For BMRB entry 17774: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.281 -4.581 RESID 16 (K): CA 52.700 52.700 56.162 -3.462 RESID 16 (K): CB 34.400 34.400 32.558 1.842 RESID 18 (V): C 170.200 170.200 174.741 -4.541 RESID 18 (V): CA 58.200 58.200 62.292 -4.092 RESID 18 (V): CB 32.600 32.600 34.509 -1.909 RESID 19 (F): C 170.800 170.800 173.860 -3.060 RESID 19 (F): CA 53.100 53.100 57.150 -4.050 RESID 19 (F): CB 41.000 41.000 40.491 0.509 RESID 21 (A): C 171.800 171.800 175.454 -3.654 RESID 21 (A): CA 47.800 47.800 51.782 -3.982 RESID 21 (A): CB 20.600 20.600 20.506 0.094 RESID 22 (E): C 170.700 170.700 175.030 -4.330 RESID 22 (E): CA 52.600 52.600 56.193 -3.593 RESID 22 (E): CB 34.400 34.400 31.358 3.042 RESID 23 (N): C 171.000 171.000 175.479 -4.479 RESID 23 (N): CA 49.600 49.600 52.616 -3.016 RESID 23 (N): CB 39.600 39.600 39.164 0.436 RESID 28 (K): C 173.300 173.300 176.844 -3.544 RESID 28 (K): CA 53.500 53.500 55.906 -2.405 RESID 28 (K): CB 29.800 29.800 33.103 -3.303 RESID 30 (A): C 172.600 172.600 175.635 -3.035 RESID 30 (A): CA 48.400 48.400 51.764 -3.364 RESID 30 (A): CB 20.100 20.100 20.372 -0.272 RESID 31 (I): C 171.500 171.500 174.001 -2.501 RESID 31 (I): CA 57.300 57.300 59.967 -2.667 RESID 31 (I): CB 39.000 39.000 40.059 -1.060 RESID 32 (I): C 171.700 171.700 174.116 -2.416 RESID 32 (I): CA 56.400 56.400 60.828 -4.428 RESID 32 (I): CB 39.200 39.200 40.595 -1.395 RESID 34 (L): C 171.200 171.200 175.113 -3.913 RESID 34 (L): CA 51.100 51.100 53.442 -2.342 RESID 34 (L): CB 43.700 43.700 44.836 -1.136 RESID 35 (M): C 171.300 171.300 175.707 -4.407 RESID 35 (M): CA 52.000 52.000 54.841 -2.841 RESID 35 (M): CB 33.800 33.800 35.435 -1.635 RESID 36 (V): C 171.500 171.500 175.866 -4.366 RESID 36 (V): CA 57.500 57.500 62.815 -5.315 RESID 36 (V): CB 32.200 32.200 32.243 -0.043 RESID 38 (G): C 168.000 168.000 174.603 -6.603 RESID 38 (G): CA 42.800 42.800 44.556 -1.756 RESID 39 (V): C 172.100 172.100 175.678 -3.578 RESID 39 (V): CA 58.700 58.700 62.333 -3.632 RESID 39 (V): CB 31.200 31.200 32.478 -1.278 N HA C CA CB H RESID 18 (V): ----- ----- -4.541 -4.092 -1.909 ----- RESID 19 (F): ----- ----- -3.060 -4.050 0.509 ----- RESID 21 (A): ----- ----- -3.654 -3.982 0.094 ----- RESID 22 (E): ----- ----- -4.330 -3.593 3.042 ----- RESID 23 (N): ----- ----- -4.479 -3.016 0.436 ----- RESID 28 (K): ----- ----- -3.544 -2.405 -3.303 ----- RESID 30 (A): ----- ----- -3.035 -3.364 -0.272 ----- RESID 31 (I): ----- ----- -2.501 -2.667 -1.060 ----- RESID 32 (I): ----- ----- -2.416 -4.428 -1.395 ----- RESID 34 (L): ----- ----- -3.913 -2.342 -1.136 ----- RESID 35 (M): ----- ----- -4.407 -2.841 -1.635 ----- RESID 36 (V): ----- ----- -4.366 -5.315 -0.043 ----- RESID 38 (G): ----- ----- -6.603 -1.756 ----- ----- RESID 39 (V): ----- ----- -3.578 -3.632 -1.278 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.059 ppm Count: 15 Average Difference: 3.934 +/- 1.037 ppm DATA CS_STAT_INFO CA RMS: 3.511 ppm Count: 15 Average Difference: 3.396 +/- 0.921 ppm DATA CS_STAT_INFO CB RMS: 1.612 ppm Count: 14 Average Difference: 0.436 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.118 -4.418 RESID 16 (K): CA 52.700 52.700 56.315 -3.615 RESID 16 (K): CB 34.400 34.400 32.804 1.595 RESID 18 (V): C 170.200 170.200 174.693 -4.493 RESID 18 (V): CA 58.200 58.200 62.039 -3.839 RESID 18 (V): CB 32.600 32.600 34.458 -1.858 RESID 19 (F): C 170.800 170.800 173.697 -2.897 RESID 19 (F): CA 53.100 53.100 56.670 -3.570 RESID 19 (F): CB 41.000 41.000 41.648 -0.648 RESID 21 (A): C 171.800 171.800 174.693 -2.893 RESID 21 (A): CA 47.800 47.800 51.385 -3.585 RESID 21 (A): CB 20.600 20.600 21.145 -0.545 RESID 22 (E): C 170.700 170.700 175.403 -4.703 RESID 22 (E): CA 52.600 52.600 55.870 -3.270 RESID 22 (E): CB 34.400 34.400 31.224 3.176 RESID 23 (N): C 171.000 171.000 174.871 -3.871 RESID 23 (N): CA 49.600 49.600 52.587 -2.987 RESID 23 (N): CB 39.600 39.600 39.190 0.410 RESID 28 (K): C 173.300 173.300 175.339 -2.039 RESID 28 (K): CA 53.500 53.500 56.661 -3.161 RESID 28 (K): CB 29.800 29.800 30.843 -1.044 RESID 30 (A): C 172.600 172.600 177.297 -4.697 RESID 30 (A): CA 48.400 48.400 53.164 -4.764 RESID 30 (A): CB 20.100 20.100 18.988 1.112 RESID 31 (I): C 171.500 171.500 174.446 -2.946 RESID 31 (I): CA 57.300 57.300 60.504 -3.204 RESID 31 (I): CB 39.000 39.000 39.742 -0.742 RESID 32 (I): C 171.700 171.700 174.133 -2.433 RESID 32 (I): CA 56.400 56.400 60.785 -4.385 RESID 32 (I): CB 39.200 39.200 40.645 -1.445 RESID 34 (L): C 171.200 171.200 175.338 -4.138 RESID 34 (L): CA 51.100 51.100 53.350 -2.251 RESID 34 (L): CB 43.700 43.700 44.700 -1.000 RESID 35 (M): C 171.300 171.300 175.846 -4.546 RESID 35 (M): CA 52.000 52.000 54.613 -2.613 RESID 35 (M): CB 33.800 33.800 34.937 -1.137 RESID 36 (V): C 171.500 171.500 176.139 -4.639 RESID 36 (V): CA 57.500 57.500 63.183 -5.683 RESID 36 (V): CB 32.200 32.200 31.991 0.210 RESID 38 (G): C 168.000 168.000 173.603 -5.603 RESID 38 (G): CA 42.800 42.800 44.397 -1.597 RESID 39 (V): C 172.100 172.100 175.572 -3.472 RESID 39 (V): CA 58.700 58.700 62.050 -3.350 RESID 39 (V): CB 31.200 31.200 32.922 -1.722 N HA C CA CB H RESID 18 (V): ----- ----- -4.493 -3.839 -1.858 ----- RESID 19 (F): ----- ----- -2.897 -3.570 -0.648 ----- RESID 21 (A): ----- ----- -2.893 -3.585 -0.545 ----- RESID 22 (E): ----- ----- -4.703 -3.270 3.176 ----- RESID 23 (N): ----- ----- -3.871 -2.987 0.410 ----- RESID 28 (K): ----- ----- -2.039 -3.161 -1.044 ----- RESID 30 (A): ----- ----- -4.697 -4.764 1.112 ----- RESID 31 (I): ----- ----- -2.946 -3.204 -0.742 ----- RESID 32 (I): ----- ----- -2.433 -4.385 -1.445 ----- RESID 34 (L): ----- ----- -4.138 -2.251 -1.000 ----- RESID 35 (M): ----- ----- -4.546 -2.613 -1.137 ----- RESID 36 (V): ----- ----- -4.639 -5.683 0.210 ----- RESID 38 (G): ----- ----- -5.603 -1.597 ----- ----- RESID 39 (V): ----- ----- -3.472 -3.350 -1.722 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.976 ppm Count: 15 Average Difference: 3.853 +/- 1.018 ppm DATA CS_STAT_INFO CA RMS: 3.589 ppm Count: 15 Average Difference: 3.458 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 14 Average Difference: 0.260 +/- 1.422 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.022 -4.322 RESID 16 (K): CA 52.700 52.700 56.347 -3.647 RESID 16 (K): CB 34.400 34.400 32.977 1.423 RESID 18 (V): C 170.200 170.200 174.542 -4.342 RESID 18 (V): CA 58.200 58.200 61.802 -3.602 RESID 18 (V): CB 32.600 32.600 34.647 -2.047 RESID 19 (F): C 170.800 170.800 173.741 -2.941 RESID 19 (F): CA 53.100 53.100 56.679 -3.579 RESID 19 (F): CB 41.000 41.000 41.139 -0.139 RESID 21 (A): C 171.800 171.800 174.974 -3.174 RESID 21 (A): CA 47.800 47.800 51.532 -3.732 RESID 21 (A): CB 20.600 20.600 21.032 -0.432 RESID 22 (E): C 170.700 170.700 175.506 -4.806 RESID 22 (E): CA 52.600 52.600 55.998 -3.398 RESID 22 (E): CB 34.400 34.400 31.616 2.784 RESID 23 (N): C 171.000 171.000 175.730 -4.730 RESID 23 (N): CA 49.600 49.600 52.565 -2.965 RESID 23 (N): CB 39.600 39.600 39.460 0.140 RESID 28 (K): C 173.300 173.300 175.058 -1.758 RESID 28 (K): CA 53.500 53.500 56.968 -3.468 RESID 28 (K): CB 29.800 29.800 31.666 -1.866 RESID 30 (A): C 172.600 172.600 176.003 -3.403 RESID 30 (A): CA 48.400 48.400 52.644 -4.244 RESID 30 (A): CB 20.100 20.100 19.357 0.744 RESID 31 (I): C 171.500 171.500 175.192 -3.692 RESID 31 (I): CA 57.300 57.300 60.832 -3.532 RESID 31 (I): CB 39.000 39.000 39.269 -0.269 RESID 32 (I): C 171.700 171.700 174.352 -2.652 RESID 32 (I): CA 56.400 56.400 60.964 -4.564 RESID 32 (I): CB 39.200 39.200 40.930 -1.730 RESID 34 (L): C 171.200 171.200 174.807 -3.607 RESID 34 (L): CA 51.100 51.100 53.981 -2.881 RESID 34 (L): CB 43.700 43.700 44.327 -0.627 RESID 35 (M): C 171.300 171.300 175.295 -3.995 RESID 35 (M): CA 52.000 52.000 54.928 -2.928 RESID 35 (M): CB 33.800 33.800 34.742 -0.942 RESID 36 (V): C 171.500 171.500 176.589 -5.089 RESID 36 (V): CA 57.500 57.500 62.233 -4.733 RESID 36 (V): CB 32.200 32.200 32.091 0.109 RESID 38 (G): C 168.000 168.000 173.997 -5.997 RESID 38 (G): CA 42.800 42.800 44.487 -1.687 RESID 39 (V): C 172.100 172.100 175.037 -2.937 RESID 39 (V): CA 58.700 58.700 62.836 -4.136 RESID 39 (V): CB 31.200 31.200 33.033 -1.833 N HA C CA CB H RESID 18 (V): ----- ----- -4.342 -3.602 -2.047 ----- RESID 19 (F): ----- ----- -2.941 -3.579 -0.139 ----- RESID 21 (A): ----- ----- -3.174 -3.732 -0.432 ----- RESID 22 (E): ----- ----- -4.806 -3.398 2.784 ----- RESID 23 (N): ----- ----- -4.730 -2.965 0.140 ----- RESID 28 (K): ----- ----- -1.758 -3.468 -1.866 ----- RESID 30 (A): ----- ----- -3.403 -4.244 0.744 ----- RESID 31 (I): ----- ----- -3.692 -3.532 -0.269 ----- RESID 32 (I): ----- ----- -2.652 -4.564 -1.730 ----- RESID 34 (L): ----- ----- -3.607 -2.881 -0.627 ----- RESID 35 (M): ----- ----- -3.995 -2.928 -0.942 ----- RESID 36 (V): ----- ----- -5.089 -4.733 0.109 ----- RESID 38 (G): ----- ----- -5.997 -1.687 ----- ----- RESID 39 (V): ----- ----- -2.937 -4.136 -1.833 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.971 ppm Count: 15 Average Difference: 3.830 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 3.614 ppm Count: 15 Average Difference: 3.540 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 1.361 ppm Count: 14 Average Difference: 0.335 +/- 1.369 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.008 -4.308 RESID 16 (K): CA 52.700 52.700 56.410 -3.710 RESID 16 (K): CB 34.400 34.400 32.915 1.485 RESID 18 (V): C 170.200 170.200 174.451 -4.251 RESID 18 (V): CA 58.200 58.200 61.797 -3.597 RESID 18 (V): CB 32.600 32.600 34.798 -2.198 RESID 19 (F): C 170.800 170.800 173.573 -2.773 RESID 19 (F): CA 53.100 53.100 56.861 -3.761 RESID 19 (F): CB 41.000 41.000 41.322 -0.322 RESID 21 (A): C 171.800 171.800 174.873 -3.073 RESID 21 (A): CA 47.800 47.800 51.608 -3.808 RESID 21 (A): CB 20.600 20.600 21.271 -0.671 RESID 22 (E): C 170.700 170.700 175.491 -4.791 RESID 22 (E): CA 52.600 52.600 55.936 -3.336 RESID 22 (E): CB 34.400 34.400 31.438 2.962 RESID 23 (N): C 171.000 171.000 176.329 -5.329 RESID 23 (N): CA 49.600 49.600 52.407 -2.807 RESID 23 (N): CB 39.600 39.600 39.143 0.457 RESID 28 (K): C 173.300 173.300 176.451 -3.151 RESID 28 (K): CA 53.500 53.500 55.178 -1.678 RESID 28 (K): CB 29.800 29.800 33.909 -4.109 RESID 30 (A): C 172.600 172.600 175.933 -3.333 RESID 30 (A): CA 48.400 48.400 52.555 -4.155 RESID 30 (A): CB 20.100 20.100 18.046 2.054 RESID 31 (I): C 171.500 171.500 174.555 -3.055 RESID 31 (I): CA 57.300 57.300 60.801 -3.501 RESID 31 (I): CB 39.000 39.000 39.115 -0.115 RESID 32 (I): C 171.700 171.700 174.328 -2.628 RESID 32 (I): CA 56.400 56.400 60.769 -4.369 RESID 32 (I): CB 39.200 39.200 40.646 -1.446 RESID 34 (L): C 171.200 171.200 175.083 -3.883 RESID 34 (L): CA 51.100 51.100 53.901 -2.801 RESID 34 (L): CB 43.700 43.700 44.198 -0.498 RESID 35 (M): C 171.300 171.300 176.437 -5.137 RESID 35 (M): CA 52.000 52.000 54.733 -2.733 RESID 35 (M): CB 33.800 33.800 34.995 -1.195 RESID 36 (V): C 171.500 171.500 177.186 -5.686 RESID 36 (V): CA 57.500 57.500 63.515 -6.015 RESID 36 (V): CB 32.200 32.200 31.708 0.492 RESID 38 (G): C 168.000 168.000 173.679 -5.679 RESID 38 (G): CA 42.800 42.800 44.415 -1.615 RESID 39 (V): C 172.100 172.100 176.674 -4.574 RESID 39 (V): CA 58.700 58.700 62.836 -4.136 RESID 39 (V): CB 31.200 31.200 32.030 -0.830 N HA C CA CB H RESID 18 (V): ----- ----- -4.251 -3.597 -2.198 ----- RESID 19 (F): ----- ----- -2.773 -3.761 -0.322 ----- RESID 21 (A): ----- ----- -3.073 -3.808 -0.671 ----- RESID 22 (E): ----- ----- -4.791 -3.336 2.962 ----- RESID 23 (N): ----- ----- -5.329 -2.807 0.457 ----- RESID 28 (K): ----- ----- -3.151 -1.678 -4.109 ----- RESID 30 (A): ----- ----- -3.333 -4.155 2.054 ----- RESID 31 (I): ----- ----- -3.055 -3.501 -0.115 ----- RESID 32 (I): ----- ----- -2.628 -4.369 -1.446 ----- RESID 34 (L): ----- ----- -3.883 -2.801 -0.498 ----- RESID 35 (M): ----- ----- -5.137 -2.733 -1.195 ----- RESID 36 (V): ----- ----- -5.686 -6.015 0.492 ----- RESID 38 (G): ----- ----- -5.679 -1.615 ----- ----- RESID 39 (V): ----- ----- -4.574 -4.136 -0.830 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.238 ppm Count: 15 Average Difference: 4.110 +/- 1.068 ppm DATA CS_STAT_INFO CA RMS: 3.624 ppm Count: 15 Average Difference: 3.468 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 1.740 ppm Count: 14 Average Difference: 0.281 +/- 1.782 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.163 -4.463 RESID 16 (K): CA 52.700 52.700 56.127 -3.427 RESID 16 (K): CB 34.400 34.400 32.853 1.547 RESID 18 (V): C 170.200 170.200 174.205 -4.005 RESID 18 (V): CA 58.200 58.200 61.978 -3.778 RESID 18 (V): CB 32.600 32.600 34.731 -2.131 RESID 19 (F): C 170.800 170.800 173.004 -2.204 RESID 19 (F): CA 53.100 53.100 56.345 -3.245 RESID 19 (F): CB 41.000 41.000 41.319 -0.319 RESID 21 (A): C 171.800 171.800 175.847 -4.047 RESID 21 (A): CA 47.800 47.800 51.774 -3.974 RESID 21 (A): CB 20.600 20.600 21.005 -0.405 RESID 22 (E): C 170.700 170.700 175.108 -4.408 RESID 22 (E): CA 52.600 52.600 56.378 -3.778 RESID 22 (E): CB 34.400 34.400 31.623 2.777 RESID 23 (N): C 171.000 171.000 174.438 -3.438 RESID 23 (N): CA 49.600 49.600 52.715 -3.115 RESID 23 (N): CB 39.600 39.600 39.441 0.159 RESID 28 (K): C 173.300 173.300 176.424 -3.124 RESID 28 (K): CA 53.500 53.500 56.570 -3.070 RESID 28 (K): CB 29.800 29.800 31.766 -1.966 RESID 30 (A): C 172.600 172.600 177.157 -4.557 RESID 30 (A): CA 48.400 48.400 52.218 -3.818 RESID 30 (A): CB 20.100 20.100 19.769 0.331 RESID 31 (I): C 171.500 171.500 175.205 -3.705 RESID 31 (I): CA 57.300 57.300 60.991 -3.691 RESID 31 (I): CB 39.000 39.000 40.613 -1.613 RESID 32 (I): C 171.700 171.700 174.321 -2.621 RESID 32 (I): CA 56.400 56.400 60.987 -4.588 RESID 32 (I): CB 39.200 39.200 40.946 -1.746 RESID 34 (L): C 171.200 171.200 175.259 -4.059 RESID 34 (L): CA 51.100 51.100 53.334 -2.234 RESID 34 (L): CB 43.700 43.700 44.706 -1.006 RESID 35 (M): C 171.300 171.300 176.029 -4.729 RESID 35 (M): CA 52.000 52.000 54.564 -2.564 RESID 35 (M): CB 33.800 33.800 34.736 -0.936 RESID 36 (V): C 171.500 171.500 176.727 -5.227 RESID 36 (V): CA 57.500 57.500 62.986 -5.486 RESID 36 (V): CB 32.200 32.200 31.587 0.613 RESID 38 (G): C 168.000 168.000 174.466 -6.466 RESID 38 (G): CA 42.800 42.800 44.356 -1.556 RESID 39 (V): C 172.100 172.100 175.629 -3.529 RESID 39 (V): CA 58.700 58.700 62.722 -4.022 RESID 39 (V): CB 31.200 31.200 30.750 0.450 N HA C CA CB H RESID 18 (V): ----- ----- -4.005 -3.778 -2.131 ----- RESID 19 (F): ----- ----- -2.204 -3.245 -0.319 ----- RESID 21 (A): ----- ----- -4.047 -3.974 -0.405 ----- RESID 22 (E): ----- ----- -4.408 -3.778 2.777 ----- RESID 23 (N): ----- ----- -3.438 -3.115 0.159 ----- RESID 28 (K): ----- ----- -3.124 -3.070 -1.966 ----- RESID 30 (A): ----- ----- -4.557 -3.818 0.331 ----- RESID 31 (I): ----- ----- -3.705 -3.691 -1.613 ----- RESID 32 (I): ----- ----- -2.621 -4.588 -1.746 ----- RESID 34 (L): ----- ----- -4.059 -2.234 -1.006 ----- RESID 35 (M): ----- ----- -4.729 -2.564 -0.936 ----- RESID 36 (V): ----- ----- -5.227 -5.486 0.613 ----- RESID 38 (G): ----- ----- -6.466 -1.556 ----- ----- RESID 39 (V): ----- ----- -3.529 -4.022 0.450 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.163 ppm Count: 15 Average Difference: 4.039 +/- 1.046 ppm DATA CS_STAT_INFO CA RMS: 3.608 ppm Count: 15 Average Difference: 3.490 +/- 0.948 ppm DATA CS_STAT_INFO CB RMS: 1.389 ppm Count: 14 Average Difference: 0.303 +/- 1.407 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.308 -4.608 RESID 16 (K): CA 52.700 52.700 56.347 -3.647 RESID 16 (K): CB 34.400 34.400 33.184 1.216 RESID 18 (V): C 170.200 170.200 174.733 -4.533 RESID 18 (V): CA 58.200 58.200 62.130 -3.930 RESID 18 (V): CB 32.600 32.600 34.442 -1.842 RESID 19 (F): C 170.800 170.800 173.558 -2.758 RESID 19 (F): CA 53.100 53.100 56.590 -3.490 RESID 19 (F): CB 41.000 41.000 41.616 -0.616 RESID 21 (A): C 171.800 171.800 174.809 -3.009 RESID 21 (A): CA 47.800 47.800 51.418 -3.618 RESID 21 (A): CB 20.600 20.600 21.331 -0.730 RESID 22 (E): C 170.700 170.700 175.392 -4.692 RESID 22 (E): CA 52.600 52.600 55.971 -3.371 RESID 22 (E): CB 34.400 34.400 30.956 3.443 RESID 23 (N): C 171.000 171.000 175.364 -4.364 RESID 23 (N): CA 49.600 49.600 52.492 -2.892 RESID 23 (N): CB 39.600 39.600 39.756 -0.156 RESID 28 (K): C 173.300 173.300 177.009 -3.709 RESID 28 (K): CA 53.500 53.500 58.086 -4.586 RESID 28 (K): CB 29.800 29.800 32.773 -2.973 RESID 30 (A): C 172.600 172.600 175.720 -3.120 RESID 30 (A): CA 48.400 48.400 51.688 -3.288 RESID 30 (A): CB 20.100 20.100 20.883 -0.782 RESID 31 (I): C 171.500 171.500 173.940 -2.440 RESID 31 (I): CA 57.300 57.300 60.048 -2.748 RESID 31 (I): CB 39.000 39.000 40.090 -1.090 RESID 32 (I): C 171.700 171.700 174.072 -2.372 RESID 32 (I): CA 56.400 56.400 60.788 -4.388 RESID 32 (I): CB 39.200 39.200 40.616 -1.416 RESID 34 (L): C 171.200 171.200 175.601 -4.401 RESID 34 (L): CA 51.100 51.100 54.063 -2.963 RESID 34 (L): CB 43.700 43.700 43.870 -0.170 RESID 35 (M): C 171.300 171.300 176.049 -4.749 RESID 35 (M): CA 52.000 52.000 54.897 -2.897 RESID 35 (M): CB 33.800 33.800 35.787 -1.987 RESID 36 (V): C 171.500 171.500 177.231 -5.731 RESID 36 (V): CA 57.500 57.500 63.455 -5.955 RESID 36 (V): CB 32.200 32.200 31.855 0.345 RESID 38 (G): C 168.000 168.000 173.833 -5.833 RESID 38 (G): CA 42.800 42.800 45.453 -2.653 RESID 39 (V): C 172.100 172.100 175.272 -3.172 RESID 39 (V): CA 58.700 58.700 62.154 -3.454 RESID 39 (V): CB 31.200 31.200 31.955 -0.755 N HA C CA CB H RESID 18 (V): ----- ----- -4.533 -3.930 -1.842 ----- RESID 19 (F): ----- ----- -2.758 -3.490 -0.616 ----- RESID 21 (A): ----- ----- -3.009 -3.618 -0.730 ----- RESID 22 (E): ----- ----- -4.692 -3.371 3.443 ----- RESID 23 (N): ----- ----- -4.364 -2.892 -0.156 ----- RESID 28 (K): ----- ----- -3.709 -4.586 -2.973 ----- RESID 30 (A): ----- ----- -3.120 -3.288 -0.782 ----- RESID 31 (I): ----- ----- -2.440 -2.748 -1.090 ----- RESID 32 (I): ----- ----- -2.372 -4.388 -1.416 ----- RESID 34 (L): ----- ----- -4.401 -2.963 -0.170 ----- RESID 35 (M): ----- ----- -4.749 -2.897 -1.987 ----- RESID 36 (V): ----- ----- -5.731 -5.955 0.345 ----- RESID 38 (G): ----- ----- -5.833 -2.653 ----- ----- RESID 39 (V): ----- ----- -3.172 -3.454 -0.755 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.110 ppm Count: 15 Average Difference: 3.966 +/- 1.117 ppm DATA CS_STAT_INFO CA RMS: 3.688 ppm Count: 15 Average Difference: 3.592 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 1.581 ppm Count: 14 Average Difference: 0.537 +/- 1.543 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.171 -4.471 RESID 16 (K): CA 52.700 52.700 56.178 -3.478 RESID 16 (K): CB 34.400 34.400 32.744 1.656 RESID 18 (V): C 170.200 170.200 174.262 -4.062 RESID 18 (V): CA 58.200 58.200 61.716 -3.516 RESID 18 (V): CB 32.600 32.600 34.997 -2.397 RESID 19 (F): C 170.800 170.800 173.121 -2.321 RESID 19 (F): CA 53.100 53.100 56.655 -3.555 RESID 19 (F): CB 41.000 41.000 40.946 0.054 RESID 21 (A): C 171.800 171.800 176.296 -4.496 RESID 21 (A): CA 47.800 47.800 51.991 -4.191 RESID 21 (A): CB 20.600 20.600 20.809 -0.209 RESID 22 (E): C 170.700 170.700 174.953 -4.253 RESID 22 (E): CA 52.600 52.600 55.617 -3.018 RESID 22 (E): CB 34.400 34.400 32.419 1.981 RESID 23 (N): C 171.000 171.000 174.149 -3.149 RESID 23 (N): CA 49.600 49.600 52.603 -3.003 RESID 23 (N): CB 39.600 39.600 40.440 -0.840 RESID 28 (K): C 173.300 173.300 176.850 -3.550 RESID 28 (K): CA 53.500 53.500 58.495 -4.995 RESID 28 (K): CB 29.800 29.800 32.306 -2.506 RESID 30 (A): C 172.600 172.600 176.116 -3.516 RESID 30 (A): CA 48.400 48.400 52.717 -4.316 RESID 30 (A): CB 20.100 20.100 18.829 1.271 RESID 31 (I): C 171.500 171.500 174.990 -3.490 RESID 31 (I): CA 57.300 57.300 60.812 -3.512 RESID 31 (I): CB 39.000 39.000 39.284 -0.284 RESID 32 (I): C 171.700 171.700 174.281 -2.581 RESID 32 (I): CA 56.400 56.400 60.931 -4.531 RESID 32 (I): CB 39.200 39.200 40.867 -1.667 RESID 34 (L): C 171.200 171.200 175.125 -3.925 RESID 34 (L): CA 51.100 51.100 54.187 -3.087 RESID 34 (L): CB 43.700 43.700 44.017 -0.317 RESID 35 (M): C 171.300 171.300 175.979 -4.679 RESID 35 (M): CA 52.000 52.000 55.105 -3.105 RESID 35 (M): CB 33.800 33.800 35.532 -1.732 RESID 36 (V): C 171.500 171.500 176.043 -4.543 RESID 36 (V): CA 57.500 57.500 62.179 -4.679 RESID 36 (V): CB 32.200 32.200 30.084 2.116 RESID 38 (G): C 168.000 168.000 174.834 -6.834 RESID 38 (G): CA 42.800 42.800 44.651 -1.851 RESID 39 (V): C 172.100 172.100 175.716 -3.616 RESID 39 (V): CA 58.700 58.700 62.710 -4.010 RESID 39 (V): CB 31.200 31.200 30.884 0.316 N HA C CA CB H RESID 18 (V): ----- ----- -4.062 -3.516 -2.397 ----- RESID 19 (F): ----- ----- -2.321 -3.555 0.054 ----- RESID 21 (A): ----- ----- -4.496 -4.191 -0.209 ----- RESID 22 (E): ----- ----- -4.253 -3.018 1.981 ----- RESID 23 (N): ----- ----- -3.149 -3.003 -0.840 ----- RESID 28 (K): ----- ----- -3.550 -4.995 -2.506 ----- RESID 30 (A): ----- ----- -3.516 -4.316 1.271 ----- RESID 31 (I): ----- ----- -3.490 -3.512 -0.284 ----- RESID 32 (I): ----- ----- -2.581 -4.531 -1.667 ----- RESID 34 (L): ----- ----- -3.925 -3.087 -0.317 ----- RESID 35 (M): ----- ----- -4.679 -3.105 -1.732 ----- RESID 36 (V): ----- ----- -4.543 -4.679 2.116 ----- RESID 38 (G): ----- ----- -6.834 -1.851 ----- ----- RESID 39 (V): ----- ----- -3.616 -4.010 0.316 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.096 ppm Count: 15 Average Difference: 3.966 +/- 1.059 ppm DATA CS_STAT_INFO CA RMS: 3.740 ppm Count: 15 Average Difference: 3.657 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 1.502 ppm Count: 14 Average Difference: 0.183 +/- 1.547 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.362 -4.662 RESID 16 (K): CA 52.700 52.700 56.197 -3.498 RESID 16 (K): CB 34.400 34.400 33.281 1.119 RESID 18 (V): C 170.200 170.200 174.511 -4.311 RESID 18 (V): CA 58.200 58.200 61.847 -3.647 RESID 18 (V): CB 32.600 32.600 34.845 -2.245 RESID 19 (F): C 170.800 170.800 173.837 -3.037 RESID 19 (F): CA 53.100 53.100 56.759 -3.659 RESID 19 (F): CB 41.000 41.000 41.078 -0.078 RESID 21 (A): C 171.800 171.800 174.732 -2.932 RESID 21 (A): CA 47.800 47.800 51.324 -3.524 RESID 21 (A): CB 20.600 20.600 20.925 -0.325 RESID 22 (E): C 170.700 170.700 175.499 -4.799 RESID 22 (E): CA 52.600 52.600 55.352 -2.752 RESID 22 (E): CB 34.400 34.400 31.306 3.094 RESID 23 (N): C 171.000 171.000 174.621 -3.621 RESID 23 (N): CA 49.600 49.600 52.471 -2.871 RESID 23 (N): CB 39.600 39.600 39.374 0.226 RESID 28 (K): C 173.300 173.300 177.200 -3.900 RESID 28 (K): CA 53.500 53.500 55.996 -2.496 RESID 28 (K): CB 29.800 29.800 33.843 -4.043 RESID 30 (A): C 172.600 172.600 175.442 -2.842 RESID 30 (A): CA 48.400 48.400 52.320 -3.920 RESID 30 (A): CB 20.100 20.100 20.392 -0.292 RESID 31 (I): C 171.500 171.500 174.058 -2.558 RESID 31 (I): CA 57.300 57.300 59.944 -2.643 RESID 31 (I): CB 39.000 39.000 40.167 -1.167 RESID 32 (I): C 171.700 171.700 174.107 -2.407 RESID 32 (I): CA 56.400 56.400 60.824 -4.424 RESID 32 (I): CB 39.200 39.200 40.543 -1.343 RESID 34 (L): C 171.200 171.200 174.916 -3.716 RESID 34 (L): CA 51.100 51.100 53.997 -2.897 RESID 34 (L): CB 43.700 43.700 44.101 -0.401 RESID 35 (M): C 171.300 171.300 175.942 -4.642 RESID 35 (M): CA 52.000 52.000 54.872 -2.872 RESID 35 (M): CB 33.800 33.800 35.032 -1.232 RESID 36 (V): C 171.500 171.500 176.928 -5.428 RESID 36 (V): CA 57.500 57.500 63.304 -5.804 RESID 36 (V): CB 32.200 32.200 31.878 0.322 RESID 38 (G): C 168.000 168.000 173.584 -5.584 RESID 38 (G): CA 42.800 42.800 44.609 -1.809 RESID 39 (V): C 172.100 172.100 175.680 -3.580 RESID 39 (V): CA 58.700 58.700 62.233 -3.533 RESID 39 (V): CB 31.200 31.200 32.373 -1.173 N HA C CA CB H RESID 18 (V): ----- ----- -4.311 -3.647 -2.245 ----- RESID 19 (F): ----- ----- -3.037 -3.659 -0.078 ----- RESID 21 (A): ----- ----- -2.932 -3.524 -0.325 ----- RESID 22 (E): ----- ----- -4.799 -2.752 3.094 ----- RESID 23 (N): ----- ----- -3.621 -2.871 0.226 ----- RESID 28 (K): ----- ----- -3.900 -2.496 -4.043 ----- RESID 30 (A): ----- ----- -2.842 -3.920 -0.292 ----- RESID 31 (I): ----- ----- -2.558 -2.643 -1.167 ----- RESID 32 (I): ----- ----- -2.407 -4.424 -1.343 ----- RESID 34 (L): ----- ----- -3.716 -2.897 -0.401 ----- RESID 35 (M): ----- ----- -4.642 -2.872 -1.232 ----- RESID 36 (V): ----- ----- -5.428 -5.804 0.322 ----- RESID 38 (G): ----- ----- -5.584 -1.809 ----- ----- RESID 39 (V): ----- ----- -3.580 -3.533 -1.173 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.989 ppm Count: 15 Average Difference: 3.868 +/- 1.011 ppm DATA CS_STAT_INFO CA RMS: 3.477 ppm Count: 15 Average Difference: 3.357 +/- 0.941 ppm DATA CS_STAT_INFO CB RMS: 1.664 ppm Count: 14 Average Difference: 0.539 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.125 -4.425 RESID 16 (K): CA 52.700 52.700 56.394 -3.694 RESID 16 (K): CB 34.400 34.400 32.956 1.444 RESID 18 (V): C 170.200 170.200 174.484 -4.284 RESID 18 (V): CA 58.200 58.200 62.109 -3.909 RESID 18 (V): CB 32.600 32.600 34.598 -1.998 RESID 19 (F): C 170.800 170.800 173.883 -3.083 RESID 19 (F): CA 53.100 53.100 56.803 -3.703 RESID 19 (F): CB 41.000 41.000 41.609 -0.609 RESID 21 (A): C 171.800 171.800 174.483 -2.683 RESID 21 (A): CA 47.800 47.800 51.312 -3.512 RESID 21 (A): CB 20.600 20.600 21.047 -0.448 RESID 22 (E): C 170.700 170.700 175.265 -4.565 RESID 22 (E): CA 52.600 52.600 55.733 -3.133 RESID 22 (E): CB 34.400 34.400 31.272 3.128 RESID 23 (N): C 171.000 171.000 175.310 -4.310 RESID 23 (N): CA 49.600 49.600 52.269 -2.669 RESID 23 (N): CB 39.600 39.600 39.758 -0.158 RESID 28 (K): C 173.300 173.300 176.250 -2.950 RESID 28 (K): CA 53.500 53.500 56.604 -3.104 RESID 28 (K): CB 29.800 29.800 31.037 -1.236 RESID 30 (A): C 172.600 172.600 176.277 -3.677 RESID 30 (A): CA 48.400 48.400 51.497 -3.097 RESID 30 (A): CB 20.100 20.100 19.835 0.265 RESID 31 (I): C 171.500 171.500 175.217 -3.717 RESID 31 (I): CA 57.300 57.300 60.995 -3.695 RESID 31 (I): CB 39.000 39.000 40.185 -1.185 RESID 32 (I): C 171.700 171.700 174.363 -2.663 RESID 32 (I): CA 56.400 56.400 61.037 -4.637 RESID 32 (I): CB 39.200 39.200 40.938 -1.738 RESID 34 (L): C 171.200 171.200 175.348 -4.148 RESID 34 (L): CA 51.100 51.100 53.443 -2.343 RESID 34 (L): CB 43.700 43.700 44.776 -1.076 RESID 35 (M): C 171.300 171.300 176.274 -4.974 RESID 35 (M): CA 52.000 52.000 54.556 -2.556 RESID 35 (M): CB 33.800 33.800 34.954 -1.154 RESID 36 (V): C 171.500 171.500 176.717 -5.217 RESID 36 (V): CA 57.500 57.500 62.992 -5.492 RESID 36 (V): CB 32.200 32.200 31.595 0.605 RESID 38 (G): C 168.000 168.000 174.414 -6.414 RESID 38 (G): CA 42.800 42.800 44.490 -1.690 RESID 39 (V): C 172.100 172.100 174.966 -2.866 RESID 39 (V): CA 58.700 58.700 62.227 -3.527 RESID 39 (V): CB 31.200 31.200 32.184 -0.984 N HA C CA CB H RESID 18 (V): ----- ----- -4.284 -3.909 -1.998 ----- RESID 19 (F): ----- ----- -3.083 -3.703 -0.609 ----- RESID 21 (A): ----- ----- -2.683 -3.512 -0.448 ----- RESID 22 (E): ----- ----- -4.565 -3.133 3.128 ----- RESID 23 (N): ----- ----- -4.310 -2.669 -0.158 ----- RESID 28 (K): ----- ----- -2.950 -3.104 -1.236 ----- RESID 30 (A): ----- ----- -3.677 -3.097 0.265 ----- RESID 31 (I): ----- ----- -3.717 -3.695 -1.185 ----- RESID 32 (I): ----- ----- -2.663 -4.637 -1.738 ----- RESID 34 (L): ----- ----- -4.148 -2.343 -1.076 ----- RESID 35 (M): ----- ----- -4.974 -2.556 -1.154 ----- RESID 36 (V): ----- ----- -5.217 -5.492 0.605 ----- RESID 38 (G): ----- ----- -6.414 -1.690 ----- ----- RESID 39 (V): ----- ----- -2.866 -3.527 -0.984 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.129 ppm Count: 15 Average Difference: 3.998 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 3.500 ppm Count: 15 Average Difference: 3.384 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 1.371 ppm Count: 14 Average Difference: 0.367 +/- 1.370 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.654 -4.954 RESID 16 (K): CA 52.700 52.700 56.243 -3.543 RESID 16 (K): CB 34.400 34.400 32.824 1.576 RESID 18 (V): C 170.200 170.200 174.511 -4.311 RESID 18 (V): CA 58.200 58.200 62.058 -3.858 RESID 18 (V): CB 32.600 32.600 34.625 -2.025 RESID 19 (F): C 170.800 170.800 173.566 -2.766 RESID 19 (F): CA 53.100 53.100 56.853 -3.753 RESID 19 (F): CB 41.000 41.000 41.646 -0.646 RESID 21 (A): C 171.800 171.800 175.624 -3.824 RESID 21 (A): CA 47.800 47.800 51.765 -3.965 RESID 21 (A): CB 20.600 20.600 20.689 -0.089 RESID 22 (E): C 170.700 170.700 175.171 -4.471 RESID 22 (E): CA 52.600 52.600 55.729 -3.129 RESID 22 (E): CB 34.400 34.400 31.727 2.674 RESID 23 (N): C 171.000 171.000 174.372 -3.372 RESID 23 (N): CA 49.600 49.600 53.164 -3.564 RESID 23 (N): CB 39.600 39.600 39.264 0.336 RESID 28 (K): C 173.300 173.300 175.044 -1.744 RESID 28 (K): CA 53.500 53.500 56.405 -2.905 RESID 28 (K): CB 29.800 29.800 32.630 -2.830 RESID 30 (A): C 172.600 172.600 176.499 -3.899 RESID 30 (A): CA 48.400 48.400 52.431 -4.031 RESID 30 (A): CB 20.100 20.100 17.962 2.138 RESID 31 (I): C 171.500 171.500 174.176 -2.676 RESID 31 (I): CA 57.300 57.300 60.462 -3.162 RESID 31 (I): CB 39.000 39.000 39.423 -0.423 RESID 32 (I): C 171.700 171.700 174.280 -2.580 RESID 32 (I): CA 56.400 56.400 60.755 -4.355 RESID 32 (I): CB 39.200 39.200 40.559 -1.359 RESID 34 (L): C 171.200 171.200 175.348 -4.148 RESID 34 (L): CA 51.100 51.100 53.480 -2.380 RESID 34 (L): CB 43.700 43.700 44.839 -1.139 RESID 35 (M): C 171.300 171.300 175.859 -4.559 RESID 35 (M): CA 52.000 52.000 54.865 -2.865 RESID 35 (M): CB 33.800 33.800 35.455 -1.655 RESID 36 (V): C 171.500 171.500 177.039 -5.539 RESID 36 (V): CA 57.500 57.500 62.884 -5.384 RESID 36 (V): CB 32.200 32.200 31.773 0.427 RESID 38 (G): C 168.000 168.000 174.291 -6.291 RESID 38 (G): CA 42.800 42.800 44.250 -1.450 RESID 39 (V): C 172.100 172.100 175.486 -3.386 RESID 39 (V): CA 58.700 58.700 61.510 -2.810 RESID 39 (V): CB 31.200 31.200 32.728 -1.528 N HA C CA CB H RESID 18 (V): ----- ----- -4.311 -3.858 -2.025 ----- RESID 19 (F): ----- ----- -2.766 -3.753 -0.646 ----- RESID 21 (A): ----- ----- -3.824 -3.965 -0.089 ----- RESID 22 (E): ----- ----- -4.471 -3.129 2.674 ----- RESID 23 (N): ----- ----- -3.372 -3.564 0.336 ----- RESID 28 (K): ----- ----- -1.744 -2.905 -2.830 ----- RESID 30 (A): ----- ----- -3.899 -4.031 2.138 ----- RESID 31 (I): ----- ----- -2.676 -3.162 -0.423 ----- RESID 32 (I): ----- ----- -2.580 -4.355 -1.359 ----- RESID 34 (L): ----- ----- -4.148 -2.380 -1.139 ----- RESID 35 (M): ----- ----- -4.559 -2.865 -1.655 ----- RESID 36 (V): ----- ----- -5.539 -5.384 0.427 ----- RESID 38 (G): ----- ----- -6.291 -1.450 ----- ----- RESID 39 (V): ----- ----- -3.386 -2.810 -1.528 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.070 ppm Count: 15 Average Difference: 3.901 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 3.524 ppm Count: 15 Average Difference: 3.410 +/- 0.918 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 14 Average Difference: 0.325 +/- 1.616 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 174.925 -4.225 RESID 16 (K): CA 52.700 52.700 56.130 -3.430 RESID 16 (K): CB 34.400 34.400 33.224 1.176 RESID 18 (V): C 170.200 170.200 174.465 -4.265 RESID 18 (V): CA 58.200 58.200 62.011 -3.811 RESID 18 (V): CB 32.600 32.600 34.706 -2.106 RESID 19 (F): C 170.800 170.800 173.624 -2.824 RESID 19 (F): CA 53.100 53.100 56.804 -3.704 RESID 19 (F): CB 41.000 41.000 41.596 -0.596 RESID 21 (A): C 171.800 171.800 174.906 -3.106 RESID 21 (A): CA 47.800 47.800 51.466 -3.666 RESID 21 (A): CB 20.600 20.600 21.124 -0.524 RESID 22 (E): C 170.700 170.700 175.190 -4.490 RESID 22 (E): CA 52.600 52.600 55.797 -3.197 RESID 22 (E): CB 34.400 34.400 31.169 3.231 RESID 23 (N): C 171.000 171.000 174.085 -3.085 RESID 23 (N): CA 49.600 49.600 52.868 -3.268 RESID 23 (N): CB 39.600 39.600 39.552 0.048 RESID 28 (K): C 173.300 173.300 176.617 -3.317 RESID 28 (K): CA 53.500 53.500 56.924 -3.424 RESID 28 (K): CB 29.800 29.800 33.133 -3.333 RESID 30 (A): C 172.600 172.600 176.323 -3.723 RESID 30 (A): CA 48.400 48.400 52.049 -3.649 RESID 30 (A): CB 20.100 20.100 20.229 -0.129 RESID 31 (I): C 171.500 171.500 174.752 -3.252 RESID 31 (I): CA 57.300 57.300 59.954 -2.654 RESID 31 (I): CB 39.000 39.000 40.466 -1.466 RESID 32 (I): C 171.700 171.700 174.590 -2.890 RESID 32 (I): CA 56.400 56.400 60.518 -4.118 RESID 32 (I): CB 39.200 39.200 40.250 -1.050 RESID 34 (L): C 171.200 171.200 175.537 -4.337 RESID 34 (L): CA 51.100 51.100 53.965 -2.865 RESID 34 (L): CB 43.700 43.700 43.906 -0.206 RESID 35 (M): C 171.300 171.300 176.201 -4.901 RESID 35 (M): CA 52.000 52.000 54.908 -2.908 RESID 35 (M): CB 33.800 33.800 34.895 -1.095 RESID 36 (V): C 171.500 171.500 176.951 -5.451 RESID 36 (V): CA 57.500 57.500 62.125 -4.625 RESID 36 (V): CB 32.200 32.200 31.791 0.409 RESID 38 (G): C 168.000 168.000 173.340 -5.340 RESID 38 (G): CA 42.800 42.800 44.111 -1.312 RESID 39 (V): C 172.100 172.100 175.881 -3.781 RESID 39 (V): CA 58.700 58.700 62.401 -3.701 RESID 39 (V): CB 31.200 31.200 32.068 -0.868 N HA C CA CB H RESID 18 (V): ----- ----- -4.265 -3.811 -2.106 ----- RESID 19 (F): ----- ----- -2.824 -3.704 -0.596 ----- RESID 21 (A): ----- ----- -3.106 -3.666 -0.524 ----- RESID 22 (E): ----- ----- -4.490 -3.197 3.231 ----- RESID 23 (N): ----- ----- -3.085 -3.268 0.048 ----- RESID 28 (K): ----- ----- -3.317 -3.424 -3.333 ----- RESID 30 (A): ----- ----- -3.723 -3.649 -0.129 ----- RESID 31 (I): ----- ----- -3.252 -2.654 -1.466 ----- RESID 32 (I): ----- ----- -2.890 -4.118 -1.050 ----- RESID 34 (L): ----- ----- -4.337 -2.865 -0.206 ----- RESID 35 (M): ----- ----- -4.901 -2.908 -1.095 ----- RESID 36 (V): ----- ----- -5.451 -4.625 0.409 ----- RESID 38 (G): ----- ----- -5.340 -1.312 ----- ----- RESID 39 (V): ----- ----- -3.781 -3.701 -0.868 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.021 ppm Count: 15 Average Difference: 3.932 +/- 0.867 ppm DATA CS_STAT_INFO CA RMS: 3.434 ppm Count: 15 Average Difference: 3.355 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 1.545 ppm Count: 14 Average Difference: 0.465 +/- 1.529 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.291 -4.591 RESID 16 (K): CA 52.700 52.700 56.096 -3.396 RESID 16 (K): CB 34.400 34.400 32.628 1.772 RESID 18 (V): C 170.200 170.200 174.494 -4.294 RESID 18 (V): CA 58.200 58.200 62.023 -3.823 RESID 18 (V): CB 32.600 32.600 35.090 -2.490 RESID 19 (F): C 170.800 170.800 173.684 -2.884 RESID 19 (F): CA 53.100 53.100 56.638 -3.538 RESID 19 (F): CB 41.000 41.000 41.025 -0.025 RESID 21 (A): C 171.800 171.800 174.767 -2.967 RESID 21 (A): CA 47.800 47.800 51.469 -3.669 RESID 21 (A): CB 20.600 20.600 21.144 -0.544 RESID 22 (E): C 170.700 170.700 175.245 -4.545 RESID 22 (E): CA 52.600 52.600 56.124 -3.524 RESID 22 (E): CB 34.400 34.400 31.521 2.878 RESID 23 (N): C 171.000 171.000 176.026 -5.026 RESID 23 (N): CA 49.600 49.600 52.689 -3.089 RESID 23 (N): CB 39.600 39.600 39.224 0.376 RESID 28 (K): C 173.300 173.300 175.292 -1.992 RESID 28 (K): CA 53.500 53.500 55.684 -2.183 RESID 28 (K): CB 29.800 29.800 34.302 -4.502 RESID 30 (A): C 172.600 172.600 176.830 -4.230 RESID 30 (A): CA 48.400 48.400 51.857 -3.457 RESID 30 (A): CB 20.100 20.100 19.536 0.564 RESID 31 (I): C 171.500 171.500 175.356 -3.856 RESID 31 (I): CA 57.300 57.300 61.089 -3.789 RESID 31 (I): CB 39.000 39.000 40.635 -1.635 RESID 32 (I): C 171.700 171.700 174.304 -2.604 RESID 32 (I): CA 56.400 56.400 60.983 -4.583 RESID 32 (I): CB 39.200 39.200 40.918 -1.718 RESID 34 (L): C 171.200 171.200 175.328 -4.128 RESID 34 (L): CA 51.100 51.100 53.347 -2.247 RESID 34 (L): CB 43.700 43.700 44.716 -1.016 RESID 35 (M): C 171.300 171.300 175.784 -4.484 RESID 35 (M): CA 52.000 52.000 54.499 -2.499 RESID 35 (M): CB 33.800 33.800 35.144 -1.344 RESID 36 (V): C 171.500 171.500 177.296 -5.796 RESID 36 (V): CA 57.500 57.500 63.502 -6.002 RESID 36 (V): CB 32.200 32.200 31.697 0.503 RESID 38 (G): C 168.000 168.000 173.881 -5.881 RESID 38 (G): CA 42.800 42.800 45.487 -2.687 RESID 39 (V): C 172.100 172.100 174.555 -2.455 RESID 39 (V): CA 58.700 58.700 61.389 -2.689 RESID 39 (V): CB 31.200 31.200 34.386 -3.186 N HA C CA CB H RESID 18 (V): ----- ----- -4.294 -3.823 -2.490 ----- RESID 19 (F): ----- ----- -2.884 -3.538 -0.025 ----- RESID 21 (A): ----- ----- -2.967 -3.669 -0.544 ----- RESID 22 (E): ----- ----- -4.545 -3.524 2.878 ----- RESID 23 (N): ----- ----- -5.026 -3.089 0.376 ----- RESID 28 (K): ----- ----- -1.992 -2.183 -4.502 ----- RESID 30 (A): ----- ----- -4.230 -3.457 0.564 ----- RESID 31 (I): ----- ----- -3.856 -3.789 -1.635 ----- RESID 32 (I): ----- ----- -2.604 -4.583 -1.718 ----- RESID 34 (L): ----- ----- -4.128 -2.247 -1.016 ----- RESID 35 (M): ----- ----- -4.484 -2.499 -1.344 ----- RESID 36 (V): ----- ----- -5.796 -6.002 0.503 ----- RESID 38 (G): ----- ----- -5.881 -2.687 ----- ----- RESID 39 (V): ----- ----- -2.455 -2.689 -3.186 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.143 ppm Count: 15 Average Difference: 3.982 +/- 1.182 ppm DATA CS_STAT_INFO CA RMS: 3.540 ppm Count: 15 Average Difference: 3.412 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 2.027 ppm Count: 14 Average Difference: 0.740 +/- 1.958 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.034 -4.334 RESID 16 (K): CA 52.700 52.700 56.516 -3.816 RESID 16 (K): CB 34.400 34.400 33.178 1.222 RESID 18 (V): C 170.200 170.200 174.483 -4.283 RESID 18 (V): CA 58.200 58.200 61.859 -3.659 RESID 18 (V): CB 32.600 32.600 34.871 -2.271 RESID 19 (F): C 170.800 170.800 173.494 -2.694 RESID 19 (F): CA 53.100 53.100 56.915 -3.815 RESID 19 (F): CB 41.000 41.000 41.204 -0.204 RESID 21 (A): C 171.800 171.800 175.234 -3.434 RESID 21 (A): CA 47.800 47.800 51.532 -3.732 RESID 21 (A): CB 20.600 20.600 21.114 -0.514 RESID 22 (E): C 170.700 170.700 174.959 -4.259 RESID 22 (E): CA 52.600 52.600 56.056 -3.456 RESID 22 (E): CB 34.400 34.400 31.781 2.619 RESID 23 (N): C 171.000 171.000 175.382 -4.382 RESID 23 (N): CA 49.600 49.600 52.539 -2.939 RESID 23 (N): CB 39.600 39.600 39.560 0.040 RESID 28 (K): C 173.300 173.300 175.621 -2.321 RESID 28 (K): CA 53.500 53.500 56.673 -3.173 RESID 28 (K): CB 29.800 29.800 31.172 -1.372 RESID 30 (A): C 172.600 172.600 176.662 -4.062 RESID 30 (A): CA 48.400 48.400 52.785 -4.385 RESID 30 (A): CB 20.100 20.100 17.872 2.228 RESID 31 (I): C 171.500 171.500 174.432 -2.932 RESID 31 (I): CA 57.300 57.300 60.408 -3.108 RESID 31 (I): CB 39.000 39.000 39.686 -0.686 RESID 32 (I): C 171.700 171.700 174.395 -2.695 RESID 32 (I): CA 56.400 56.400 60.919 -4.519 RESID 32 (I): CB 39.200 39.200 40.561 -1.361 RESID 34 (L): C 171.200 171.200 175.305 -4.105 RESID 34 (L): CA 51.100 51.100 53.804 -2.704 RESID 34 (L): CB 43.700 43.700 44.105 -0.405 RESID 35 (M): C 171.300 171.300 176.156 -4.856 RESID 35 (M): CA 52.000 52.000 54.687 -2.687 RESID 35 (M): CB 33.800 33.800 34.276 -0.476 RESID 36 (V): C 171.500 171.500 177.238 -5.738 RESID 36 (V): CA 57.500 57.500 63.171 -5.671 RESID 36 (V): CB 32.200 32.200 32.088 0.112 RESID 38 (G): C 168.000 168.000 174.411 -6.411 RESID 38 (G): CA 42.800 42.800 44.832 -2.032 RESID 39 (V): C 172.100 172.100 175.446 -3.346 RESID 39 (V): CA 58.700 58.700 62.282 -3.582 RESID 39 (V): CB 31.200 31.200 32.320 -1.120 N HA C CA CB H RESID 18 (V): ----- ----- -4.283 -3.659 -2.271 ----- RESID 19 (F): ----- ----- -2.694 -3.815 -0.204 ----- RESID 21 (A): ----- ----- -3.434 -3.732 -0.514 ----- RESID 22 (E): ----- ----- -4.259 -3.456 2.619 ----- RESID 23 (N): ----- ----- -4.382 -2.939 0.040 ----- RESID 28 (K): ----- ----- -2.321 -3.173 -1.372 ----- RESID 30 (A): ----- ----- -4.062 -4.385 2.228 ----- RESID 31 (I): ----- ----- -2.932 -3.108 -0.686 ----- RESID 32 (I): ----- ----- -2.695 -4.519 -1.361 ----- RESID 34 (L): ----- ----- -4.105 -2.704 -0.405 ----- RESID 35 (M): ----- ----- -4.856 -2.687 -0.476 ----- RESID 36 (V): ----- ----- -5.738 -5.671 0.112 ----- RESID 38 (G): ----- ----- -6.411 -2.032 ----- ----- RESID 39 (V): ----- ----- -3.346 -3.582 -1.120 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 4.139 ppm Count: 15 Average Difference: 3.990 +/- 1.137 ppm DATA CS_STAT_INFO CA RMS: 3.652 ppm Count: 15 Average Difference: 3.552 +/- 0.879 ppm DATA CS_STAT_INFO CB RMS: 1.327 ppm Count: 14 Average Difference: 0.156 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 16 (K): C 170.700 170.700 175.515 -4.815 RESID 16 (K): CA 52.700 52.700 56.095 -3.395 RESID 16 (K): CB 34.400 34.400 32.815 1.585 RESID 18 (V): C 170.200 170.200 174.430 -4.230 RESID 18 (V): CA 58.200 58.200 62.064 -3.864 RESID 18 (V): CB 32.600 32.600 34.836 -2.236 RESID 19 (F): C 170.800 170.800 173.529 -2.729 RESID 19 (F): CA 53.100 53.100 56.785 -3.685 RESID 19 (F): CB 41.000 41.000 41.569 -0.570 RESID 21 (A): C 171.800 171.800 175.184 -3.384 RESID 21 (A): CA 47.800 47.800 52.079 -4.279 RESID 21 (A): CB 20.600 20.600 20.812 -0.212 RESID 22 (E): C 170.700 170.700 175.114 -4.414 RESID 22 (E): CA 52.600 52.600 56.123 -3.523 RESID 22 (E): CB 34.400 34.400 31.440 2.960 RESID 23 (N): C 171.000 171.000 173.985 -2.985 RESID 23 (N): CA 49.600 49.600 52.995 -3.394 RESID 23 (N): CB 39.600 39.600 39.034 0.566 RESID 28 (K): C 173.300 173.300 175.487 -2.187 RESID 28 (K): CA 53.500 53.500 56.245 -2.745 RESID 28 (K): CB 29.800 29.800 32.044 -2.244 RESID 30 (A): C 172.600 172.600 176.251 -3.651 RESID 30 (A): CA 48.400 48.400 52.826 -4.426 RESID 30 (A): CB 20.100 20.100 18.431 1.669 RESID 31 (I): C 171.500 171.500 175.121 -3.621 RESID 31 (I): CA 57.300 57.300 60.756 -3.456 RESID 31 (I): CB 39.000 39.000 39.522 -0.522 RESID 32 (I): C 171.700 171.700 174.212 -2.512 RESID 32 (I): CA 56.400 56.400 60.807 -4.407 RESID 32 (I): CB 39.200 39.200 40.669 -1.469 RESID 34 (L): C 171.200 171.200 175.099 -3.899 RESID 34 (L): CA 51.100 51.100 54.359 -3.259 RESID 34 (L): CB 43.700 43.700 44.180 -0.480 RESID 35 (M): C 171.300 171.300 175.311 -4.011 RESID 35 (M): CA 52.000 52.000 54.764 -2.764 RESID 35 (M): CB 33.800 33.800 34.463 -0.663 RESID 36 (V): C 171.500 171.500 176.913 -5.413 RESID 36 (V): CA 57.500 57.500 61.345 -3.845 RESID 36 (V): CB 32.200 32.200 32.729 -0.529 RESID 38 (G): C 168.000 168.000 173.411 -5.411 RESID 38 (G): CA 42.800 42.800 44.578 -1.778 RESID 39 (V): C 172.100 172.100 174.430 -2.330 RESID 39 (V): CA 58.700 58.700 61.661 -2.961 RESID 39 (V): CB 31.200 31.200 33.582 -2.382 N HA C CA CB H RESID 18 (V): ----- ----- -4.230 -3.864 -2.236 ----- RESID 19 (F): ----- ----- -2.729 -3.685 -0.570 ----- RESID 21 (A): ----- ----- -3.384 -4.279 -0.212 ----- RESID 22 (E): ----- ----- -4.414 -3.523 2.960 ----- RESID 23 (N): ----- ----- -2.985 -3.394 0.566 ----- RESID 28 (K): ----- ----- -2.187 -2.745 -2.244 ----- RESID 30 (A): ----- ----- -3.651 -4.426 1.669 ----- RESID 31 (I): ----- ----- -3.621 -3.456 -0.522 ----- RESID 32 (I): ----- ----- -2.512 -4.407 -1.469 ----- RESID 34 (L): ----- ----- -3.899 -3.259 -0.480 ----- RESID 35 (M): ----- ----- -4.011 -2.764 -0.663 ----- RESID 36 (V): ----- ----- -5.413 -3.845 -0.529 ----- RESID 38 (G): ----- ----- -5.411 -1.778 ----- ----- RESID 39 (V): ----- ----- -2.330 -2.961 -2.382 ----- DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.840 ppm Count: 15 Average Difference: 3.706 +/- 1.041 ppm DATA CS_STAT_INFO CA RMS: 3.519 ppm Count: 15 Average Difference: 3.452 +/- 0.707 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 14 Average Difference: 0.323 +/- 1.578 ppm DATA CS_STAT_INFO HN RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm