For BMRB entry 18757: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 120.516 0.391 RESID 2 (I): HA 4.494 4.494 4.532 -0.038 RESID 2 (I): CA 59.956 59.956 60.233 -0.277 RESID 2 (I): CB 40.197 40.197 40.412 -0.215 RESID 2 (I): H 7.927 7.927 7.500 0.427 RESID 3 (C): N 124.107 124.107 123.715 0.392 RESID 3 (C): HA 5.308 5.308 5.432 -0.124 RESID 3 (C): CA 56.013 56.013 57.670 -1.657 RESID 3 (C): H 8.899 8.899 8.576 0.323 RESID 4 (R): N 123.254 123.254 122.538 0.716 RESID 4 (R): HA 4.663 4.663 4.658 0.005 RESID 4 (R): CA 55.267 55.267 54.392 0.875 RESID 4 (R): CB 31.817 31.817 31.205 0.612 RESID 4 (R): H 8.714 8.714 8.865 -0.151 RESID 5 (C): N 123.464 123.464 126.435 -2.971 RESID 5 (C): HA 5.404 5.404 4.766 0.638 RESID 5 (C): CA 55.641 55.641 59.137 -3.496 RESID 5 (C): CB 46.464 46.464 25.747 20.717 RESID 5 (C): H 9.020 9.020 9.022 -0.002 RESID 6 (I): N 124.141 124.141 127.760 -3.619 RESID 6 (I): HA 4.364 4.364 4.303 0.061 RESID 6 (I): CA 60.712 60.712 61.002 -0.290 RESID 6 (I): CB 39.591 39.591 39.347 0.244 RESID 6 (I): H 8.780 8.780 8.932 -0.152 RESID 7 (C): HA 5.331 5.331 5.464 -0.133 RESID 7 (C): CA 55.862 55.862 57.915 -2.053 RESID 7 (C): H 9.135 9.135 8.902 0.233 RESID 8 (G): CA 45.142 45.142 45.547 -0.405 RESID 8 (G): H 8.588 8.588 8.817 -0.229 RESID 9 (R): HA 4.130 4.130 4.486 -0.356 RESID 9 (R): CA 57.376 57.376 57.270 0.106 RESID 9 (R): CB 29.621 29.621 30.032 -0.411 RESID 9 (R): H 8.873 8.873 8.346 0.527 RESID 10 (R): HA 4.339 4.339 4.474 -0.135 RESID 10 (R): CA 56.589 56.589 55.393 1.196 RESID 10 (R): CB 31.418 31.418 31.831 -0.413 RESID 10 (R): H 8.382 8.382 8.047 0.335 RESID 11 (I): N 119.146 119.146 122.833 -3.687 RESID 11 (I): HA 4.483 4.483 4.265 0.218 RESID 11 (I): CA 60.141 60.141 60.586 -0.445 RESID 11 (I): CB 40.197 40.197 38.153 2.045 RESID 11 (I): H 8.002 8.002 7.737 0.265 RESID 12 (C): HA 5.302 5.302 5.575 -0.273 RESID 12 (C): CA 56.013 56.013 57.655 -1.642 RESID 12 (C): H 8.821 8.821 8.600 0.221 RESID 13 (R): N 122.886 122.886 120.919 1.967 RESID 13 (R): HA 4.664 4.664 4.666 -0.002 RESID 13 (R): CA 55.267 55.267 54.585 0.682 RESID 13 (R): CB 31.817 31.817 32.229 -0.412 RESID 13 (R): H 8.680 8.680 9.004 -0.324 RESID 14 (C): N 123.464 123.464 124.349 -0.885 RESID 14 (C): HA 5.404 5.404 5.076 0.328 RESID 14 (C): CA 55.641 55.641 58.410 -2.769 RESID 14 (C): CB 46.464 46.464 26.176 20.288 RESID 14 (C): H 9.020 9.020 8.965 0.055 RESID 15 (I): N 124.141 124.141 122.547 1.594 RESID 15 (I): HA 4.362 4.362 4.560 -0.198 RESID 15 (I): CA 60.712 60.712 60.543 0.169 RESID 15 (I): CB 39.591 39.591 38.730 0.861 RESID 15 (I): H 8.780 8.780 8.587 0.193 RESID 16 (C): HA 5.547 5.547 5.374 0.173 RESID 16 (C): CA 55.098 55.098 58.291 -3.193 RESID 16 (C): H 8.973 8.973 9.016 -0.043 RESID 17 (G): N 111.815 111.815 113.052 -1.237 RESID 17 (G): CA 46.061 46.061 45.301 0.760 RESID 17 (G): H 8.760 8.760 8.666 0.094 N HA C CA CB H RESID 3 (C): 0.392 -0.124 ----- -1.657 ----- 0.323 RESID 4 (R): 0.716 0.005 ----- 0.875 0.612 -0.151 RESID 5 (C): -2.971 0.638 ----- -3.496 20.717 -0.002 RESID 6 (I): -3.619 0.061 ----- -0.290 0.244 -0.152 RESID 7 (C): ----- -0.133 ----- -2.053 ----- 0.233 RESID 8 (G): ----- ----- ----- -0.405 ----- -0.229 RESID 9 (R): ----- -0.356 ----- 0.106 -0.411 0.527 RESID 10 (R): ----- -0.135 ----- 1.196 -0.413 0.335 RESID 11 (I): -3.687 0.218 ----- -0.445 2.045 0.265 RESID 12 (C): ----- -0.273 ----- -1.642 ----- 0.221 RESID 13 (R): 1.967 -0.002 ----- 0.682 -0.412 -0.324 RESID 14 (C): -0.885 0.328 ----- -2.769 20.288 0.055 RESID 15 (I): 1.594 -0.198 ----- 0.169 0.861 0.193 RESID 16 (C): ----- 0.173 ----- -3.193 ----- -0.043 RESID 17 (G): -1.237 ----- ----- 0.760 ----- 0.094 DATA CS_STAT_INFO N RMS: 2.123 ppm Count: 10 Average Difference: 0.734 +/- 2.100 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: 0.022 +/- 0.247 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: 1.650 ppm Count: 16 Average Difference: 0.777 +/- 1.503 ppm DATA CS_STAT_INFO CB RMS: 9.202 ppm Count: 10 Average Difference: -4.331 +/- 8.558 ppm DATA CS_STAT_INFO HN RMS: 0.263 ppm Count: 16 Average Difference: -0.111 +/- 0.246 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 120.584 0.323 RESID 2 (I): HA 4.494 4.494 4.543 -0.049 RESID 2 (I): CA 59.956 59.956 60.349 -0.392 RESID 2 (I): CB 40.197 40.197 40.389 -0.192 RESID 2 (I): H 7.927 7.927 7.519 0.408 RESID 3 (C): N 124.107 124.107 124.350 -0.243 RESID 3 (C): HA 5.308 5.308 5.403 -0.095 RESID 3 (C): CA 56.013 56.013 57.662 -1.649 RESID 3 (C): H 8.899 8.899 8.678 0.221 RESID 4 (R): N 123.254 123.254 122.464 0.790 RESID 4 (R): HA 4.663 4.663 4.725 -0.062 RESID 4 (R): CA 55.267 55.267 55.388 -0.121 RESID 4 (R): CB 31.817 31.817 33.722 -1.905 RESID 4 (R): H 8.714 8.714 8.828 -0.114 RESID 5 (C): N 123.464 123.464 126.338 -2.874 RESID 5 (C): HA 5.404 5.404 4.921 0.483 RESID 5 (C): CA 55.641 55.641 58.498 -2.857 RESID 5 (C): CB 46.464 46.464 25.987 20.477 RESID 5 (C): H 9.020 9.020 8.961 0.059 RESID 6 (I): N 124.141 124.141 127.138 -2.997 RESID 6 (I): HA 4.364 4.364 4.341 0.022 RESID 6 (I): CA 60.712 60.712 60.986 -0.274 RESID 6 (I): CB 39.591 39.591 39.930 -0.339 RESID 6 (I): H 8.780 8.780 8.815 -0.035 RESID 7 (C): HA 5.331 5.331 5.554 -0.223 RESID 7 (C): CA 55.862 55.862 57.856 -1.994 RESID 7 (C): H 9.135 9.135 8.772 0.363 RESID 8 (G): CA 45.142 45.142 45.758 -0.616 RESID 8 (G): H 8.588 8.588 8.874 -0.286 RESID 9 (R): HA 4.130 4.130 4.573 -0.443 RESID 9 (R): CA 57.376 57.376 57.596 -0.220 RESID 9 (R): CB 29.621 29.621 30.830 -1.209 RESID 9 (R): H 8.873 8.873 8.257 0.616 RESID 10 (R): HA 4.339 4.339 4.459 -0.120 RESID 10 (R): CA 56.589 56.589 55.709 0.880 RESID 10 (R): CB 31.418 31.418 31.840 -0.422 RESID 10 (R): H 8.382 8.382 7.974 0.408 RESID 11 (I): N 119.146 119.146 121.788 -2.642 RESID 11 (I): HA 4.483 4.483 4.321 0.162 RESID 11 (I): CA 60.141 60.141 60.666 -0.525 RESID 11 (I): CB 40.197 40.197 39.325 0.872 RESID 11 (I): H 8.002 8.002 7.683 0.319 RESID 12 (C): HA 5.302 5.302 5.643 -0.341 RESID 12 (C): CA 56.013 56.013 57.562 -1.549 RESID 12 (C): H 8.821 8.821 8.594 0.227 RESID 13 (R): N 122.886 122.886 121.682 1.204 RESID 13 (R): HA 4.664 4.664 4.640 0.024 RESID 13 (R): CA 55.267 55.267 56.342 -1.075 RESID 13 (R): CB 31.817 31.817 32.728 -0.911 RESID 13 (R): H 8.680 8.680 9.049 -0.369 RESID 14 (C): N 123.464 123.464 126.230 -2.766 RESID 14 (C): HA 5.404 5.404 5.032 0.372 RESID 14 (C): CA 55.641 55.641 58.176 -2.535 RESID 14 (C): CB 46.464 46.464 25.787 20.677 RESID 14 (C): H 9.020 9.020 8.782 0.238 RESID 15 (I): N 124.141 124.141 126.049 -1.908 RESID 15 (I): HA 4.362 4.362 4.479 -0.117 RESID 15 (I): CA 60.712 60.712 60.531 0.181 RESID 15 (I): CB 39.591 39.591 40.576 -0.985 RESID 15 (I): H 8.780 8.780 9.054 -0.274 RESID 16 (C): HA 5.547 5.547 5.159 0.388 RESID 16 (C): CA 55.098 55.098 58.325 -3.227 RESID 16 (C): H 8.973 8.973 9.059 -0.086 RESID 17 (G): N 111.815 111.815 113.539 -1.724 RESID 17 (G): CA 46.061 46.061 45.677 0.384 RESID 17 (G): H 8.760 8.760 8.986 -0.226 N HA C CA CB H RESID 3 (C): -0.243 -0.095 ----- -1.649 ----- 0.221 RESID 4 (R): 0.790 -0.062 ----- -0.121 -1.905 -0.114 RESID 5 (C): -2.874 0.483 ----- -2.857 20.477 0.059 RESID 6 (I): -2.997 0.022 ----- -0.274 -0.339 -0.035 RESID 7 (C): ----- -0.223 ----- -1.994 ----- 0.363 RESID 8 (G): ----- ----- ----- -0.616 ----- -0.286 RESID 9 (R): ----- -0.443 ----- -0.220 -1.209 0.616 RESID 10 (R): ----- -0.120 ----- 0.880 -0.422 0.408 RESID 11 (I): -2.642 0.162 ----- -0.525 0.872 0.319 RESID 12 (C): ----- -0.341 ----- -1.549 ----- 0.227 RESID 13 (R): 1.204 0.024 ----- -1.075 -0.911 -0.369 RESID 14 (C): -2.766 0.372 ----- -2.535 20.677 0.238 RESID 15 (I): -1.908 -0.117 ----- 0.181 -0.985 -0.274 RESID 16 (C): ----- 0.388 ----- -3.227 ----- -0.086 RESID 17 (G): -1.724 ----- ----- 0.384 ----- -0.226 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 10 Average Difference: 1.284 +/- 1.641 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 18 Average Difference: 0.001 +/- 0.247 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: 1.524 ppm Count: 16 Average Difference: 0.974 +/- 1.210 ppm DATA CS_STAT_INFO CB RMS: 9.246 ppm Count: 10 Average Difference: -3.606 +/- 8.974 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 16 Average Difference: -0.092 +/- 0.299 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.621 -0.714 RESID 2 (I): HA 4.494 4.494 4.420 0.074 RESID 2 (I): CA 59.956 59.956 60.398 -0.441 RESID 2 (I): CB 40.197 40.197 40.708 -0.511 RESID 2 (I): H 7.927 7.927 7.583 0.344 RESID 3 (C): N 124.107 124.107 123.021 1.086 RESID 3 (C): HA 5.308 5.308 5.382 -0.074 RESID 3 (C): CA 56.013 56.013 57.733 -1.720 RESID 3 (C): H 8.899 8.899 8.701 0.198 RESID 4 (R): N 123.254 123.254 122.763 0.491 RESID 4 (R): HA 4.663 4.663 4.683 -0.020 RESID 4 (R): CA 55.267 55.267 54.098 1.169 RESID 4 (R): CB 31.817 31.817 31.194 0.623 RESID 4 (R): H 8.714 8.714 9.143 -0.429 RESID 5 (C): N 123.464 123.464 126.819 -3.355 RESID 5 (C): HA 5.404 5.404 4.816 0.588 RESID 5 (C): CA 55.641 55.641 58.837 -3.196 RESID 5 (C): CB 46.464 46.464 25.935 20.529 RESID 5 (C): H 9.020 9.020 8.987 0.033 RESID 6 (I): N 124.141 124.141 127.378 -3.237 RESID 6 (I): HA 4.364 4.364 4.315 0.049 RESID 6 (I): CA 60.712 60.712 59.912 0.800 RESID 6 (I): CB 39.591 39.591 38.703 0.888 RESID 6 (I): H 8.780 8.780 8.934 -0.154 RESID 7 (C): HA 5.331 5.331 5.217 0.114 RESID 7 (C): CA 55.862 55.862 58.008 -2.146 RESID 7 (C): H 9.135 9.135 8.822 0.313 RESID 8 (G): CA 45.142 45.142 45.215 -0.073 RESID 8 (G): H 8.588 8.588 8.711 -0.123 RESID 9 (R): HA 4.130 4.130 4.357 -0.227 RESID 9 (R): CA 57.376 57.376 57.819 -0.443 RESID 9 (R): CB 29.621 29.621 30.503 -0.882 RESID 9 (R): H 8.873 8.873 8.193 0.680 RESID 10 (R): HA 4.339 4.339 4.391 -0.052 RESID 10 (R): CA 56.589 56.589 56.078 0.511 RESID 10 (R): CB 31.418 31.418 31.652 -0.234 RESID 10 (R): H 8.382 8.382 7.915 0.467 RESID 11 (I): N 119.146 119.146 122.720 -3.574 RESID 11 (I): HA 4.483 4.483 4.132 0.351 RESID 11 (I): CA 60.141 60.141 61.578 -1.437 RESID 11 (I): CB 40.197 40.197 38.591 1.606 RESID 11 (I): H 8.002 8.002 7.799 0.203 RESID 12 (C): HA 5.302 5.302 5.415 -0.113 RESID 12 (C): CA 56.013 56.013 57.609 -1.596 RESID 12 (C): H 8.821 8.821 8.384 0.437 RESID 13 (R): N 122.886 122.886 122.285 0.601 RESID 13 (R): HA 4.664 4.664 4.708 -0.044 RESID 13 (R): CA 55.267 55.267 54.328 0.939 RESID 13 (R): CB 31.817 31.817 31.542 0.275 RESID 13 (R): H 8.680 8.680 9.285 -0.605 RESID 14 (C): N 123.464 123.464 126.842 -3.378 RESID 14 (C): HA 5.404 5.404 4.991 0.413 RESID 14 (C): CA 55.641 55.641 58.944 -3.303 RESID 14 (C): CB 46.464 46.464 26.050 20.414 RESID 14 (C): H 9.020 9.020 9.025 -0.005 RESID 15 (I): N 124.141 124.141 126.771 -2.630 RESID 15 (I): HA 4.362 4.362 4.359 0.003 RESID 15 (I): CA 60.712 60.712 60.292 0.420 RESID 15 (I): CB 39.591 39.591 40.480 -0.889 RESID 15 (I): H 8.780 8.780 8.778 0.002 RESID 16 (C): HA 5.547 5.547 5.165 0.382 RESID 16 (C): CA 55.098 55.098 58.022 -2.924 RESID 16 (C): H 8.973 8.973 9.005 -0.032 RESID 17 (G): N 111.815 111.815 113.088 -1.273 RESID 17 (G): CA 46.061 46.061 45.643 0.418 RESID 17 (G): H 8.760 8.760 8.925 -0.165 N HA C CA CB H RESID 3 (C): 1.086 -0.074 ----- -1.720 ----- 0.198 RESID 4 (R): 0.491 -0.020 ----- 1.169 0.623 -0.429 RESID 5 (C): -3.355 0.588 ----- -3.196 20.529 0.033 RESID 6 (I): -3.237 0.049 ----- 0.800 0.888 -0.154 RESID 7 (C): ----- 0.114 ----- -2.146 ----- 0.313 RESID 8 (G): ----- ----- ----- -0.073 ----- -0.123 RESID 9 (R): ----- -0.227 ----- -0.443 -0.882 0.680 RESID 10 (R): ----- -0.052 ----- 0.511 -0.234 0.467 RESID 11 (I): -3.574 0.351 ----- -1.437 1.606 0.203 RESID 12 (C): ----- -0.113 ----- -1.596 ----- 0.437 RESID 13 (R): 0.601 -0.044 ----- 0.939 0.275 -0.605 RESID 14 (C): -3.378 0.413 ----- -3.303 20.414 -0.005 RESID 15 (I): -2.630 0.003 ----- 0.420 -0.889 0.002 RESID 16 (C): ----- 0.382 ----- -2.924 ----- -0.032 RESID 17 (G): -1.273 ----- ----- 0.418 ----- -0.165 DATA CS_STAT_INFO N RMS: 2.382 ppm Count: 10 Average Difference: 1.598 +/- 1.862 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: -0.050 +/- 0.243 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: 1.691 ppm Count: 16 Average Difference: 0.814 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 9.186 ppm Count: 10 Average Difference: -4.182 +/- 8.622 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 16 Average Difference: -0.073 +/- 0.337 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.326 -0.419 RESID 2 (I): HA 4.494 4.494 4.420 0.074 RESID 2 (I): CA 59.956 59.956 60.319 -0.363 RESID 2 (I): CB 40.197 40.197 40.880 -0.683 RESID 2 (I): H 7.927 7.927 7.562 0.365 RESID 3 (C): N 124.107 124.107 122.859 1.248 RESID 3 (C): HA 5.308 5.308 5.234 0.074 RESID 3 (C): CA 56.013 56.013 57.670 -1.657 RESID 3 (C): H 8.899 8.899 8.700 0.199 RESID 4 (R): N 123.254 123.254 123.554 -0.300 RESID 4 (R): HA 4.663 4.663 4.528 0.135 RESID 4 (R): CA 55.267 55.267 54.540 0.727 RESID 4 (R): CB 31.817 31.817 29.795 2.022 RESID 4 (R): H 8.714 8.714 9.077 -0.363 RESID 5 (C): N 123.464 123.464 126.458 -2.994 RESID 5 (C): HA 5.404 5.404 5.375 0.029 RESID 5 (C): CA 55.641 55.641 57.442 -1.801 RESID 5 (C): CB 46.464 46.464 27.202 19.262 RESID 5 (C): H 9.020 9.020 8.558 0.462 RESID 6 (I): N 124.141 124.141 121.400 2.741 RESID 6 (I): HA 4.364 4.364 4.712 -0.348 RESID 6 (I): CA 60.712 60.712 59.750 0.962 RESID 6 (I): CB 39.591 39.591 40.859 -1.268 RESID 6 (I): H 8.780 8.780 8.975 -0.195 RESID 7 (C): HA 5.331 5.331 5.145 0.186 RESID 7 (C): CA 55.862 55.862 58.288 -2.426 RESID 7 (C): H 9.135 9.135 8.713 0.422 RESID 8 (G): CA 45.142 45.142 45.435 -0.293 RESID 8 (G): H 8.588 8.588 9.088 -0.500 RESID 9 (R): HA 4.130 4.130 4.439 -0.309 RESID 9 (R): CA 57.376 57.376 57.631 -0.255 RESID 9 (R): CB 29.621 29.621 30.910 -1.289 RESID 9 (R): H 8.873 8.873 8.441 0.432 RESID 10 (R): HA 4.339 4.339 4.384 -0.045 RESID 10 (R): CA 56.589 56.589 56.227 0.361 RESID 10 (R): CB 31.418 31.418 31.301 0.117 RESID 10 (R): H 8.382 8.382 7.765 0.617 RESID 11 (I): N 119.146 119.146 122.477 -3.331 RESID 11 (I): HA 4.483 4.483 4.280 0.203 RESID 11 (I): CA 60.141 60.141 61.166 -1.025 RESID 11 (I): CB 40.197 40.197 39.321 0.876 RESID 11 (I): H 8.002 8.002 7.953 0.049 RESID 12 (C): HA 5.302 5.302 5.223 0.079 RESID 12 (C): CA 56.013 56.013 57.584 -1.571 RESID 12 (C): H 8.821 8.821 8.385 0.436 RESID 13 (R): N 122.886 122.886 122.033 0.853 RESID 13 (R): HA 4.664 4.664 4.735 -0.071 RESID 13 (R): CA 55.267 55.267 55.158 0.109 RESID 13 (R): CB 31.817 31.817 32.588 -0.771 RESID 13 (R): H 8.680 8.680 9.172 -0.492 RESID 14 (C): N 123.464 123.464 127.007 -3.543 RESID 14 (C): HA 5.404 5.404 4.995 0.409 RESID 14 (C): CA 55.641 55.641 58.134 -2.493 RESID 14 (C): CB 46.464 46.464 26.675 19.789 RESID 14 (C): H 9.020 9.020 9.030 -0.010 RESID 15 (I): N 124.141 124.141 126.668 -2.527 RESID 15 (I): HA 4.362 4.362 4.260 0.102 RESID 15 (I): CA 60.712 60.712 59.528 1.184 RESID 15 (I): CB 39.591 39.591 37.914 1.677 RESID 15 (I): H 8.780 8.780 8.844 -0.064 RESID 16 (C): HA 5.547 5.547 4.844 0.703 RESID 16 (C): CA 55.098 55.098 58.913 -3.815 RESID 16 (C): H 8.973 8.973 9.023 -0.050 RESID 17 (G): N 111.815 111.815 113.316 -1.501 RESID 17 (G): CA 46.061 46.061 45.372 0.689 RESID 17 (G): H 8.760 8.760 9.154 -0.394 N HA C CA CB H RESID 3 (C): 1.248 0.074 ----- -1.657 ----- 0.199 RESID 4 (R): -0.300 0.135 ----- 0.727 2.022 -0.363 RESID 5 (C): -2.994 0.029 ----- -1.801 19.262 0.462 RESID 6 (I): 2.741 -0.348 ----- 0.962 -1.268 -0.195 RESID 7 (C): ----- 0.186 ----- -2.426 ----- 0.422 RESID 8 (G): ----- ----- ----- -0.293 ----- -0.500 RESID 9 (R): ----- -0.309 ----- -0.255 -1.289 0.432 RESID 10 (R): ----- -0.045 ----- 0.361 0.117 0.617 RESID 11 (I): -3.331 0.203 ----- -1.025 0.876 0.049 RESID 12 (C): ----- 0.079 ----- -1.571 ----- 0.436 RESID 13 (R): 0.853 -0.071 ----- 0.109 -0.771 -0.492 RESID 14 (C): -3.543 0.409 ----- -2.493 19.789 -0.010 RESID 15 (I): -2.527 0.102 ----- 1.184 1.677 -0.064 RESID 16 (C): ----- 0.703 ----- -3.815 ----- -0.050 RESID 17 (G): -1.501 ----- ----- 0.689 ----- -0.394 DATA CS_STAT_INFO N RMS: 2.265 ppm Count: 10 Average Difference: 0.977 +/- 2.154 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 18 Average Difference: -0.046 +/- 0.254 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: 1.579 ppm Count: 16 Average Difference: 0.729 +/- 1.447 ppm DATA CS_STAT_INFO CB RMS: 8.801 ppm Count: 10 Average Difference: -3.973 +/- 8.278 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 16 Average Difference: -0.057 +/- 0.374 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 122.015 -1.108 RESID 2 (I): HA 4.494 4.494 4.498 -0.004 RESID 2 (I): CA 59.956 59.956 59.626 0.331 RESID 2 (I): CB 40.197 40.197 40.055 0.142 RESID 2 (I): H 7.927 7.927 7.609 0.318 RESID 3 (C): N 124.107 124.107 123.474 0.633 RESID 3 (C): HA 5.308 5.308 5.391 -0.083 RESID 3 (C): CA 56.013 56.013 57.666 -1.653 RESID 3 (C): H 8.899 8.899 8.789 0.110 RESID 4 (R): N 123.254 123.254 122.063 1.191 RESID 4 (R): HA 4.663 4.663 4.653 0.010 RESID 4 (R): CA 55.267 55.267 54.816 0.451 RESID 4 (R): CB 31.817 31.817 31.527 0.290 RESID 4 (R): H 8.714 8.714 9.031 -0.317 RESID 5 (C): N 123.464 123.464 124.573 -1.109 RESID 5 (C): HA 5.404 5.404 4.938 0.466 RESID 5 (C): CA 55.641 55.641 58.637 -2.996 RESID 5 (C): CB 46.464 46.464 26.137 20.326 RESID 5 (C): H 9.020 9.020 9.055 -0.035 RESID 6 (I): N 124.141 124.141 123.096 1.045 RESID 6 (I): HA 4.364 4.364 4.681 -0.317 RESID 6 (I): CA 60.712 60.712 60.310 0.402 RESID 6 (I): CB 39.591 39.591 39.474 0.117 RESID 6 (I): H 8.780 8.780 8.601 0.179 RESID 7 (C): HA 5.331 5.331 5.459 -0.128 RESID 7 (C): CA 55.862 55.862 58.030 -2.168 RESID 7 (C): H 9.135 9.135 8.883 0.252 RESID 8 (G): CA 45.142 45.142 45.434 -0.292 RESID 8 (G): H 8.588 8.588 8.681 -0.093 RESID 9 (R): HA 4.130 4.130 4.382 -0.252 RESID 9 (R): CA 57.376 57.376 57.575 -0.199 RESID 9 (R): CB 29.621 29.621 30.468 -0.847 RESID 9 (R): H 8.873 8.873 8.145 0.728 RESID 10 (R): HA 4.339 4.339 4.496 -0.157 RESID 10 (R): CA 56.589 56.589 55.801 0.788 RESID 10 (R): CB 31.418 31.418 31.712 -0.294 RESID 10 (R): H 8.382 8.382 8.135 0.247 RESID 11 (I): N 119.146 119.146 120.666 -1.520 RESID 11 (I): HA 4.483 4.483 4.415 0.068 RESID 11 (I): CA 60.141 60.141 60.316 -0.175 RESID 11 (I): CB 40.197 40.197 40.611 -0.414 RESID 11 (I): H 8.002 8.002 7.675 0.327 RESID 12 (C): HA 5.302 5.302 5.481 -0.179 RESID 12 (C): CA 56.013 56.013 57.661 -1.648 RESID 12 (C): H 8.821 8.821 8.643 0.178 RESID 13 (R): N 122.886 122.886 121.995 0.891 RESID 13 (R): HA 4.664 4.664 4.678 -0.014 RESID 13 (R): CA 55.267 55.267 55.056 0.211 RESID 13 (R): CB 31.817 31.817 31.910 -0.093 RESID 13 (R): H 8.680 8.680 9.019 -0.339 RESID 14 (C): N 123.464 123.464 126.396 -2.932 RESID 14 (C): HA 5.404 5.404 5.134 0.270 RESID 14 (C): CA 55.641 55.641 58.916 -3.275 RESID 14 (C): CB 46.464 46.464 26.204 20.260 RESID 14 (C): H 9.020 9.020 8.918 0.102 RESID 15 (I): N 124.141 124.141 126.673 -2.532 RESID 15 (I): HA 4.362 4.362 4.451 -0.089 RESID 15 (I): CA 60.712 60.712 59.682 1.030 RESID 15 (I): CB 39.591 39.591 41.182 -1.591 RESID 15 (I): H 8.780 8.780 8.847 -0.067 RESID 16 (C): HA 5.547 5.547 5.072 0.475 RESID 16 (C): CA 55.098 55.098 58.351 -3.253 RESID 16 (C): H 8.973 8.973 9.021 -0.048 RESID 17 (G): N 111.815 111.815 113.604 -1.789 RESID 17 (G): CA 46.061 46.061 45.681 0.380 RESID 17 (G): H 8.760 8.760 9.143 -0.383 N HA C CA CB H RESID 3 (C): 0.633 -0.083 ----- -1.653 ----- 0.110 RESID 4 (R): 1.191 0.010 ----- 0.451 0.290 -0.317 RESID 5 (C): -1.109 0.466 ----- -2.996 20.326 -0.035 RESID 6 (I): 1.045 -0.317 ----- 0.402 0.117 0.179 RESID 7 (C): ----- -0.128 ----- -2.168 ----- 0.252 RESID 8 (G): ----- ----- ----- -0.292 ----- -0.093 RESID 9 (R): ----- -0.252 ----- -0.199 -0.847 0.728 RESID 10 (R): ----- -0.157 ----- 0.788 -0.294 0.247 RESID 11 (I): -1.520 0.068 ----- -0.175 -0.414 0.327 RESID 12 (C): ----- -0.179 ----- -1.648 ----- 0.178 RESID 13 (R): 0.891 -0.014 ----- 0.211 -0.093 -0.339 RESID 14 (C): -2.932 0.270 ----- -3.275 20.260 0.102 RESID 15 (I): -2.532 -0.089 ----- 1.030 -1.591 -0.067 RESID 16 (C): ----- 0.475 ----- -3.253 ----- -0.048 RESID 17 (G): -1.789 ----- ----- 0.380 ----- -0.383 DATA CS_STAT_INFO N RMS: 1.633 ppm Count: 10 Average Difference: 0.723 +/- 1.544 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 18 Average Difference: 0.034 +/- 0.240 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: 16 Average Difference: 0.754 +/- 1.502 ppm DATA CS_STAT_INFO CB RMS: 9.095 ppm Count: 10 Average Difference: -3.790 +/- 8.715 ppm DATA CS_STAT_INFO HN RMS: 0.288 ppm Count: 16 Average Difference: -0.072 +/- 0.288 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 120.953 -0.046 RESID 2 (I): HA 4.494 4.494 4.630 -0.136 RESID 2 (I): CA 59.956 59.956 59.590 0.366 RESID 2 (I): CB 40.197 40.197 40.893 -0.696 RESID 2 (I): H 7.927 7.927 7.294 0.633 RESID 3 (C): N 124.107 124.107 123.809 0.298 RESID 3 (C): HA 5.308 5.308 5.022 0.286 RESID 3 (C): CA 56.013 56.013 57.585 -1.572 RESID 3 (C): H 8.899 8.899 8.403 0.496 RESID 4 (R): N 123.254 123.254 122.471 0.783 RESID 4 (R): HA 4.663 4.663 4.659 0.004 RESID 4 (R): CA 55.267 55.267 54.819 0.448 RESID 4 (R): CB 31.817 31.817 31.776 0.042 RESID 4 (R): H 8.714 8.714 8.877 -0.163 RESID 5 (C): N 123.464 123.464 124.595 -1.131 RESID 5 (C): HA 5.404 5.404 5.079 0.325 RESID 5 (C): CA 55.641 55.641 58.729 -3.088 RESID 5 (C): CB 46.464 46.464 25.780 20.684 RESID 5 (C): H 9.020 9.020 9.016 0.004 RESID 6 (I): N 124.141 124.141 122.694 1.447 RESID 6 (I): HA 4.364 4.364 4.685 -0.321 RESID 6 (I): CA 60.712 60.712 60.282 0.430 RESID 6 (I): CB 39.591 39.591 40.291 -0.700 RESID 6 (I): H 8.780 8.780 8.800 -0.020 RESID 7 (C): HA 5.331 5.331 5.251 0.080 RESID 7 (C): CA 55.862 55.862 58.235 -2.373 RESID 7 (C): H 9.135 9.135 8.678 0.457 RESID 8 (G): CA 45.142 45.142 45.978 -0.837 RESID 8 (G): H 8.588 8.588 8.994 -0.406 RESID 9 (R): HA 4.130 4.130 4.425 -0.295 RESID 9 (R): CA 57.376 57.376 57.871 -0.495 RESID 9 (R): CB 29.621 29.621 30.564 -0.943 RESID 9 (R): H 8.873 8.873 8.478 0.395 RESID 10 (R): HA 4.339 4.339 4.404 -0.065 RESID 10 (R): CA 56.589 56.589 56.036 0.553 RESID 10 (R): CB 31.418 31.418 31.641 -0.223 RESID 10 (R): H 8.382 8.382 7.931 0.451 RESID 11 (I): N 119.146 119.146 121.929 -2.783 RESID 11 (I): HA 4.483 4.483 4.391 0.092 RESID 11 (I): CA 60.141 60.141 60.346 -0.205 RESID 11 (I): CB 40.197 40.197 40.358 -0.161 RESID 11 (I): H 8.002 8.002 7.621 0.381 RESID 12 (C): HA 5.302 5.302 5.438 -0.136 RESID 12 (C): CA 56.013 56.013 57.651 -1.637 RESID 12 (C): H 8.821 8.821 8.711 0.110 RESID 13 (R): N 122.886 122.886 120.882 2.004 RESID 13 (R): HA 4.664 4.664 4.697 -0.033 RESID 13 (R): CA 55.267 55.267 55.122 0.145 RESID 13 (R): CB 31.817 31.817 33.461 -1.644 RESID 13 (R): H 8.680 8.680 9.205 -0.525 RESID 14 (C): N 123.464 123.464 124.259 -0.795 RESID 14 (C): HA 5.404 5.404 4.940 0.464 RESID 14 (C): CA 55.641 55.641 58.854 -3.213 RESID 14 (C): CB 46.464 46.464 26.156 20.308 RESID 14 (C): H 9.020 9.020 8.988 0.032 RESID 15 (I): N 124.141 124.141 126.112 -1.971 RESID 15 (I): HA 4.362 4.362 4.449 -0.087 RESID 15 (I): CA 60.712 60.712 60.457 0.255 RESID 15 (I): CB 39.591 39.591 40.436 -0.845 RESID 15 (I): H 8.780 8.780 9.039 -0.259 RESID 16 (C): HA 5.547 5.547 4.839 0.708 RESID 16 (C): CA 55.098 55.098 58.725 -3.627 RESID 16 (C): H 8.973 8.973 9.088 -0.115 RESID 17 (G): N 111.815 111.815 113.393 -1.578 RESID 17 (G): CA 46.061 46.061 45.381 0.680 RESID 17 (G): H 8.760 8.760 8.924 -0.164 N HA C CA CB H RESID 3 (C): 0.298 0.286 ----- -1.572 ----- 0.496 RESID 4 (R): 0.783 0.004 ----- 0.448 0.042 -0.163 RESID 5 (C): -1.131 0.325 ----- -3.088 20.684 0.004 RESID 6 (I): 1.447 -0.321 ----- 0.430 -0.700 -0.020 RESID 7 (C): ----- 0.080 ----- -2.373 ----- 0.457 RESID 8 (G): ----- ----- ----- -0.837 ----- -0.406 RESID 9 (R): ----- -0.295 ----- -0.495 -0.943 0.395 RESID 10 (R): ----- -0.065 ----- 0.553 -0.223 0.451 RESID 11 (I): -2.783 0.092 ----- -0.205 -0.161 0.381 RESID 12 (C): ----- -0.136 ----- -1.637 ----- 0.110 RESID 13 (R): 2.004 -0.033 ----- 0.145 -1.644 -0.525 RESID 14 (C): -0.795 0.464 ----- -3.213 20.308 0.032 RESID 15 (I): -1.971 -0.087 ----- 0.255 -0.845 -0.259 RESID 16 (C): ----- 0.708 ----- -3.627 ----- -0.115 RESID 17 (G): -1.578 ----- ----- 0.680 ----- -0.164 DATA CS_STAT_INFO N RMS: 1.511 ppm Count: 10 Average Difference: 0.377 +/- 1.543 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 18 Average Difference: -0.027 +/- 0.286 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: 1.699 ppm Count: 16 Average Difference: 0.886 +/- 1.497 ppm DATA CS_STAT_INFO CB RMS: 9.196 ppm Count: 10 Average Difference: -3.582 +/- 8.927 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 16 Average Difference: -0.082 +/- 0.350 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 120.973 -0.066 RESID 2 (I): HA 4.494 4.494 4.666 -0.172 RESID 2 (I): CA 59.956 59.956 60.303 -0.347 RESID 2 (I): CB 40.197 40.197 41.332 -1.135 RESID 2 (I): H 7.927 7.927 7.565 0.362 RESID 3 (C): N 124.107 124.107 124.510 -0.403 RESID 3 (C): HA 5.308 5.308 5.269 0.039 RESID 3 (C): CA 56.013 56.013 57.561 -1.548 RESID 3 (C): H 8.899 8.899 8.397 0.502 RESID 4 (R): N 123.254 123.254 122.561 0.693 RESID 4 (R): HA 4.663 4.663 4.722 -0.059 RESID 4 (R): CA 55.267 55.267 55.189 0.078 RESID 4 (R): CB 31.817 31.817 31.773 0.044 RESID 4 (R): H 8.714 8.714 9.174 -0.460 RESID 5 (C): N 123.464 123.464 126.105 -2.641 RESID 5 (C): HA 5.404 5.404 5.260 0.144 RESID 5 (C): CA 55.641 55.641 57.987 -2.346 RESID 5 (C): CB 46.464 46.464 26.855 19.609 RESID 5 (C): H 9.020 9.020 8.932 0.088 RESID 6 (I): N 124.141 124.141 122.852 1.289 RESID 6 (I): HA 4.364 4.364 4.680 -0.316 RESID 6 (I): CA 60.712 60.712 60.563 0.149 RESID 6 (I): CB 39.591 39.591 39.997 -0.406 RESID 6 (I): H 8.780 8.780 8.684 0.096 RESID 7 (C): HA 5.331 5.331 5.264 0.067 RESID 7 (C): CA 55.862 55.862 58.178 -2.316 RESID 7 (C): H 9.135 9.135 8.625 0.510 RESID 8 (G): CA 45.142 45.142 45.237 -0.095 RESID 8 (G): H 8.588 8.588 8.866 -0.278 RESID 9 (R): HA 4.130 4.130 4.300 -0.170 RESID 9 (R): CA 57.376 57.376 57.641 -0.265 RESID 9 (R): CB 29.621 29.621 30.677 -1.056 RESID 9 (R): H 8.873 8.873 8.154 0.719 RESID 10 (R): HA 4.339 4.339 4.394 -0.055 RESID 10 (R): CA 56.589 56.589 56.417 0.172 RESID 10 (R): CB 31.418 31.418 31.039 0.379 RESID 10 (R): H 8.382 8.382 7.842 0.540 RESID 11 (I): N 119.146 119.146 123.519 -4.373 RESID 11 (I): HA 4.483 4.483 4.245 0.238 RESID 11 (I): CA 60.141 60.141 60.749 -0.609 RESID 11 (I): CB 40.197 40.197 38.395 1.802 RESID 11 (I): H 8.002 8.002 8.019 -0.017 RESID 12 (C): HA 5.302 5.302 5.346 -0.044 RESID 12 (C): CA 56.013 56.013 57.492 -1.480 RESID 12 (C): H 8.821 8.821 8.371 0.450 RESID 13 (R): N 122.886 122.886 122.049 0.837 RESID 13 (R): HA 4.664 4.664 4.737 -0.073 RESID 13 (R): CA 55.267 55.267 55.407 -0.141 RESID 13 (R): CB 31.817 31.817 32.528 -0.711 RESID 13 (R): H 8.680 8.680 9.192 -0.512 RESID 14 (C): N 123.464 123.464 125.598 -2.134 RESID 14 (C): HA 5.404 5.404 5.274 0.130 RESID 14 (C): CA 55.641 55.641 58.451 -2.810 RESID 14 (C): CB 46.464 46.464 27.190 19.274 RESID 14 (C): H 9.020 9.020 8.937 0.083 RESID 15 (I): N 124.141 124.141 126.215 -2.074 RESID 15 (I): HA 4.362 4.362 4.599 -0.237 RESID 15 (I): CA 60.712 60.712 60.396 0.316 RESID 15 (I): CB 39.591 39.591 41.363 -1.772 RESID 15 (I): H 8.780 8.780 8.918 -0.138 RESID 16 (C): HA 5.547 5.547 5.278 0.269 RESID 16 (C): CA 55.098 55.098 57.828 -2.730 RESID 16 (C): H 8.973 8.973 8.846 0.127 RESID 17 (G): N 111.815 111.815 110.821 0.994 RESID 17 (G): CA 46.061 46.061 45.693 0.368 RESID 17 (G): H 8.760 8.760 8.601 0.159 N HA C CA CB H RESID 3 (C): -0.403 0.039 ----- -1.548 ----- 0.502 RESID 4 (R): 0.693 -0.059 ----- 0.078 0.044 -0.460 RESID 5 (C): -2.641 0.144 ----- -2.346 19.609 0.088 RESID 6 (I): 1.289 -0.316 ----- 0.149 -0.406 0.096 RESID 7 (C): ----- 0.067 ----- -2.316 ----- 0.510 RESID 8 (G): ----- ----- ----- -0.095 ----- -0.278 RESID 9 (R): ----- -0.170 ----- -0.265 -1.056 0.719 RESID 10 (R): ----- -0.055 ----- 0.172 0.379 0.540 RESID 11 (I): -4.373 0.238 ----- -0.609 1.802 -0.017 RESID 12 (C): ----- -0.044 ----- -1.480 ----- 0.450 RESID 13 (R): 0.837 -0.073 ----- -0.141 -0.711 -0.512 RESID 14 (C): -2.134 0.130 ----- -2.810 19.274 0.083 RESID 15 (I): -2.074 -0.237 ----- 0.316 -1.772 -0.138 RESID 16 (C): ----- 0.269 ----- -2.730 ----- 0.127 RESID 17 (G): 0.994 ----- ----- 0.368 ----- 0.159 DATA CS_STAT_INFO N RMS: 1.974 ppm Count: 10 Average Difference: 0.788 +/- 1.907 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 18 Average Difference: 0.047 +/- 0.179 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: 1.407 ppm Count: 16 Average Difference: 0.850 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 8.750 ppm Count: 10 Average Difference: -3.603 +/- 8.405 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 16 Average Difference: -0.140 +/- 0.363 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 122.893 -1.986 RESID 2 (I): HA 4.494 4.494 4.286 0.208 RESID 2 (I): CA 59.956 59.956 60.830 -0.874 RESID 2 (I): CB 40.197 40.197 39.016 1.181 RESID 2 (I): H 7.927 7.927 7.567 0.360 RESID 3 (C): N 124.107 124.107 124.977 -0.870 RESID 3 (C): HA 5.308 5.308 5.578 -0.270 RESID 3 (C): CA 56.013 56.013 57.544 -1.531 RESID 3 (C): H 8.899 8.899 8.641 0.258 RESID 4 (R): N 123.254 123.254 122.669 0.585 RESID 4 (R): HA 4.663 4.663 4.748 -0.085 RESID 4 (R): CA 55.267 55.267 55.372 -0.105 RESID 4 (R): CB 31.817 31.817 33.633 -1.816 RESID 4 (R): H 8.714 8.714 9.217 -0.503 RESID 5 (C): N 123.464 123.464 125.682 -2.218 RESID 5 (C): HA 5.404 5.404 5.259 0.145 RESID 5 (C): CA 55.641 55.641 57.602 -1.961 RESID 5 (C): CB 46.464 46.464 26.715 19.750 RESID 5 (C): H 9.020 9.020 8.843 0.177 RESID 6 (I): N 124.141 124.141 121.883 2.258 RESID 6 (I): HA 4.364 4.364 4.784 -0.420 RESID 6 (I): CA 60.712 60.712 59.776 0.937 RESID 6 (I): CB 39.591 39.591 40.598 -1.007 RESID 6 (I): H 8.780 8.780 8.997 -0.217 RESID 7 (C): HA 5.331 5.331 5.394 -0.063 RESID 7 (C): CA 55.862 55.862 57.983 -2.121 RESID 7 (C): H 9.135 9.135 8.617 0.518 RESID 8 (G): CA 45.142 45.142 45.466 -0.324 RESID 8 (G): H 8.588 8.588 8.840 -0.252 RESID 9 (R): HA 4.130 4.130 4.244 -0.114 RESID 9 (R): CA 57.376 57.376 57.645 -0.269 RESID 9 (R): CB 29.621 29.621 30.605 -0.984 RESID 9 (R): H 8.873 8.873 8.108 0.765 RESID 10 (R): HA 4.339 4.339 4.358 -0.019 RESID 10 (R): CA 56.589 56.589 56.396 0.193 RESID 10 (R): CB 31.418 31.418 30.731 0.687 RESID 10 (R): H 8.382 8.382 7.766 0.616 RESID 11 (I): N 119.146 119.146 122.960 -3.814 RESID 11 (I): HA 4.483 4.483 4.221 0.262 RESID 11 (I): CA 60.141 60.141 61.389 -1.248 RESID 11 (I): CB 40.197 40.197 38.768 1.429 RESID 11 (I): H 8.002 8.002 7.903 0.099 RESID 12 (C): HA 5.302 5.302 5.477 -0.175 RESID 12 (C): CA 56.013 56.013 57.471 -1.458 RESID 12 (C): H 8.821 8.821 8.221 0.600 RESID 13 (R): N 122.886 122.886 121.674 1.212 RESID 13 (R): HA 4.664 4.664 4.736 -0.072 RESID 13 (R): CA 55.267 55.267 55.537 -0.270 RESID 13 (R): CB 31.817 31.817 33.510 -1.693 RESID 13 (R): H 8.680 8.680 9.171 -0.491 RESID 14 (C): N 123.464 123.464 126.490 -3.026 RESID 14 (C): HA 5.404 5.404 5.226 0.178 RESID 14 (C): CA 55.641 55.641 58.002 -2.361 RESID 14 (C): CB 46.464 46.464 25.963 20.501 RESID 14 (C): H 9.020 9.020 8.902 0.118 RESID 15 (I): N 124.141 124.141 122.618 1.523 RESID 15 (I): HA 4.362 4.362 4.586 -0.224 RESID 15 (I): CA 60.712 60.712 60.964 -0.252 RESID 15 (I): CB 39.591 39.591 39.612 -0.021 RESID 15 (I): H 8.780 8.780 8.710 0.070 RESID 16 (C): HA 5.547 5.547 5.558 -0.011 RESID 16 (C): CA 55.098 55.098 58.138 -3.040 RESID 16 (C): H 8.973 8.973 8.584 0.389 RESID 17 (G): N 111.815 111.815 110.765 1.050 RESID 17 (G): CA 46.061 46.061 45.501 0.560 RESID 17 (G): H 8.760 8.760 8.773 -0.013 N HA C CA CB H RESID 3 (C): -0.870 -0.270 ----- -1.531 ----- 0.258 RESID 4 (R): 0.585 -0.085 ----- -0.105 -1.816 -0.503 RESID 5 (C): -2.218 0.145 ----- -1.961 19.750 0.177 RESID 6 (I): 2.258 -0.420 ----- 0.937 -1.007 -0.217 RESID 7 (C): ----- -0.063 ----- -2.121 ----- 0.518 RESID 8 (G): ----- ----- ----- -0.324 ----- -0.252 RESID 9 (R): ----- -0.114 ----- -0.269 -0.984 0.765 RESID 10 (R): ----- -0.019 ----- 0.193 0.687 0.616 RESID 11 (I): -3.814 0.262 ----- -1.248 1.429 0.099 RESID 12 (C): ----- -0.175 ----- -1.458 ----- 0.600 RESID 13 (R): 1.212 -0.072 ----- -0.270 -1.693 -0.491 RESID 14 (C): -3.026 0.178 ----- -2.361 20.501 0.118 RESID 15 (I): 1.523 -0.224 ----- -0.252 -0.021 0.070 RESID 16 (C): ----- -0.011 ----- -3.040 ----- 0.389 RESID 17 (G): 1.050 ----- ----- 0.560 ----- -0.013 DATA CS_STAT_INFO N RMS: 2.089 ppm Count: 10 Average Difference: 0.529 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 18 Average Difference: 0.066 +/- 0.188 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: 1.403 ppm Count: 16 Average Difference: 0.883 +/- 1.126 ppm DATA CS_STAT_INFO CB RMS: 9.069 ppm Count: 10 Average Difference: -3.803 +/- 8.678 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 16 Average Difference: -0.156 +/- 0.384 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.596 -0.689 RESID 2 (I): HA 4.494 4.494 4.465 0.029 RESID 2 (I): CA 59.956 59.956 59.696 0.260 RESID 2 (I): CB 40.197 40.197 40.480 -0.283 RESID 2 (I): H 7.927 7.927 7.573 0.354 RESID 3 (C): N 124.107 124.107 125.019 -0.912 RESID 3 (C): HA 5.308 5.308 5.577 -0.269 RESID 3 (C): CA 56.013 56.013 57.652 -1.639 RESID 3 (C): H 8.899 8.899 8.810 0.089 RESID 4 (R): N 123.254 123.254 120.592 2.662 RESID 4 (R): HA 4.663 4.663 4.685 -0.022 RESID 4 (R): CA 55.267 55.267 55.110 0.157 RESID 4 (R): CB 31.817 31.817 32.106 -0.289 RESID 4 (R): H 8.714 8.714 9.260 -0.546 RESID 5 (C): N 123.464 123.464 122.488 0.976 RESID 5 (C): HA 5.404 5.404 5.153 0.251 RESID 5 (C): CA 55.641 55.641 57.845 -2.204 RESID 5 (C): CB 46.464 46.464 26.356 20.108 RESID 5 (C): H 9.020 9.020 8.790 0.230 RESID 6 (I): N 124.141 124.141 126.745 -2.604 RESID 6 (I): HA 4.364 4.364 4.220 0.144 RESID 6 (I): CA 60.712 60.712 60.111 0.601 RESID 6 (I): CB 39.591 39.591 37.654 1.937 RESID 6 (I): H 8.780 8.780 8.876 -0.096 RESID 7 (C): HA 5.331 5.331 5.286 0.045 RESID 7 (C): CA 55.862 55.862 57.908 -2.046 RESID 7 (C): H 9.135 9.135 8.892 0.243 RESID 8 (G): CA 45.142 45.142 45.504 -0.362 RESID 8 (G): H 8.588 8.588 9.038 -0.450 RESID 9 (R): HA 4.130 4.130 4.460 -0.330 RESID 9 (R): CA 57.376 57.376 57.568 -0.192 RESID 9 (R): CB 29.621 29.621 30.765 -1.144 RESID 9 (R): H 8.873 8.873 8.338 0.535 RESID 10 (R): HA 4.339 4.339 4.402 -0.063 RESID 10 (R): CA 56.589 56.589 55.812 0.777 RESID 10 (R): CB 31.418 31.418 31.805 -0.387 RESID 10 (R): H 8.382 8.382 7.909 0.473 RESID 11 (I): N 119.146 119.146 122.570 -3.424 RESID 11 (I): HA 4.483 4.483 4.323 0.160 RESID 11 (I): CA 60.141 60.141 60.306 -0.165 RESID 11 (I): CB 40.197 40.197 38.773 1.424 RESID 11 (I): H 8.002 8.002 7.634 0.368 RESID 12 (C): HA 5.302 5.302 5.493 -0.191 RESID 12 (C): CA 56.013 56.013 57.679 -1.666 RESID 12 (C): H 8.821 8.821 8.607 0.214 RESID 13 (R): N 122.886 122.886 121.005 1.881 RESID 13 (R): HA 4.664 4.664 4.680 -0.016 RESID 13 (R): CA 55.267 55.267 53.928 1.339 RESID 13 (R): CB 31.817 31.817 31.723 0.094 RESID 13 (R): H 8.680 8.680 8.993 -0.313 RESID 14 (C): N 123.464 123.464 124.701 -1.237 RESID 14 (C): HA 5.404 5.404 5.054 0.350 RESID 14 (C): CA 55.641 55.641 58.346 -2.705 RESID 14 (C): CB 46.464 46.464 25.809 20.655 RESID 14 (C): H 9.020 9.020 8.920 0.100 RESID 15 (I): N 124.141 124.141 121.213 2.928 RESID 15 (I): HA 4.362 4.362 4.763 -0.401 RESID 15 (I): CA 60.712 60.712 59.424 1.288 RESID 15 (I): CB 39.591 39.591 40.975 -1.384 RESID 15 (I): H 8.780 8.780 9.104 -0.324 RESID 16 (C): HA 5.547 5.547 5.286 0.261 RESID 16 (C): CA 55.098 55.098 58.208 -3.110 RESID 16 (C): H 8.973 8.973 8.630 0.343 RESID 17 (G): N 111.815 111.815 113.680 -1.865 RESID 17 (G): CA 46.061 46.061 45.632 0.429 RESID 17 (G): H 8.760 8.760 9.019 -0.259 N HA C CA CB H RESID 3 (C): -0.912 -0.269 ----- -1.639 ----- 0.089 RESID 4 (R): 2.662 -0.022 ----- 0.157 -0.289 -0.546 RESID 5 (C): 0.976 0.251 ----- -2.204 20.108 0.230 RESID 6 (I): -2.604 0.144 ----- 0.601 1.937 -0.096 RESID 7 (C): ----- 0.045 ----- -2.046 ----- 0.243 RESID 8 (G): ----- ----- ----- -0.362 ----- -0.450 RESID 9 (R): ----- -0.330 ----- -0.192 -1.144 0.535 RESID 10 (R): ----- -0.063 ----- 0.777 -0.387 0.473 RESID 11 (I): -3.424 0.160 ----- -0.165 1.424 0.368 RESID 12 (C): ----- -0.191 ----- -1.666 ----- 0.214 RESID 13 (R): 1.881 -0.016 ----- 1.339 0.094 -0.313 RESID 14 (C): -1.237 0.350 ----- -2.705 20.655 0.100 RESID 15 (I): 2.928 -0.401 ----- 1.288 -1.384 -0.324 RESID 16 (C): ----- 0.261 ----- -3.110 ----- 0.343 RESID 17 (G): -1.865 ----- ----- 0.429 ----- -0.259 DATA CS_STAT_INFO N RMS: 2.121 ppm Count: 10 Average Difference: 0.228 +/- 2.222 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 18 Average Difference: 0.024 +/- 0.216 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: 1.508 ppm Count: 16 Average Difference: 0.577 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 9.167 ppm Count: 10 Average Difference: -4.073 +/- 8.656 ppm DATA CS_STAT_INFO HN RMS: 0.339 ppm Count: 16 Average Difference: -0.060 +/- 0.345 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.917 -1.010 RESID 2 (I): HA 4.494 4.494 4.486 0.008 RESID 2 (I): CA 59.956 59.956 59.699 0.258 RESID 2 (I): CB 40.197 40.197 39.959 0.238 RESID 2 (I): H 7.927 7.927 7.573 0.354 RESID 3 (C): N 124.107 124.107 123.187 0.920 RESID 3 (C): HA 5.308 5.308 5.341 -0.033 RESID 3 (C): CA 56.013 56.013 57.819 -1.806 RESID 3 (C): H 8.899 8.899 8.677 0.222 RESID 4 (R): N 123.254 123.254 122.714 0.540 RESID 4 (R): HA 4.663 4.663 4.732 -0.069 RESID 4 (R): CA 55.267 55.267 54.402 0.865 RESID 4 (R): CB 31.817 31.817 32.122 -0.305 RESID 4 (R): H 8.714 8.714 9.061 -0.347 RESID 5 (C): N 123.464 123.464 125.990 -2.526 RESID 5 (C): HA 5.404 5.404 5.396 0.008 RESID 5 (C): CA 55.641 55.641 57.960 -2.319 RESID 5 (C): CB 46.464 46.464 26.969 19.495 RESID 5 (C): H 9.020 9.020 8.927 0.093 RESID 6 (I): N 124.141 124.141 122.992 1.149 RESID 6 (I): HA 4.364 4.364 4.648 -0.284 RESID 6 (I): CA 60.712 60.712 60.603 0.109 RESID 6 (I): CB 39.591 39.591 39.425 0.166 RESID 6 (I): H 8.780 8.780 8.727 0.053 RESID 7 (C): HA 5.331 5.331 5.234 0.097 RESID 7 (C): CA 55.862 55.862 58.174 -2.312 RESID 7 (C): H 9.135 9.135 8.697 0.438 RESID 8 (G): CA 45.142 45.142 45.456 -0.314 RESID 8 (G): H 8.588 8.588 8.967 -0.379 RESID 9 (R): HA 4.130 4.130 4.325 -0.195 RESID 9 (R): CA 57.376 57.376 57.211 0.165 RESID 9 (R): CB 29.621 29.621 30.051 -0.430 RESID 9 (R): H 8.873 8.873 8.441 0.432 RESID 10 (R): HA 4.339 4.339 4.497 -0.158 RESID 10 (R): CA 56.589 56.589 56.094 0.495 RESID 10 (R): CB 31.418 31.418 30.931 0.487 RESID 10 (R): H 8.382 8.382 7.942 0.440 RESID 11 (I): N 119.146 119.146 121.626 -2.480 RESID 11 (I): HA 4.483 4.483 4.544 -0.061 RESID 11 (I): CA 60.141 60.141 60.345 -0.204 RESID 11 (I): CB 40.197 40.197 41.497 -1.300 RESID 11 (I): H 8.002 8.002 7.773 0.229 RESID 12 (C): HA 5.302 5.302 5.402 -0.100 RESID 12 (C): CA 56.013 56.013 57.496 -1.483 RESID 12 (C): H 8.821 8.821 8.434 0.387 RESID 13 (R): N 122.886 122.886 121.014 1.872 RESID 13 (R): HA 4.664 4.664 4.688 -0.024 RESID 13 (R): CA 55.267 55.267 54.980 0.286 RESID 13 (R): CB 31.817 31.817 32.041 -0.224 RESID 13 (R): H 8.680 8.680 9.040 -0.360 RESID 14 (C): N 123.464 123.464 124.428 -0.964 RESID 14 (C): HA 5.404 5.404 4.845 0.559 RESID 14 (C): CA 55.641 55.641 58.678 -3.037 RESID 14 (C): CB 46.464 46.464 26.686 19.778 RESID 14 (C): H 9.020 9.020 8.976 0.044 RESID 15 (I): N 124.141 124.141 127.655 -3.514 RESID 15 (I): HA 4.362 4.362 4.316 0.046 RESID 15 (I): CA 60.712 60.712 59.715 0.997 RESID 15 (I): CB 39.591 39.591 37.447 2.144 RESID 15 (I): H 8.780 8.780 8.997 -0.217 RESID 16 (C): HA 5.547 5.547 5.406 0.141 RESID 16 (C): CA 55.098 55.098 57.495 -2.397 RESID 16 (C): H 8.973 8.973 9.036 -0.063 RESID 17 (G): N 111.815 111.815 111.443 0.372 RESID 17 (G): CA 46.061 46.061 45.469 0.592 RESID 17 (G): H 8.760 8.760 9.030 -0.270 N HA C CA CB H RESID 3 (C): 0.920 -0.033 ----- -1.806 ----- 0.222 RESID 4 (R): 0.540 -0.069 ----- 0.865 -0.305 -0.347 RESID 5 (C): -2.526 0.008 ----- -2.319 19.495 0.093 RESID 6 (I): 1.149 -0.284 ----- 0.109 0.166 0.053 RESID 7 (C): ----- 0.097 ----- -2.312 ----- 0.438 RESID 8 (G): ----- ----- ----- -0.314 ----- -0.379 RESID 9 (R): ----- -0.195 ----- 0.165 -0.430 0.432 RESID 10 (R): ----- -0.158 ----- 0.495 0.487 0.440 RESID 11 (I): -2.480 -0.061 ----- -0.204 -1.300 0.229 RESID 12 (C): ----- -0.100 ----- -1.483 ----- 0.387 RESID 13 (R): 1.872 -0.024 ----- 0.286 -0.224 -0.360 RESID 14 (C): -0.964 0.559 ----- -3.037 19.778 0.044 RESID 15 (I): -3.514 0.046 ----- 0.997 2.144 -0.217 RESID 16 (C): ----- 0.141 ----- -2.397 ----- -0.063 RESID 17 (G): 0.372 ----- ----- 0.592 ----- -0.270 DATA CS_STAT_INFO N RMS: 1.815 ppm Count: 10 Average Difference: 0.564 +/- 1.818 ppm DATA CS_STAT_INFO HA RMS: 0.200 ppm Count: 18 Average Difference: 0.043 +/- 0.201 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: 1.454 ppm Count: 16 Average Difference: 0.632 +/- 1.353 ppm DATA CS_STAT_INFO CB RMS: 8.821 ppm Count: 10 Average Difference: -4.005 +/- 8.285 ppm DATA CS_STAT_INFO HN RMS: 0.304 ppm Count: 16 Average Difference: -0.066 +/- 0.307 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 120.254 0.653 RESID 2 (I): HA 4.494 4.494 4.393 0.101 RESID 2 (I): CA 59.956 59.956 60.154 -0.198 RESID 2 (I): CB 40.197 40.197 42.041 -1.844 RESID 2 (I): H 7.927 7.927 7.547 0.380 RESID 3 (C): N 124.107 124.107 122.650 1.457 RESID 3 (C): HA 5.308 5.308 5.439 -0.131 RESID 3 (C): CA 56.013 56.013 57.559 -1.546 RESID 3 (C): H 8.899 8.899 8.421 0.478 RESID 4 (R): N 123.254 123.254 122.488 0.766 RESID 4 (R): HA 4.663 4.663 4.696 -0.033 RESID 4 (R): CA 55.267 55.267 54.779 0.488 RESID 4 (R): CB 31.817 31.817 32.276 -0.459 RESID 4 (R): H 8.714 8.714 9.237 -0.523 RESID 5 (C): N 123.464 123.464 126.642 -3.178 RESID 5 (C): HA 5.404 5.404 5.226 0.178 RESID 5 (C): CA 55.641 55.641 58.253 -2.612 RESID 5 (C): CB 46.464 46.464 25.849 20.615 RESID 5 (C): H 9.020 9.020 8.917 0.103 RESID 6 (I): N 124.141 124.141 122.602 1.539 RESID 6 (I): HA 4.364 4.364 4.609 -0.245 RESID 6 (I): CA 60.712 60.712 60.639 0.073 RESID 6 (I): CB 39.591 39.591 39.921 -0.330 RESID 6 (I): H 8.780 8.780 8.688 0.092 RESID 7 (C): HA 5.331 5.331 5.426 -0.095 RESID 7 (C): CA 55.862 55.862 58.239 -2.377 RESID 7 (C): H 9.135 9.135 8.562 0.573 RESID 8 (G): CA 45.142 45.142 45.255 -0.113 RESID 8 (G): H 8.588 8.588 8.833 -0.245 RESID 9 (R): HA 4.130 4.130 4.527 -0.397 RESID 9 (R): CA 57.376 57.376 56.786 0.590 RESID 9 (R): CB 29.621 29.621 31.229 -1.608 RESID 9 (R): H 8.873 8.873 8.581 0.292 RESID 10 (R): HA 4.339 4.339 4.434 -0.095 RESID 10 (R): CA 56.589 56.589 56.041 0.548 RESID 10 (R): CB 31.418 31.418 31.422 -0.004 RESID 10 (R): H 8.382 8.382 7.888 0.494 RESID 11 (I): N 119.146 119.146 121.150 -2.004 RESID 11 (I): HA 4.483 4.483 4.412 0.071 RESID 11 (I): CA 60.141 60.141 60.342 -0.201 RESID 11 (I): CB 40.197 40.197 40.750 -0.553 RESID 11 (I): H 8.002 8.002 7.595 0.407 RESID 12 (C): HA 5.302 5.302 5.640 -0.338 RESID 12 (C): CA 56.013 56.013 57.654 -1.641 RESID 12 (C): H 8.821 8.821 8.614 0.207 RESID 13 (R): N 122.886 122.886 121.126 1.760 RESID 13 (R): HA 4.664 4.664 4.582 0.082 RESID 13 (R): CA 55.267 55.267 56.583 -1.316 RESID 13 (R): CB 31.817 31.817 33.199 -1.382 RESID 13 (R): H 8.680 8.680 9.035 -0.355 RESID 14 (C): N 123.464 123.464 125.968 -2.504 RESID 14 (C): HA 5.404 5.404 4.981 0.423 RESID 14 (C): CA 55.641 55.641 58.268 -2.627 RESID 14 (C): CB 46.464 46.464 25.965 20.499 RESID 14 (C): H 9.020 9.020 8.734 0.286 RESID 15 (I): N 124.141 124.141 127.270 -3.129 RESID 15 (I): HA 4.362 4.362 4.310 0.052 RESID 15 (I): CA 60.712 60.712 60.958 -0.246 RESID 15 (I): CB 39.591 39.591 40.115 -0.524 RESID 15 (I): H 8.780 8.780 9.011 -0.231 RESID 16 (C): HA 5.547 5.547 5.286 0.261 RESID 16 (C): CA 55.098 55.098 58.160 -3.062 RESID 16 (C): H 8.973 8.973 9.027 -0.054 RESID 17 (G): N 111.815 111.815 113.207 -1.392 RESID 17 (G): CA 46.061 46.061 45.510 0.551 RESID 17 (G): H 8.760 8.760 8.475 0.285 N HA C CA CB H RESID 3 (C): 1.457 -0.131 ----- -1.546 ----- 0.478 RESID 4 (R): 0.766 -0.033 ----- 0.488 -0.459 -0.523 RESID 5 (C): -3.178 0.178 ----- -2.612 20.615 0.103 RESID 6 (I): 1.539 -0.245 ----- 0.073 -0.330 0.092 RESID 7 (C): ----- -0.095 ----- -2.377 ----- 0.573 RESID 8 (G): ----- ----- ----- -0.113 ----- -0.245 RESID 9 (R): ----- -0.397 ----- 0.590 -1.608 0.292 RESID 10 (R): ----- -0.095 ----- 0.548 -0.004 0.494 RESID 11 (I): -2.004 0.071 ----- -0.201 -0.553 0.407 RESID 12 (C): ----- -0.338 ----- -1.641 ----- 0.207 RESID 13 (R): 1.760 0.082 ----- -1.316 -1.382 -0.355 RESID 14 (C): -2.504 0.423 ----- -2.627 20.499 0.286 RESID 15 (I): -3.129 0.052 ----- -0.246 -0.524 -0.231 RESID 16 (C): ----- 0.261 ----- -3.062 ----- -0.054 RESID 17 (G): -1.392 ----- ----- 0.551 ----- 0.285 DATA CS_STAT_INFO N RMS: 2.018 ppm Count: 10 Average Difference: 0.603 +/- 2.030 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 18 Average Difference: 0.059 +/- 0.243 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: 1.519 ppm Count: 16 Average Difference: 0.856 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 9.241 ppm Count: 10 Average Difference: -3.441 +/- 9.040 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 16 Average Difference: -0.137 +/- 0.330 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 122.298 -1.391 RESID 2 (I): HA 4.494 4.494 4.469 0.025 RESID 2 (I): CA 59.956 59.956 60.414 -0.458 RESID 2 (I): CB 40.197 40.197 40.505 -0.308 RESID 2 (I): H 7.927 7.927 7.603 0.324 RESID 3 (C): N 124.107 124.107 124.153 -0.046 RESID 3 (C): HA 5.308 5.308 5.623 -0.315 RESID 3 (C): CA 56.013 56.013 57.597 -1.584 RESID 3 (C): H 8.899 8.899 8.697 0.202 RESID 4 (R): N 123.254 123.254 121.216 2.038 RESID 4 (R): HA 4.663 4.663 4.704 -0.041 RESID 4 (R): CA 55.267 55.267 55.197 0.070 RESID 4 (R): CB 31.817 31.817 33.954 -2.137 RESID 4 (R): H 8.714 8.714 9.168 -0.454 RESID 5 (C): N 123.464 123.464 122.574 0.890 RESID 5 (C): HA 5.404 5.404 5.312 0.092 RESID 5 (C): CA 55.641 55.641 57.946 -2.305 RESID 5 (C): CB 46.464 46.464 26.069 20.395 RESID 5 (C): H 9.020 9.020 8.690 0.330 RESID 6 (I): N 124.141 124.141 122.538 1.603 RESID 6 (I): HA 4.364 4.364 4.700 -0.336 RESID 6 (I): CA 60.712 60.712 60.062 0.650 RESID 6 (I): CB 39.591 39.591 40.321 -0.730 RESID 6 (I): H 8.780 8.780 8.763 0.017 RESID 7 (C): HA 5.331 5.331 5.500 -0.169 RESID 7 (C): CA 55.862 55.862 58.172 -2.310 RESID 7 (C): H 9.135 9.135 8.684 0.451 RESID 8 (G): CA 45.142 45.142 45.146 -0.004 RESID 8 (G): H 8.588 8.588 9.040 -0.452 RESID 9 (R): HA 4.130 4.130 4.543 -0.413 RESID 9 (R): CA 57.376 57.376 57.252 0.124 RESID 9 (R): CB 29.621 29.621 31.042 -1.421 RESID 9 (R): H 8.873 8.873 8.509 0.364 RESID 10 (R): HA 4.339 4.339 4.327 0.012 RESID 10 (R): CA 56.589 56.589 56.141 0.449 RESID 10 (R): CB 31.418 31.418 31.461 -0.043 RESID 10 (R): H 8.382 8.382 7.742 0.640 RESID 11 (I): N 119.146 119.146 122.509 -3.363 RESID 11 (I): HA 4.483 4.483 4.200 0.283 RESID 11 (I): CA 60.141 60.141 61.372 -1.231 RESID 11 (I): CB 40.197 40.197 38.858 1.339 RESID 11 (I): H 8.002 8.002 7.773 0.229 RESID 12 (C): HA 5.302 5.302 5.729 -0.426 RESID 12 (C): CA 56.013 56.013 57.456 -1.444 RESID 12 (C): H 8.821 8.821 8.501 0.320 RESID 13 (R): N 122.886 122.886 121.362 1.524 RESID 13 (R): HA 4.664 4.664 4.591 0.073 RESID 13 (R): CA 55.267 55.267 56.475 -1.208 RESID 13 (R): CB 31.817 31.817 33.413 -1.596 RESID 13 (R): H 8.680 8.680 8.995 -0.315 RESID 14 (C): N 123.464 123.464 125.338 -1.874 RESID 14 (C): HA 5.404 5.404 5.232 0.172 RESID 14 (C): CA 55.641 55.641 57.743 -2.102 RESID 14 (C): CB 46.464 46.464 25.775 20.689 RESID 14 (C): H 9.020 9.020 8.650 0.370 RESID 15 (I): N 124.141 124.141 122.699 1.442 RESID 15 (I): HA 4.362 4.362 4.555 -0.193 RESID 15 (I): CA 60.712 60.712 61.105 -0.393 RESID 15 (I): CB 39.591 39.591 39.568 0.023 RESID 15 (I): H 8.780 8.780 8.894 -0.114 RESID 16 (C): HA 5.547 5.547 5.368 0.179 RESID 16 (C): CA 55.098 55.098 58.201 -3.103 RESID 16 (C): H 8.973 8.973 8.512 0.461 RESID 17 (G): N 111.815 111.815 112.569 -0.754 RESID 17 (G): CA 46.061 46.061 45.072 0.989 RESID 17 (G): H 8.760 8.760 8.885 -0.125 N HA C CA CB H RESID 3 (C): -0.046 -0.315 ----- -1.584 ----- 0.202 RESID 4 (R): 2.038 -0.041 ----- 0.070 -2.137 -0.454 RESID 5 (C): 0.890 0.092 ----- -2.305 20.395 0.330 RESID 6 (I): 1.603 -0.336 ----- 0.650 -0.730 0.017 RESID 7 (C): ----- -0.169 ----- -2.310 ----- 0.451 RESID 8 (G): ----- ----- ----- -0.004 ----- -0.452 RESID 9 (R): ----- -0.413 ----- 0.124 -1.421 0.364 RESID 10 (R): ----- 0.012 ----- 0.449 -0.043 0.640 RESID 11 (I): -3.363 0.283 ----- -1.231 1.339 0.229 RESID 12 (C): ----- -0.426 ----- -1.444 ----- 0.320 RESID 13 (R): 1.524 0.073 ----- -1.208 -1.596 -0.315 RESID 14 (C): -1.874 0.172 ----- -2.102 20.689 0.370 RESID 15 (I): 1.442 -0.193 ----- -0.393 0.023 -0.114 RESID 16 (C): ----- 0.179 ----- -3.103 ----- 0.461 RESID 17 (G): -0.754 ----- ----- 0.989 ----- -0.125 DATA CS_STAT_INFO N RMS: 1.710 ppm Count: 10 Average Difference: -0.007 +/- 1.803 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 18 Average Difference: 0.097 +/- 0.227 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: 1.463 ppm Count: 16 Average Difference: 0.866 +/- 1.218 ppm DATA CS_STAT_INFO CB RMS: 9.249 ppm Count: 10 Average Difference: -3.621 +/- 8.972 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 16 Average Difference: -0.140 +/- 0.339 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 122.736 -1.829 RESID 2 (I): HA 4.494 4.494 4.332 0.162 RESID 2 (I): CA 59.956 59.956 61.010 -1.054 RESID 2 (I): CB 40.197 40.197 39.191 1.006 RESID 2 (I): H 7.927 7.927 7.648 0.279 RESID 3 (C): N 124.107 124.107 125.785 -1.678 RESID 3 (C): HA 5.308 5.308 5.525 -0.217 RESID 3 (C): CA 56.013 56.013 57.427 -1.414 RESID 3 (C): H 8.899 8.899 8.766 0.133 RESID 4 (R): N 123.254 123.254 120.976 2.278 RESID 4 (R): HA 4.663 4.663 4.715 -0.052 RESID 4 (R): CA 55.267 55.267 54.200 1.067 RESID 4 (R): CB 31.817 31.817 30.798 1.019 RESID 4 (R): H 8.714 8.714 9.273 -0.559 RESID 5 (C): N 123.464 123.464 123.478 -0.014 RESID 5 (C): HA 5.404 5.404 5.300 0.104 RESID 5 (C): CA 55.641 55.641 58.118 -2.477 RESID 5 (C): CB 46.464 46.464 26.717 19.747 RESID 5 (C): H 9.020 9.020 8.601 0.419 RESID 6 (I): N 124.141 124.141 123.303 0.838 RESID 6 (I): HA 4.364 4.364 4.689 -0.325 RESID 6 (I): CA 60.712 60.712 59.309 1.403 RESID 6 (I): CB 39.591 39.591 40.319 -0.728 RESID 6 (I): H 8.780 8.780 8.747 0.033 RESID 7 (C): HA 5.331 5.331 5.240 0.091 RESID 7 (C): CA 55.862 55.862 58.092 -2.229 RESID 7 (C): H 9.135 9.135 8.557 0.578 RESID 8 (G): CA 45.142 45.142 45.545 -0.403 RESID 8 (G): H 8.588 8.588 8.937 -0.349 RESID 9 (R): HA 4.130 4.130 4.546 -0.416 RESID 9 (R): CA 57.376 57.376 57.094 0.282 RESID 9 (R): CB 29.621 29.621 30.940 -1.319 RESID 9 (R): H 8.873 8.873 8.336 0.537 RESID 10 (R): HA 4.339 4.339 4.389 -0.050 RESID 10 (R): CA 56.589 56.589 55.907 0.682 RESID 10 (R): CB 31.418 31.418 31.546 -0.128 RESID 10 (R): H 8.382 8.382 7.800 0.583 RESID 11 (I): N 119.146 119.146 122.050 -2.904 RESID 11 (I): HA 4.483 4.483 4.252 0.231 RESID 11 (I): CA 60.141 60.141 60.667 -0.526 RESID 11 (I): CB 40.197 40.197 39.189 1.008 RESID 11 (I): H 8.002 8.002 7.607 0.395 RESID 12 (C): HA 5.302 5.302 5.323 -0.021 RESID 12 (C): CA 56.013 56.013 57.707 -1.694 RESID 12 (C): H 8.821 8.821 8.664 0.157 RESID 13 (R): N 122.886 122.886 121.150 1.736 RESID 13 (R): HA 4.664 4.664 4.702 -0.038 RESID 13 (R): CA 55.267 55.267 55.299 -0.032 RESID 13 (R): CB 31.817 31.817 33.169 -1.353 RESID 13 (R): H 8.680 8.680 9.262 -0.582 RESID 14 (C): N 123.464 123.464 124.001 -0.537 RESID 14 (C): HA 5.404 5.404 5.244 0.160 RESID 14 (C): CA 55.641 55.641 58.404 -2.763 RESID 14 (C): CB 46.464 46.464 26.352 20.112 RESID 14 (C): H 9.020 9.020 8.895 0.125 RESID 15 (I): N 124.141 124.141 122.605 1.536 RESID 15 (I): HA 4.362 4.362 4.717 -0.355 RESID 15 (I): CA 60.712 60.712 59.989 0.723 RESID 15 (I): CB 39.591 39.591 40.667 -1.076 RESID 15 (I): H 8.780 8.780 8.755 0.025 RESID 16 (C): HA 5.547 5.547 5.340 0.207 RESID 16 (C): CA 55.098 55.098 58.163 -3.065 RESID 16 (C): H 8.973 8.973 8.566 0.407 RESID 17 (G): N 111.815 111.815 111.686 0.129 RESID 17 (G): CA 46.061 46.061 45.142 0.919 RESID 17 (G): H 8.760 8.760 8.945 -0.185 N HA C CA CB H RESID 3 (C): -1.678 -0.217 ----- -1.414 ----- 0.133 RESID 4 (R): 2.278 -0.052 ----- 1.067 1.019 -0.559 RESID 5 (C): -0.014 0.104 ----- -2.477 19.747 0.419 RESID 6 (I): 0.838 -0.325 ----- 1.403 -0.728 0.033 RESID 7 (C): ----- 0.091 ----- -2.229 ----- 0.578 RESID 8 (G): ----- ----- ----- -0.403 ----- -0.349 RESID 9 (R): ----- -0.416 ----- 0.282 -1.319 0.537 RESID 10 (R): ----- -0.050 ----- 0.682 -0.128 0.583 RESID 11 (I): -2.904 0.231 ----- -0.526 1.008 0.395 RESID 12 (C): ----- -0.021 ----- -1.694 ----- 0.157 RESID 13 (R): 1.736 -0.038 ----- -0.032 -1.353 -0.582 RESID 14 (C): -0.537 0.160 ----- -2.763 20.112 0.125 RESID 15 (I): 1.536 -0.355 ----- 0.723 -1.076 0.025 RESID 16 (C): ----- 0.207 ----- -3.065 ----- 0.407 RESID 17 (G): 0.129 ----- ----- 0.919 ----- -0.185 DATA CS_STAT_INFO N RMS: 1.618 ppm Count: 10 Average Difference: 0.045 +/- 1.704 ppm DATA CS_STAT_INFO HA RMS: 0.212 ppm Count: 18 Average Difference: 0.060 +/- 0.210 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: 1.573 ppm Count: 16 Average Difference: 0.661 +/- 1.474 ppm DATA CS_STAT_INFO CB RMS: 8.960 ppm Count: 10 Average Difference: -3.829 +/- 8.539 ppm DATA CS_STAT_INFO HN RMS: 0.388 ppm Count: 16 Average Difference: -0.125 +/- 0.379 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 122.153 -1.246 RESID 2 (I): HA 4.494 4.494 4.428 0.066 RESID 2 (I): CA 59.956 59.956 60.180 -0.224 RESID 2 (I): CB 40.197 40.197 40.576 -0.379 RESID 2 (I): H 7.927 7.927 7.538 0.389 RESID 3 (C): N 124.107 124.107 123.845 0.262 RESID 3 (C): HA 5.308 5.308 5.692 -0.384 RESID 3 (C): CA 56.013 56.013 57.593 -1.580 RESID 3 (C): H 8.899 8.899 8.650 0.249 RESID 4 (R): N 123.254 123.254 122.139 1.115 RESID 4 (R): HA 4.663 4.663 4.685 -0.022 RESID 4 (R): CA 55.267 55.267 54.200 1.067 RESID 4 (R): CB 31.817 31.817 33.092 -1.275 RESID 4 (R): H 8.714 8.714 9.158 -0.444 RESID 5 (C): N 123.464 123.464 124.250 -0.786 RESID 5 (C): HA 5.404 5.404 5.091 0.313 RESID 5 (C): CA 55.641 55.641 58.616 -2.975 RESID 5 (C): CB 46.464 46.464 26.136 20.328 RESID 5 (C): H 9.020 9.020 8.881 0.139 RESID 6 (I): N 124.141 124.141 126.846 -2.705 RESID 6 (I): HA 4.364 4.364 4.214 0.150 RESID 6 (I): CA 60.712 60.712 61.531 -0.818 RESID 6 (I): CB 39.591 39.591 39.447 0.144 RESID 6 (I): H 8.780 8.780 8.744 0.036 RESID 7 (C): HA 5.331 5.331 5.557 -0.226 RESID 7 (C): CA 55.862 55.862 57.894 -2.032 RESID 7 (C): H 9.135 9.135 8.616 0.519 RESID 8 (G): CA 45.142 45.142 45.006 0.136 RESID 8 (G): H 8.588 8.588 8.934 -0.346 RESID 9 (R): HA 4.130 4.130 4.349 -0.219 RESID 9 (R): CA 57.376 57.376 57.999 -0.623 RESID 9 (R): CB 29.621 29.621 30.477 -0.856 RESID 9 (R): H 8.873 8.873 8.616 0.257 RESID 10 (R): HA 4.339 4.339 4.431 -0.092 RESID 10 (R): CA 56.589 56.589 55.927 0.662 RESID 10 (R): CB 31.418 31.418 31.362 0.056 RESID 10 (R): H 8.382 8.382 7.927 0.455 RESID 11 (I): N 119.146 119.146 122.284 -3.138 RESID 11 (I): HA 4.483 4.483 4.383 0.100 RESID 11 (I): CA 60.141 60.141 60.433 -0.292 RESID 11 (I): CB 40.197 40.197 39.954 0.243 RESID 11 (I): H 8.002 8.002 7.656 0.346 RESID 12 (C): HA 5.302 5.302 5.774 -0.472 RESID 12 (C): CA 56.013 56.013 57.714 -1.701 RESID 12 (C): H 8.821 8.821 8.664 0.157 RESID 13 (R): N 122.886 122.886 121.252 1.634 RESID 13 (R): HA 4.664 4.664 4.588 0.076 RESID 13 (R): CA 55.267 55.267 56.624 -1.357 RESID 13 (R): CB 31.817 31.817 33.464 -1.647 RESID 13 (R): H 8.680 8.680 8.936 -0.256 RESID 14 (C): N 123.464 123.464 124.592 -1.128 RESID 14 (C): HA 5.404 5.404 5.233 0.171 RESID 14 (C): CA 55.641 55.641 57.874 -2.233 RESID 14 (C): CB 46.464 46.464 26.612 19.852 RESID 14 (C): H 9.020 9.020 8.619 0.401 RESID 15 (I): N 124.141 124.141 126.911 -2.770 RESID 15 (I): HA 4.362 4.362 4.319 0.043 RESID 15 (I): CA 60.712 60.712 60.347 0.365 RESID 15 (I): CB 39.591 39.591 39.970 -0.379 RESID 15 (I): H 8.780 8.780 9.036 -0.256 RESID 16 (C): HA 5.547 5.547 5.421 0.126 RESID 16 (C): CA 55.098 55.098 58.153 -3.055 RESID 16 (C): H 8.973 8.973 9.012 -0.039 RESID 17 (G): N 111.815 111.815 113.987 -2.172 RESID 17 (G): CA 46.061 46.061 45.313 0.748 RESID 17 (G): H 8.760 8.760 8.853 -0.093 N HA C CA CB H RESID 3 (C): 0.262 -0.384 ----- -1.580 ----- 0.249 RESID 4 (R): 1.115 -0.022 ----- 1.067 -1.275 -0.444 RESID 5 (C): -0.786 0.313 ----- -2.975 20.328 0.139 RESID 6 (I): -2.705 0.150 ----- -0.818 0.144 0.036 RESID 7 (C): ----- -0.226 ----- -2.032 ----- 0.519 RESID 8 (G): ----- ----- ----- 0.136 ----- -0.346 RESID 9 (R): ----- -0.219 ----- -0.623 -0.856 0.257 RESID 10 (R): ----- -0.092 ----- 0.662 0.056 0.455 RESID 11 (I): -3.138 0.100 ----- -0.292 0.243 0.346 RESID 12 (C): ----- -0.472 ----- -1.701 ----- 0.157 RESID 13 (R): 1.634 0.076 ----- -1.357 -1.647 -0.256 RESID 14 (C): -1.128 0.171 ----- -2.233 19.852 0.401 RESID 15 (I): -2.770 0.043 ----- 0.365 -0.379 -0.256 RESID 16 (C): ----- 0.126 ----- -3.055 ----- -0.039 RESID 17 (G): -2.172 ----- ----- 0.748 ----- -0.093 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 10 Average Difference: 1.093 +/- 1.667 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 18 Average Difference: 0.046 +/- 0.211 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: 1.541 ppm Count: 16 Average Difference: 0.870 +/- 1.314 ppm DATA CS_STAT_INFO CB RMS: 9.015 ppm Count: 10 Average Difference: -3.609 +/- 8.709 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 16 Average Difference: -0.095 +/- 0.305 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.105 -0.198 RESID 2 (I): HA 4.494 4.494 4.418 0.076 RESID 2 (I): CA 59.956 59.956 60.330 -0.374 RESID 2 (I): CB 40.197 40.197 40.922 -0.725 RESID 2 (I): H 7.927 7.927 7.537 0.390 RESID 3 (C): N 124.107 124.107 123.190 0.917 RESID 3 (C): HA 5.308 5.308 5.184 0.124 RESID 3 (C): CA 56.013 56.013 57.892 -1.879 RESID 3 (C): H 8.899 8.899 8.803 0.096 RESID 4 (R): N 123.254 123.254 121.965 1.289 RESID 4 (R): HA 4.663 4.663 4.726 -0.063 RESID 4 (R): CA 55.267 55.267 55.094 0.173 RESID 4 (R): CB 31.817 31.817 32.542 -0.725 RESID 4 (R): H 8.714 8.714 9.047 -0.333 RESID 5 (C): N 123.464 123.464 123.117 0.347 RESID 5 (C): HA 5.404 5.404 5.514 -0.110 RESID 5 (C): CA 55.641 55.641 58.109 -2.468 RESID 5 (C): CB 46.464 46.464 28.138 18.326 RESID 5 (C): H 9.020 9.020 8.908 0.112 RESID 6 (I): N 124.141 124.141 123.045 1.096 RESID 6 (I): HA 4.364 4.364 4.741 -0.377 RESID 6 (I): CA 60.712 60.712 60.238 0.474 RESID 6 (I): CB 39.591 39.591 39.801 -0.210 RESID 6 (I): H 8.780 8.780 9.031 -0.251 RESID 7 (C): HA 5.331 5.331 5.341 -0.010 RESID 7 (C): CA 55.862 55.862 58.315 -2.453 RESID 7 (C): H 9.135 9.135 8.687 0.448 RESID 8 (G): CA 45.142 45.142 45.238 -0.096 RESID 8 (G): H 8.588 8.588 8.914 -0.326 RESID 9 (R): HA 4.130 4.130 4.546 -0.416 RESID 9 (R): CA 57.376 57.376 56.143 1.233 RESID 9 (R): CB 29.621 29.621 31.521 -1.900 RESID 9 (R): H 8.873 8.873 8.130 0.743 RESID 10 (R): HA 4.339 4.339 4.436 -0.097 RESID 10 (R): CA 56.589 56.589 56.736 -0.147 RESID 10 (R): CB 31.418 31.418 31.278 0.140 RESID 10 (R): H 8.382 8.382 7.886 0.496 RESID 11 (I): N 119.146 119.146 122.125 -2.979 RESID 11 (I): HA 4.483 4.483 4.298 0.185 RESID 11 (I): CA 60.141 60.141 60.876 -0.735 RESID 11 (I): CB 40.197 40.197 38.896 1.301 RESID 11 (I): H 8.002 8.002 7.873 0.129 RESID 12 (C): HA 5.302 5.302 5.459 -0.157 RESID 12 (C): CA 56.013 56.013 57.568 -1.555 RESID 12 (C): H 8.821 8.821 8.501 0.320 RESID 13 (R): N 122.886 122.886 120.427 2.459 RESID 13 (R): HA 4.664 4.664 4.674 -0.010 RESID 13 (R): CA 55.267 55.267 55.264 0.003 RESID 13 (R): CB 31.817 31.817 32.454 -0.637 RESID 13 (R): H 8.680 8.680 9.114 -0.434 RESID 14 (C): N 123.464 123.464 123.838 -0.374 RESID 14 (C): HA 5.404 5.404 5.357 0.047 RESID 14 (C): CA 55.641 55.641 58.018 -2.377 RESID 14 (C): CB 46.464 46.464 28.097 18.367 RESID 14 (C): H 9.020 9.020 8.736 0.284 RESID 15 (I): N 124.141 124.141 127.190 -3.049 RESID 15 (I): HA 4.362 4.362 4.387 -0.025 RESID 15 (I): CA 60.712 60.712 59.174 1.538 RESID 15 (I): CB 39.591 39.591 38.602 0.989 RESID 15 (I): H 8.780 8.780 9.298 -0.518 RESID 16 (C): HA 5.547 5.547 4.943 0.604 RESID 16 (C): CA 55.098 55.098 58.419 -3.321 RESID 16 (C): H 8.973 8.973 9.127 -0.154 RESID 17 (G): N 111.815 111.815 114.277 -2.462 RESID 17 (G): CA 46.061 46.061 45.538 0.523 RESID 17 (G): H 8.760 8.760 9.088 -0.328 N HA C CA CB H RESID 3 (C): 0.917 0.124 ----- -1.879 ----- 0.096 RESID 4 (R): 1.289 -0.063 ----- 0.173 -0.725 -0.333 RESID 5 (C): 0.347 -0.110 ----- -2.468 18.326 0.112 RESID 6 (I): 1.096 -0.377 ----- 0.474 -0.210 -0.251 RESID 7 (C): ----- -0.010 ----- -2.453 ----- 0.448 RESID 8 (G): ----- ----- ----- -0.096 ----- -0.326 RESID 9 (R): ----- -0.416 ----- 1.233 -1.900 0.743 RESID 10 (R): ----- -0.097 ----- -0.147 0.140 0.496 RESID 11 (I): -2.979 0.185 ----- -0.735 1.301 0.129 RESID 12 (C): ----- -0.157 ----- -1.555 ----- 0.320 RESID 13 (R): 2.459 -0.010 ----- 0.003 -0.637 -0.434 RESID 14 (C): -0.374 0.047 ----- -2.377 18.367 0.284 RESID 15 (I): -3.049 -0.025 ----- 1.538 0.989 -0.518 RESID 16 (C): ----- 0.604 ----- -3.321 ----- -0.154 RESID 17 (G): -2.462 ----- ----- 0.523 ----- -0.328 DATA CS_STAT_INFO N RMS: 1.852 ppm Count: 10 Average Difference: 0.295 +/- 1.927 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 18 Average Difference: 0.052 +/- 0.237 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: 1.578 ppm Count: 16 Average Difference: 0.716 +/- 1.453 ppm DATA CS_STAT_INFO CB RMS: 8.252 ppm Count: 10 Average Difference: -3.493 +/- 7.881 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 16 Average Difference: -0.042 +/- 0.384 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.956 -1.049 RESID 2 (I): HA 4.494 4.494 4.361 0.133 RESID 2 (I): CA 59.956 59.956 60.517 -0.561 RESID 2 (I): CB 40.197 40.197 39.612 0.585 RESID 2 (I): H 7.927 7.927 7.622 0.305 RESID 3 (C): N 124.107 124.107 124.265 -0.158 RESID 3 (C): HA 5.308 5.308 5.267 0.041 RESID 3 (C): CA 56.013 56.013 57.937 -1.923 RESID 3 (C): H 8.899 8.899 8.767 0.132 RESID 4 (R): N 123.254 123.254 122.463 0.791 RESID 4 (R): HA 4.663 4.663 4.710 -0.047 RESID 4 (R): CA 55.267 55.267 55.171 0.096 RESID 4 (R): CB 31.817 31.817 33.154 -1.337 RESID 4 (R): H 8.714 8.714 8.860 -0.146 RESID 5 (C): N 123.464 123.464 126.396 -2.932 RESID 5 (C): HA 5.404 5.404 5.107 0.297 RESID 5 (C): CA 55.641 55.641 58.317 -2.676 RESID 5 (C): CB 46.464 46.464 25.711 20.753 RESID 5 (C): H 9.020 9.020 8.924 0.096 RESID 6 (I): N 124.141 124.141 122.247 1.894 RESID 6 (I): HA 4.364 4.364 4.716 -0.352 RESID 6 (I): CA 60.712 60.712 59.925 0.787 RESID 6 (I): CB 39.591 39.591 40.879 -1.288 RESID 6 (I): H 8.780 8.780 8.834 -0.054 RESID 7 (C): HA 5.331 5.331 5.358 -0.027 RESID 7 (C): CA 55.862 55.862 58.161 -2.299 RESID 7 (C): H 9.135 9.135 8.538 0.597 RESID 8 (G): CA 45.142 45.142 45.574 -0.432 RESID 8 (G): H 8.588 8.588 8.986 -0.398 RESID 9 (R): HA 4.130 4.130 4.320 -0.190 RESID 9 (R): CA 57.376 57.376 58.418 -1.042 RESID 9 (R): CB 29.621 29.621 30.447 -0.826 RESID 9 (R): H 8.873 8.873 8.535 0.338 RESID 10 (R): HA 4.339 4.339 4.400 -0.061 RESID 10 (R): CA 56.589 56.589 56.098 0.491 RESID 10 (R): CB 31.418 31.418 31.496 -0.078 RESID 10 (R): H 8.382 8.382 7.972 0.410 RESID 11 (I): N 119.146 119.146 122.464 -3.318 RESID 11 (I): HA 4.483 4.483 4.360 0.123 RESID 11 (I): CA 60.141 60.141 60.455 -0.314 RESID 11 (I): CB 40.197 40.197 39.710 0.487 RESID 11 (I): H 8.002 8.002 7.654 0.348 RESID 12 (C): HA 5.302 5.302 5.551 -0.249 RESID 12 (C): CA 56.013 56.013 57.447 -1.435 RESID 12 (C): H 8.821 8.821 8.758 0.063 RESID 13 (R): N 122.886 122.886 119.057 3.829 RESID 13 (R): HA 4.664 4.664 4.707 -0.043 RESID 13 (R): CA 55.267 55.267 55.178 0.089 RESID 13 (R): CB 31.817 31.817 31.820 -0.003 RESID 13 (R): H 8.680 8.680 9.197 -0.517 RESID 14 (C): N 123.464 123.464 123.592 -0.128 RESID 14 (C): HA 5.404 5.404 5.186 0.218 RESID 14 (C): CA 55.641 55.641 58.191 -2.550 RESID 14 (C): CB 46.464 46.464 26.206 20.258 RESID 14 (C): H 9.020 9.020 8.822 0.198 RESID 15 (I): N 124.141 124.141 126.768 -2.627 RESID 15 (I): HA 4.362 4.362 4.430 -0.068 RESID 15 (I): CA 60.712 60.712 60.776 -0.064 RESID 15 (I): CB 39.591 39.591 40.288 -0.697 RESID 15 (I): H 8.780 8.780 8.861 -0.081 RESID 16 (C): HA 5.547 5.547 5.495 0.052 RESID 16 (C): CA 55.098 55.098 58.513 -3.415 RESID 16 (C): H 8.973 8.973 9.035 -0.062 RESID 17 (G): N 111.815 111.815 112.988 -1.173 RESID 17 (G): CA 46.061 46.061 45.389 0.672 RESID 17 (G): H 8.760 8.760 8.680 0.080 N HA C CA CB H RESID 3 (C): -0.158 0.041 ----- -1.923 ----- 0.132 RESID 4 (R): 0.791 -0.047 ----- 0.096 -1.337 -0.146 RESID 5 (C): -2.932 0.297 ----- -2.676 20.753 0.096 RESID 6 (I): 1.894 -0.352 ----- 0.787 -1.288 -0.054 RESID 7 (C): ----- -0.027 ----- -2.299 ----- 0.597 RESID 8 (G): ----- ----- ----- -0.432 ----- -0.398 RESID 9 (R): ----- -0.190 ----- -1.042 -0.826 0.338 RESID 10 (R): ----- -0.061 ----- 0.491 -0.078 0.410 RESID 11 (I): -3.318 0.123 ----- -0.314 0.487 0.348 RESID 12 (C): ----- -0.249 ----- -1.435 ----- 0.063 RESID 13 (R): 3.829 -0.043 ----- 0.089 -0.003 -0.517 RESID 14 (C): -0.128 0.218 ----- -2.550 20.258 0.198 RESID 15 (I): -2.627 -0.068 ----- -0.064 -0.697 -0.081 RESID 16 (C): ----- 0.052 ----- -3.415 ----- -0.062 RESID 17 (G): -1.173 ----- ----- 0.672 ----- 0.080 DATA CS_STAT_INFO N RMS: 2.189 ppm Count: 10 Average Difference: 0.487 +/- 2.249 ppm DATA CS_STAT_INFO HA RMS: 0.182 ppm Count: 18 Average Difference: 0.042 +/- 0.182 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: 1.569 ppm Count: 16 Average Difference: 0.911 +/- 1.319 ppm DATA CS_STAT_INFO CB RMS: 9.199 ppm Count: 10 Average Difference: -3.785 +/- 8.838 ppm DATA CS_STAT_INFO HN RMS: 0.295 ppm Count: 16 Average Difference: -0.082 +/- 0.292 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 120.627 0.280 RESID 2 (I): HA 4.494 4.494 4.340 0.154 RESID 2 (I): CA 59.956 59.956 60.280 -0.324 RESID 2 (I): CB 40.197 40.197 41.876 -1.679 RESID 2 (I): H 7.927 7.927 7.528 0.399 RESID 3 (C): N 124.107 124.107 122.627 1.480 RESID 3 (C): HA 5.308 5.308 5.292 0.016 RESID 3 (C): CA 56.013 56.013 57.587 -1.574 RESID 3 (C): H 8.899 8.899 8.352 0.547 RESID 4 (R): N 123.254 123.254 123.090 0.164 RESID 4 (R): HA 4.663 4.663 4.738 -0.075 RESID 4 (R): CA 55.267 55.267 55.146 0.121 RESID 4 (R): CB 31.817 31.817 33.459 -1.642 RESID 4 (R): H 8.714 8.714 9.191 -0.477 RESID 5 (C): N 123.464 123.464 126.416 -2.952 RESID 5 (C): HA 5.404 5.404 5.081 0.323 RESID 5 (C): CA 55.641 55.641 58.353 -2.712 RESID 5 (C): CB 46.464 46.464 26.294 20.170 RESID 5 (C): H 9.020 9.020 8.915 0.105 RESID 6 (I): N 124.141 124.141 126.902 -2.761 RESID 6 (I): HA 4.364 4.364 4.274 0.090 RESID 6 (I): CA 60.712 60.712 59.977 0.735 RESID 6 (I): CB 39.591 39.591 38.751 0.840 RESID 6 (I): H 8.780 8.780 9.154 -0.374 RESID 7 (C): HA 5.331 5.331 5.096 0.235 RESID 7 (C): CA 55.862 55.862 58.153 -2.291 RESID 7 (C): H 9.135 9.135 8.791 0.344 RESID 8 (G): CA 45.142 45.142 45.569 -0.427 RESID 8 (G): H 8.588 8.588 9.075 -0.487 RESID 9 (R): HA 4.130 4.130 4.403 -0.273 RESID 9 (R): CA 57.376 57.376 57.533 -0.157 RESID 9 (R): CB 29.621 29.621 30.731 -1.110 RESID 9 (R): H 8.873 8.873 8.483 0.390 RESID 10 (R): HA 4.339 4.339 4.421 -0.082 RESID 10 (R): CA 56.589 56.589 56.215 0.374 RESID 10 (R): CB 31.418 31.418 31.485 -0.067 RESID 10 (R): H 8.382 8.382 8.023 0.359 RESID 11 (I): N 119.146 119.146 121.850 -2.704 RESID 11 (I): HA 4.483 4.483 4.395 0.088 RESID 11 (I): CA 60.141 60.141 60.352 -0.212 RESID 11 (I): CB 40.197 40.197 40.165 0.032 RESID 11 (I): H 8.002 8.002 7.634 0.368 RESID 12 (C): HA 5.302 5.302 5.616 -0.314 RESID 12 (C): CA 56.013 56.013 57.523 -1.510 RESID 12 (C): H 8.821 8.821 8.758 0.063 RESID 13 (R): N 122.886 122.886 118.371 4.515 RESID 13 (R): HA 4.664 4.664 4.660 0.004 RESID 13 (R): CA 55.267 55.267 55.502 -0.235 RESID 13 (R): CB 31.817 31.817 31.767 0.050 RESID 13 (R): H 8.680 8.680 9.095 -0.415 RESID 14 (C): N 123.464 123.464 123.393 0.071 RESID 14 (C): HA 5.404 5.404 5.166 0.238 RESID 14 (C): CA 55.641 55.641 58.109 -2.468 RESID 14 (C): CB 46.464 46.464 26.115 20.349 RESID 14 (C): H 9.020 9.020 8.796 0.224 RESID 15 (I): N 124.141 124.141 127.239 -3.098 RESID 15 (I): HA 4.362 4.362 4.327 0.035 RESID 15 (I): CA 60.712 60.712 61.163 -0.451 RESID 15 (I): CB 39.591 39.591 39.797 -0.206 RESID 15 (I): H 8.780 8.780 9.158 -0.378 RESID 16 (C): HA 5.547 5.547 4.902 0.645 RESID 16 (C): CA 55.098 55.098 57.739 -2.641 RESID 16 (C): H 8.973 8.973 9.024 -0.051 RESID 17 (G): N 111.815 111.815 110.935 0.880 RESID 17 (G): CA 46.061 46.061 45.189 0.872 RESID 17 (G): H 8.760 8.760 8.532 0.228 N HA C CA CB H RESID 3 (C): 1.480 0.016 ----- -1.574 ----- 0.547 RESID 4 (R): 0.164 -0.075 ----- 0.121 -1.642 -0.477 RESID 5 (C): -2.952 0.323 ----- -2.712 20.170 0.105 RESID 6 (I): -2.761 0.090 ----- 0.735 0.840 -0.374 RESID 7 (C): ----- 0.235 ----- -2.291 ----- 0.344 RESID 8 (G): ----- ----- ----- -0.427 ----- -0.487 RESID 9 (R): ----- -0.273 ----- -0.157 -1.110 0.390 RESID 10 (R): ----- -0.082 ----- 0.374 -0.067 0.359 RESID 11 (I): -2.704 0.088 ----- -0.212 0.032 0.368 RESID 12 (C): ----- -0.314 ----- -1.510 ----- 0.063 RESID 13 (R): 4.515 0.004 ----- -0.235 0.050 -0.415 RESID 14 (C): 0.071 0.238 ----- -2.468 20.349 0.224 RESID 15 (I): -3.098 0.035 ----- -0.451 -0.206 -0.378 RESID 16 (C): ----- 0.645 ----- -2.641 ----- -0.051 RESID 17 (G): 0.880 ----- ----- 0.872 ----- 0.228 DATA CS_STAT_INFO N RMS: 2.381 ppm Count: 10 Average Difference: 0.412 +/- 2.472 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 18 Average Difference: -0.058 +/- 0.232 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: 1.425 ppm Count: 16 Average Difference: 0.806 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 9.102 ppm Count: 10 Average Difference: -3.674 +/- 8.778 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 16 Average Difference: -0.053 +/- 0.364 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.258 -0.351 RESID 2 (I): HA 4.494 4.494 4.550 -0.056 RESID 2 (I): CA 59.956 59.956 59.507 0.449 RESID 2 (I): CB 40.197 40.197 41.461 -1.264 RESID 2 (I): H 7.927 7.927 7.586 0.341 RESID 3 (C): N 124.107 124.107 122.707 1.400 RESID 3 (C): HA 5.308 5.308 5.181 0.127 RESID 3 (C): CA 56.013 56.013 57.554 -1.542 RESID 3 (C): H 8.899 8.899 8.536 0.363 RESID 4 (R): N 123.254 123.254 122.942 0.312 RESID 4 (R): HA 4.663 4.663 4.687 -0.024 RESID 4 (R): CA 55.267 55.267 55.085 0.182 RESID 4 (R): CB 31.817 31.817 31.457 0.360 RESID 4 (R): H 8.714 8.714 9.235 -0.521 RESID 5 (C): N 123.464 123.464 127.039 -3.575 RESID 5 (C): HA 5.404 5.404 5.052 0.352 RESID 5 (C): CA 55.641 55.641 58.234 -2.593 RESID 5 (C): CB 46.464 46.464 26.367 20.096 RESID 5 (C): H 9.020 9.020 9.030 -0.010 RESID 6 (I): N 124.141 124.141 127.384 -3.243 RESID 6 (I): HA 4.364 4.364 4.136 0.228 RESID 6 (I): CA 60.712 60.712 60.345 0.367 RESID 6 (I): CB 39.591 39.591 36.610 2.981 RESID 6 (I): H 8.780 8.780 8.861 -0.081 RESID 7 (C): HA 5.331 5.331 5.479 -0.148 RESID 7 (C): CA 55.862 55.862 57.771 -1.909 RESID 7 (C): H 9.135 9.135 8.696 0.439 RESID 8 (G): CA 45.142 45.142 45.037 0.105 RESID 8 (G): H 8.588 8.588 9.019 -0.431 RESID 9 (R): HA 4.130 4.130 4.349 -0.219 RESID 9 (R): CA 57.376 57.376 57.816 -0.440 RESID 9 (R): CB 29.621 29.621 30.637 -1.016 RESID 9 (R): H 8.873 8.873 8.475 0.398 RESID 10 (R): HA 4.339 4.339 4.433 -0.094 RESID 10 (R): CA 56.589 56.589 55.949 0.640 RESID 10 (R): CB 31.418 31.418 31.755 -0.337 RESID 10 (R): H 8.382 8.382 7.874 0.508 RESID 11 (I): N 119.146 119.146 121.963 -2.817 RESID 11 (I): HA 4.483 4.483 4.329 0.154 RESID 11 (I): CA 60.141 60.141 60.466 -0.325 RESID 11 (I): CB 40.197 40.197 39.656 0.541 RESID 11 (I): H 8.002 8.002 7.622 0.380 RESID 12 (C): HA 5.302 5.302 5.709 -0.407 RESID 12 (C): CA 56.013 56.013 57.733 -1.720 RESID 12 (C): H 8.821 8.821 8.556 0.265 RESID 13 (R): N 122.886 122.886 121.636 1.250 RESID 13 (R): HA 4.664 4.664 4.576 0.088 RESID 13 (R): CA 55.267 55.267 56.021 -0.754 RESID 13 (R): CB 31.817 31.817 31.864 -0.047 RESID 13 (R): H 8.680 8.680 8.811 -0.131 RESID 14 (C): N 123.464 123.464 126.129 -2.665 RESID 14 (C): HA 5.404 5.404 5.085 0.319 RESID 14 (C): CA 55.641 55.641 58.162 -2.521 RESID 14 (C): CB 46.464 46.464 26.750 19.715 RESID 14 (C): H 9.020 9.020 8.675 0.345 RESID 15 (I): N 124.141 124.141 127.478 -3.337 RESID 15 (I): HA 4.362 4.362 4.301 0.061 RESID 15 (I): CA 60.712 60.712 60.251 0.461 RESID 15 (I): CB 39.591 39.591 39.506 0.085 RESID 15 (I): H 8.780 8.780 8.987 -0.207 RESID 16 (C): HA 5.547 5.547 4.955 0.592 RESID 16 (C): CA 55.098 55.098 58.805 -3.707 RESID 16 (C): H 8.973 8.973 9.080 -0.107 RESID 17 (G): N 111.815 111.815 113.229 -1.414 RESID 17 (G): CA 46.061 46.061 44.578 1.483 RESID 17 (G): H 8.760 8.760 8.844 -0.084 N HA C CA CB H RESID 3 (C): 1.400 0.127 ----- -1.542 ----- 0.363 RESID 4 (R): 0.312 -0.024 ----- 0.182 0.360 -0.521 RESID 5 (C): -3.575 0.352 ----- -2.593 20.096 -0.010 RESID 6 (I): -3.243 0.228 ----- 0.367 2.981 -0.081 RESID 7 (C): ----- -0.148 ----- -1.909 ----- 0.439 RESID 8 (G): ----- ----- ----- 0.105 ----- -0.431 RESID 9 (R): ----- -0.219 ----- -0.440 -1.016 0.398 RESID 10 (R): ----- -0.094 ----- 0.640 -0.337 0.508 RESID 11 (I): -2.817 0.154 ----- -0.325 0.541 0.380 RESID 12 (C): ----- -0.407 ----- -1.720 ----- 0.265 RESID 13 (R): 1.250 0.088 ----- -0.754 -0.047 -0.131 RESID 14 (C): -2.665 0.319 ----- -2.521 19.715 0.345 RESID 15 (I): -3.337 0.061 ----- 0.461 0.085 -0.207 RESID 16 (C): ----- 0.592 ----- -3.707 ----- -0.107 RESID 17 (G): -1.414 ----- ----- 1.483 ----- -0.084 DATA CS_STAT_INFO N RMS: 2.350 ppm Count: 10 Average Difference: 1.444 +/- 1.954 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 18 Average Difference: -0.006 +/- 0.264 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: 1.579 ppm Count: 16 Average Difference: 0.739 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 8.970 ppm Count: 10 Average Difference: -4.111 +/- 8.403 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 16 Average Difference: -0.092 +/- 0.327 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 121.652 -0.745 RESID 2 (I): HA 4.494 4.494 4.447 0.047 RESID 2 (I): CA 59.956 59.956 59.692 0.264 RESID 2 (I): CB 40.197 40.197 40.209 -0.012 RESID 2 (I): H 7.927 7.927 7.657 0.270 RESID 3 (C): N 124.107 124.107 126.318 -2.211 RESID 3 (C): HA 5.308 5.308 4.858 0.450 RESID 3 (C): CA 56.013 56.013 58.198 -2.185 RESID 3 (C): H 8.899 8.899 8.729 0.170 RESID 4 (R): N 123.254 123.254 123.965 -0.711 RESID 4 (R): HA 4.663 4.663 4.626 0.037 RESID 4 (R): CA 55.267 55.267 55.206 0.061 RESID 4 (R): CB 31.817 31.817 31.609 0.208 RESID 4 (R): H 8.714 8.714 8.942 -0.228 RESID 5 (C): N 123.464 123.464 126.546 -3.082 RESID 5 (C): HA 5.404 5.404 4.856 0.548 RESID 5 (C): CA 55.641 55.641 58.498 -2.857 RESID 5 (C): CB 46.464 46.464 25.643 20.821 RESID 5 (C): H 9.020 9.020 8.972 0.048 RESID 6 (I): N 124.141 124.141 123.044 1.097 RESID 6 (I): HA 4.364 4.364 4.660 -0.296 RESID 6 (I): CA 60.712 60.712 60.295 0.417 RESID 6 (I): CB 39.591 39.591 39.680 -0.089 RESID 6 (I): H 8.780 8.780 8.695 0.085 RESID 7 (C): HA 5.331 5.331 5.252 0.079 RESID 7 (C): CA 55.862 55.862 58.191 -2.329 RESID 7 (C): H 9.135 9.135 8.814 0.321 RESID 8 (G): CA 45.142 45.142 45.133 0.009 RESID 8 (G): H 8.588 8.588 8.691 -0.103 RESID 9 (R): HA 4.130 4.130 4.376 -0.246 RESID 9 (R): CA 57.376 57.376 57.597 -0.221 RESID 9 (R): CB 29.621 29.621 30.495 -0.874 RESID 9 (R): H 8.873 8.873 8.478 0.395 RESID 10 (R): HA 4.339 4.339 4.413 -0.074 RESID 10 (R): CA 56.589 56.589 56.079 0.510 RESID 10 (R): CB 31.418 31.418 31.505 -0.087 RESID 10 (R): H 8.382 8.382 8.085 0.297 RESID 11 (I): N 119.146 119.146 122.548 -3.402 RESID 11 (I): HA 4.483 4.483 4.308 0.175 RESID 11 (I): CA 60.141 60.141 60.597 -0.456 RESID 11 (I): CB 40.197 40.197 39.263 0.934 RESID 11 (I): H 8.002 8.002 7.649 0.353 RESID 12 (C): HA 5.302 5.302 5.211 0.091 RESID 12 (C): CA 56.013 56.013 57.718 -1.705 RESID 12 (C): H 8.821 8.821 8.724 0.097 RESID 13 (R): N 122.886 122.886 121.424 1.462 RESID 13 (R): HA 4.664 4.664 4.671 -0.007 RESID 13 (R): CA 55.267 55.267 54.879 0.388 RESID 13 (R): CB 31.817 31.817 31.626 0.191 RESID 13 (R): H 8.680 8.680 9.155 -0.475 RESID 14 (C): N 123.464 123.464 124.462 -0.998 RESID 14 (C): HA 5.404 5.404 4.840 0.564 RESID 14 (C): CA 55.641 55.641 58.479 -2.838 RESID 14 (C): CB 46.464 46.464 25.997 20.467 RESID 14 (C): H 9.020 9.020 9.112 -0.092 RESID 15 (I): N 124.141 124.141 122.391 1.750 RESID 15 (I): HA 4.362 4.362 4.612 -0.250 RESID 15 (I): CA 60.712 60.712 59.878 0.834 RESID 15 (I): CB 39.591 39.591 38.799 0.792 RESID 15 (I): H 8.780 8.780 8.607 0.173 RESID 16 (C): HA 5.547 5.547 5.322 0.225 RESID 16 (C): CA 55.098 55.098 59.252 -4.154 RESID 16 (C): H 8.973 8.973 9.090 -0.117 RESID 17 (G): N 111.815 111.815 109.253 2.562 RESID 17 (G): CA 46.061 46.061 45.678 0.383 RESID 17 (G): H 8.760 8.760 8.614 0.146 N HA C CA CB H RESID 3 (C): -2.211 0.450 ----- -2.185 ----- 0.170 RESID 4 (R): -0.711 0.037 ----- 0.061 0.208 -0.228 RESID 5 (C): -3.082 0.548 ----- -2.857 20.821 0.048 RESID 6 (I): 1.097 -0.296 ----- 0.417 -0.089 0.085 RESID 7 (C): ----- 0.079 ----- -2.329 ----- 0.321 RESID 8 (G): ----- ----- ----- 0.009 ----- -0.103 RESID 9 (R): ----- -0.246 ----- -0.221 -0.874 0.395 RESID 10 (R): ----- -0.074 ----- 0.510 -0.087 0.297 RESID 11 (I): -3.402 0.175 ----- -0.456 0.934 0.353 RESID 12 (C): ----- 0.091 ----- -1.705 ----- 0.097 RESID 13 (R): 1.462 -0.007 ----- 0.388 0.191 -0.475 RESID 14 (C): -0.998 0.564 ----- -2.838 20.467 -0.092 RESID 15 (I): 1.750 -0.250 ----- 0.834 0.792 0.173 RESID 16 (C): ----- 0.225 ----- -4.154 ----- -0.117 RESID 17 (G): 2.562 ----- ----- 0.383 ----- 0.146 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 10 Average Difference: 0.428 +/- 2.086 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 18 Average Difference: -0.053 +/- 0.268 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: 1.738 ppm Count: 16 Average Difference: 0.867 +/- 1.555 ppm DATA CS_STAT_INFO CB RMS: 9.245 ppm Count: 10 Average Difference: -4.235 +/- 8.663 ppm DATA CS_STAT_INFO HN RMS: 0.244 ppm Count: 16 Average Difference: -0.084 +/- 0.237 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (I): N 120.907 120.907 119.347 1.560 RESID 2 (I): HA 4.494 4.494 4.297 0.197 RESID 2 (I): CA 59.956 59.956 60.456 -0.500 RESID 2 (I): CB 40.197 40.197 42.171 -1.974 RESID 2 (I): H 7.927 7.927 7.474 0.453 RESID 3 (C): N 124.107 124.107 121.506 2.601 RESID 3 (C): HA 5.308 5.308 5.398 -0.090 RESID 3 (C): CA 56.013 56.013 57.253 -1.240 RESID 3 (C): H 8.899 8.899 8.381 0.518 RESID 4 (R): N 123.254 123.254 121.600 1.654 RESID 4 (R): HA 4.663 4.663 4.688 -0.025 RESID 4 (R): CA 55.267 55.267 53.714 1.553 RESID 4 (R): CB 31.817 31.817 31.884 -0.067 RESID 4 (R): H 8.714 8.714 9.073 -0.359 RESID 5 (C): N 123.464 123.464 124.447 -0.983 RESID 5 (C): HA 5.404 5.404 4.988 0.416 RESID 5 (C): CA 55.641 55.641 58.926 -3.285 RESID 5 (C): CB 46.464 46.464 25.773 20.691 RESID 5 (C): H 9.020 9.020 8.948 0.072 RESID 6 (I): N 124.141 124.141 122.405 1.736 RESID 6 (I): HA 4.364 4.364 4.751 -0.387 RESID 6 (I): CA 60.712 60.712 59.790 0.922 RESID 6 (I): CB 39.591 39.591 41.218 -1.627 RESID 6 (I): H 8.780 8.780 8.711 0.069 RESID 7 (C): HA 5.331 5.331 5.443 -0.112 RESID 7 (C): CA 55.862 55.862 58.246 -2.384 RESID 7 (C): H 9.135 9.135 8.621 0.514 RESID 8 (G): CA 45.142 45.142 45.873 -0.731 RESID 8 (G): H 8.588 8.588 9.052 -0.464 RESID 9 (R): HA 4.130 4.130 4.468 -0.338 RESID 9 (R): CA 57.376 57.376 57.280 0.096 RESID 9 (R): CB 29.621 29.621 30.795 -1.174 RESID 9 (R): H 8.873 8.873 8.256 0.617 RESID 10 (R): HA 4.339 4.339 4.459 -0.120 RESID 10 (R): CA 56.589 56.589 55.852 0.737 RESID 10 (R): CB 31.418 31.418 31.669 -0.251 RESID 10 (R): H 8.382 8.382 8.134 0.248 RESID 11 (I): N 119.146 119.146 122.267 -3.121 RESID 11 (I): HA 4.483 4.483 4.225 0.258 RESID 11 (I): CA 60.141 60.141 61.001 -0.860 RESID 11 (I): CB 40.197 40.197 39.022 1.175 RESID 11 (I): H 8.002 8.002 7.630 0.372 RESID 12 (C): HA 5.302 5.302 5.585 -0.283 RESID 12 (C): CA 56.013 56.013 57.593 -1.580 RESID 12 (C): H 8.821 8.821 8.556 0.265 RESID 13 (R): N 122.886 122.886 121.356 1.530 RESID 13 (R): HA 4.664 4.664 4.580 0.084 RESID 13 (R): CA 55.267 55.267 55.813 -0.546 RESID 13 (R): CB 31.817 31.817 32.506 -0.689 RESID 13 (R): H 8.680 8.680 9.107 -0.427 RESID 14 (C): N 123.464 123.464 126.182 -2.718 RESID 14 (C): HA 5.404 5.404 5.083 0.321 RESID 14 (C): CA 55.641 55.641 57.988 -2.347 RESID 14 (C): CB 46.464 46.464 25.877 20.587 RESID 14 (C): H 9.020 9.020 8.704 0.316 RESID 15 (I): N 124.141 124.141 126.756 -2.615 RESID 15 (I): HA 4.362 4.362 4.309 0.053 RESID 15 (I): CA 60.712 60.712 61.347 -0.635 RESID 15 (I): CB 39.591 39.591 39.453 0.138 RESID 15 (I): H 8.780 8.780 8.884 -0.104 RESID 16 (C): HA 5.547 5.547 5.071 0.476 RESID 16 (C): CA 55.098 55.098 57.587 -2.489 RESID 16 (C): H 8.973 8.973 8.947 0.026 RESID 17 (G): N 111.815 111.815 108.482 3.333 RESID 17 (G): CA 46.061 46.061 44.919 1.141 RESID 17 (G): H 8.760 8.760 8.620 0.140 N HA C CA CB H RESID 3 (C): 2.601 -0.090 ----- -1.240 ----- 0.518 RESID 4 (R): 1.654 -0.025 ----- 1.553 -0.067 -0.359 RESID 5 (C): -0.983 0.416 ----- -3.285 20.691 0.072 RESID 6 (I): 1.736 -0.387 ----- 0.922 -1.627 0.069 RESID 7 (C): ----- -0.112 ----- -2.384 ----- 0.514 RESID 8 (G): ----- ----- ----- -0.731 ----- -0.464 RESID 9 (R): ----- -0.338 ----- 0.096 -1.174 0.617 RESID 10 (R): ----- -0.120 ----- 0.737 -0.251 0.248 RESID 11 (I): -3.121 0.258 ----- -0.860 1.175 0.372 RESID 12 (C): ----- -0.283 ----- -1.580 ----- 0.265 RESID 13 (R): 1.530 0.084 ----- -0.546 -0.689 -0.427 RESID 14 (C): -2.718 0.321 ----- -2.347 20.587 0.316 RESID 15 (I): -2.615 0.053 ----- -0.635 0.138 -0.104 RESID 16 (C): ----- 0.476 ----- -2.489 ----- 0.026 RESID 17 (G): 3.333 ----- ----- 1.141 ----- 0.140 DATA CS_STAT_INFO N RMS: 2.309 ppm Count: 10 Average Difference: -0.298 +/- 2.414 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 18 Average Difference: -0.049 +/- 0.258 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: 1.572 ppm Count: 16 Average Difference: 0.759 +/- 1.422 ppm DATA CS_STAT_INFO CB RMS: 9.284 ppm Count: 10 Average Difference: -3.681 +/- 8.984 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 16 Average Difference: -0.141 +/- 0.340 ppm