RESID 18 (S): ----- 0.086 ----- -1.780 2.202 -0.521 RESID 19 (G): ----- ----- ----- 0.103 ----- 0.479 RESID 20 (K): ----- 0.262 ----- -1.363 2.434 0.220 RESID 21 (C): ----- 0.178 ----- -2.537 14.162 0.173 RESID 22 (V): ----- 0.354 ----- -2.263 2.438 0.430 RESID 23 (N): ----- -0.304 ----- 0.532 -1.540 1.700 RESID 24 (G): ----- ----- ----- 1.011 ----- 0.496 RESID 25 (A): ----- 0.559 ----- ----- 1.625 0.518 RESID 26 (C): ----- 0.272 ----- -4.213 14.795 0.256 RESID 27 (D): ----- 0.098 ----- ----- -0.209 1.509 RESID 28 (C): ----- 0.303 ----- -4.345 14.238 1.479 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.450 ppm Count: 31 Average Difference: -0.101 +/- 0.446 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.308 ppm Count: 22 Average Difference: 1.059 +/- 2.099 ppm DATA CS_STAT_INFO CB RMS: 8.940 ppm Count: 22 Average Difference: -5.260 +/- 7.399 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 26 Average Difference: -0.394 +/- 0.687 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.771 -0.274 RESID 2 (P): CA 63.150 63.150 62.492 0.658 RESID 2 (P): CB 32.484 32.484 32.799 -0.315 RESID 3 (K): HA 4.334 4.334 4.040 0.294 RESID 3 (K): CA 56.331 56.331 56.456 -0.124 RESID 3 (K): CB 33.376 33.376 32.534 0.842 RESID 3 (K): H 8.726 8.726 8.121 0.605 RESID 4 (C): HA 5.230 5.230 3.685 1.545 RESID 4 (C): CA 53.995 53.995 58.840 -4.845 RESID 4 (C): CB 45.331 45.331 26.362 18.969 RESID 4 (C): H 8.164 8.164 6.188 1.976 RESID 5 (G): CA 48.681 48.681 46.006 2.675 RESID 5 (G): H 9.544 9.544 8.693 0.851 RESID 6 (L): HA 4.704 4.704 4.668 0.036 RESID 6 (L): CA 52.646 52.646 54.853 -2.207 RESID 6 (L): CB 42.987 42.987 43.672 -0.685 RESID 6 (L): H 6.355 6.355 7.872 -1.517 RESID 7 (C): HA 4.077 4.077 5.187 -1.110 RESID 7 (C): CA 57.158 57.158 57.928 -0.770 RESID 7 (C): CB 38.748 38.748 29.235 9.514 RESID 7 (C): H 8.277 8.277 8.009 0.268 RESID 8 (R): HA 3.844 3.844 3.861 -0.017 RESID 8 (R): CA 59.504 59.504 57.801 1.703 RESID 8 (R): CB 27.840 27.840 29.426 -1.586 RESID 8 (R): H 9.053 9.053 9.187 -0.134 RESID 9 (Y): HA 4.762 4.762 4.315 0.447 RESID 9 (Y): CA 56.807 56.807 59.833 -3.026 RESID 9 (Y): CB 39.997 39.997 39.657 0.340 RESID 9 (Y): H 8.548 8.548 8.347 0.201 RESID 10 (R): HA 4.819 4.819 4.613 0.206 RESID 10 (R): CB 30.284 30.284 32.077 -1.793 RESID 10 (R): H 8.678 8.678 7.695 0.983 RESID 11 (C): HA 4.384 4.384 4.736 -0.352 RESID 11 (C): CA 55.732 55.732 60.443 -4.711 RESID 11 (C): CB 40.017 40.017 25.781 14.236 RESID 11 (C): H 7.889 7.889 8.568 -0.679 RESID 12 (C): CB 39.225 39.225 27.463 11.761 RESID 12 (C): H 9.242 9.242 8.982 0.260 RESID 13 (S): HA 4.084 4.084 4.512 -0.428 RESID 13 (S): CA 59.982 59.982 58.396 1.586 RESID 13 (S): CB 61.752 61.752 63.688 -1.936 RESID 13 (S): H 9.390 9.390 8.323 1.067 RESID 14 (G): CA 44.893 44.893 44.848 0.045 RESID 14 (G): H 8.245 8.245 8.122 0.123 RESID 15 (G): CA 44.309 44.309 45.461 -1.152 RESID 15 (G): H 7.870 7.870 7.946 -0.076 RESID 16 (C): HA 4.865 4.865 4.472 0.393 RESID 16 (C): CB 46.306 46.306 29.185 17.121 RESID 16 (C): H 8.751 8.751 8.712 0.039 RESID 17 (S): HA 4.370 4.370 4.457 -0.087 RESID 17 (S): CA 60.383 60.383 59.987 0.396 RESID 17 (S): CB 63.143 63.143 63.749 -0.606 RESID 17 (S): H 9.676 9.676 8.706 0.970 RESID 18 (S): HA 4.588 4.588 4.557 0.031 RESID 18 (S): CA 58.071 58.071 59.933 -1.862 RESID 18 (S): CB 65.980 65.980 63.817 2.163 RESID 18 (S): H 7.584 7.584 8.383 -0.799 RESID 19 (G): CA 45.178 45.178 45.246 -0.068 RESID 19 (G): H 8.248 8.248 7.770 0.478 RESID 20 (K): HA 4.617 4.617 4.347 0.270 RESID 20 (K): CA 53.902 53.902 55.369 -1.467 RESID 20 (K): CB 35.978 35.978 33.460 2.518 RESID 20 (K): H 8.045 8.045 7.876 0.169 RESID 21 (C): HA 4.518 4.518 4.326 0.192 RESID 21 (C): CA 58.036 58.036 60.728 -2.692 RESID 21 (C): CB 40.579 40.579 26.412 14.167 RESID 21 (C): H 9.289 9.289 8.956 0.333 RESID 22 (V): HA 4.274 4.274 3.921 0.353 RESID 22 (V): CA 62.232 62.232 64.390 -2.158 RESID 22 (V): CB 34.834 34.834 32.489 2.345 RESID 22 (V): H 9.531 9.531 9.137 0.394 RESID 23 (N): HA 4.383 4.383 4.694 -0.311 RESID 23 (N): CA 54.267 54.267 53.979 0.288 RESID 23 (N): CB 37.274 37.274 39.018 -1.744 RESID 23 (N): H 9.697 9.697 7.981 1.716 RESID 24 (G): CA 46.215 46.215 45.659 0.556 RESID 24 (G): H 8.451 8.451 7.985 0.466 RESID 25 (A): HA 5.070 5.070 4.580 0.490 RESID 25 (A): CB 22.146 22.146 21.068 1.078 RESID 25 (A): H 8.037 8.037 7.438 0.599 RESID 26 (C): HA 4.752 4.752 4.483 0.269 RESID 26 (C): CA 55.273 55.273 59.564 -4.291 RESID 26 (C): CB 40.496 40.496 25.864 14.632 RESID 26 (C): H 8.901 8.901 8.807 0.094 RESID 27 (D): HA 4.886 4.886 4.885 0.001 RESID 27 (D): CB 40.549 40.549 40.379 0.170 RESID 27 (D): H 9.766 9.766 8.185 1.581 RESID 28 (C): HA 4.762 4.762 4.342 0.420 RESID 28 (C): CA 53.834 53.834 58.797 -4.963 RESID 28 (C): CB 41.376 41.376 26.747 14.629 RESID 28 (C): H 9.651 9.651 8.080 1.571 N HA C CA CB H RESID 3 (K): ----- 0.294 ----- -0.124 0.842 0.605 RESID 4 (C): ----- 1.545 ----- -4.845 18.969 1.976 RESID 5 (G): ----- ----- ----- 2.675 ----- 0.851 RESID 6 (L): ----- 0.036 ----- -2.207 -0.685 -1.517 RESID 7 (C): ----- -1.110 ----- -0.770 9.514 0.268 RESID 8 (R): ----- -0.017 ----- 1.703 -1.586 -0.134 RESID 9 (Y): ----- 0.447 ----- -3.026 0.340 0.201 RESID 10 (R): ----- 0.206 ----- ----- -1.793 0.983 RESID 11 (C): ----- -0.352 ----- -4.711 14.236 -0.679 RESID 12 (C): ----- ----- ----- ----- 11.761 0.260 RESID 13 (S): ----- -0.428 ----- 1.586 -1.936 1.067 RESID 14 (G): ----- ----- ----- 0.045 ----- 0.123 RESID 15 (G): ----- ----- ----- -1.152 ----- -0.076 RESID 16 (C): ----- 0.393 ----- ----- 17.121 0.039 RESID 17 (S): ----- -0.087 ----- 0.396 -0.606 0.970 RESID 18 (S): ----- 0.031 ----- -1.862 2.163 -0.799 RESID 19 (G): ----- ----- ----- -0.068 ----- 0.478 RESID 20 (K): ----- 0.270 ----- -1.467 2.518 0.169 RESID 21 (C): ----- 0.192 ----- -2.692 14.167 0.333 RESID 22 (V): ----- 0.353 ----- -2.158 2.345 0.394 RESID 23 (N): ----- -0.311 ----- 0.288 -1.744 1.716 RESID 24 (G): ----- ----- ----- 0.556 ----- 0.466 RESID 25 (A): ----- 0.490 ----- ----- 1.078 0.599 RESID 26 (C): ----- 0.269 ----- -4.291 14.632 0.094 RESID 27 (D): ----- 0.001 ----- ----- 0.170 1.581 RESID 28 (C): ----- 0.420 ----- -4.963 14.629 1.571 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.491 ppm Count: 31 Average Difference: -0.143 +/- 0.477 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.484 ppm Count: 22 Average Difference: 1.201 +/- 2.225 ppm DATA CS_STAT_INFO CB RMS: 8.907 ppm Count: 22 Average Difference: -5.265 +/- 7.353 ppm DATA CS_STAT_INFO HN RMS: 0.892 ppm Count: 26 Average Difference: -0.444 +/- 0.789 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.771 -0.274 RESID 2 (P): CA 63.150 63.150 62.840 0.310 RESID 2 (P): CB 32.484 32.484 32.533 -0.049 RESID 3 (K): HA 4.334 4.334 4.186 0.148 RESID 3 (K): CA 56.331 56.331 56.612 -0.281 RESID 3 (K): CB 33.376 33.376 32.365 1.011 RESID 3 (K): H 8.726 8.726 8.626 0.100 RESID 4 (C): HA 5.230 5.230 4.240 0.990 RESID 4 (C): CA 53.995 53.995 59.052 -5.057 RESID 4 (C): CB 45.331 45.331 26.300 19.031 RESID 4 (C): H 8.164 8.164 7.465 0.699 RESID 5 (G): CA 48.681 48.681 45.959 2.722 RESID 5 (G): H 9.544 9.544 8.811 0.733 RESID 6 (L): HA 4.704 4.704 4.654 0.050 RESID 6 (L): CA 52.646 52.646 54.509 -1.863 RESID 6 (L): CB 42.987 42.987 43.652 -0.665 RESID 6 (L): H 6.355 6.355 7.736 -1.381 RESID 7 (C): HA 4.077 4.077 5.341 -1.264 RESID 7 (C): CA 57.158 57.158 57.909 -0.751 RESID 7 (C): CB 38.748 38.748 29.413 9.335 RESID 7 (C): H 8.277 8.277 8.097 0.180 RESID 8 (R): HA 3.844 3.844 3.857 -0.013 RESID 8 (R): CA 59.504 59.504 57.730 1.774 RESID 8 (R): CB 27.840 27.840 29.602 -1.762 RESID 8 (R): H 9.053 9.053 9.095 -0.042 RESID 9 (Y): HA 4.762 4.762 4.311 0.451 RESID 9 (Y): CA 56.807 56.807 60.292 -3.486 RESID 9 (Y): CB 39.997 39.997 40.231 -0.234 RESID 9 (Y): H 8.548 8.548 8.250 0.298 RESID 10 (R): HA 4.819 4.819 4.581 0.238 RESID 10 (R): CB 30.284 30.284 31.925 -1.641 RESID 10 (R): H 8.678 8.678 7.673 1.005 RESID 11 (C): HA 4.384 4.384 4.617 -0.233 RESID 11 (C): CA 55.732 55.732 60.514 -4.782 RESID 11 (C): CB 40.017 40.017 26.143 13.874 RESID 11 (C): H 7.889 7.889 8.535 -0.646 RESID 12 (C): CB 39.225 39.225 28.134 11.091 RESID 12 (C): H 9.242 9.242 8.661 0.581 RESID 13 (S): HA 4.084 4.084 4.510 -0.426 RESID 13 (S): CA 59.982 59.982 58.305 1.677 RESID 13 (S): CB 61.752 61.752 63.083 -1.331 RESID 13 (S): H 9.390 9.390 8.513 0.877 RESID 14 (G): CA 44.893 44.893 44.715 0.178 RESID 14 (G): H 8.245 8.245 8.011 0.234 RESID 15 (G): CA 44.309 44.309 45.264 -0.955 RESID 15 (G): H 7.870 7.870 7.940 -0.070 RESID 16 (C): HA 4.865 4.865 4.406 0.459 RESID 16 (C): CB 46.306 46.306 28.186 18.120 RESID 16 (C): H 8.751 8.751 8.546 0.204 RESID 17 (S): HA 4.370 4.370 4.411 -0.041 RESID 17 (S): CA 60.383 60.383 60.880 -0.497 RESID 17 (S): CB 63.143 63.143 63.700 -0.557 RESID 17 (S): H 9.676 9.676 8.782 0.894 RESID 18 (S): HA 4.588 4.588 4.559 0.029 RESID 18 (S): CA 58.071 58.071 59.413 -1.342 RESID 18 (S): CB 65.980 65.980 63.897 2.083 RESID 18 (S): H 7.584 7.584 7.977 -0.393 RESID 19 (G): CA 45.178 45.178 45.042 0.136 RESID 19 (G): H 8.248 8.248 7.681 0.567 RESID 20 (K): HA 4.617 4.617 4.339 0.278 RESID 20 (K): CA 53.902 53.902 56.263 -2.361 RESID 20 (K): CB 35.978 35.978 33.465 2.513 RESID 20 (K): H 8.045 8.045 7.994 0.051 RESID 21 (C): HA 4.518 4.518 4.339 0.179 RESID 21 (C): CA 58.036 58.036 60.634 -2.598 RESID 21 (C): CB 40.579 40.579 25.807 14.772 RESID 21 (C): H 9.289 9.289 8.897 0.392 RESID 22 (V): HA 4.274 4.274 3.877 0.397 RESID 22 (V): CA 62.232 62.232 63.697 -1.465 RESID 22 (V): CB 34.834 34.834 32.193 2.641 RESID 22 (V): H 9.531 9.531 8.999 0.532 RESID 23 (N): HA 4.383 4.383 4.633 -0.250 RESID 23 (N): CA 54.267 54.267 54.841 -0.574 RESID 23 (N): CB 37.274 37.274 37.250 0.024 RESID 23 (N): H 9.697 9.697 7.665 2.032 RESID 24 (G): CA 46.215 46.215 44.836 1.379 RESID 24 (G): H 8.451 8.451 8.284 0.167 RESID 25 (A): HA 5.070 5.070 4.457 0.614 RESID 25 (A): CB 22.146 22.146 20.718 1.428 RESID 25 (A): H 8.037 8.037 7.317 0.720 RESID 26 (C): HA 4.752 4.752 4.465 0.287 RESID 26 (C): CA 55.273 55.273 59.552 -4.279 RESID 26 (C): CB 40.496 40.496 25.729 14.767 RESID 26 (C): H 8.901 8.901 8.717 0.184 RESID 27 (D): HA 4.886 4.886 4.836 0.050 RESID 27 (D): CB 40.549 40.549 40.290 0.259 RESID 27 (D): H 9.766 9.766 8.072 1.694 RESID 28 (C): HA 4.762 4.762 4.368 0.394 RESID 28 (C): CA 53.834 53.834 58.917 -5.083 RESID 28 (C): CB 41.376 41.376 26.739 14.637 RESID 28 (C): H 9.651 9.651 8.042 1.609 N HA C CA CB H RESID 3 (K): ----- 0.148 ----- -0.281 1.011 0.100 RESID 4 (C): ----- 0.990 ----- -5.057 19.031 0.699 RESID 5 (G): ----- ----- ----- 2.722 ----- 0.733 RESID 6 (L): ----- 0.050 ----- -1.863 -0.665 -1.381 RESID 7 (C): ----- -1.264 ----- -0.751 9.335 0.180 RESID 8 (R): ----- -0.013 ----- 1.774 -1.762 -0.042 RESID 9 (Y): ----- 0.451 ----- -3.486 -0.234 0.298 RESID 10 (R): ----- 0.238 ----- ----- -1.641 1.005 RESID 11 (C): ----- -0.233 ----- -4.782 13.874 -0.646 RESID 12 (C): ----- ----- ----- ----- 11.091 0.581 RESID 13 (S): ----- -0.426 ----- 1.677 -1.331 0.877 RESID 14 (G): ----- ----- ----- 0.178 ----- 0.234 RESID 15 (G): ----- ----- ----- -0.955 ----- -0.070 RESID 16 (C): ----- 0.459 ----- ----- 18.120 0.204 RESID 17 (S): ----- -0.041 ----- -0.497 -0.557 0.894 RESID 18 (S): ----- 0.029 ----- -1.342 2.083 -0.393 RESID 19 (G): ----- ----- ----- 0.136 ----- 0.567 RESID 20 (K): ----- 0.278 ----- -2.361 2.513 0.051 RESID 21 (C): ----- 0.179 ----- -2.598 14.772 0.392 RESID 22 (V): ----- 0.397 ----- -1.465 2.641 0.532 RESID 23 (N): ----- -0.250 ----- -0.574 0.024 2.032 RESID 24 (G): ----- ----- ----- 1.379 ----- 0.167 RESID 25 (A): ----- 0.614 ----- ----- 1.428 0.720 RESID 26 (C): ----- 0.287 ----- -4.279 14.767 0.184 RESID 27 (D): ----- 0.050 ----- ----- 0.259 1.694 RESID 28 (C): ----- 0.394 ----- -5.083 14.637 1.609 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.456 ppm Count: 31 Average Difference: -0.132 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.541 ppm Count: 22 Average Difference: 1.236 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 8.977 ppm Count: 22 Average Difference: -5.425 +/- 7.321 ppm DATA CS_STAT_INFO HN RMS: 0.822 ppm Count: 26 Average Difference: -0.432 +/- 0.714 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.750 -0.253 RESID 2 (P): CA 63.150 63.150 62.779 0.371 RESID 2 (P): CB 32.484 32.484 32.429 0.055 RESID 3 (K): HA 4.334 4.334 4.235 0.099 RESID 3 (K): CA 56.331 56.331 56.640 -0.309 RESID 3 (K): CB 33.376 33.376 32.687 0.689 RESID 3 (K): H 8.726 8.726 8.815 -0.089 RESID 4 (C): HA 5.230 5.230 4.319 0.911 RESID 4 (C): CA 53.995 53.995 59.155 -5.160 RESID 4 (C): CB 45.331 45.331 26.694 18.637 RESID 4 (C): H 8.164 8.164 7.879 0.285 RESID 5 (G): CA 48.681 48.681 45.912 2.769 RESID 5 (G): H 9.544 9.544 8.804 0.740 RESID 6 (L): HA 4.704 4.704 4.628 0.076 RESID 6 (L): CA 52.646 52.646 54.318 -1.671 RESID 6 (L): CB 42.987 42.987 43.607 -0.620 RESID 6 (L): H 6.355 6.355 7.768 -1.413 RESID 7 (C): HA 4.077 4.077 5.222 -1.145 RESID 7 (C): CA 57.158 57.158 58.072 -0.914 RESID 7 (C): CB 38.748 38.748 29.278 9.470 RESID 7 (C): H 8.277 8.277 8.009 0.268 RESID 8 (R): HA 3.844 3.844 3.852 -0.008 RESID 8 (R): CA 59.504 59.504 57.271 2.233 RESID 8 (R): CB 27.840 27.840 28.913 -1.073 RESID 8 (R): H 9.053 9.053 9.163 -0.110 RESID 9 (Y): HA 4.762 4.762 4.357 0.405 RESID 9 (Y): CA 56.807 56.807 60.327 -3.520 RESID 9 (Y): CB 39.997 39.997 40.168 -0.171 RESID 9 (Y): H 8.548 8.548 8.141 0.407 RESID 10 (R): HA 4.819 4.819 4.607 0.212 RESID 10 (R): CB 30.284 30.284 31.727 -1.443 RESID 10 (R): H 8.678 8.678 7.669 1.009 RESID 11 (C): HA 4.384 4.384 4.578 -0.194 RESID 11 (C): CA 55.732 55.732 60.483 -4.751 RESID 11 (C): CB 40.017 40.017 26.173 13.844 RESID 11 (C): H 7.889 7.889 8.312 -0.423 RESID 12 (C): CB 39.225 39.225 27.737 11.488 RESID 12 (C): H 9.242 9.242 9.023 0.219 RESID 13 (S): HA 4.084 4.084 4.588 -0.504 RESID 13 (S): CA 59.982 59.982 57.876 2.106 RESID 13 (S): CB 61.752 61.752 63.185 -1.433 RESID 13 (S): H 9.390 9.390 8.457 0.933 RESID 14 (G): CA 44.893 44.893 45.065 -0.172 RESID 14 (G): H 8.245 8.245 7.972 0.273 RESID 15 (G): CA 44.309 44.309 44.812 -0.503 RESID 15 (G): H 7.870 7.870 7.890 -0.020 RESID 16 (C): HA 4.865 4.865 4.644 0.222 RESID 16 (C): CB 46.306 46.306 29.725 16.581 RESID 16 (C): H 8.751 8.751 8.660 0.091 RESID 17 (S): HA 4.370 4.370 4.368 0.002 RESID 17 (S): CA 60.383 60.383 60.164 0.219 RESID 17 (S): CB 63.143 63.143 63.557 -0.414 RESID 17 (S): H 9.676 9.676 9.006 0.670 RESID 18 (S): HA 4.588 4.588 4.486 0.102 RESID 18 (S): CA 58.071 58.071 60.082 -2.011 RESID 18 (S): CB 65.980 65.980 63.728 2.252 RESID 18 (S): H 7.584 7.584 8.093 -0.509 RESID 19 (G): CA 45.178 45.178 45.028 0.150 RESID 19 (G): H 8.248 8.248 7.647 0.601 RESID 20 (K): HA 4.617 4.617 4.369 0.248 RESID 20 (K): CA 53.902 53.902 55.374 -1.472 RESID 20 (K): CB 35.978 35.978 34.191 1.788 RESID 20 (K): H 8.045 8.045 8.030 0.015 RESID 21 (C): HA 4.518 4.518 4.360 0.158 RESID 21 (C): CA 58.036 58.036 60.347 -2.311 RESID 21 (C): CB 40.579 40.579 26.154 14.425 RESID 21 (C): H 9.289 9.289 9.140 0.149 RESID 22 (V): HA 4.274 4.274 3.948 0.326 RESID 22 (V): CA 62.232 62.232 64.544 -2.312 RESID 22 (V): CB 34.834 34.834 32.609 2.225 RESID 22 (V): H 9.531 9.531 9.151 0.380 RESID 23 (N): HA 4.383 4.383 4.668 -0.285 RESID 23 (N): CA 54.267 54.267 54.727 -0.460 RESID 23 (N): CB 37.274 37.274 37.883 -0.609 RESID 23 (N): H 9.697 9.697 7.996 1.701 RESID 24 (G): CA 46.215 46.215 44.442 1.773 RESID 24 (G): H 8.451 8.451 8.386 0.065 RESID 25 (A): HA 5.070 5.070 4.604 0.466 RESID 25 (A): CB 22.146 22.146 21.214 0.932 RESID 25 (A): H 8.037 8.037 7.535 0.502 RESID 26 (C): HA 4.752 4.752 4.463 0.289 RESID 26 (C): CA 55.273 55.273 59.686 -4.413 RESID 26 (C): CB 40.496 40.496 25.808 14.688 RESID 26 (C): H 8.901 8.901 8.890 0.011 RESID 27 (D): HA 4.886 4.886 4.855 0.031 RESID 27 (D): CB 40.549 40.549 40.484 0.065 RESID 27 (D): H 9.766 9.766 8.258 1.508 RESID 28 (C): HA 4.762 4.762 4.371 0.391 RESID 28 (C): CA 53.834 53.834 58.514 -4.680 RESID 28 (C): CB 41.376 41.376 26.160 15.216 RESID 28 (C): H 9.651 9.651 8.139 1.512 N HA C CA CB H RESID 3 (K): ----- 0.099 ----- -0.309 0.689 -0.089 RESID 4 (C): ----- 0.911 ----- -5.160 18.637 0.285 RESID 5 (G): ----- ----- ----- 2.769 ----- 0.740 RESID 6 (L): ----- 0.076 ----- -1.671 -0.620 -1.413 RESID 7 (C): ----- -1.145 ----- -0.914 9.470 0.268 RESID 8 (R): ----- -0.008 ----- 2.233 -1.073 -0.110 RESID 9 (Y): ----- 0.405 ----- -3.520 -0.171 0.407 RESID 10 (R): ----- 0.212 ----- ----- -1.443 1.009 RESID 11 (C): ----- -0.194 ----- -4.751 13.844 -0.423 RESID 12 (C): ----- ----- ----- ----- 11.488 0.219 RESID 13 (S): ----- -0.504 ----- 2.106 -1.433 0.933 RESID 14 (G): ----- ----- ----- -0.172 ----- 0.273 RESID 15 (G): ----- ----- ----- -0.503 ----- -0.020 RESID 16 (C): ----- 0.222 ----- ----- 16.581 0.091 RESID 17 (S): ----- 0.002 ----- 0.219 -0.414 0.670 RESID 18 (S): ----- 0.102 ----- -2.011 2.252 -0.509 RESID 19 (G): ----- ----- ----- 0.150 ----- 0.601 RESID 20 (K): ----- 0.248 ----- -1.472 1.788 0.015 RESID 21 (C): ----- 0.158 ----- -2.311 14.425 0.149 RESID 22 (V): ----- 0.326 ----- -2.312 2.225 0.380 RESID 23 (N): ----- -0.285 ----- -0.460 -0.609 1.701 RESID 24 (G): ----- ----- ----- 1.773 ----- 0.065 RESID 25 (A): ----- 0.466 ----- ----- 0.932 0.502 RESID 26 (C): ----- 0.289 ----- -4.413 14.688 0.011 RESID 27 (D): ----- 0.031 ----- ----- 0.065 1.508 RESID 28 (C): ----- 0.391 ----- -4.680 15.216 1.512 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.430 ppm Count: 31 Average Difference: -0.106 +/- 0.423 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.563 ppm Count: 22 Average Difference: 1.138 +/- 2.351 ppm DATA CS_STAT_INFO CB RMS: 8.821 ppm Count: 22 Average Difference: -5.300 +/- 7.217 ppm DATA CS_STAT_INFO HN RMS: 0.735 ppm Count: 26 Average Difference: -0.338 +/- 0.665 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.904 -0.407 RESID 2 (P): CA 63.150 63.150 62.590 0.560 RESID 2 (P): CB 32.484 32.484 33.471 -0.987 RESID 3 (K): HA 4.334 4.334 4.252 0.082 RESID 3 (K): CA 56.331 56.331 56.355 -0.024 RESID 3 (K): CB 33.376 33.376 33.176 0.200 RESID 3 (K): H 8.726 8.726 8.678 0.048 RESID 4 (C): HA 5.230 5.230 4.262 0.968 RESID 4 (C): CA 53.995 53.995 59.394 -5.399 RESID 4 (C): CB 45.331 45.331 26.491 18.840 RESID 4 (C): H 8.164 8.164 7.822 0.342 RESID 5 (G): CA 48.681 48.681 46.021 2.660 RESID 5 (G): H 9.544 9.544 8.907 0.637 RESID 6 (L): HA 4.704 4.704 4.660 0.044 RESID 6 (L): CA 52.646 52.646 54.407 -1.761 RESID 6 (L): CB 42.987 42.987 43.660 -0.673 RESID 6 (L): H 6.355 6.355 7.757 -1.402 RESID 7 (C): HA 4.077 4.077 5.203 -1.126 RESID 7 (C): CA 57.158 57.158 58.046 -0.888 RESID 7 (C): CB 38.748 38.748 28.436 10.312 RESID 7 (C): H 8.277 8.277 8.139 0.138 RESID 8 (R): HA 3.844 3.844 3.948 -0.104 RESID 8 (R): CA 59.504 59.504 57.213 2.291 RESID 8 (R): CB 27.840 27.840 28.836 -0.996 RESID 8 (R): H 9.053 9.053 9.054 -0.001 RESID 9 (Y): HA 4.762 4.762 4.370 0.392 RESID 9 (Y): CA 56.807 56.807 60.162 -3.355 RESID 9 (Y): CB 39.997 39.997 39.748 0.249 RESID 9 (Y): H 8.548 8.548 8.530 0.018 RESID 10 (R): HA 4.819 4.819 4.764 0.055 RESID 10 (R): CB 30.284 30.284 32.748 -2.463 RESID 10 (R): H 8.678 8.678 7.899 0.779 RESID 11 (C): HA 4.384 4.384 4.932 -0.548 RESID 11 (C): CA 55.732 55.732 59.397 -3.665 RESID 11 (C): CB 40.017 40.017 26.320 13.697 RESID 11 (C): H 7.889 7.889 8.708 -0.819 RESID 12 (C): CB 39.225 39.225 27.704 11.521 RESID 12 (C): H 9.242 9.242 8.818 0.424 RESID 13 (S): HA 4.084 4.084 4.476 -0.392 RESID 13 (S): CA 59.982 59.982 58.214 1.768 RESID 13 (S): CB 61.752 61.752 63.112 -1.360 RESID 13 (S): H 9.390 9.390 8.105 1.285 RESID 14 (G): CA 44.893 44.893 45.090 -0.197 RESID 14 (G): H 8.245 8.245 8.169 0.076 RESID 15 (G): CA 44.309 44.309 45.185 -0.876 RESID 15 (G): H 7.870 7.870 8.011 -0.141 RESID 16 (C): HA 4.865 4.865 4.396 0.469 RESID 16 (C): CB 46.306 46.306 28.005 18.301 RESID 16 (C): H 8.751 8.751 8.416 0.335 RESID 17 (S): HA 4.370 4.370 4.318 0.052 RESID 17 (S): CA 60.383 60.383 60.370 0.013 RESID 17 (S): CB 63.143 63.143 63.608 -0.465 RESID 17 (S): H 9.676 9.676 8.884 0.792 RESID 18 (S): HA 4.588 4.588 4.555 0.033 RESID 18 (S): CA 58.071 58.071 59.808 -1.737 RESID 18 (S): CB 65.980 65.980 63.980 2.000 RESID 18 (S): H 7.584 7.584 8.188 -0.604 RESID 19 (G): CA 45.178 45.178 44.750 0.428 RESID 19 (G): H 8.248 8.248 7.682 0.566 RESID 20 (K): HA 4.617 4.617 4.385 0.232 RESID 20 (K): CA 53.902 53.902 55.088 -1.186 RESID 20 (K): CB 35.978 35.978 33.512 2.466 RESID 20 (K): H 8.045 8.045 8.147 -0.102 RESID 21 (C): HA 4.518 4.518 4.263 0.255 RESID 21 (C): CA 58.036 58.036 60.968 -2.932 RESID 21 (C): CB 40.579 40.579 26.406 14.173 RESID 21 (C): H 9.289 9.289 8.924 0.365 RESID 22 (V): HA 4.274 4.274 3.917 0.357 RESID 22 (V): CA 62.232 62.232 64.876 -2.644 RESID 22 (V): CB 34.834 34.834 32.459 2.376 RESID 22 (V): H 9.531 9.531 9.106 0.425 RESID 23 (N): HA 4.383 4.383 4.719 -0.336 RESID 23 (N): CA 54.267 54.267 53.830 0.437 RESID 23 (N): CB 37.274 37.274 39.070 -1.796 RESID 23 (N): H 9.697 9.697 8.024 1.673 RESID 24 (G): CA 46.215 46.215 45.168 1.047 RESID 24 (G): H 8.451 8.451 7.936 0.515 RESID 25 (A): HA 5.070 5.070 4.548 0.522 RESID 25 (A): CB 22.146 22.146 20.472 1.674 RESID 25 (A): H 8.037 8.037 7.557 0.480 RESID 26 (C): HA 4.752 4.752 4.461 0.291 RESID 26 (C): CA 55.273 55.273 58.914 -3.641 RESID 26 (C): CB 40.496 40.496 25.163 15.333 RESID 26 (C): H 8.901 8.901 8.842 0.059 RESID 27 (D): HA 4.886 4.886 4.788 0.098 RESID 27 (D): CB 40.549 40.549 40.178 0.370 RESID 27 (D): H 9.766 9.766 8.127 1.639 RESID 28 (C): HA 4.762 4.762 4.368 0.394 RESID 28 (C): CA 53.834 53.834 58.843 -5.009 RESID 28 (C): CB 41.376 41.376 26.746 14.630 RESID 28 (C): H 9.651 9.651 7.966 1.685 N HA C CA CB H RESID 3 (K): ----- 0.082 ----- -0.024 0.200 0.048 RESID 4 (C): ----- 0.968 ----- -5.399 18.840 0.342 RESID 5 (G): ----- ----- ----- 2.660 ----- 0.637 RESID 6 (L): ----- 0.044 ----- -1.761 -0.673 -1.402 RESID 7 (C): ----- -1.126 ----- -0.888 10.312 0.138 RESID 8 (R): ----- -0.104 ----- 2.291 -0.996 -0.001 RESID 9 (Y): ----- 0.392 ----- -3.355 0.249 0.018 RESID 10 (R): ----- 0.055 ----- ----- -2.463 0.779 RESID 11 (C): ----- -0.548 ----- -3.665 13.697 -0.819 RESID 12 (C): ----- ----- ----- ----- 11.521 0.424 RESID 13 (S): ----- -0.392 ----- 1.768 -1.360 1.285 RESID 14 (G): ----- ----- ----- -0.197 ----- 0.076 RESID 15 (G): ----- ----- ----- -0.876 ----- -0.141 RESID 16 (C): ----- 0.469 ----- ----- 18.301 0.335 RESID 17 (S): ----- 0.052 ----- 0.013 -0.465 0.792 RESID 18 (S): ----- 0.033 ----- -1.737 2.000 -0.604 RESID 19 (G): ----- ----- ----- 0.428 ----- 0.566 RESID 20 (K): ----- 0.232 ----- -1.186 2.466 -0.102 RESID 21 (C): ----- 0.255 ----- -2.932 14.173 0.365 RESID 22 (V): ----- 0.357 ----- -2.644 2.376 0.425 RESID 23 (N): ----- -0.336 ----- 0.437 -1.796 1.673 RESID 24 (G): ----- ----- ----- 1.047 ----- 0.515 RESID 25 (A): ----- 0.522 ----- ----- 1.674 0.480 RESID 26 (C): ----- 0.291 ----- -3.641 15.333 0.059 RESID 27 (D): ----- 0.098 ----- ----- 0.370 1.639 RESID 28 (C): ----- 0.394 ----- -5.009 14.630 1.685 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.442 ppm Count: 31 Average Difference: -0.098 +/- 0.439 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.469 ppm Count: 22 Average Difference: 1.096 +/- 2.265 ppm DATA CS_STAT_INFO CB RMS: 9.043 ppm Count: 22 Average Difference: -5.336 +/- 7.473 ppm DATA CS_STAT_INFO HN RMS: 0.790 ppm Count: 26 Average Difference: -0.354 +/- 0.720 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (P): HA 4.497 4.497 4.688 -0.191 RESID 2 (P): CA 63.150 63.150 63.020 0.130 RESID 2 (P): CB 32.484 32.484 32.353 0.131 RESID 3 (K): HA 4.334 4.334 4.230 0.104 RESID 3 (K): CA 56.331 56.331 55.744 0.587 RESID 3 (K): CB 33.376 33.376 32.992 0.384 RESID 3 (K): H 8.726 8.726 9.033 -0.307 RESID 4 (C): HA 5.230 5.230 4.302 0.928 RESID 4 (C): CA 53.995 53.995 58.395 -4.400 RESID 4 (C): CB 45.331 45.331 26.115 19.216 RESID 4 (C): H 8.164 8.164 7.798 0.366 RESID 5 (G): CA 48.681 48.681 46.159 2.522 RESID 5 (G): H 9.544 9.544 8.767 0.777 RESID 6 (L): HA 4.704 4.704 4.549 0.155 RESID 6 (L): CA 52.646 52.646 54.349 -1.703 RESID 6 (L): CB 42.987 42.987 43.410 -0.423 RESID 6 (L): H 6.355 6.355 7.675 -1.320 RESID 7 (C): HA 4.077 4.077 5.085 -1.008 RESID 7 (C): CA 57.158 57.158 57.976 -0.818 RESID 7 (C): CB 38.748 38.748 29.139 9.609 RESID 7 (C): H 8.277 8.277 8.004 0.273 RESID 8 (R): HA 3.844 3.844 3.893 -0.049 RESID 8 (R): CA 59.504 59.504 57.871 1.633 RESID 8 (R): CB 27.840 27.840 29.446 -1.606 RESID 8 (R): H 9.053 9.053 9.104 -0.051 RESID 9 (Y): HA 4.762 4.762 4.419 0.343 RESID 9 (Y): CA 56.807 56.807 60.363 -3.556 RESID 9 (Y): CB 39.997 39.997 39.582 0.415 RESID 9 (Y): H 8.548 8.548 8.327 0.221 RESID 10 (R): HA 4.819 4.819 4.768 0.051 RESID 10 (R): CB 30.284 30.284 32.849 -2.565 RESID 10 (R): H 8.678 8.678 8.043 0.635 RESID 11 (C): HA 4.384 4.384 4.814 -0.430 RESID 11 (C): CA 55.732 55.732 59.714 -3.982 RESID 11 (C): CB 40.017 40.017 26.736 13.281 RESID 11 (C): H 7.889 7.889 8.643 -0.754 RESID 12 (C): CB 39.225 39.225 27.838 11.387 RESID 12 (C): H 9.242 9.242 8.728 0.514 RESID 13 (S): HA 4.084 4.084 4.486 -0.402 RESID 13 (S): CA 59.982 59.982 58.404 1.578 RESID 13 (S): CB 61.752 61.752 63.315 -1.563 RESID 13 (S): H 9.390 9.390 8.507 0.883 RESID 14 (G): CA 44.893 44.893 44.932 -0.039 RESID 14 (G): H 8.245 8.245 8.188 0.057 RESID 15 (G): CA 44.309 44.309 45.444 -1.135 RESID 15 (G): H 7.870 7.870 7.896 -0.026 RESID 16 (C): HA 4.865 4.865 4.308 0.557 RESID 16 (C): CB 46.306 46.306 28.035 18.271 RESID 16 (C): H 8.751 8.751 8.509 0.242 RESID 17 (S): HA 4.370 4.370 4.274 0.096 RESID 17 (S): CA 60.383 60.383 60.878 -0.495 RESID 17 (S): CB 63.143 63.143 63.512 -0.369 RESID 17 (S): H 9.676 9.676 8.805 0.871 RESID 18 (S): HA 4.588 4.588 4.617 -0.029 RESID 18 (S): CA 58.071 58.071 58.906 -0.835 RESID 18 (S): CB 65.980 65.980 64.155 1.825 RESID 18 (S): H 7.584 7.584 7.990 -0.406 RESID 19 (G): CA 45.178 45.178 45.209 -0.031 RESID 19 (G): H 8.248 8.248 8.001 0.247 RESID 20 (K): HA 4.617 4.617 4.348 0.269 RESID 20 (K): CA 53.902 53.902 56.396 -2.494 RESID 20 (K): CB 35.978 35.978 34.208 1.770 RESID 20 (K): H 8.045 8.045 7.909 0.136 RESID 21 (C): HA 4.518 4.518 4.315 0.203 RESID 21 (C): CA 58.036 58.036 60.575 -2.539 RESID 21 (C): CB 40.579 40.579 26.118 14.461 RESID 21 (C): H 9.289 9.289 9.070 0.219 RESID 22 (V): HA 4.274 4.274 3.900 0.374 RESID 22 (V): CA 62.232 62.232 64.547 -2.315 RESID 22 (V): CB 34.834 34.834 32.270 2.564 RESID 22 (V): H 9.531 9.531 9.078 0.453 RESID 23 (N): HA 4.383 4.383 4.674 -0.291 RESID 23 (N): CA 54.267 54.267 53.707 0.560 RESID 23 (N): CB 37.274 37.274 38.912 -1.638 RESID 23 (N): H 9.697 9.697 8.145 1.552 RESID 24 (G): CA 46.215 46.215 45.685 0.530 RESID 24 (G): H 8.451 8.451 7.920 0.531 RESID 25 (A): HA 5.070 5.070 4.515 0.555 RESID 25 (A): CB 22.146 22.146 21.073 1.073 RESID 25 (A): H 8.037 8.037 7.502 0.535 RESID 26 (C): HA 4.752 4.752 4.510 0.242 RESID 26 (C): CA 55.273 55.273 59.470 -4.197 RESID 26 (C): CB 40.496 40.496 26.065 14.431 RESID 26 (C): H 8.901 8.901 8.819 0.082 RESID 27 (D): HA 4.886 4.886 4.825 0.061 RESID 27 (D): CB 40.549 40.549 40.282 0.267 RESID 27 (D): H 9.766 9.766 8.206 1.560 RESID 28 (C): HA 4.762 4.762 4.425 0.337 RESID 28 (C): CA 53.834 53.834 58.290 -4.456 RESID 28 (C): CB 41.376 41.376 25.998 15.378 RESID 28 (C): H 9.651 9.651 8.135 1.516 N HA C CA CB H RESID 3 (K): ----- 0.104 ----- 0.587 0.384 -0.307 RESID 4 (C): ----- 0.928 ----- -4.400 19.216 0.366 RESID 5 (G): ----- ----- ----- 2.522 ----- 0.777 RESID 6 (L): ----- 0.155 ----- -1.703 -0.423 -1.320 RESID 7 (C): ----- -1.008 ----- -0.818 9.609 0.273 RESID 8 (R): ----- -0.049 ----- 1.633 -1.606 -0.051 RESID 9 (Y): ----- 0.343 ----- -3.556 0.415 0.221 RESID 10 (R): ----- 0.051 ----- ----- -2.565 0.635 RESID 11 (C): ----- -0.430 ----- -3.982 13.281 -0.754 RESID 12 (C): ----- ----- ----- ----- 11.387 0.514 RESID 13 (S): ----- -0.402 ----- 1.578 -1.563 0.883 RESID 14 (G): ----- ----- ----- -0.039 ----- 0.057 RESID 15 (G): ----- ----- ----- -1.135 ----- -0.026 RESID 16 (C): ----- 0.557 ----- ----- 18.271 0.242 RESID 17 (S): ----- 0.096 ----- -0.495 -0.369 0.871 RESID 18 (S): ----- -0.029 ----- -0.835 1.825 -0.406 RESID 19 (G): ----- ----- ----- -0.031 ----- 0.247 RESID 20 (K): ----- 0.269 ----- -2.494 1.770 0.136 RESID 21 (C): ----- 0.203 ----- -2.539 14.461 0.219 RESID 22 (V): ----- 0.374 ----- -2.315 2.564 0.453 RESID 23 (N): ----- -0.291 ----- 0.560 -1.638 1.552 RESID 24 (G): ----- ----- ----- 0.530 ----- 0.531 RESID 25 (A): ----- 0.555 ----- ----- 1.073 0.535 RESID 26 (C): ----- 0.242 ----- -4.197 14.431 0.082 RESID 27 (D): ----- 0.061 ----- ----- 0.267 1.560 RESID 28 (C): ----- 0.337 ----- -4.456 15.378 1.516 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 31 Average Difference: -0.124 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.351 ppm Count: 22 Average Difference: 1.157 +/- 2.095 ppm DATA CS_STAT_INFO CB RMS: 9.007 ppm Count: 22 Average Difference: -5.286 +/- 7.463 ppm DATA CS_STAT_INFO HN RMS: 0.727 ppm Count: 26 Average Difference: -0.339 +/- 0.656 ppm