For BMRB entry 25169: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 118.599 1.604 RESID 2 (R): HA 4.406 4.406 4.453 -0.047 RESID 2 (R): CA 55.314 55.314 54.005 1.309 RESID 2 (R): CB 32.045 32.045 32.912 -0.867 RESID 2 (R): H 8.729 8.729 8.144 0.585 RESID 3 (C): N 124.206 124.206 122.070 2.136 RESID 3 (C): HA 4.227 4.227 3.787 0.440 RESID 3 (C): CA 58.289 58.289 60.572 -2.283 RESID 3 (C): CB 42.127 42.127 26.228 15.899 RESID 3 (C): H 9.237 9.237 8.409 0.828 RESID 4 (C): N 129.560 129.560 126.638 2.922 RESID 4 (C): HA 4.796 4.796 4.708 0.088 RESID 4 (C): CB 40.190 40.190 28.808 11.382 RESID 4 (C): H 8.979 8.979 8.893 0.086 RESID 5 (L): N 123.287 123.287 122.321 0.966 RESID 5 (L): HA 4.368 4.368 4.645 -0.277 RESID 5 (L): CA 55.950 55.950 55.242 0.708 RESID 5 (L): CB 44.899 44.899 45.595 -0.696 RESID 5 (L): H 7.652 7.652 7.757 -0.105 RESID 6 (V): N 126.471 126.471 125.744 0.727 RESID 6 (V): HA 4.441 4.441 4.334 0.107 RESID 6 (V): CA 57.277 57.277 60.231 -2.954 RESID 6 (V): CB 34.170 34.170 33.692 0.478 RESID 6 (V): H 8.475 8.475 8.384 0.091 RESID 7 (M): N 125.079 125.079 125.409 -0.330 RESID 7 (M): HA 4.335 4.335 5.106 -0.771 RESID 7 (M): CA 54.526 54.526 52.705 1.821 RESID 7 (M): CB 34.112 34.112 33.285 0.827 RESID 7 (M): H 8.478 8.478 8.357 0.121 RESID 8 (P): HA 4.602 4.602 4.621 -0.019 RESID 8 (P): CA 61.549 61.549 64.346 -2.797 RESID 8 (P): CB 31.542 31.542 31.671 -0.129 RESID 9 (V): N 112.083 112.083 115.029 -2.946 RESID 9 (V): HA 4.420 4.420 4.420 0.000 RESID 9 (V): CA 60.032 60.032 57.410 2.622 RESID 9 (V): CB 32.492 32.492 32.728 -0.236 RESID 9 (V): H 6.646 6.646 7.344 -0.698 RESID 10 (P): HA 2.875 2.875 4.106 -1.231 RESID 10 (P): CA 61.584 61.584 61.069 0.515 RESID 10 (P): CB 30.139 30.139 30.495 -0.356 RESID 11 (P): HA 4.247 4.247 4.407 -0.160 RESID 11 (P): CA 63.725 63.725 62.267 1.458 RESID 11 (P): CB 32.597 32.597 32.857 -0.260 RESID 12 (F): N 123.347 123.347 119.487 3.860 RESID 12 (F): HA 4.227 4.227 4.701 -0.474 RESID 12 (F): CA 58.186 58.186 59.004 -0.818 RESID 12 (F): CB 35.143 35.143 38.593 -3.450 RESID 12 (F): H 9.193 9.193 8.234 0.959 RESID 13 (A): N 118.951 118.951 122.196 -3.245 RESID 13 (A): HA 4.154 4.154 4.258 -0.104 RESID 13 (A): CA 51.717 51.717 52.086 -0.368 RESID 13 (A): CB 19.667 19.667 19.560 0.107 RESID 13 (A): H 6.983 6.983 7.636 -0.653 RESID 14 (C): N 119.170 119.170 117.051 2.119 RESID 14 (C): HA 4.264 4.264 4.371 -0.107 RESID 14 (C): CA 58.350 58.350 59.936 -1.586 RESID 14 (C): CB 42.848 42.848 27.601 15.247 RESID 14 (C): H 8.719 8.719 8.331 0.388 RESID 15 (V): N 126.774 126.774 123.568 3.206 RESID 15 (V): HA 3.962 3.962 4.128 -0.166 RESID 15 (V): CA 62.738 62.738 63.818 -1.080 RESID 15 (V): CB 32.855 32.855 32.723 0.132 RESID 15 (V): H 8.837 8.837 8.986 -0.149 RESID 16 (K): N 120.776 120.776 120.076 0.700 RESID 16 (K): HA 4.368 4.368 4.671 -0.303 RESID 16 (K): CA 56.399 56.399 55.143 1.256 RESID 16 (K): CB 36.496 36.496 34.535 1.961 RESID 16 (K): H 7.315 7.315 7.481 -0.166 RESID 17 (F): N 127.566 127.566 124.623 2.943 RESID 17 (F): HA 4.751 4.751 4.624 0.127 RESID 17 (F): CB 39.778 39.778 40.170 -0.392 RESID 17 (F): H 9.192 9.192 8.660 0.532 RESID 18 (C): N 120.458 120.458 127.258 -6.800 RESID 18 (C): HA 4.725 4.725 4.582 0.143 RESID 18 (C): CB 39.572 39.572 27.137 12.435 RESID 18 (C): H 9.067 9.067 8.883 0.184 N HA C CA CB H RESID 3 (C): 2.136 0.440 ----- -2.283 15.899 0.828 RESID 4 (C): 2.922 0.088 ----- ----- 11.382 0.086 RESID 5 (L): 0.966 -0.277 ----- 0.708 -0.696 -0.105 RESID 6 (V): 0.727 0.107 ----- -2.954 0.478 0.091 RESID 7 (M): -0.330 -0.771 ----- 1.821 0.827 0.121 RESID 8 (P): ----- -0.019 ----- -2.797 -0.129 ----- RESID 9 (V): -2.946 0.000 ----- 2.622 -0.236 -0.698 RESID 10 (P): ----- -1.231 ----- 0.515 -0.356 ----- RESID 11 (P): ----- -0.160 ----- 1.458 -0.260 ----- RESID 12 (F): 3.860 -0.474 ----- -0.818 -3.450 0.959 RESID 13 (A): -3.245 -0.104 ----- -0.368 0.107 -0.653 RESID 14 (C): 2.119 -0.107 ----- -1.586 15.247 0.388 RESID 15 (V): 3.206 -0.166 ----- -1.080 0.132 -0.149 RESID 16 (K): 0.700 -0.303 ----- 1.256 1.961 -0.166 RESID 17 (F): 2.943 0.127 ----- ----- -0.392 0.532 RESID 18 (C): -6.800 0.143 ----- ----- 12.435 0.184 DATA CS_STAT_INFO N RMS: 2.946 ppm Count: 14 Average Difference: -0.562 +/- 3.001 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 17 Average Difference: 0.162 +/- 0.386 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.745 ppm Count: 14 Average Difference: 0.157 +/- 1.804 ppm DATA CS_STAT_INFO CB RMS: 6.807 ppm Count: 17 Average Difference: -3.064 +/- 6.266 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 14 Average Difference: -0.143 +/- 0.491 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 120.302 -0.099 RESID 2 (R): HA 4.406 4.406 4.974 -0.568 RESID 2 (R): CA 55.314 55.314 53.734 1.580 RESID 2 (R): CB 32.045 32.045 32.995 -0.950 RESID 2 (R): H 8.729 8.729 8.522 0.207 RESID 3 (C): N 124.206 124.206 121.557 2.649 RESID 3 (C): HA 4.227 4.227 3.932 0.295 RESID 3 (C): CA 58.289 58.289 60.630 -2.341 RESID 3 (C): CB 42.127 42.127 26.404 15.723 RESID 3 (C): H 9.237 9.237 8.868 0.369 RESID 4 (C): N 129.560 129.560 126.826 2.734 RESID 4 (C): HA 4.796 4.796 4.739 0.057 RESID 4 (C): CB 40.190 40.190 28.746 11.444 RESID 4 (C): H 8.979 8.979 8.776 0.203 RESID 5 (L): N 123.287 123.287 122.034 1.253 RESID 5 (L): HA 4.368 4.368 4.563 -0.195 RESID 5 (L): CA 55.950 55.950 55.413 0.537 RESID 5 (L): CB 44.899 44.899 45.437 -0.538 RESID 5 (L): H 7.652 7.652 7.583 0.069 RESID 6 (V): N 126.471 126.471 125.694 0.777 RESID 6 (V): HA 4.441 4.441 4.197 0.244 RESID 6 (V): CA 57.277 57.277 60.201 -2.924 RESID 6 (V): CB 34.170 34.170 33.566 0.604 RESID 6 (V): H 8.475 8.475 8.261 0.214 RESID 7 (M): N 125.079 125.079 125.274 -0.195 RESID 7 (M): HA 4.335 4.335 5.086 -0.751 RESID 7 (M): CA 54.526 54.526 52.699 1.827 RESID 7 (M): CB 34.112 34.112 33.287 0.825 RESID 7 (M): H 8.478 8.478 8.305 0.173 RESID 8 (P): HA 4.602 4.602 4.541 0.061 RESID 8 (P): CA 61.549 61.549 64.414 -2.865 RESID 8 (P): CB 31.542 31.542 31.641 -0.099 RESID 9 (V): N 112.083 112.083 115.517 -3.434 RESID 9 (V): HA 4.420 4.420 4.738 -0.318 RESID 9 (V): CA 60.032 60.032 57.319 2.713 RESID 9 (V): CB 32.492 32.492 32.598 -0.106 RESID 9 (V): H 6.646 6.646 7.413 -0.767 RESID 10 (P): HA 2.875 2.875 3.953 -1.078 RESID 10 (P): CA 61.584 61.584 61.122 0.462 RESID 10 (P): CB 30.139 30.139 30.410 -0.271 RESID 11 (P): HA 4.247 4.247 4.188 0.059 RESID 11 (P): CA 63.725 63.725 62.184 1.541 RESID 11 (P): CB 32.597 32.597 32.763 -0.166 RESID 12 (F): N 123.347 123.347 119.130 4.217 RESID 12 (F): HA 4.227 4.227 4.710 -0.483 RESID 12 (F): CA 58.186 58.186 58.451 -0.265 RESID 12 (F): CB 35.143 35.143 38.271 -3.128 RESID 12 (F): H 9.193 9.193 7.738 1.455 RESID 13 (A): N 118.951 118.951 122.127 -3.176 RESID 13 (A): HA 4.154 4.154 4.223 -0.069 RESID 13 (A): CA 51.717 51.717 52.037 -0.320 RESID 13 (A): CB 19.667 19.667 19.599 0.068 RESID 13 (A): H 6.983 6.983 7.587 -0.604 RESID 14 (C): N 119.170 119.170 117.028 2.142 RESID 14 (C): HA 4.264 4.264 4.172 0.092 RESID 14 (C): CA 58.350 58.350 59.406 -1.056 RESID 14 (C): CB 42.848 42.848 27.029 15.819 RESID 14 (C): H 8.719 8.719 8.228 0.491 RESID 15 (V): N 126.774 126.774 123.522 3.252 RESID 15 (V): HA 3.962 3.962 4.128 -0.166 RESID 15 (V): CA 62.738 62.738 63.684 -0.946 RESID 15 (V): CB 32.855 32.855 32.498 0.357 RESID 15 (V): H 8.837 8.837 8.725 0.112 RESID 16 (K): N 120.776 120.776 119.991 0.785 RESID 16 (K): HA 4.368 4.368 4.562 -0.194 RESID 16 (K): CA 56.399 56.399 55.021 1.378 RESID 16 (K): CB 36.496 36.496 34.449 2.047 RESID 16 (K): H 7.315 7.315 7.261 0.054 RESID 17 (F): N 127.566 127.566 124.495 3.071 RESID 17 (F): HA 4.751 4.751 4.838 -0.087 RESID 17 (F): CB 39.778 39.778 40.553 -0.776 RESID 17 (F): H 9.192 9.192 8.515 0.677 RESID 18 (C): N 120.458 120.458 125.701 -5.243 RESID 18 (C): HA 4.725 4.725 4.703 0.022 RESID 18 (C): CB 39.572 39.572 27.230 12.342 RESID 18 (C): H 9.067 9.067 9.168 -0.101 N HA C CA CB H RESID 3 (C): 2.649 0.295 ----- -2.341 15.723 0.369 RESID 4 (C): 2.734 0.057 ----- ----- 11.444 0.203 RESID 5 (L): 1.253 -0.195 ----- 0.537 -0.538 0.069 RESID 6 (V): 0.777 0.244 ----- -2.924 0.604 0.214 RESID 7 (M): -0.195 -0.751 ----- 1.827 0.825 0.173 RESID 8 (P): ----- 0.061 ----- -2.865 -0.099 ----- RESID 9 (V): -3.434 -0.318 ----- 2.713 -0.106 -0.767 RESID 10 (P): ----- -1.078 ----- 0.462 -0.271 ----- RESID 11 (P): ----- 0.059 ----- 1.541 -0.166 ----- RESID 12 (F): 4.217 -0.483 ----- -0.265 -3.128 1.455 RESID 13 (A): -3.176 -0.069 ----- -0.320 0.068 -0.604 RESID 14 (C): 2.142 0.092 ----- -1.056 15.819 0.491 RESID 15 (V): 3.252 -0.166 ----- -0.946 0.357 0.112 RESID 16 (K): 0.785 -0.194 ----- 1.378 2.047 0.054 RESID 17 (F): 3.071 -0.087 ----- ----- -0.776 0.677 RESID 18 (C): -5.243 0.022 ----- ----- 12.342 -0.101 DATA CS_STAT_INFO N RMS: 2.791 ppm Count: 14 Average Difference: -0.624 +/- 2.823 ppm DATA CS_STAT_INFO HA RMS: 0.396 ppm Count: 17 Average Difference: 0.181 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 14 Average Difference: 0.048 +/- 1.805 ppm DATA CS_STAT_INFO CB RMS: 6.850 ppm Count: 17 Average Difference: -3.129 +/- 6.282 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 14 Average Difference: -0.182 +/- 0.528 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 119.861 0.342 RESID 2 (R): HA 4.406 4.406 4.999 -0.593 RESID 2 (R): CA 55.314 55.314 53.646 1.668 RESID 2 (R): CB 32.045 32.045 32.975 -0.930 RESID 2 (R): H 8.729 8.729 8.534 0.195 RESID 3 (C): N 124.206 124.206 120.601 3.605 RESID 3 (C): HA 4.227 4.227 3.955 0.272 RESID 3 (C): CA 58.289 58.289 60.298 -2.009 RESID 3 (C): CB 42.127 42.127 26.526 15.601 RESID 3 (C): H 9.237 9.237 8.799 0.438 RESID 4 (C): N 129.560 129.560 126.261 3.299 RESID 4 (C): HA 4.796 4.796 4.743 0.053 RESID 4 (C): CB 40.190 40.190 28.956 11.234 RESID 4 (C): H 8.979 8.979 8.742 0.237 RESID 5 (L): N 123.287 123.287 122.384 0.903 RESID 5 (L): HA 4.368 4.368 4.583 -0.215 RESID 5 (L): CA 55.950 55.950 55.177 0.773 RESID 5 (L): CB 44.899 44.899 45.369 -0.470 RESID 5 (L): H 7.652 7.652 7.582 0.070 RESID 6 (V): N 126.471 126.471 125.713 0.758 RESID 6 (V): HA 4.441 4.441 4.193 0.248 RESID 6 (V): CA 57.277 57.277 60.231 -2.954 RESID 6 (V): CB 34.170 34.170 33.551 0.619 RESID 6 (V): H 8.475 8.475 8.298 0.177 RESID 7 (M): N 125.079 125.079 125.369 -0.290 RESID 7 (M): HA 4.335 4.335 5.071 -0.736 RESID 7 (M): CA 54.526 54.526 52.670 1.856 RESID 7 (M): CB 34.112 34.112 33.247 0.865 RESID 7 (M): H 8.478 8.478 8.290 0.188 RESID 8 (P): HA 4.602 4.602 4.614 -0.012 RESID 8 (P): CA 61.549 61.549 64.458 -2.909 RESID 8 (P): CB 31.542 31.542 31.647 -0.105 RESID 9 (V): N 112.083 112.083 114.633 -2.550 RESID 9 (V): HA 4.420 4.420 4.426 -0.006 RESID 9 (V): CA 60.032 60.032 57.569 2.463 RESID 9 (V): CB 32.492 32.492 32.842 -0.350 RESID 9 (V): H 6.646 6.646 7.227 -0.581 RESID 10 (P): HA 2.875 2.875 4.092 -1.217 RESID 10 (P): CA 61.584 61.584 61.267 0.317 RESID 10 (P): CB 30.139 30.139 30.509 -0.370 RESID 11 (P): HA 4.247 4.247 4.409 -0.162 RESID 11 (P): CA 63.725 63.725 62.268 1.457 RESID 11 (P): CB 32.597 32.597 32.864 -0.267 RESID 12 (F): N 123.347 123.347 119.475 3.872 RESID 12 (F): HA 4.227 4.227 4.685 -0.458 RESID 12 (F): CA 58.186 58.186 58.985 -0.799 RESID 12 (F): CB 35.143 35.143 38.583 -3.439 RESID 12 (F): H 9.193 9.193 8.231 0.962 RESID 13 (A): N 118.951 118.951 122.170 -3.219 RESID 13 (A): HA 4.154 4.154 4.241 -0.087 RESID 13 (A): CA 51.717 51.717 52.065 -0.348 RESID 13 (A): CB 19.667 19.667 19.581 0.086 RESID 13 (A): H 6.983 6.983 7.631 -0.648 RESID 14 (C): N 119.170 119.170 116.944 2.226 RESID 14 (C): HA 4.264 4.264 4.173 0.091 RESID 14 (C): CA 58.350 58.350 59.630 -1.280 RESID 14 (C): CB 42.848 42.848 26.742 16.106 RESID 14 (C): H 8.719 8.719 8.274 0.445 RESID 15 (V): N 126.774 126.774 123.607 3.167 RESID 15 (V): HA 3.962 3.962 4.080 -0.118 RESID 15 (V): CA 62.738 62.738 63.968 -1.230 RESID 15 (V): CB 32.855 32.855 32.721 0.133 RESID 15 (V): H 8.837 8.837 8.762 0.075 RESID 16 (K): N 120.776 120.776 120.613 0.163 RESID 16 (K): HA 4.368 4.368 4.545 -0.177 RESID 16 (K): CA 56.399 56.399 55.044 1.355 RESID 16 (K): CB 36.496 36.496 34.427 2.069 RESID 16 (K): H 7.315 7.315 7.206 0.109 RESID 17 (F): N 127.566 127.566 123.722 3.844 RESID 17 (F): HA 4.751 4.751 4.786 -0.035 RESID 17 (F): CB 39.778 39.778 40.213 -0.435 RESID 17 (F): H 9.192 9.192 8.599 0.593 RESID 18 (C): N 120.458 120.458 126.830 -6.372 RESID 18 (C): HA 4.725 4.725 4.727 -0.002 RESID 18 (C): CB 39.572 39.572 27.951 11.621 RESID 18 (C): H 9.067 9.067 9.073 -0.006 N HA C CA CB H RESID 3 (C): 3.605 0.272 ----- -2.009 15.601 0.438 RESID 4 (C): 3.299 0.053 ----- ----- 11.234 0.237 RESID 5 (L): 0.903 -0.215 ----- 0.773 -0.470 0.070 RESID 6 (V): 0.758 0.248 ----- -2.954 0.619 0.177 RESID 7 (M): -0.290 -0.736 ----- 1.856 0.865 0.188 RESID 8 (P): ----- -0.012 ----- -2.909 -0.105 ----- RESID 9 (V): -2.550 -0.006 ----- 2.463 -0.350 -0.581 RESID 10 (P): ----- -1.217 ----- 0.317 -0.370 ----- RESID 11 (P): ----- -0.162 ----- 1.457 -0.267 ----- RESID 12 (F): 3.872 -0.458 ----- -0.799 -3.439 0.962 RESID 13 (A): -3.219 -0.087 ----- -0.348 0.086 -0.648 RESID 14 (C): 2.226 0.091 ----- -1.280 16.106 0.445 RESID 15 (V): 3.167 -0.118 ----- -1.230 0.133 0.075 RESID 16 (K): 0.163 -0.177 ----- 1.355 2.069 0.109 RESID 17 (F): 3.844 -0.035 ----- ----- -0.435 0.593 RESID 18 (C): -6.372 -0.002 ----- ----- 11.621 -0.006 DATA CS_STAT_INFO N RMS: 3.020 ppm Count: 14 Average Difference: -0.696 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 17 Average Difference: 0.185 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.734 ppm Count: 14 Average Difference: 0.117 +/- 1.795 ppm DATA CS_STAT_INFO CB RMS: 6.786 ppm Count: 17 Average Difference: -3.057 +/- 6.245 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 14 Average Difference: -0.161 +/- 0.415 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 121.441 -1.238 RESID 2 (R): HA 4.406 4.406 4.968 -0.562 RESID 2 (R): CA 55.314 55.314 54.845 0.469 RESID 2 (R): CB 32.045 32.045 32.613 -0.568 RESID 2 (R): H 8.729 8.729 8.512 0.216 RESID 3 (C): N 124.206 124.206 123.061 1.145 RESID 3 (C): HA 4.227 4.227 3.717 0.510 RESID 3 (C): CA 58.289 58.289 60.729 -2.440 RESID 3 (C): CB 42.127 42.127 26.183 15.944 RESID 3 (C): H 9.237 9.237 9.044 0.193 RESID 4 (C): N 129.560 129.560 126.389 3.171 RESID 4 (C): HA 4.796 4.796 4.731 0.065 RESID 4 (C): CB 40.190 40.190 28.927 11.263 RESID 4 (C): H 8.979 8.979 8.689 0.290 RESID 5 (L): N 123.287 123.287 121.881 1.406 RESID 5 (L): HA 4.368 4.368 4.596 -0.228 RESID 5 (L): CA 55.950 55.950 54.940 1.010 RESID 5 (L): CB 44.899 44.899 45.477 -0.578 RESID 5 (L): H 7.652 7.652 7.550 0.102 RESID 6 (V): N 126.471 126.471 124.585 1.886 RESID 6 (V): HA 4.441 4.441 4.175 0.266 RESID 6 (V): CA 57.277 57.277 60.847 -3.570 RESID 6 (V): CB 34.170 34.170 34.028 0.142 RESID 6 (V): H 8.475 8.475 8.243 0.232 RESID 7 (M): N 125.079 125.079 125.088 -0.009 RESID 7 (M): HA 4.335 4.335 5.097 -0.762 RESID 7 (M): CA 54.526 54.526 52.499 2.027 RESID 7 (M): CB 34.112 34.112 33.688 0.424 RESID 7 (M): H 8.478 8.478 8.333 0.145 RESID 8 (P): HA 4.602 4.602 4.590 0.012 RESID 8 (P): CA 61.549 61.549 64.161 -2.612 RESID 8 (P): CB 31.542 31.542 31.616 -0.074 RESID 9 (V): N 112.083 112.083 114.059 -1.976 RESID 9 (V): HA 4.420 4.420 4.460 -0.040 RESID 9 (V): CA 60.032 60.032 57.951 2.081 RESID 9 (V): CB 32.492 32.492 32.899 -0.407 RESID 9 (V): H 6.646 6.646 7.305 -0.659 RESID 10 (P): HA 2.875 2.875 4.100 -1.225 RESID 10 (P): CA 61.584 61.584 61.121 0.463 RESID 10 (P): CB 30.139 30.139 30.500 -0.361 RESID 11 (P): HA 4.247 4.247 4.409 -0.162 RESID 11 (P): CA 63.725 63.725 62.267 1.458 RESID 11 (P): CB 32.597 32.597 32.862 -0.265 RESID 12 (F): N 123.347 123.347 119.498 3.849 RESID 12 (F): HA 4.227 4.227 4.682 -0.455 RESID 12 (F): CA 58.186 58.186 58.998 -0.812 RESID 12 (F): CB 35.143 35.143 38.581 -3.438 RESID 12 (F): H 9.193 9.193 8.231 0.962 RESID 13 (A): N 118.951 118.951 122.166 -3.215 RESID 13 (A): HA 4.154 4.154 4.237 -0.083 RESID 13 (A): CA 51.717 51.717 52.063 -0.346 RESID 13 (A): CB 19.667 19.667 19.577 0.090 RESID 13 (A): H 6.983 6.983 7.629 -0.646 RESID 14 (C): N 119.170 119.170 116.996 2.174 RESID 14 (C): HA 4.264 4.264 4.166 0.098 RESID 14 (C): CA 58.350 58.350 59.529 -1.179 RESID 14 (C): CB 42.848 42.848 26.946 15.902 RESID 14 (C): H 8.719 8.719 8.252 0.467 RESID 15 (V): N 126.774 126.774 123.788 2.986 RESID 15 (V): HA 3.962 3.962 4.148 -0.186 RESID 15 (V): CA 62.738 62.738 63.392 -0.655 RESID 15 (V): CB 32.855 32.855 32.483 0.372 RESID 15 (V): H 8.837 8.837 8.764 0.073 RESID 16 (K): N 120.776 120.776 119.711 1.065 RESID 16 (K): HA 4.368 4.368 4.587 -0.219 RESID 16 (K): CA 56.399 56.399 54.756 1.643 RESID 16 (K): CB 36.496 36.496 34.582 1.914 RESID 16 (K): H 7.315 7.315 7.248 0.067 RESID 17 (F): N 127.566 127.566 122.673 4.893 RESID 17 (F): HA 4.751 4.751 4.650 0.101 RESID 17 (F): CB 39.778 39.778 40.567 -0.789 RESID 17 (F): H 9.192 9.192 8.639 0.553 RESID 18 (C): N 120.458 120.458 125.354 -4.896 RESID 18 (C): HA 4.725 4.725 4.717 0.008 RESID 18 (C): CB 39.572 39.572 27.143 12.429 RESID 18 (C): H 9.067 9.067 9.203 -0.136 N HA C CA CB H RESID 3 (C): 1.145 0.510 ----- -2.440 15.944 0.193 RESID 4 (C): 3.171 0.065 ----- ----- 11.263 0.290 RESID 5 (L): 1.406 -0.228 ----- 1.010 -0.578 0.102 RESID 6 (V): 1.886 0.266 ----- -3.570 0.142 0.232 RESID 7 (M): -0.009 -0.762 ----- 2.027 0.424 0.145 RESID 8 (P): ----- 0.012 ----- -2.612 -0.074 ----- RESID 9 (V): -1.976 -0.040 ----- 2.081 -0.407 -0.659 RESID 10 (P): ----- -1.225 ----- 0.463 -0.361 ----- RESID 11 (P): ----- -0.162 ----- 1.458 -0.265 ----- RESID 12 (F): 3.849 -0.455 ----- -0.812 -3.438 0.962 RESID 13 (A): -3.215 -0.083 ----- -0.346 0.090 -0.646 RESID 14 (C): 2.174 0.098 ----- -1.179 15.902 0.467 RESID 15 (V): 2.986 -0.186 ----- -0.655 0.372 0.073 RESID 16 (K): 1.065 -0.219 ----- 1.643 1.914 0.067 RESID 17 (F): 4.893 0.101 ----- ----- -0.789 0.553 RESID 18 (C): -4.896 0.008 ----- ----- 12.429 -0.136 DATA CS_STAT_INFO N RMS: 2.805 ppm Count: 14 Average Difference: -0.803 +/- 2.789 ppm DATA CS_STAT_INFO HA RMS: 0.429 ppm Count: 17 Average Difference: 0.168 +/- 0.407 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.749 ppm Count: 14 Average Difference: 0.176 +/- 1.806 ppm DATA CS_STAT_INFO CB RMS: 6.885 ppm Count: 17 Average Difference: -3.059 +/- 6.358 ppm DATA CS_STAT_INFO HN RMS: 0.429 ppm Count: 14 Average Difference: -0.133 +/- 0.424 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 120.293 -0.090 RESID 2 (R): HA 4.406 4.406 4.967 -0.561 RESID 2 (R): CA 55.314 55.314 54.751 0.563 RESID 2 (R): CB 32.045 32.045 31.843 0.202 RESID 2 (R): H 8.729 8.729 8.452 0.277 RESID 3 (C): N 124.206 124.206 123.962 0.244 RESID 3 (C): HA 4.227 4.227 3.629 0.598 RESID 3 (C): CA 58.289 58.289 60.726 -2.437 RESID 3 (C): CB 42.127 42.127 25.965 16.163 RESID 3 (C): H 9.237 9.237 9.078 0.159 RESID 4 (C): N 129.560 129.560 126.667 2.893 RESID 4 (C): HA 4.796 4.796 4.700 0.096 RESID 4 (C): CB 40.190 40.190 28.778 11.412 RESID 4 (C): H 8.979 8.979 8.732 0.247 RESID 5 (L): N 123.287 123.287 121.782 1.505 RESID 5 (L): HA 4.368 4.368 4.619 -0.251 RESID 5 (L): CA 55.950 55.950 55.295 0.654 RESID 5 (L): CB 44.899 44.899 45.373 -0.474 RESID 5 (L): H 7.652 7.652 7.529 0.123 RESID 6 (V): N 126.471 126.471 125.540 0.931 RESID 6 (V): HA 4.441 4.441 4.215 0.226 RESID 6 (V): CA 57.277 57.277 60.619 -3.342 RESID 6 (V): CB 34.170 34.170 34.054 0.116 RESID 6 (V): H 8.475 8.475 8.235 0.240 RESID 7 (M): N 125.079 125.079 125.060 0.019 RESID 7 (M): HA 4.335 4.335 5.098 -0.763 RESID 7 (M): CA 54.526 54.526 52.503 2.023 RESID 7 (M): CB 34.112 34.112 33.675 0.437 RESID 7 (M): H 8.478 8.478 8.340 0.138 RESID 8 (P): HA 4.602 4.602 4.614 -0.012 RESID 8 (P): CA 61.549 61.549 64.475 -2.926 RESID 8 (P): CB 31.542 31.542 31.653 -0.111 RESID 9 (V): N 112.083 112.083 114.764 -2.681 RESID 9 (V): HA 4.420 4.420 4.418 0.002 RESID 9 (V): CA 60.032 60.032 57.443 2.589 RESID 9 (V): CB 32.492 32.492 32.782 -0.290 RESID 9 (V): H 6.646 6.646 7.230 -0.584 RESID 10 (P): HA 2.875 2.875 4.095 -1.220 RESID 10 (P): CA 61.584 61.584 61.260 0.324 RESID 10 (P): CB 30.139 30.139 30.505 -0.366 RESID 11 (P): HA 4.247 4.247 4.408 -0.161 RESID 11 (P): CA 63.725 63.725 62.269 1.456 RESID 11 (P): CB 32.597 32.597 32.862 -0.265 RESID 12 (F): N 123.347 123.347 119.485 3.862 RESID 12 (F): HA 4.227 4.227 4.684 -0.457 RESID 12 (F): CA 58.186 58.186 58.993 -0.807 RESID 12 (F): CB 35.143 35.143 38.582 -3.439 RESID 12 (F): H 9.193 9.193 8.229 0.964 RESID 13 (A): N 118.951 118.951 122.173 -3.222 RESID 13 (A): HA 4.154 4.154 4.239 -0.085 RESID 13 (A): CA 51.717 51.717 52.070 -0.353 RESID 13 (A): CB 19.667 19.667 19.578 0.089 RESID 13 (A): H 6.983 6.983 7.631 -0.648 RESID 14 (C): N 119.170 119.170 117.005 2.165 RESID 14 (C): HA 4.264 4.264 4.172 0.092 RESID 14 (C): CA 58.350 58.350 59.694 -1.344 RESID 14 (C): CB 42.848 42.848 26.871 15.977 RESID 14 (C): H 8.719 8.719 8.261 0.458 RESID 15 (V): N 126.774 126.774 123.695 3.079 RESID 15 (V): HA 3.962 3.962 4.060 -0.098 RESID 15 (V): CA 62.738 62.738 63.849 -1.111 RESID 15 (V): CB 32.855 32.855 32.606 0.249 RESID 15 (V): H 8.837 8.837 8.775 0.062 RESID 16 (K): N 120.776 120.776 119.841 0.935 RESID 16 (K): HA 4.368 4.368 4.612 -0.244 RESID 16 (K): CA 56.399 56.399 55.067 1.332 RESID 16 (K): CB 36.496 36.496 34.407 2.089 RESID 16 (K): H 7.315 7.315 7.272 0.043 RESID 17 (F): N 127.566 127.566 123.447 4.119 RESID 17 (F): HA 4.751 4.751 4.815 -0.064 RESID 17 (F): CB 39.778 39.778 40.885 -1.107 RESID 17 (F): H 9.192 9.192 8.517 0.675 RESID 18 (C): N 120.458 120.458 126.196 -5.738 RESID 18 (C): HA 4.725 4.725 4.678 0.047 RESID 18 (C): CB 39.572 39.572 27.989 11.583 RESID 18 (C): H 9.067 9.067 9.123 -0.056 N HA C CA CB H RESID 3 (C): 0.244 0.598 ----- -2.437 16.163 0.159 RESID 4 (C): 2.893 0.096 ----- ----- 11.412 0.247 RESID 5 (L): 1.505 -0.251 ----- 0.654 -0.474 0.123 RESID 6 (V): 0.931 0.226 ----- -3.342 0.116 0.240 RESID 7 (M): 0.019 -0.763 ----- 2.023 0.437 0.138 RESID 8 (P): ----- -0.012 ----- -2.926 -0.111 ----- RESID 9 (V): -2.681 0.002 ----- 2.589 -0.290 -0.584 RESID 10 (P): ----- -1.220 ----- 0.324 -0.366 ----- RESID 11 (P): ----- -0.161 ----- 1.456 -0.265 ----- RESID 12 (F): 3.862 -0.457 ----- -0.807 -3.439 0.964 RESID 13 (A): -3.222 -0.085 ----- -0.353 0.089 -0.648 RESID 14 (C): 2.165 0.092 ----- -1.344 15.977 0.458 RESID 15 (V): 3.079 -0.098 ----- -1.111 0.249 0.062 RESID 16 (K): 0.935 -0.244 ----- 1.332 2.089 0.043 RESID 17 (F): 4.119 -0.064 ----- ----- -1.107 0.675 RESID 18 (C): -5.738 0.047 ----- ----- 11.583 -0.056 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 14 Average Difference: -0.573 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 17 Average Difference: 0.168 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.793 ppm Count: 14 Average Difference: 0.241 +/- 1.844 ppm DATA CS_STAT_INFO CB RMS: 6.856 ppm Count: 17 Average Difference: -3.074 +/- 6.317 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 14 Average Difference: -0.150 +/- 0.421 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 120.400 -0.197 RESID 2 (R): HA 4.406 4.406 4.982 -0.576 RESID 2 (R): CA 55.314 55.314 53.708 1.606 RESID 2 (R): CB 32.045 32.045 33.057 -1.012 RESID 2 (R): H 8.729 8.729 8.526 0.203 RESID 3 (C): N 124.206 124.206 121.476 2.730 RESID 3 (C): HA 4.227 4.227 3.955 0.272 RESID 3 (C): CA 58.289 58.289 60.342 -2.053 RESID 3 (C): CB 42.127 42.127 26.273 15.854 RESID 3 (C): H 9.237 9.237 8.846 0.391 RESID 4 (C): N 129.560 129.560 126.921 2.639 RESID 4 (C): HA 4.796 4.796 4.710 0.086 RESID 4 (C): CB 40.190 40.190 28.585 11.604 RESID 4 (C): H 8.979 8.979 8.812 0.167 RESID 5 (L): N 123.287 123.287 121.495 1.792 RESID 5 (L): HA 4.368 4.368 4.624 -0.256 RESID 5 (L): CA 55.950 55.950 55.331 0.619 RESID 5 (L): CB 44.899 44.899 45.352 -0.453 RESID 5 (L): H 7.652 7.652 7.535 0.117 RESID 6 (V): N 126.471 126.471 125.651 0.820 RESID 6 (V): HA 4.441 4.441 4.214 0.227 RESID 6 (V): CA 57.277 57.277 60.586 -3.309 RESID 6 (V): CB 34.170 34.170 34.079 0.091 RESID 6 (V): H 8.475 8.475 8.227 0.248 RESID 7 (M): N 125.079 125.079 124.918 0.161 RESID 7 (M): HA 4.335 4.335 5.096 -0.761 RESID 7 (M): CA 54.526 54.526 52.484 2.042 RESID 7 (M): CB 34.112 34.112 33.681 0.431 RESID 7 (M): H 8.478 8.478 8.341 0.137 RESID 8 (P): HA 4.602 4.602 4.591 0.011 RESID 8 (P): CA 61.549 61.549 64.208 -2.659 RESID 8 (P): CB 31.542 31.542 31.612 -0.070 RESID 9 (V): N 112.083 112.083 113.953 -1.870 RESID 9 (V): HA 4.420 4.420 4.478 -0.058 RESID 9 (V): CA 60.032 60.032 57.809 2.224 RESID 9 (V): CB 32.492 32.492 32.882 -0.390 RESID 9 (V): H 6.646 6.646 7.285 -0.639 RESID 10 (P): HA 2.875 2.875 4.087 -1.212 RESID 10 (P): CA 61.584 61.584 61.143 0.441 RESID 10 (P): CB 30.139 30.139 30.503 -0.364 RESID 11 (P): HA 4.247 4.247 4.403 -0.156 RESID 11 (P): CA 63.725 63.725 62.274 1.451 RESID 11 (P): CB 32.597 32.597 32.851 -0.254 RESID 12 (F): N 123.347 123.347 119.475 3.872 RESID 12 (F): HA 4.227 4.227 4.684 -0.457 RESID 12 (F): CA 58.186 58.186 58.959 -0.773 RESID 12 (F): CB 35.143 35.143 38.570 -3.427 RESID 12 (F): H 9.193 9.193 8.224 0.969 RESID 13 (A): N 118.951 118.951 122.196 -3.245 RESID 13 (A): HA 4.154 4.154 4.228 -0.074 RESID 13 (A): CA 51.717 51.717 52.049 -0.332 RESID 13 (A): CB 19.667 19.667 19.565 0.102 RESID 13 (A): H 6.983 6.983 7.623 -0.640 RESID 14 (C): N 119.170 119.170 117.239 1.931 RESID 14 (C): HA 4.264 4.264 4.190 0.074 RESID 14 (C): CA 58.350 58.350 59.404 -1.054 RESID 14 (C): CB 42.848 42.848 26.513 16.335 RESID 14 (C): H 8.719 8.719 8.249 0.470 RESID 15 (V): N 126.774 126.774 124.522 2.252 RESID 15 (V): HA 3.962 3.962 3.993 -0.031 RESID 15 (V): CA 62.738 62.738 64.146 -1.408 RESID 15 (V): CB 32.855 32.855 32.428 0.427 RESID 15 (V): H 8.837 8.837 8.737 0.100 RESID 16 (K): N 120.776 120.776 120.029 0.747 RESID 16 (K): HA 4.368 4.368 4.556 -0.188 RESID 16 (K): CA 56.399 56.399 54.794 1.605 RESID 16 (K): CB 36.496 36.496 34.211 2.285 RESID 16 (K): H 7.315 7.315 7.281 0.034 RESID 17 (F): N 127.566 127.566 124.808 2.758 RESID 17 (F): HA 4.751 4.751 4.833 -0.082 RESID 17 (F): CB 39.778 39.778 40.509 -0.731 RESID 17 (F): H 9.192 9.192 8.537 0.655 RESID 18 (C): N 120.458 120.458 126.044 -5.586 RESID 18 (C): HA 4.725 4.725 4.633 0.092 RESID 18 (C): CB 39.572 39.572 27.661 11.911 RESID 18 (C): H 9.067 9.067 9.222 -0.155 N HA C CA CB H RESID 3 (C): 2.730 0.272 ----- -2.053 15.854 0.391 RESID 4 (C): 2.639 0.086 ----- ----- 11.604 0.167 RESID 5 (L): 1.792 -0.256 ----- 0.619 -0.453 0.117 RESID 6 (V): 0.820 0.227 ----- -3.309 0.091 0.248 RESID 7 (M): 0.161 -0.761 ----- 2.042 0.431 0.137 RESID 8 (P): ----- 0.011 ----- -2.659 -0.070 ----- RESID 9 (V): -1.870 -0.058 ----- 2.224 -0.390 -0.639 RESID 10 (P): ----- -1.212 ----- 0.441 -0.364 ----- RESID 11 (P): ----- -0.156 ----- 1.451 -0.254 ----- RESID 12 (F): 3.872 -0.457 ----- -0.773 -3.427 0.969 RESID 13 (A): -3.245 -0.074 ----- -0.332 0.102 -0.640 RESID 14 (C): 1.931 0.074 ----- -1.054 16.335 0.470 RESID 15 (V): 2.252 -0.031 ----- -1.408 0.427 0.100 RESID 16 (K): 0.747 -0.188 ----- 1.605 2.285 0.034 RESID 17 (F): 2.758 -0.082 ----- ----- -0.731 0.655 RESID 18 (C): -5.586 0.092 ----- ----- 11.911 -0.155 DATA CS_STAT_INFO N RMS: 2.613 ppm Count: 14 Average Difference: -0.629 +/- 2.631 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 17 Average Difference: 0.182 +/- 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: 1.752 ppm Count: 14 Average Difference: 0.114 +/- 1.815 ppm DATA CS_STAT_INFO CB RMS: 6.921 ppm Count: 17 Average Difference: -3.079 +/- 6.389 ppm DATA CS_STAT_INFO HN RMS: 0.444 ppm Count: 14 Average Difference: -0.147 +/- 0.435 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 118.651 1.552 RESID 2 (R): HA 4.406 4.406 4.942 -0.536 RESID 2 (R): CA 55.314 55.314 54.739 0.575 RESID 2 (R): CB 32.045 32.045 32.316 -0.271 RESID 2 (R): H 8.729 8.729 8.438 0.291 RESID 3 (C): N 124.206 124.206 121.297 2.909 RESID 3 (C): HA 4.227 4.227 4.031 0.196 RESID 3 (C): CA 58.289 58.289 59.936 -1.647 RESID 3 (C): CB 42.127 42.127 25.829 16.298 RESID 3 (C): H 9.237 9.237 8.707 0.530 RESID 4 (C): N 129.560 129.560 127.182 2.378 RESID 4 (C): HA 4.796 4.796 4.397 0.399 RESID 4 (C): CB 40.190 40.190 28.204 11.986 RESID 4 (C): H 8.979 8.979 8.973 0.006 RESID 5 (L): N 123.287 123.287 119.207 4.080 RESID 5 (L): HA 4.368 4.368 4.671 -0.303 RESID 5 (L): CA 55.950 55.950 55.303 0.646 RESID 5 (L): CB 44.899 44.899 45.300 -0.401 RESID 5 (L): H 7.652 7.652 7.580 0.072 RESID 6 (V): N 126.471 126.471 126.118 0.353 RESID 6 (V): HA 4.441 4.441 4.230 0.211 RESID 6 (V): CA 57.277 57.277 60.322 -3.045 RESID 6 (V): CB 34.170 34.170 34.384 -0.214 RESID 6 (V): H 8.475 8.475 8.261 0.214 RESID 7 (M): N 125.079 125.079 124.907 0.172 RESID 7 (M): HA 4.335 4.335 5.118 -0.783 RESID 7 (M): CA 54.526 54.526 52.524 2.002 RESID 7 (M): CB 34.112 34.112 33.744 0.368 RESID 7 (M): H 8.478 8.478 8.361 0.117 RESID 8 (P): HA 4.602 4.602 4.540 0.062 RESID 8 (P): CA 61.549 61.549 64.466 -2.917 RESID 8 (P): CB 31.542 31.542 31.634 -0.092 RESID 9 (V): N 112.083 112.083 114.842 -2.759 RESID 9 (V): HA 4.420 4.420 4.766 -0.346 RESID 9 (V): CA 60.032 60.032 57.947 2.085 RESID 9 (V): CB 32.492 32.492 32.881 -0.389 RESID 9 (V): H 6.646 6.646 7.338 -0.692 RESID 10 (P): HA 2.875 2.875 3.945 -1.070 RESID 10 (P): CA 61.584 61.584 61.295 0.289 RESID 10 (P): CB 30.139 30.139 30.435 -0.296 RESID 11 (P): HA 4.247 4.247 4.188 0.059 RESID 11 (P): CA 63.725 63.725 62.187 1.538 RESID 11 (P): CB 32.597 32.597 32.766 -0.169 RESID 12 (F): N 123.347 123.347 119.083 4.264 RESID 12 (F): HA 4.227 4.227 4.713 -0.486 RESID 12 (F): CA 58.186 58.186 58.427 -0.241 RESID 12 (F): CB 35.143 35.143 38.266 -3.123 RESID 12 (F): H 9.193 9.193 7.734 1.459 RESID 13 (A): N 118.951 118.951 122.140 -3.189 RESID 13 (A): HA 4.154 4.154 4.229 -0.075 RESID 13 (A): CA 51.717 51.717 52.059 -0.342 RESID 13 (A): CB 19.667 19.667 19.613 0.053 RESID 13 (A): H 6.983 6.983 7.593 -0.610 RESID 14 (C): N 119.170 119.170 117.103 2.067 RESID 14 (C): HA 4.264 4.264 4.180 0.084 RESID 14 (C): CA 58.350 58.350 59.686 -1.336 RESID 14 (C): CB 42.848 42.848 26.733 16.115 RESID 14 (C): H 8.719 8.719 8.261 0.458 RESID 15 (V): N 126.774 126.774 124.301 2.473 RESID 15 (V): HA 3.962 3.962 4.028 -0.066 RESID 15 (V): CA 62.738 62.738 64.379 -1.641 RESID 15 (V): CB 32.855 32.855 32.597 0.258 RESID 15 (V): H 8.837 8.837 8.842 -0.005 RESID 16 (K): N 120.776 120.776 119.983 0.793 RESID 16 (K): HA 4.368 4.368 4.615 -0.247 RESID 16 (K): CA 56.399 56.399 55.038 1.361 RESID 16 (K): CB 36.496 36.496 34.446 2.050 RESID 16 (K): H 7.315 7.315 7.322 -0.007 RESID 17 (F): N 127.566 127.566 124.351 3.215 RESID 17 (F): HA 4.751 4.751 4.967 -0.216 RESID 17 (F): CB 39.778 39.778 40.821 -1.042 RESID 17 (F): H 9.192 9.192 8.512 0.680 RESID 18 (C): N 120.458 120.458 125.934 -5.476 RESID 18 (C): HA 4.725 4.725 4.588 0.137 RESID 18 (C): CB 39.572 39.572 27.451 12.121 RESID 18 (C): H 9.067 9.067 9.074 -0.007 N HA C CA CB H RESID 3 (C): 2.909 0.196 ----- -1.647 16.298 0.530 RESID 4 (C): 2.378 0.399 ----- ----- 11.986 0.006 RESID 5 (L): 4.080 -0.303 ----- 0.646 -0.401 0.072 RESID 6 (V): 0.353 0.211 ----- -3.045 -0.214 0.214 RESID 7 (M): 0.172 -0.783 ----- 2.002 0.368 0.117 RESID 8 (P): ----- 0.062 ----- -2.917 -0.092 ----- RESID 9 (V): -2.759 -0.346 ----- 2.085 -0.389 -0.692 RESID 10 (P): ----- -1.070 ----- 0.289 -0.296 ----- RESID 11 (P): ----- 0.059 ----- 1.538 -0.169 ----- RESID 12 (F): 4.264 -0.486 ----- -0.241 -3.123 1.459 RESID 13 (A): -3.189 -0.075 ----- -0.342 0.053 -0.610 RESID 14 (C): 2.067 0.084 ----- -1.336 16.115 0.458 RESID 15 (V): 2.473 -0.066 ----- -1.641 0.258 -0.005 RESID 16 (K): 0.793 -0.247 ----- 1.361 2.050 -0.007 RESID 17 (F): 3.215 -0.216 ----- ----- -1.042 0.680 RESID 18 (C): -5.476 0.137 ----- ----- 12.121 -0.007 DATA CS_STAT_INFO N RMS: 2.935 ppm Count: 14 Average Difference: -0.917 +/- 2.894 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 17 Average Difference: 0.175 +/- 0.384 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.660 ppm Count: 14 Average Difference: 0.191 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 6.994 ppm Count: 17 Average Difference: -3.132 +/- 6.446 ppm DATA CS_STAT_INFO HN RMS: 0.540 ppm Count: 14 Average Difference: -0.179 +/- 0.529 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 119.563 0.640 RESID 2 (R): HA 4.406 4.406 4.985 -0.579 RESID 2 (R): CA 55.314 55.314 53.612 1.702 RESID 2 (R): CB 32.045 32.045 33.001 -0.956 RESID 2 (R): H 8.729 8.729 8.519 0.210 RESID 3 (C): N 124.206 124.206 121.105 3.101 RESID 3 (C): HA 4.227 4.227 4.025 0.202 RESID 3 (C): CA 58.289 58.289 60.270 -1.980 RESID 3 (C): CB 42.127 42.127 26.329 15.797 RESID 3 (C): H 9.237 9.237 8.810 0.427 RESID 4 (C): N 129.560 129.560 126.835 2.725 RESID 4 (C): HA 4.796 4.796 4.735 0.061 RESID 4 (C): CB 40.190 40.190 28.648 11.542 RESID 4 (C): H 8.979 8.979 8.831 0.148 RESID 5 (L): N 123.287 123.287 121.670 1.617 RESID 5 (L): HA 4.368 4.368 4.636 -0.268 RESID 5 (L): CA 55.950 55.950 54.822 1.128 RESID 5 (L): CB 44.899 44.899 45.315 -0.416 RESID 5 (L): H 7.652 7.652 7.555 0.097 RESID 6 (V): N 126.471 126.471 125.211 1.260 RESID 6 (V): HA 4.441 4.441 4.209 0.232 RESID 6 (V): CA 57.277 57.277 60.553 -3.276 RESID 6 (V): CB 34.170 34.170 34.327 -0.157 RESID 6 (V): H 8.475 8.475 8.256 0.219 RESID 7 (M): N 125.079 125.079 124.872 0.207 RESID 7 (M): HA 4.335 4.335 5.097 -0.762 RESID 7 (M): CA 54.526 54.526 52.480 2.046 RESID 7 (M): CB 34.112 34.112 33.685 0.427 RESID 7 (M): H 8.478 8.478 8.345 0.133 RESID 8 (P): HA 4.602 4.602 4.607 -0.005 RESID 8 (P): CA 61.549 61.549 64.386 -2.837 RESID 8 (P): CB 31.542 31.542 31.663 -0.121 RESID 9 (V): N 112.083 112.083 115.077 -2.994 RESID 9 (V): HA 4.420 4.420 4.413 0.007 RESID 9 (V): CA 60.032 60.032 57.195 2.837 RESID 9 (V): CB 32.492 32.492 32.636 -0.144 RESID 9 (V): H 6.646 6.646 7.315 -0.669 RESID 10 (P): HA 2.875 2.875 4.096 -1.221 RESID 10 (P): CA 61.584 61.584 61.034 0.550 RESID 10 (P): CB 30.139 30.139 30.500 -0.361 RESID 11 (P): HA 4.247 4.247 4.400 -0.153 RESID 11 (P): CA 63.725 63.725 62.276 1.449 RESID 11 (P): CB 32.597 32.597 32.850 -0.253 RESID 12 (F): N 123.347 123.347 119.458 3.889 RESID 12 (F): HA 4.227 4.227 4.683 -0.456 RESID 12 (F): CA 58.186 58.186 58.981 -0.795 RESID 12 (F): CB 35.143 35.143 38.564 -3.421 RESID 12 (F): H 9.193 9.193 8.226 0.967 RESID 13 (A): N 118.951 118.951 122.188 -3.237 RESID 13 (A): HA 4.154 4.154 4.228 -0.074 RESID 13 (A): CA 51.717 51.717 52.053 -0.336 RESID 13 (A): CB 19.667 19.667 19.560 0.107 RESID 13 (A): H 6.983 6.983 7.624 -0.641 RESID 14 (C): N 119.170 119.170 117.115 2.055 RESID 14 (C): HA 4.264 4.264 4.168 0.096 RESID 14 (C): CA 58.350 58.350 59.336 -0.986 RESID 14 (C): CB 42.848 42.848 26.954 15.894 RESID 14 (C): H 8.719 8.719 8.213 0.506 RESID 15 (V): N 126.774 126.774 123.875 2.899 RESID 15 (V): HA 3.962 3.962 4.145 -0.183 RESID 15 (V): CA 62.738 62.738 63.773 -1.035 RESID 15 (V): CB 32.855 32.855 32.377 0.478 RESID 15 (V): H 8.837 8.837 8.927 -0.090 RESID 16 (K): N 120.776 120.776 119.901 0.875 RESID 16 (K): HA 4.368 4.368 4.568 -0.200 RESID 16 (K): CA 56.399 56.399 54.602 1.798 RESID 16 (K): CB 36.496 36.496 34.440 2.056 RESID 16 (K): H 7.315 7.315 7.267 0.048 RESID 17 (F): N 127.566 127.566 123.349 4.217 RESID 17 (F): HA 4.751 4.751 4.770 -0.019 RESID 17 (F): CB 39.778 39.778 40.285 -0.507 RESID 17 (F): H 9.192 9.192 8.634 0.558 RESID 18 (C): N 120.458 120.458 126.280 -5.822 RESID 18 (C): HA 4.725 4.725 4.762 -0.037 RESID 18 (C): CB 39.572 39.572 27.241 12.331 RESID 18 (C): H 9.067 9.067 9.147 -0.080 N HA C CA CB H RESID 3 (C): 3.101 0.202 ----- -1.980 15.797 0.427 RESID 4 (C): 2.725 0.061 ----- ----- 11.542 0.148 RESID 5 (L): 1.617 -0.268 ----- 1.128 -0.416 0.097 RESID 6 (V): 1.260 0.232 ----- -3.276 -0.157 0.219 RESID 7 (M): 0.207 -0.762 ----- 2.046 0.427 0.133 RESID 8 (P): ----- -0.005 ----- -2.837 -0.121 ----- RESID 9 (V): -2.994 0.007 ----- 2.837 -0.144 -0.669 RESID 10 (P): ----- -1.221 ----- 0.550 -0.361 ----- RESID 11 (P): ----- -0.153 ----- 1.449 -0.253 ----- RESID 12 (F): 3.889 -0.456 ----- -0.795 -3.421 0.967 RESID 13 (A): -3.237 -0.074 ----- -0.336 0.107 -0.641 RESID 14 (C): 2.055 0.096 ----- -0.986 15.894 0.506 RESID 15 (V): 2.899 -0.183 ----- -1.035 0.478 -0.090 RESID 16 (K): 0.875 -0.200 ----- 1.798 2.056 0.048 RESID 17 (F): 4.217 -0.019 ----- ----- -0.507 0.558 RESID 18 (C): -5.822 -0.037 ----- ----- 12.331 -0.080 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 14 Average Difference: -0.817 +/- 2.935 ppm DATA CS_STAT_INFO HA RMS: 0.413 ppm Count: 17 Average Difference: 0.198 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.842 ppm Count: 14 Average Difference: -0.019 +/- 1.912 ppm DATA CS_STAT_INFO CB RMS: 6.883 ppm Count: 17 Average Difference: -3.076 +/- 6.347 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 14 Average Difference: -0.131 +/- 0.435 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 119.942 0.261 RESID 2 (R): HA 4.406 4.406 4.952 -0.546 RESID 2 (R): CA 55.314 55.314 54.298 1.016 RESID 2 (R): CB 32.045 32.045 32.256 -0.211 RESID 2 (R): H 8.729 8.729 8.540 0.189 RESID 3 (C): N 124.206 124.206 120.800 3.406 RESID 3 (C): HA 4.227 4.227 3.994 0.233 RESID 3 (C): CA 58.289 58.289 60.120 -1.831 RESID 3 (C): CB 42.127 42.127 26.236 15.891 RESID 3 (C): H 9.237 9.237 8.768 0.469 RESID 4 (C): N 129.560 129.560 126.759 2.801 RESID 4 (C): HA 4.796 4.796 4.443 0.353 RESID 4 (C): CB 40.190 40.190 28.372 11.818 RESID 4 (C): H 8.979 8.979 8.927 0.052 RESID 5 (L): N 123.287 123.287 119.711 3.576 RESID 5 (L): HA 4.368 4.368 4.678 -0.310 RESID 5 (L): CA 55.950 55.950 54.786 1.164 RESID 5 (L): CB 44.899 44.899 45.288 -0.389 RESID 5 (L): H 7.652 7.652 7.619 0.033 RESID 6 (V): N 126.471 126.471 125.610 0.861 RESID 6 (V): HA 4.441 4.441 4.182 0.259 RESID 6 (V): CA 57.277 57.277 60.498 -3.221 RESID 6 (V): CB 34.170 34.170 34.536 -0.366 RESID 6 (V): H 8.475 8.475 8.250 0.225 RESID 7 (M): N 125.079 125.079 124.823 0.256 RESID 7 (M): HA 4.335 4.335 5.114 -0.779 RESID 7 (M): CA 54.526 54.526 52.519 2.007 RESID 7 (M): CB 34.112 34.112 33.744 0.368 RESID 7 (M): H 8.478 8.478 8.358 0.120 RESID 8 (P): HA 4.602 4.602 4.518 0.084 RESID 8 (P): CA 61.549 61.549 64.209 -2.660 RESID 8 (P): CB 31.542 31.542 31.616 -0.074 RESID 9 (V): N 112.083 112.083 114.361 -2.278 RESID 9 (V): HA 4.420 4.420 4.793 -0.373 RESID 9 (V): CA 60.032 60.032 58.203 1.829 RESID 9 (V): CB 32.492 32.492 32.897 -0.405 RESID 9 (V): H 6.646 6.646 7.409 -0.763 RESID 10 (P): HA 2.875 2.875 3.951 -1.076 RESID 10 (P): CA 61.584 61.584 61.141 0.443 RESID 10 (P): CB 30.139 30.139 30.429 -0.290 RESID 11 (P): HA 4.247 4.247 4.185 0.062 RESID 11 (P): CA 63.725 63.725 62.196 1.529 RESID 11 (P): CB 32.597 32.597 32.758 -0.161 RESID 12 (F): N 123.347 123.347 119.113 4.234 RESID 12 (F): HA 4.227 4.227 4.712 -0.485 RESID 12 (F): CA 58.186 58.186 58.435 -0.249 RESID 12 (F): CB 35.143 35.143 38.262 -3.119 RESID 12 (F): H 9.193 9.193 7.729 1.464 RESID 13 (A): N 118.951 118.951 122.158 -3.207 RESID 13 (A): HA 4.154 4.154 4.230 -0.076 RESID 13 (A): CA 51.717 51.717 52.050 -0.333 RESID 13 (A): CB 19.667 19.667 19.602 0.066 RESID 13 (A): H 6.983 6.983 7.594 -0.611 RESID 14 (C): N 119.170 119.170 117.116 2.054 RESID 14 (C): HA 4.264 4.264 4.181 0.083 RESID 14 (C): CA 58.350 58.350 59.411 -1.062 RESID 14 (C): CB 42.848 42.848 27.026 15.822 RESID 14 (C): H 8.719 8.719 8.257 0.462 RESID 15 (V): N 126.774 126.774 123.686 3.088 RESID 15 (V): HA 3.962 3.962 4.143 -0.181 RESID 15 (V): CA 62.738 62.738 63.565 -0.827 RESID 15 (V): CB 32.855 32.855 32.399 0.456 RESID 15 (V): H 8.837 8.837 8.838 -0.001 RESID 16 (K): N 120.776 120.776 119.697 1.079 RESID 16 (K): HA 4.368 4.368 4.610 -0.242 RESID 16 (K): CA 56.399 56.399 54.825 1.573 RESID 16 (K): CB 36.496 36.496 34.405 2.091 RESID 16 (K): H 7.315 7.315 7.309 0.006 RESID 17 (F): N 127.566 127.566 123.604 3.962 RESID 17 (F): HA 4.751 4.751 4.945 -0.194 RESID 17 (F): CB 39.778 39.778 40.804 -1.026 RESID 17 (F): H 9.192 9.192 8.535 0.657 RESID 18 (C): N 120.458 120.458 125.418 -4.960 RESID 18 (C): HA 4.725 4.725 4.697 0.028 RESID 18 (C): CB 39.572 39.572 27.017 12.555 RESID 18 (C): H 9.067 9.067 9.070 -0.003 N HA C CA CB H RESID 3 (C): 3.406 0.233 ----- -1.831 15.891 0.469 RESID 4 (C): 2.801 0.353 ----- ----- 11.818 0.052 RESID 5 (L): 3.576 -0.310 ----- 1.164 -0.389 0.033 RESID 6 (V): 0.861 0.259 ----- -3.221 -0.366 0.225 RESID 7 (M): 0.256 -0.779 ----- 2.007 0.368 0.120 RESID 8 (P): ----- 0.084 ----- -2.660 -0.074 ----- RESID 9 (V): -2.278 -0.373 ----- 1.829 -0.405 -0.763 RESID 10 (P): ----- -1.076 ----- 0.443 -0.290 ----- RESID 11 (P): ----- 0.062 ----- 1.529 -0.161 ----- RESID 12 (F): 4.234 -0.485 ----- -0.249 -3.119 1.464 RESID 13 (A): -3.207 -0.076 ----- -0.333 0.066 -0.611 RESID 14 (C): 2.054 0.083 ----- -1.062 15.822 0.462 RESID 15 (V): 3.088 -0.181 ----- -0.827 0.456 -0.001 RESID 16 (K): 1.079 -0.242 ----- 1.573 2.091 0.006 RESID 17 (F): 3.962 -0.194 ----- ----- -1.026 0.657 RESID 18 (C): -4.960 0.028 ----- ----- 12.555 -0.003 DATA CS_STAT_INFO N RMS: 2.949 ppm Count: 14 Average Difference: -1.081 +/- 2.847 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 17 Average Difference: 0.186 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.638 ppm Count: 14 Average Difference: 0.044 +/- 1.699 ppm DATA CS_STAT_INFO CB RMS: 6.929 ppm Count: 17 Average Difference: -3.119 +/- 6.378 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 14 Average Difference: -0.164 +/- 0.533 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 121.311 -1.108 RESID 2 (R): HA 4.406 4.406 4.927 -0.521 RESID 2 (R): CA 55.314 55.314 54.864 0.450 RESID 2 (R): CB 32.045 32.045 32.424 -0.379 RESID 2 (R): H 8.729 8.729 8.494 0.235 RESID 3 (C): N 124.206 124.206 123.787 0.419 RESID 3 (C): HA 4.227 4.227 4.019 0.208 RESID 3 (C): CA 58.289 58.289 60.827 -2.538 RESID 3 (C): CB 42.127 42.127 26.203 15.924 RESID 3 (C): H 9.237 9.237 9.095 0.142 RESID 4 (C): N 129.560 129.560 126.212 3.348 RESID 4 (C): HA 4.796 4.796 4.443 0.353 RESID 4 (C): CB 40.190 40.190 28.500 11.691 RESID 4 (C): H 8.979 8.979 8.804 0.175 RESID 5 (L): N 123.287 123.287 122.041 1.246 RESID 5 (L): HA 4.368 4.368 4.573 -0.205 RESID 5 (L): CA 55.950 55.950 55.353 0.597 RESID 5 (L): CB 44.899 44.899 45.505 -0.606 RESID 5 (L): H 7.652 7.652 7.588 0.064 RESID 6 (V): N 126.471 126.471 125.722 0.749 RESID 6 (V): HA 4.441 4.441 4.204 0.237 RESID 6 (V): CA 57.277 57.277 60.110 -2.833 RESID 6 (V): CB 34.170 34.170 33.628 0.542 RESID 6 (V): H 8.475 8.475 8.276 0.199 RESID 7 (M): N 125.079 125.079 125.227 -0.148 RESID 7 (M): HA 4.335 4.335 5.068 -0.733 RESID 7 (M): CA 54.526 54.526 52.661 1.865 RESID 7 (M): CB 34.112 34.112 33.221 0.891 RESID 7 (M): H 8.478 8.478 8.292 0.186 RESID 8 (P): HA 4.602 4.602 4.593 0.009 RESID 8 (P): CA 61.549 61.549 64.225 -2.676 RESID 8 (P): CB 31.542 31.542 31.609 -0.067 RESID 9 (V): N 112.083 112.083 113.940 -1.857 RESID 9 (V): HA 4.420 4.420 4.482 -0.062 RESID 9 (V): CA 60.032 60.032 57.750 2.282 RESID 9 (V): CB 32.492 32.492 32.884 -0.392 RESID 9 (V): H 6.646 6.646 7.273 -0.627 RESID 10 (P): HA 2.875 2.875 4.085 -1.210 RESID 10 (P): CA 61.584 61.584 61.164 0.420 RESID 10 (P): CB 30.139 30.139 30.503 -0.364 RESID 11 (P): HA 4.247 4.247 4.402 -0.155 RESID 11 (P): CA 63.725 63.725 62.271 1.454 RESID 11 (P): CB 32.597 32.597 32.848 -0.251 RESID 12 (F): N 123.347 123.347 119.474 3.873 RESID 12 (F): HA 4.227 4.227 4.682 -0.455 RESID 12 (F): CA 58.186 58.186 58.959 -0.772 RESID 12 (F): CB 35.143 35.143 38.570 -3.427 RESID 12 (F): H 9.193 9.193 8.223 0.970 RESID 13 (A): N 118.951 118.951 122.192 -3.241 RESID 13 (A): HA 4.154 4.154 4.227 -0.073 RESID 13 (A): CA 51.717 51.717 52.048 -0.331 RESID 13 (A): CB 19.667 19.667 19.558 0.109 RESID 13 (A): H 6.983 6.983 7.622 -0.639 RESID 14 (C): N 119.170 119.170 117.164 2.006 RESID 14 (C): HA 4.264 4.264 4.159 0.105 RESID 14 (C): CA 58.350 58.350 59.320 -0.970 RESID 14 (C): CB 42.848 42.848 26.833 16.015 RESID 14 (C): H 8.719 8.719 8.206 0.513 RESID 15 (V): N 126.774 126.774 124.043 2.731 RESID 15 (V): HA 3.962 3.962 4.079 -0.117 RESID 15 (V): CA 62.738 62.738 63.746 -1.008 RESID 15 (V): CB 32.855 32.855 32.285 0.570 RESID 15 (V): H 8.837 8.837 8.803 0.034 RESID 16 (K): N 120.776 120.776 120.072 0.704 RESID 16 (K): HA 4.368 4.368 4.540 -0.172 RESID 16 (K): CA 56.399 56.399 54.779 1.619 RESID 16 (K): CB 36.496 36.496 33.974 2.522 RESID 16 (K): H 7.315 7.315 7.264 0.051 RESID 17 (F): N 127.566 127.566 124.607 2.959 RESID 17 (F): HA 4.751 4.751 4.615 0.136 RESID 17 (F): CB 39.778 39.778 40.445 -0.667 RESID 17 (F): H 9.192 9.192 8.548 0.644 RESID 18 (C): N 120.458 120.458 125.995 -5.537 RESID 18 (C): HA 4.725 4.725 4.615 0.110 RESID 18 (C): CB 39.572 39.572 27.727 11.845 RESID 18 (C): H 9.067 9.067 9.156 -0.089 N HA C CA CB H RESID 3 (C): 0.419 0.208 ----- -2.538 15.924 0.142 RESID 4 (C): 3.348 0.353 ----- ----- 11.691 0.175 RESID 5 (L): 1.246 -0.205 ----- 0.597 -0.606 0.064 RESID 6 (V): 0.749 0.237 ----- -2.833 0.542 0.199 RESID 7 (M): -0.148 -0.733 ----- 1.865 0.891 0.186 RESID 8 (P): ----- 0.009 ----- -2.676 -0.067 ----- RESID 9 (V): -1.857 -0.062 ----- 2.282 -0.392 -0.627 RESID 10 (P): ----- -1.210 ----- 0.420 -0.364 ----- RESID 11 (P): ----- -0.155 ----- 1.454 -0.251 ----- RESID 12 (F): 3.873 -0.455 ----- -0.772 -3.427 0.970 RESID 13 (A): -3.241 -0.073 ----- -0.331 0.109 -0.639 RESID 14 (C): 2.006 0.105 ----- -0.970 16.015 0.513 RESID 15 (V): 2.731 -0.117 ----- -1.008 0.570 0.034 RESID 16 (K): 0.704 -0.172 ----- 1.619 2.522 0.051 RESID 17 (F): 2.959 0.136 ----- ----- -0.667 0.644 RESID 18 (C): -5.537 0.110 ----- ----- 11.845 -0.089 DATA CS_STAT_INFO N RMS: 2.606 ppm Count: 14 Average Difference: -0.439 +/- 2.666 ppm DATA CS_STAT_INFO HA RMS: 0.411 ppm Count: 17 Average Difference: 0.150 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.657 ppm Count: 14 Average Difference: 0.174 +/- 1.710 ppm DATA CS_STAT_INFO CB RMS: 6.894 ppm Count: 17 Average Difference: -3.174 +/- 6.308 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 14 Average Difference: -0.133 +/- 0.427 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 119.875 0.328 RESID 2 (R): HA 4.406 4.406 4.915 -0.509 RESID 2 (R): CA 55.314 55.314 54.569 0.745 RESID 2 (R): CB 32.045 32.045 33.096 -1.052 RESID 2 (R): H 8.729 8.729 8.448 0.281 RESID 3 (C): N 124.206 124.206 121.365 2.841 RESID 3 (C): HA 4.227 4.227 4.107 0.120 RESID 3 (C): CA 58.289 58.289 59.894 -1.605 RESID 3 (C): CB 42.127 42.127 25.975 16.152 RESID 3 (C): H 9.237 9.237 8.694 0.543 RESID 4 (C): N 129.560 129.560 126.553 3.007 RESID 4 (C): HA 4.796 4.796 4.427 0.369 RESID 4 (C): CB 40.190 40.190 28.479 11.711 RESID 4 (C): H 8.979 8.979 8.805 0.174 RESID 5 (L): N 123.287 123.287 121.967 1.320 RESID 5 (L): HA 4.368 4.368 4.551 -0.183 RESID 5 (L): CA 55.950 55.950 55.360 0.590 RESID 5 (L): CB 44.899 44.899 46.032 -1.133 RESID 5 (L): H 7.652 7.652 7.562 0.090 RESID 6 (V): N 126.471 126.471 124.571 1.900 RESID 6 (V): HA 4.441 4.441 4.237 0.204 RESID 6 (V): CA 57.277 57.277 59.895 -2.619 RESID 6 (V): CB 34.170 34.170 33.788 0.381 RESID 6 (V): H 8.475 8.475 8.167 0.308 RESID 7 (M): N 125.079 125.079 125.593 -0.514 RESID 7 (M): HA 4.335 4.335 5.103 -0.768 RESID 7 (M): CA 54.526 54.526 52.707 1.819 RESID 7 (M): CB 34.112 34.112 33.771 0.341 RESID 7 (M): H 8.478 8.478 8.332 0.146 RESID 8 (P): HA 4.602 4.602 4.593 0.009 RESID 8 (P): CA 61.549 61.549 64.202 -2.653 RESID 8 (P): CB 31.542 31.542 31.613 -0.071 RESID 9 (V): N 112.083 112.083 113.945 -1.862 RESID 9 (V): HA 4.420 4.420 4.480 -0.060 RESID 9 (V): CA 60.032 60.032 57.800 2.232 RESID 9 (V): CB 32.492 32.492 32.875 -0.383 RESID 9 (V): H 6.646 6.646 7.285 -0.639 RESID 10 (P): HA 2.875 2.875 4.091 -1.216 RESID 10 (P): CA 61.584 61.584 61.150 0.434 RESID 10 (P): CB 30.139 30.139 30.504 -0.365 RESID 11 (P): HA 4.247 4.247 4.406 -0.159 RESID 11 (P): CA 63.725 63.725 62.277 1.448 RESID 11 (P): CB 32.597 32.597 32.855 -0.258 RESID 12 (F): N 123.347 123.347 119.481 3.866 RESID 12 (F): HA 4.227 4.227 4.686 -0.459 RESID 12 (F): CA 58.186 58.186 58.965 -0.779 RESID 12 (F): CB 35.143 35.143 38.573 -3.430 RESID 12 (F): H 9.193 9.193 8.226 0.967 RESID 13 (A): N 118.951 118.951 122.207 -3.256 RESID 13 (A): HA 4.154 4.154 4.240 -0.086 RESID 13 (A): CA 51.717 51.717 52.076 -0.359 RESID 13 (A): CB 19.667 19.667 19.579 0.088 RESID 13 (A): H 6.983 6.983 7.634 -0.651 RESID 14 (C): N 119.170 119.170 117.104 2.066 RESID 14 (C): HA 4.264 4.264 4.170 0.094 RESID 14 (C): CA 58.350 58.350 59.643 -1.293 RESID 14 (C): CB 42.848 42.848 26.732 16.116 RESID 14 (C): H 8.719 8.719 8.263 0.456 RESID 15 (V): N 126.774 126.774 124.060 2.714 RESID 15 (V): HA 3.962 3.962 4.032 -0.070 RESID 15 (V): CA 62.738 62.738 64.246 -1.508 RESID 15 (V): CB 32.855 32.855 32.557 0.298 RESID 15 (V): H 8.837 8.837 8.847 -0.010 RESID 16 (K): N 120.776 120.776 120.127 0.649 RESID 16 (K): HA 4.368 4.368 4.613 -0.245 RESID 16 (K): CA 56.399 56.399 54.915 1.484 RESID 16 (K): CB 36.496 36.496 34.206 2.290 RESID 16 (K): H 7.315 7.315 7.295 0.020 RESID 17 (F): N 127.566 127.566 123.972 3.594 RESID 17 (F): HA 4.751 4.751 4.987 -0.236 RESID 17 (F): CB 39.778 39.778 40.735 -0.957 RESID 17 (F): H 9.192 9.192 8.532 0.660 RESID 18 (C): N 120.458 120.458 125.375 -4.917 RESID 18 (C): HA 4.725 4.725 4.682 0.043 RESID 18 (C): CB 39.572 39.572 26.633 12.939 RESID 18 (C): H 9.067 9.067 9.071 -0.004 N HA C CA CB H RESID 3 (C): 2.841 0.120 ----- -1.605 16.152 0.543 RESID 4 (C): 3.007 0.369 ----- ----- 11.711 0.174 RESID 5 (L): 1.320 -0.183 ----- 0.590 -1.133 0.090 RESID 6 (V): 1.900 0.204 ----- -2.619 0.381 0.308 RESID 7 (M): -0.514 -0.768 ----- 1.819 0.341 0.146 RESID 8 (P): ----- 0.009 ----- -2.653 -0.071 ----- RESID 9 (V): -1.862 -0.060 ----- 2.232 -0.383 -0.639 RESID 10 (P): ----- -1.216 ----- 0.434 -0.365 ----- RESID 11 (P): ----- -0.159 ----- 1.448 -0.258 ----- RESID 12 (F): 3.866 -0.459 ----- -0.779 -3.430 0.967 RESID 13 (A): -3.256 -0.086 ----- -0.359 0.088 -0.651 RESID 14 (C): 2.066 0.094 ----- -1.293 16.116 0.456 RESID 15 (V): 2.714 -0.070 ----- -1.508 0.298 -0.010 RESID 16 (K): 0.649 -0.245 ----- 1.484 2.290 0.020 RESID 17 (F): 3.594 -0.236 ----- ----- -0.957 0.660 RESID 18 (C): -4.917 0.043 ----- ----- 12.939 -0.004 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 14 Average Difference: -0.838 +/- 2.648 ppm DATA CS_STAT_INFO HA RMS: 0.415 ppm Count: 17 Average Difference: 0.185 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 14 Average Difference: 0.147 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 7.055 ppm Count: 17 Average Difference: -3.098 +/- 6.534 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 14 Average Difference: -0.167 +/- 0.443 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 119.810 0.393 RESID 2 (R): HA 4.406 4.406 4.895 -0.489 RESID 2 (R): CA 55.314 55.314 54.912 0.402 RESID 2 (R): CB 32.045 32.045 32.447 -0.402 RESID 2 (R): H 8.729 8.729 8.459 0.270 RESID 3 (C): N 124.206 124.206 123.842 0.364 RESID 3 (C): HA 4.227 4.227 4.247 -0.020 RESID 3 (C): CA 58.289 58.289 60.918 -2.629 RESID 3 (C): CB 42.127 42.127 26.186 15.941 RESID 3 (C): H 9.237 9.237 9.083 0.154 RESID 4 (C): N 129.560 129.560 126.365 3.195 RESID 4 (C): HA 4.796 4.796 4.449 0.347 RESID 4 (C): CB 40.190 40.190 28.446 11.744 RESID 4 (C): H 8.979 8.979 8.875 0.104 RESID 5 (L): N 123.287 123.287 122.217 1.070 RESID 5 (L): HA 4.368 4.368 4.603 -0.235 RESID 5 (L): CA 55.950 55.950 55.417 0.533 RESID 5 (L): CB 44.899 44.899 45.745 -0.846 RESID 5 (L): H 7.652 7.652 7.592 0.060 RESID 6 (V): N 126.471 126.471 125.472 0.999 RESID 6 (V): HA 4.441 4.441 4.247 0.194 RESID 6 (V): CA 57.277 57.277 59.828 -2.551 RESID 6 (V): CB 34.170 34.170 33.889 0.281 RESID 6 (V): H 8.475 8.475 8.182 0.293 RESID 7 (M): N 125.079 125.079 125.536 -0.457 RESID 7 (M): HA 4.335 4.335 5.101 -0.766 RESID 7 (M): CA 54.526 54.526 52.698 1.828 RESID 7 (M): CB 34.112 34.112 33.759 0.353 RESID 7 (M): H 8.478 8.478 8.332 0.146 RESID 8 (P): HA 4.602 4.602 4.603 -0.001 RESID 8 (P): CA 61.549 61.549 64.342 -2.793 RESID 8 (P): CB 31.542 31.542 31.664 -0.122 RESID 9 (V): N 112.083 112.083 114.979 -2.896 RESID 9 (V): HA 4.420 4.420 4.410 0.010 RESID 9 (V): CA 60.032 60.032 57.358 2.674 RESID 9 (V): CB 32.492 32.492 32.706 -0.214 RESID 9 (V): H 6.646 6.646 7.322 -0.676 RESID 10 (P): HA 2.875 2.875 4.097 -1.222 RESID 10 (P): CA 61.584 61.584 61.013 0.571 RESID 10 (P): CB 30.139 30.139 30.500 -0.361 RESID 11 (P): HA 4.247 4.247 4.398 -0.151 RESID 11 (P): CA 63.725 63.725 62.274 1.451 RESID 11 (P): CB 32.597 32.597 32.841 -0.244 RESID 12 (F): N 123.347 123.347 119.472 3.875 RESID 12 (F): HA 4.227 4.227 4.680 -0.453 RESID 12 (F): CA 58.186 58.186 58.981 -0.795 RESID 12 (F): CB 35.143 35.143 38.561 -3.418 RESID 12 (F): H 9.193 9.193 8.226 0.967 RESID 13 (A): N 118.951 118.951 122.181 -3.230 RESID 13 (A): HA 4.154 4.154 4.225 -0.071 RESID 13 (A): CA 51.717 51.717 52.045 -0.329 RESID 13 (A): CB 19.667 19.667 19.544 0.123 RESID 13 (A): H 6.983 6.983 7.619 -0.636 RESID 14 (C): N 119.170 119.170 116.959 2.211 RESID 14 (C): HA 4.264 4.264 4.153 0.111 RESID 14 (C): CA 58.350 58.350 59.602 -1.252 RESID 14 (C): CB 42.848 42.848 26.853 15.995 RESID 14 (C): H 8.719 8.719 8.191 0.528 RESID 15 (V): N 126.774 126.774 123.698 3.076 RESID 15 (V): HA 3.962 3.962 4.026 -0.064 RESID 15 (V): CA 62.738 62.738 64.123 -1.385 RESID 15 (V): CB 32.855 32.855 32.735 0.120 RESID 15 (V): H 8.837 8.837 8.807 0.030 RESID 16 (K): N 120.776 120.776 120.132 0.644 RESID 16 (K): HA 4.368 4.368 4.501 -0.133 RESID 16 (K): CA 56.399 56.399 54.978 1.421 RESID 16 (K): CB 36.496 36.496 34.631 1.865 RESID 16 (K): H 7.315 7.315 7.249 0.066 RESID 17 (F): N 127.566 127.566 123.185 4.381 RESID 17 (F): HA 4.751 4.751 4.578 0.173 RESID 17 (F): CB 39.778 39.778 40.253 -0.475 RESID 17 (F): H 9.192 9.192 8.553 0.639 RESID 18 (C): N 120.458 120.458 125.689 -5.231 RESID 18 (C): HA 4.725 4.725 4.592 0.133 RESID 18 (C): CB 39.572 39.572 27.002 12.570 RESID 18 (C): H 9.067 9.067 9.155 -0.088 N HA C CA CB H RESID 3 (C): 0.364 -0.020 ----- -2.629 15.941 0.154 RESID 4 (C): 3.195 0.347 ----- ----- 11.744 0.104 RESID 5 (L): 1.070 -0.235 ----- 0.533 -0.846 0.060 RESID 6 (V): 0.999 0.194 ----- -2.551 0.281 0.293 RESID 7 (M): -0.457 -0.766 ----- 1.828 0.353 0.146 RESID 8 (P): ----- -0.001 ----- -2.793 -0.122 ----- RESID 9 (V): -2.896 0.010 ----- 2.674 -0.214 -0.676 RESID 10 (P): ----- -1.222 ----- 0.571 -0.361 ----- RESID 11 (P): ----- -0.151 ----- 1.451 -0.244 ----- RESID 12 (F): 3.875 -0.453 ----- -0.795 -3.418 0.967 RESID 13 (A): -3.230 -0.071 ----- -0.329 0.123 -0.636 RESID 14 (C): 2.211 0.111 ----- -1.252 15.995 0.528 RESID 15 (V): 3.076 -0.064 ----- -1.385 0.120 0.030 RESID 16 (K): 0.644 -0.133 ----- 1.421 1.865 0.066 RESID 17 (F): 4.381 0.173 ----- ----- -0.475 0.639 RESID 18 (C): -5.231 0.133 ----- ----- 12.570 -0.088 DATA CS_STAT_INFO N RMS: 2.778 ppm Count: 14 Average Difference: -0.600 +/- 2.814 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 17 Average Difference: 0.155 +/- 0.390 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.708 ppm Count: 14 Average Difference: 0.204 +/- 1.760 ppm DATA CS_STAT_INFO CB RMS: 6.956 ppm Count: 17 Average Difference: -3.112 +/- 6.413 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 14 Average Difference: -0.133 +/- 0.436 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 121.925 -1.722 RESID 2 (R): HA 4.406 4.406 4.485 -0.079 RESID 2 (R): CA 55.314 55.314 54.165 1.149 RESID 2 (R): CB 32.045 32.045 32.863 -0.818 RESID 2 (R): H 8.729 8.729 8.068 0.661 RESID 3 (C): N 124.206 124.206 121.035 3.171 RESID 3 (C): HA 4.227 4.227 3.974 0.253 RESID 3 (C): CA 58.289 58.289 60.174 -1.885 RESID 3 (C): CB 42.127 42.127 25.873 16.254 RESID 3 (C): H 9.237 9.237 8.447 0.790 RESID 4 (C): N 129.560 129.560 126.839 2.721 RESID 4 (C): HA 4.796 4.796 4.415 0.381 RESID 4 (C): CB 40.190 40.190 28.375 11.815 RESID 4 (C): H 8.979 8.979 9.125 -0.146 RESID 5 (L): N 123.287 123.287 120.096 3.191 RESID 5 (L): HA 4.368 4.368 4.646 -0.278 RESID 5 (L): CA 55.950 55.950 55.007 0.943 RESID 5 (L): CB 44.899 44.899 45.549 -0.650 RESID 5 (L): H 7.652 7.652 7.821 -0.169 RESID 6 (V): N 126.471 126.471 125.468 1.003 RESID 6 (V): HA 4.441 4.441 4.295 0.146 RESID 6 (V): CA 57.277 57.277 60.374 -3.098 RESID 6 (V): CB 34.170 34.170 33.668 0.502 RESID 6 (V): H 8.475 8.475 8.260 0.215 RESID 7 (M): N 125.079 125.079 126.056 -0.977 RESID 7 (M): HA 4.335 4.335 5.120 -0.785 RESID 7 (M): CA 54.526 54.526 52.826 1.700 RESID 7 (M): CB 34.112 34.112 33.661 0.451 RESID 7 (M): H 8.478 8.478 8.378 0.100 RESID 8 (P): HA 4.602 4.602 4.625 -0.023 RESID 8 (P): CA 61.549 61.549 64.385 -2.836 RESID 8 (P): CB 31.542 31.542 31.658 -0.116 RESID 9 (V): N 112.083 112.083 115.120 -3.037 RESID 9 (V): HA 4.420 4.420 4.418 0.002 RESID 9 (V): CA 60.032 60.032 57.212 2.820 RESID 9 (V): CB 32.492 32.492 32.646 -0.154 RESID 9 (V): H 6.646 6.646 7.334 -0.688 RESID 10 (P): HA 2.875 2.875 4.123 -1.248 RESID 10 (P): CA 61.584 61.584 61.101 0.483 RESID 10 (P): CB 30.139 30.139 30.495 -0.356 RESID 11 (P): HA 4.247 4.247 4.408 -0.161 RESID 11 (P): CA 63.725 63.725 62.267 1.458 RESID 11 (P): CB 32.597 32.597 32.856 -0.259 RESID 12 (F): N 123.347 123.347 119.562 3.785 RESID 12 (F): HA 4.227 4.227 4.689 -0.462 RESID 12 (F): CA 58.186 58.186 59.095 -0.909 RESID 12 (F): CB 35.143 35.143 38.590 -3.447 RESID 12 (F): H 9.193 9.193 8.229 0.964 RESID 13 (A): N 118.951 118.951 122.178 -3.227 RESID 13 (A): HA 4.154 4.154 4.256 -0.102 RESID 13 (A): CA 51.717 51.717 52.087 -0.370 RESID 13 (A): CB 19.667 19.667 19.578 0.089 RESID 13 (A): H 6.983 6.983 7.634 -0.651 RESID 14 (C): N 119.170 119.170 117.646 1.524 RESID 14 (C): HA 4.264 4.264 4.441 -0.177 RESID 14 (C): CA 58.350 58.350 59.762 -1.412 RESID 14 (C): CB 42.848 42.848 27.129 15.719 RESID 14 (C): H 8.719 8.719 8.363 0.356 RESID 15 (V): N 126.774 126.774 125.646 1.128 RESID 15 (V): HA 3.962 3.962 4.145 -0.183 RESID 15 (V): CA 62.738 62.738 63.214 -0.476 RESID 15 (V): CB 32.855 32.855 33.273 -0.418 RESID 15 (V): H 8.837 8.837 8.578 0.259 RESID 16 (K): N 120.776 120.776 120.707 0.069 RESID 16 (K): HA 4.368 4.368 4.676 -0.308 RESID 16 (K): CA 56.399 56.399 55.106 1.293 RESID 16 (K): CB 36.496 36.496 33.636 2.860 RESID 16 (K): H 7.315 7.315 7.521 -0.206 RESID 17 (F): N 127.566 127.566 125.200 2.366 RESID 17 (F): HA 4.751 4.751 4.879 -0.128 RESID 17 (F): CB 39.778 39.778 40.457 -0.679 RESID 17 (F): H 9.192 9.192 8.653 0.539 RESID 18 (C): N 120.458 120.458 127.427 -6.969 RESID 18 (C): HA 4.725 4.725 4.552 0.173 RESID 18 (C): CB 39.572 39.572 27.007 12.565 RESID 18 (C): H 9.067 9.067 8.925 0.142 N HA C CA CB H RESID 3 (C): 3.171 0.253 ----- -1.885 16.254 0.790 RESID 4 (C): 2.721 0.381 ----- ----- 11.815 -0.146 RESID 5 (L): 3.191 -0.278 ----- 0.943 -0.650 -0.169 RESID 6 (V): 1.003 0.146 ----- -3.098 0.502 0.215 RESID 7 (M): -0.977 -0.785 ----- 1.700 0.451 0.100 RESID 8 (P): ----- -0.023 ----- -2.836 -0.116 ----- RESID 9 (V): -3.037 0.002 ----- 2.820 -0.154 -0.688 RESID 10 (P): ----- -1.248 ----- 0.483 -0.356 ----- RESID 11 (P): ----- -0.161 ----- 1.458 -0.259 ----- RESID 12 (F): 3.785 -0.462 ----- -0.909 -3.447 0.964 RESID 13 (A): -3.227 -0.102 ----- -0.370 0.089 -0.651 RESID 14 (C): 1.524 -0.177 ----- -1.412 15.719 0.356 RESID 15 (V): 1.128 -0.183 ----- -0.476 -0.418 0.259 RESID 16 (K): 0.069 -0.308 ----- 1.293 2.860 -0.206 RESID 17 (F): 2.366 -0.128 ----- ----- -0.679 0.539 RESID 18 (C): -6.969 0.173 ----- ----- 12.565 0.142 DATA CS_STAT_INFO N RMS: 2.980 ppm Count: 14 Average Difference: -0.216 +/- 3.084 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 17 Average Difference: 0.175 +/- 0.389 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.721 ppm Count: 14 Average Difference: 0.081 +/- 1.784 ppm DATA CS_STAT_INFO CB RMS: 6.993 ppm Count: 17 Average Difference: -3.139 +/- 6.441 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 14 Average Difference: -0.155 +/- 0.497 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 120.990 -0.787 RESID 2 (R): HA 4.406 4.406 4.872 -0.466 RESID 2 (R): CA 55.314 55.314 54.501 0.813 RESID 2 (R): CB 32.045 32.045 33.496 -1.451 RESID 2 (R): H 8.729 8.729 8.421 0.308 RESID 3 (C): N 124.206 124.206 121.699 2.507 RESID 3 (C): HA 4.227 4.227 4.260 -0.033 RESID 3 (C): CA 58.289 58.289 60.473 -2.184 RESID 3 (C): CB 42.127 42.127 25.989 16.138 RESID 3 (C): H 9.237 9.237 8.800 0.437 RESID 4 (C): N 129.560 129.560 126.802 2.758 RESID 4 (C): HA 4.796 4.796 4.431 0.365 RESID 4 (C): CB 40.190 40.190 28.277 11.913 RESID 4 (C): H 8.979 8.979 9.073 -0.094 RESID 5 (L): N 123.287 123.287 119.877 3.410 RESID 5 (L): HA 4.368 4.368 4.597 -0.229 RESID 5 (L): CA 55.950 55.950 55.405 0.545 RESID 5 (L): CB 44.899 44.899 45.460 -0.561 RESID 5 (L): H 7.652 7.652 7.646 0.006 RESID 6 (V): N 126.471 126.471 125.693 0.778 RESID 6 (V): HA 4.441 4.441 4.189 0.252 RESID 6 (V): CA 57.277 57.277 60.136 -2.859 RESID 6 (V): CB 34.170 34.170 33.769 0.401 RESID 6 (V): H 8.475 8.475 8.224 0.251 RESID 7 (M): N 125.079 125.079 125.865 -0.786 RESID 7 (M): HA 4.335 4.335 5.086 -0.751 RESID 7 (M): CA 54.526 54.526 52.733 1.793 RESID 7 (M): CB 34.112 34.112 33.674 0.438 RESID 7 (M): H 8.478 8.478 8.305 0.173 RESID 8 (P): HA 4.602 4.602 4.612 -0.010 RESID 8 (P): CA 61.549 61.549 64.472 -2.922 RESID 8 (P): CB 31.542 31.542 31.651 -0.109 RESID 9 (V): N 112.083 112.083 114.767 -2.684 RESID 9 (V): HA 4.420 4.420 4.404 0.016 RESID 9 (V): CA 60.032 60.032 57.354 2.678 RESID 9 (V): CB 32.492 32.492 32.730 -0.238 RESID 9 (V): H 6.646 6.646 7.228 -0.582 RESID 10 (P): HA 2.875 2.875 4.112 -1.237 RESID 10 (P): CA 61.584 61.584 61.260 0.325 RESID 10 (P): CB 30.139 30.139 30.502 -0.363 RESID 11 (P): HA 4.247 4.247 4.406 -0.159 RESID 11 (P): CA 63.725 63.725 62.273 1.452 RESID 11 (P): CB 32.597 32.597 32.849 -0.252 RESID 12 (F): N 123.347 123.347 119.617 3.730 RESID 12 (F): HA 4.227 4.227 4.664 -0.437 RESID 12 (F): CA 58.186 58.186 59.089 -0.903 RESID 12 (F): CB 35.143 35.143 38.572 -3.429 RESID 12 (F): H 9.193 9.193 8.226 0.967 RESID 13 (A): N 118.951 118.951 122.173 -3.222 RESID 13 (A): HA 4.154 4.154 4.216 -0.062 RESID 13 (A): CA 51.717 51.717 52.036 -0.319 RESID 13 (A): CB 19.667 19.667 19.567 0.100 RESID 13 (A): H 6.983 6.983 7.615 -0.632 RESID 14 (C): N 119.170 119.170 117.382 1.788 RESID 14 (C): HA 4.264 4.264 4.215 0.049 RESID 14 (C): CA 58.350 58.350 59.423 -1.073 RESID 14 (C): CB 42.848 42.848 26.589 16.259 RESID 14 (C): H 8.719 8.719 8.205 0.514 RESID 15 (V): N 126.774 126.774 125.048 1.726 RESID 15 (V): HA 3.962 3.962 4.042 -0.080 RESID 15 (V): CA 62.738 62.738 63.030 -0.292 RESID 15 (V): CB 32.855 32.855 33.249 -0.394 RESID 15 (V): H 8.837 8.837 8.353 0.484 RESID 16 (K): N 120.776 120.776 120.692 0.084 RESID 16 (K): HA 4.368 4.368 4.559 -0.191 RESID 16 (K): CA 56.399 56.399 54.782 1.617 RESID 16 (K): CB 36.496 36.496 33.163 3.333 RESID 16 (K): H 7.315 7.315 7.257 0.058 RESID 17 (F): N 127.566 127.566 125.069 2.497 RESID 17 (F): HA 4.751 4.751 4.718 0.033 RESID 17 (F): CB 39.778 39.778 40.252 -0.473 RESID 17 (F): H 9.192 9.192 8.536 0.656 RESID 18 (C): N 120.458 120.458 126.470 -6.012 RESID 18 (C): HA 4.725 4.725 4.661 0.064 RESID 18 (C): CB 39.572 39.572 27.343 12.229 RESID 18 (C): H 9.067 9.067 9.157 -0.090 N HA C CA CB H RESID 3 (C): 2.507 -0.033 ----- -2.184 16.138 0.437 RESID 4 (C): 2.758 0.365 ----- ----- 11.913 -0.094 RESID 5 (L): 3.410 -0.229 ----- 0.545 -0.561 0.006 RESID 6 (V): 0.778 0.252 ----- -2.859 0.401 0.251 RESID 7 (M): -0.786 -0.751 ----- 1.793 0.438 0.173 RESID 8 (P): ----- -0.010 ----- -2.922 -0.109 ----- RESID 9 (V): -2.684 0.016 ----- 2.678 -0.238 -0.582 RESID 10 (P): ----- -1.237 ----- 0.325 -0.363 ----- RESID 11 (P): ----- -0.159 ----- 1.452 -0.252 ----- RESID 12 (F): 3.730 -0.437 ----- -0.903 -3.429 0.967 RESID 13 (A): -3.222 -0.062 ----- -0.319 0.100 -0.632 RESID 14 (C): 1.788 0.049 ----- -1.073 16.259 0.514 RESID 15 (V): 1.726 -0.080 ----- -0.292 -0.394 0.484 RESID 16 (K): 0.084 -0.191 ----- 1.617 3.333 0.058 RESID 17 (F): 2.497 0.033 ----- ----- -0.473 0.656 RESID 18 (C): -6.012 0.064 ----- ----- 12.229 -0.090 DATA CS_STAT_INFO N RMS: 2.770 ppm Count: 14 Average Difference: -0.413 +/- 2.842 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 17 Average Difference: 0.169 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.686 ppm Count: 14 Average Difference: 0.095 +/- 1.747 ppm DATA CS_STAT_INFO CB RMS: 7.040 ppm Count: 17 Average Difference: -3.149 +/- 6.490 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 14 Average Difference: -0.175 +/- 0.445 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): N 120.203 120.203 119.891 0.312 RESID 2 (R): HA 4.406 4.406 4.938 -0.532 RESID 2 (R): CA 55.314 55.314 53.404 1.910 RESID 2 (R): CB 32.045 32.045 32.778 -0.733 RESID 2 (R): H 8.729 8.729 8.487 0.242 RESID 3 (C): N 124.206 124.206 121.197 3.009 RESID 3 (C): HA 4.227 4.227 4.292 -0.065 RESID 3 (C): CA 58.289 58.289 60.382 -2.093 RESID 3 (C): CB 42.127 42.127 26.320 15.807 RESID 3 (C): H 9.237 9.237 8.810 0.427 RESID 4 (C): N 129.560 129.560 126.926 2.634 RESID 4 (C): HA 4.796 4.796 4.417 0.379 RESID 4 (C): CB 40.190 40.190 28.186 12.004 RESID 4 (C): H 8.979 8.979 9.091 -0.112 RESID 5 (L): N 123.287 123.287 119.758 3.529 RESID 5 (L): HA 4.368 4.368 4.595 -0.227 RESID 5 (L): CA 55.950 55.950 55.390 0.560 RESID 5 (L): CB 44.899 44.899 45.448 -0.549 RESID 5 (L): H 7.652 7.652 7.643 0.009 RESID 6 (V): N 126.471 126.471 125.562 0.909 RESID 6 (V): HA 4.441 4.441 4.185 0.256 RESID 6 (V): CA 57.277 57.277 60.135 -2.858 RESID 6 (V): CB 34.170 34.170 33.829 0.341 RESID 6 (V): H 8.475 8.475 8.225 0.250 RESID 7 (M): N 125.079 125.079 125.633 -0.554 RESID 7 (M): HA 4.335 4.335 5.105 -0.770 RESID 7 (M): CA 54.526 54.526 52.730 1.796 RESID 7 (M): CB 34.112 34.112 33.794 0.318 RESID 7 (M): H 8.478 8.478 8.312 0.166 RESID 8 (P): HA 4.602 4.602 4.517 0.085 RESID 8 (P): CA 61.549 61.549 64.365 -2.816 RESID 8 (P): CB 31.542 31.542 31.652 -0.110 RESID 9 (V): N 112.083 112.083 115.353 -3.270 RESID 9 (V): HA 4.420 4.420 4.737 -0.317 RESID 9 (V): CA 60.032 60.032 57.809 2.223 RESID 9 (V): CB 32.492 32.492 32.637 -0.145 RESID 9 (V): H 6.646 6.646 7.450 -0.804 RESID 10 (P): HA 2.875 2.875 3.987 -1.112 RESID 10 (P): CA 61.584 61.584 61.102 0.482 RESID 10 (P): CB 30.139 30.139 30.436 -0.298 RESID 11 (P): HA 4.247 4.247 4.173 0.074 RESID 11 (P): CA 63.725 63.725 62.192 1.533 RESID 11 (P): CB 32.597 32.597 32.748 -0.151 RESID 12 (F): N 123.347 123.347 119.150 4.197 RESID 12 (F): HA 4.227 4.227 4.711 -0.484 RESID 12 (F): CA 58.186 58.186 58.422 -0.236 RESID 12 (F): CB 35.143 35.143 38.229 -3.086 RESID 12 (F): H 9.193 9.193 7.720 1.473 RESID 13 (A): N 118.951 118.951 122.357 -3.406 RESID 13 (A): HA 4.154 4.154 4.212 -0.058 RESID 13 (A): CA 51.717 51.717 52.071 -0.354 RESID 13 (A): CB 19.667 19.667 19.628 0.039 RESID 13 (A): H 6.983 6.983 7.625 -0.642 RESID 14 (C): N 119.170 119.170 117.558 1.612 RESID 14 (C): HA 4.264 4.264 4.190 0.074 RESID 14 (C): CA 58.350 58.350 59.608 -1.258 RESID 14 (C): CB 42.848 42.848 26.704 16.144 RESID 14 (C): H 8.719 8.719 8.234 0.485 RESID 15 (V): N 126.774 126.774 124.794 1.980 RESID 15 (V): HA 3.962 3.962 4.111 -0.149 RESID 15 (V): CA 62.738 62.738 63.056 -0.318 RESID 15 (V): CB 32.855 32.855 33.164 -0.309 RESID 15 (V): H 8.837 8.837 8.329 0.508 RESID 16 (K): N 120.776 120.776 120.415 0.361 RESID 16 (K): HA 4.368 4.368 4.527 -0.159 RESID 16 (K): CA 56.399 56.399 54.666 1.734 RESID 16 (K): CB 36.496 36.496 33.226 3.270 RESID 16 (K): H 7.315 7.315 7.261 0.054 RESID 17 (F): N 127.566 127.566 124.686 2.880 RESID 17 (F): HA 4.751 4.751 4.708 0.043 RESID 17 (F): CB 39.778 39.778 40.178 -0.400 RESID 17 (F): H 9.192 9.192 8.539 0.653 RESID 18 (C): N 120.458 120.458 126.050 -5.592 RESID 18 (C): HA 4.725 4.725 4.723 0.002 RESID 18 (C): CB 39.572 39.572 27.055 12.517 RESID 18 (C): H 9.067 9.067 9.220 -0.153 N HA C CA CB H RESID 3 (C): 3.009 -0.065 ----- -2.093 15.807 0.427 RESID 4 (C): 2.634 0.379 ----- ----- 12.004 -0.112 RESID 5 (L): 3.529 -0.227 ----- 0.560 -0.549 0.009 RESID 6 (V): 0.909 0.256 ----- -2.858 0.341 0.250 RESID 7 (M): -0.554 -0.770 ----- 1.796 0.318 0.166 RESID 8 (P): ----- 0.085 ----- -2.816 -0.110 ----- RESID 9 (V): -3.270 -0.317 ----- 2.223 -0.145 -0.804 RESID 10 (P): ----- -1.112 ----- 0.482 -0.298 ----- RESID 11 (P): ----- 0.074 ----- 1.533 -0.151 ----- RESID 12 (F): 4.197 -0.484 ----- -0.236 -3.086 1.473 RESID 13 (A): -3.406 -0.058 ----- -0.354 0.039 -0.642 RESID 14 (C): 1.612 0.074 ----- -1.258 16.144 0.485 RESID 15 (V): 1.980 -0.149 ----- -0.318 -0.309 0.508 RESID 16 (K): 0.361 -0.159 ----- 1.734 3.270 0.054 RESID 17 (F): 2.880 0.043 ----- ----- -0.400 0.653 RESID 18 (C): -5.592 0.002 ----- ----- 12.517 -0.153 DATA CS_STAT_INFO N RMS: 2.876 ppm Count: 14 Average Difference: -0.614 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 17 Average Difference: 0.174 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.692 ppm Count: 14 Average Difference: -0.022 +/- 1.755 ppm DATA CS_STAT_INFO CB RMS: 7.000 ppm Count: 17 Average Difference: -3.215 +/- 6.409 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 14 Average Difference: -0.183 +/- 0.558 ppm