For BMRB entry 18510: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.717 -0.512 RESID 2 (N): CA 49.780 49.780 52.904 -3.124 RESID 2 (N): CB 35.900 35.900 36.609 -0.709 RESID 2 (N): H 8.461 8.461 8.878 -0.417 RESID 3 (C): HA 4.184 4.184 4.681 -0.497 RESID 3 (C): CA 51.530 51.530 58.046 -6.516 RESID 3 (C): CB 37.600 37.600 24.775 12.825 RESID 3 (C): H 8.353 8.353 8.499 -0.146 RESID 4 (S): HA 3.876 3.876 4.696 -0.820 RESID 4 (S): CA 55.100 55.100 57.415 -2.315 RESID 4 (S): CB 60.060 60.060 64.513 -4.453 RESID 4 (S): H 7.829 7.829 7.776 0.053 RESID 5 (R): HA 3.479 3.479 4.113 -0.634 RESID 5 (R): CA 54.400 54.400 58.335 -3.935 RESID 5 (R): CB 27.090 27.090 30.363 -3.273 RESID 5 (R): H 8.119 8.119 8.814 -0.695 RESID 6 (W): HA 4.114 4.114 4.692 -0.578 RESID 6 (W): CA 54.220 54.220 55.625 -1.405 RESID 6 (W): CB 40.000 40.000 28.715 11.285 RESID 6 (W): H 7.443 7.443 8.250 -0.807 RESID 7 (A): HA 3.671 3.671 4.577 -0.906 RESID 7 (A): CA 49.500 49.500 52.007 -2.507 RESID 7 (A): CB 16.300 16.300 18.603 -2.303 RESID 7 (A): H 7.176 7.176 8.063 -0.887 RESID 8 (R): HA 3.587 3.587 4.372 -0.785 RESID 8 (R): CA 54.300 54.300 57.647 -3.347 RESID 8 (R): CB 27.100 27.100 30.476 -3.376 RESID 8 (R): H 7.849 7.849 8.133 -0.284 RESID 9 (D): HA 4.003 4.003 4.655 -0.652 RESID 9 (D): CA 51.010 51.010 54.496 -3.486 RESID 9 (D): CB 37.800 37.800 41.435 -3.635 RESID 9 (D): H 7.641 7.641 8.284 -0.643 RESID 10 (H): HA 3.989 3.989 4.430 -0.441 RESID 10 (H): CA 50.890 50.890 56.965 -6.075 RESID 10 (H): CB 40.100 40.100 30.005 10.095 RESID 10 (H): H 7.712 7.712 8.498 -0.786 RESID 11 (S): HA 3.867 3.867 4.389 -0.522 RESID 11 (S): CA 55.840 55.840 58.608 -2.768 RESID 11 (S): CB 60.090 60.090 62.016 -1.926 RESID 11 (S): H 7.768 7.768 8.663 -0.895 RESID 12 (R): HA 3.669 3.669 4.513 -0.844 RESID 12 (R): CA 54.580 54.580 55.586 -1.006 RESID 12 (R): CB 26.900 26.900 28.742 -1.842 RESID 12 (R): H 8.180 8.180 8.356 -0.176 RESID 13 (C): HA 4.014 4.014 4.449 -0.435 RESID 13 (C): CA 53.660 53.660 58.842 -5.182 RESID 13 (C): CB 40.100 40.100 25.741 14.359 RESID 13 (C): H 7.897 7.897 8.346 -0.449 N HA C CA CB H RESID 3 (C): ----- -0.497 ----- -6.516 12.825 -0.146 RESID 4 (S): ----- -0.820 ----- -2.315 -4.453 0.053 RESID 5 (R): ----- -0.634 ----- -3.935 -3.273 -0.695 RESID 6 (W): ----- -0.578 ----- -1.405 11.285 -0.807 RESID 7 (A): ----- -0.906 ----- -2.507 -2.303 -0.887 RESID 8 (R): ----- -0.785 ----- -3.347 -3.376 -0.284 RESID 9 (D): ----- -0.652 ----- -3.486 -3.635 -0.643 RESID 10 (H): ----- -0.441 ----- -6.075 10.095 -0.786 RESID 11 (S): ----- -0.522 ----- -2.768 -1.926 -0.895 RESID 12 (R): ----- -0.844 ----- -1.006 -1.842 -0.176 RESID 13 (C): ----- -0.435 ----- -5.182 14.359 -0.449 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.655 ppm Count: 12 Average Difference: 0.636 +/- 0.166 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: 3.842 ppm Count: 12 Average Difference: 3.472 +/- 1.717 ppm DATA CS_STAT_INFO CB RMS: 7.461 ppm Count: 12 Average Difference: -2.254 +/- 7.429 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 12 Average Difference: 0.511 +/- 0.321 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.950 -0.745 RESID 2 (N): CA 49.780 49.780 53.330 -3.550 RESID 2 (N): CB 35.900 35.900 38.208 -2.308 RESID 2 (N): H 8.461 8.461 8.651 -0.190 RESID 3 (C): HA 4.184 4.184 4.301 -0.117 RESID 3 (C): CA 51.530 51.530 59.772 -8.242 RESID 3 (C): CB 37.600 37.600 27.222 10.378 RESID 3 (C): H 8.353 8.353 7.978 0.375 RESID 4 (S): HA 3.876 3.876 4.393 -0.517 RESID 4 (S): CA 55.100 55.100 58.522 -3.422 RESID 4 (S): CB 60.060 60.060 64.242 -4.182 RESID 4 (S): H 7.829 7.829 8.537 -0.708 RESID 5 (R): HA 3.479 3.479 4.150 -0.671 RESID 5 (R): CA 54.400 54.400 57.451 -3.051 RESID 5 (R): CB 27.090 27.090 30.015 -2.925 RESID 5 (R): H 8.119 8.119 8.739 -0.620 RESID 6 (W): HA 4.114 4.114 4.441 -0.327 RESID 6 (W): CA 54.220 54.220 58.105 -3.885 RESID 6 (W): CB 40.000 40.000 29.356 10.644 RESID 6 (W): H 7.443 7.443 7.722 -0.279 RESID 7 (A): HA 3.671 3.671 4.491 -0.820 RESID 7 (A): CA 49.500 49.500 51.570 -2.070 RESID 7 (A): CB 16.300 16.300 20.385 -4.085 RESID 7 (A): H 7.176 7.176 7.956 -0.780 RESID 8 (R): HA 3.587 3.587 4.338 -0.751 RESID 8 (R): CA 54.300 54.300 55.762 -1.462 RESID 8 (R): CB 27.100 27.100 31.167 -4.067 RESID 8 (R): H 7.849 7.849 8.612 -0.763 RESID 9 (D): HA 4.003 4.003 4.377 -0.374 RESID 9 (D): CA 51.010 51.010 56.626 -5.616 RESID 9 (D): CB 37.800 37.800 40.792 -2.992 RESID 9 (D): H 7.641 7.641 8.691 -1.050 RESID 10 (H): HA 3.989 3.989 4.514 -0.525 RESID 10 (H): CA 50.890 50.890 56.757 -5.867 RESID 10 (H): CB 40.100 40.100 29.898 10.202 RESID 10 (H): H 7.712 7.712 8.047 -0.335 RESID 11 (S): HA 3.867 3.867 4.514 -0.647 RESID 11 (S): CA 55.840 55.840 57.449 -1.609 RESID 11 (S): CB 60.090 60.090 61.934 -1.845 RESID 11 (S): H 7.768 7.768 8.079 -0.311 RESID 12 (R): HA 3.669 3.669 4.485 -0.816 RESID 12 (R): CA 54.580 54.580 55.664 -1.084 RESID 12 (R): CB 26.900 26.900 29.071 -2.171 RESID 12 (R): H 8.180 8.180 8.054 0.126 RESID 13 (C): HA 4.014 4.014 4.345 -0.331 RESID 13 (C): CA 53.660 53.660 59.538 -5.878 RESID 13 (C): CB 40.100 40.100 25.869 14.230 RESID 13 (C): H 7.897 7.897 8.312 -0.415 N HA C CA CB H RESID 3 (C): ----- -0.117 ----- -8.242 10.378 0.375 RESID 4 (S): ----- -0.517 ----- -3.422 -4.182 -0.708 RESID 5 (R): ----- -0.671 ----- -3.051 -2.925 -0.620 RESID 6 (W): ----- -0.327 ----- -3.885 10.644 -0.279 RESID 7 (A): ----- -0.820 ----- -2.070 -4.085 -0.780 RESID 8 (R): ----- -0.751 ----- -1.462 -4.067 -0.763 RESID 9 (D): ----- -0.374 ----- -5.616 -2.992 -1.050 RESID 10 (H): ----- -0.525 ----- -5.867 10.202 -0.335 RESID 11 (S): ----- -0.647 ----- -1.609 -1.845 -0.311 RESID 12 (R): ----- -0.816 ----- -1.084 -2.171 0.126 RESID 13 (C): ----- -0.331 ----- -5.878 14.230 -0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.594 ppm Count: 12 Average Difference: 0.553 +/- 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: 4.353 ppm Count: 12 Average Difference: 3.811 +/- 2.196 ppm DATA CS_STAT_INFO CB RMS: 7.125 ppm Count: 12 Average Difference: -1.740 +/- 7.217 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 12 Average Difference: 0.413 +/- 0.403 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.674 -0.469 RESID 2 (N): CA 49.780 49.780 52.817 -3.037 RESID 2 (N): CB 35.900 35.900 36.982 -1.082 RESID 2 (N): H 8.461 8.461 8.806 -0.345 RESID 3 (C): HA 4.184 4.184 4.452 -0.268 RESID 3 (C): CA 51.530 51.530 58.595 -7.065 RESID 3 (C): CB 37.600 37.600 24.720 12.880 RESID 3 (C): H 8.353 8.353 8.187 0.166 RESID 4 (S): HA 3.876 3.876 4.649 -0.773 RESID 4 (S): CA 55.100 55.100 57.660 -2.560 RESID 4 (S): CB 60.060 60.060 64.923 -4.863 RESID 4 (S): H 7.829 7.829 7.912 -0.083 RESID 5 (R): HA 3.479 3.479 4.140 -0.661 RESID 5 (R): CA 54.400 54.400 58.074 -3.674 RESID 5 (R): CB 27.090 27.090 30.321 -3.231 RESID 5 (R): H 8.119 8.119 8.873 -0.754 RESID 6 (W): HA 4.114 4.114 4.555 -0.441 RESID 6 (W): CA 54.220 54.220 58.170 -3.950 RESID 6 (W): CB 40.000 40.000 29.536 10.464 RESID 6 (W): H 7.443 7.443 7.919 -0.476 RESID 7 (A): HA 3.671 3.671 4.513 -0.842 RESID 7 (A): CA 49.500 49.500 51.586 -2.086 RESID 7 (A): CB 16.300 16.300 18.158 -1.858 RESID 7 (A): H 7.176 7.176 8.093 -0.917 RESID 8 (R): HA 3.587 3.587 4.423 -0.836 RESID 8 (R): CA 54.300 54.300 55.895 -1.595 RESID 8 (R): CB 27.100 27.100 31.148 -4.048 RESID 8 (R): H 7.849 7.849 7.975 -0.126 RESID 9 (D): HA 4.003 4.003 4.558 -0.555 RESID 9 (D): CA 51.010 51.010 52.913 -1.903 RESID 9 (D): CB 37.800 37.800 42.657 -4.857 RESID 9 (D): H 7.641 7.641 8.370 -0.729 RESID 10 (H): HA 3.989 3.989 4.506 -0.517 RESID 10 (H): CA 50.890 50.890 57.239 -6.349 RESID 10 (H): CB 40.100 40.100 30.231 9.869 RESID 10 (H): H 7.712 7.712 8.305 -0.593 RESID 11 (S): HA 3.867 3.867 4.517 -0.650 RESID 11 (S): CA 55.840 55.840 58.138 -2.298 RESID 11 (S): CB 60.090 60.090 62.757 -2.667 RESID 11 (S): H 7.768 7.768 8.253 -0.485 RESID 12 (R): HA 3.669 3.669 4.528 -0.859 RESID 12 (R): CA 54.580 54.580 55.561 -0.981 RESID 12 (R): CB 26.900 26.900 29.121 -2.221 RESID 12 (R): H 8.180 8.180 8.492 -0.312 RESID 13 (C): HA 4.014 4.014 4.655 -0.641 RESID 13 (C): CA 53.660 53.660 57.425 -3.765 RESID 13 (C): CB 40.100 40.100 24.594 15.506 RESID 13 (C): H 7.897 7.897 8.525 -0.628 N HA C CA CB H RESID 3 (C): ----- -0.268 ----- -7.065 12.880 0.166 RESID 4 (S): ----- -0.773 ----- -2.560 -4.863 -0.083 RESID 5 (R): ----- -0.661 ----- -3.674 -3.231 -0.754 RESID 6 (W): ----- -0.441 ----- -3.950 10.464 -0.476 RESID 7 (A): ----- -0.842 ----- -2.086 -1.858 -0.917 RESID 8 (R): ----- -0.836 ----- -1.595 -4.048 -0.126 RESID 9 (D): ----- -0.555 ----- -1.903 -4.857 -0.729 RESID 10 (H): ----- -0.517 ----- -6.349 9.869 -0.593 RESID 11 (S): ----- -0.650 ----- -2.298 -2.667 -0.485 RESID 12 (R): ----- -0.859 ----- -0.981 -2.221 -0.312 RESID 13 (C): ----- -0.641 ----- -3.765 15.506 -0.628 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.650 ppm Count: 12 Average Difference: 0.626 +/- 0.184 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: 3.720 ppm Count: 12 Average Difference: 3.272 +/- 1.848 ppm DATA CS_STAT_INFO CB RMS: 7.659 ppm Count: 12 Average Difference: -1.991 +/- 7.725 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 12 Average Difference: 0.440 +/- 0.315 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.742 -0.537 RESID 2 (N): CA 49.780 49.780 52.919 -3.139 RESID 2 (N): CB 35.900 35.900 37.113 -1.213 RESID 2 (N): H 8.461 8.461 8.815 -0.354 RESID 3 (C): HA 4.184 4.184 4.425 -0.241 RESID 3 (C): CA 51.530 51.530 58.398 -6.868 RESID 3 (C): CB 37.600 37.600 24.609 12.991 RESID 3 (C): H 8.353 8.353 7.906 0.447 RESID 4 (S): HA 3.876 3.876 4.607 -0.731 RESID 4 (S): CA 55.100 55.100 57.952 -2.852 RESID 4 (S): CB 60.060 60.060 64.514 -4.455 RESID 4 (S): H 7.829 7.829 8.109 -0.280 RESID 5 (R): HA 3.479 3.479 4.028 -0.549 RESID 5 (R): CA 54.400 54.400 58.216 -3.816 RESID 5 (R): CB 27.090 27.090 30.186 -3.095 RESID 5 (R): H 8.119 8.119 8.773 -0.654 RESID 6 (W): HA 4.114 4.114 4.683 -0.569 RESID 6 (W): CA 54.220 54.220 57.708 -3.488 RESID 6 (W): CB 40.000 40.000 29.599 10.401 RESID 6 (W): H 7.443 7.443 7.707 -0.264 RESID 7 (A): HA 3.671 3.671 4.773 -1.102 RESID 7 (A): CA 49.500 49.500 51.292 -1.792 RESID 7 (A): CB 16.300 16.300 17.324 -1.024 RESID 7 (A): H 7.176 7.176 8.192 -1.016 RESID 8 (R): HA 3.587 3.587 4.292 -0.705 RESID 8 (R): CA 54.300 54.300 55.675 -1.375 RESID 8 (R): CB 27.100 27.100 31.430 -4.330 RESID 8 (R): H 7.849 7.849 7.628 0.221 RESID 9 (D): HA 4.003 4.003 4.607 -0.604 RESID 9 (D): CA 51.010 51.010 53.728 -2.718 RESID 9 (D): CB 37.800 37.800 40.624 -2.824 RESID 9 (D): H 7.641 7.641 8.941 -1.300 RESID 10 (H): HA 3.989 3.989 4.721 -0.732 RESID 10 (H): CA 50.890 50.890 56.197 -5.307 RESID 10 (H): CB 40.100 40.100 29.870 10.230 RESID 10 (H): H 7.712 7.712 7.838 -0.126 RESID 11 (S): HA 3.867 3.867 4.404 -0.537 RESID 11 (S): CA 55.840 55.840 58.867 -3.027 RESID 11 (S): CB 60.090 60.090 63.176 -3.086 RESID 11 (S): H 7.768 7.768 8.153 -0.385 RESID 12 (R): HA 3.669 3.669 4.529 -0.860 RESID 12 (R): CA 54.580 54.580 55.740 -1.160 RESID 12 (R): CB 26.900 26.900 29.101 -2.201 RESID 12 (R): H 8.180 8.180 8.730 -0.550 RESID 13 (C): HA 4.014 4.014 4.720 -0.706 RESID 13 (C): CA 53.660 53.660 58.625 -4.965 RESID 13 (C): CB 40.100 40.100 26.132 13.968 RESID 13 (C): H 7.897 7.897 8.705 -0.808 N HA C CA CB H RESID 3 (C): ----- -0.241 ----- -6.868 12.991 0.447 RESID 4 (S): ----- -0.731 ----- -2.852 -4.455 -0.280 RESID 5 (R): ----- -0.549 ----- -3.816 -3.095 -0.654 RESID 6 (W): ----- -0.569 ----- -3.488 10.401 -0.264 RESID 7 (A): ----- -1.102 ----- -1.792 -1.024 -1.016 RESID 8 (R): ----- -0.705 ----- -1.375 -4.330 0.221 RESID 9 (D): ----- -0.604 ----- -2.718 -2.824 -1.300 RESID 10 (H): ----- -0.732 ----- -5.307 10.230 -0.126 RESID 11 (S): ----- -0.537 ----- -3.027 -3.086 -0.385 RESID 12 (R): ----- -0.860 ----- -1.160 -2.201 -0.550 RESID 13 (C): ----- -0.706 ----- -4.965 13.968 -0.808 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.686 ppm Count: 12 Average Difference: 0.656 +/- 0.209 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: 3.738 ppm Count: 12 Average Difference: 3.376 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 7.358 ppm Count: 12 Average Difference: -2.113 +/- 7.362 ppm DATA CS_STAT_INFO HN RMS: 0.632 ppm Count: 12 Average Difference: 0.422 +/- 0.491 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.833 -0.628 RESID 2 (N): CA 49.780 49.780 52.711 -2.931 RESID 2 (N): CB 35.900 35.900 36.670 -0.770 RESID 2 (N): H 8.461 8.461 8.814 -0.353 RESID 3 (C): HA 4.184 4.184 4.463 -0.279 RESID 3 (C): CA 51.530 51.530 58.033 -6.503 RESID 3 (C): CB 37.600 37.600 24.634 12.966 RESID 3 (C): H 8.353 8.353 7.945 0.408 RESID 4 (S): HA 3.876 3.876 4.671 -0.795 RESID 4 (S): CA 55.100 55.100 57.258 -2.158 RESID 4 (S): CB 60.060 60.060 64.874 -4.814 RESID 4 (S): H 7.829 7.829 7.819 0.010 RESID 5 (R): HA 3.479 3.479 4.114 -0.635 RESID 5 (R): CA 54.400 54.400 57.956 -3.556 RESID 5 (R): CB 27.090 27.090 30.213 -3.123 RESID 5 (R): H 8.119 8.119 8.902 -0.783 RESID 6 (W): HA 4.114 4.114 4.682 -0.568 RESID 6 (W): CA 54.220 54.220 55.933 -1.713 RESID 6 (W): CB 40.000 40.000 29.034 10.966 RESID 6 (W): H 7.443 7.443 8.037 -0.594 RESID 7 (A): HA 3.671 3.671 4.650 -0.979 RESID 7 (A): CA 49.500 49.500 51.912 -2.412 RESID 7 (A): CB 16.300 16.300 18.722 -2.422 RESID 7 (A): H 7.176 7.176 7.430 -0.254 RESID 8 (R): HA 3.587 3.587 4.337 -0.750 RESID 8 (R): CA 54.300 54.300 57.167 -2.868 RESID 8 (R): CB 27.100 27.100 30.851 -3.751 RESID 8 (R): H 7.849 7.849 8.305 -0.456 RESID 9 (D): HA 4.003 4.003 4.668 -0.665 RESID 9 (D): CA 51.010 51.010 54.550 -3.540 RESID 9 (D): CB 37.800 37.800 41.832 -4.032 RESID 9 (D): H 7.641 7.641 8.294 -0.653 RESID 10 (H): HA 3.989 3.989 4.504 -0.515 RESID 10 (H): CA 50.890 50.890 57.245 -6.356 RESID 10 (H): CB 40.100 40.100 30.095 10.005 RESID 10 (H): H 7.712 7.712 8.541 -0.829 RESID 11 (S): HA 3.867 3.867 4.253 -0.386 RESID 11 (S): CA 55.840 55.840 59.164 -3.324 RESID 11 (S): CB 60.090 60.090 61.505 -1.415 RESID 11 (S): H 7.768 7.768 8.651 -0.883 RESID 12 (R): HA 3.669 3.669 4.665 -0.996 RESID 12 (R): CA 54.580 54.580 54.946 -0.366 RESID 12 (R): CB 26.900 26.900 29.232 -2.332 RESID 12 (R): H 8.180 8.180 8.155 0.025 RESID 13 (C): HA 4.014 4.014 4.504 -0.490 RESID 13 (C): CA 53.660 53.660 58.757 -5.097 RESID 13 (C): CB 40.100 40.100 24.595 15.505 RESID 13 (C): H 7.897 7.897 7.776 0.121 N HA C CA CB H RESID 3 (C): ----- -0.279 ----- -6.503 12.966 0.408 RESID 4 (S): ----- -0.795 ----- -2.158 -4.814 0.010 RESID 5 (R): ----- -0.635 ----- -3.556 -3.123 -0.783 RESID 6 (W): ----- -0.568 ----- -1.713 10.966 -0.594 RESID 7 (A): ----- -0.979 ----- -2.412 -2.422 -0.254 RESID 8 (R): ----- -0.750 ----- -2.868 -3.751 -0.456 RESID 9 (D): ----- -0.665 ----- -3.540 -4.032 -0.653 RESID 10 (H): ----- -0.515 ----- -6.356 10.005 -0.829 RESID 11 (S): ----- -0.386 ----- -3.324 -1.415 -0.883 RESID 12 (R): ----- -0.996 ----- -0.366 -2.332 0.025 RESID 13 (C): ----- -0.490 ----- -5.097 15.505 0.121 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.673 ppm Count: 12 Average Difference: 0.641 +/- 0.217 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: 3.822 ppm Count: 12 Average Difference: 3.402 +/- 1.818 ppm DATA CS_STAT_INFO CB RMS: 7.671 ppm Count: 12 Average Difference: -2.232 +/- 7.665 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 12 Average Difference: 0.353 +/- 0.420 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.824 -0.619 RESID 2 (N): CA 49.780 49.780 53.445 -3.665 RESID 2 (N): CB 35.900 35.900 37.009 -1.109 RESID 2 (N): H 8.461 8.461 8.826 -0.365 RESID 3 (C): HA 4.184 4.184 4.673 -0.489 RESID 3 (C): CA 51.530 51.530 57.741 -6.211 RESID 3 (C): CB 37.600 37.600 24.790 12.810 RESID 3 (C): H 8.353 8.353 8.148 0.205 RESID 4 (S): HA 3.876 3.876 4.722 -0.846 RESID 4 (S): CA 55.100 55.100 57.415 -2.315 RESID 4 (S): CB 60.060 60.060 64.639 -4.579 RESID 4 (S): H 7.829 7.829 7.829 0.000 RESID 5 (R): HA 3.479 3.479 4.028 -0.549 RESID 5 (R): CA 54.400 54.400 58.812 -4.412 RESID 5 (R): CB 27.090 27.090 30.214 -3.124 RESID 5 (R): H 8.119 8.119 8.801 -0.682 RESID 6 (W): HA 4.114 4.114 4.585 -0.471 RESID 6 (W): CA 54.220 54.220 55.955 -1.735 RESID 6 (W): CB 40.000 40.000 28.051 11.949 RESID 6 (W): H 7.443 7.443 8.214 -0.771 RESID 7 (A): HA 3.671 3.671 4.597 -0.926 RESID 7 (A): CA 49.500 49.500 51.846 -2.345 RESID 7 (A): CB 16.300 16.300 18.882 -2.582 RESID 7 (A): H 7.176 7.176 7.585 -0.409 RESID 8 (R): HA 3.587 3.587 4.399 -0.812 RESID 8 (R): CA 54.300 54.300 56.985 -2.685 RESID 8 (R): CB 27.100 27.100 30.745 -3.645 RESID 8 (R): H 7.849 7.849 8.351 -0.502 RESID 9 (D): HA 4.003 4.003 4.616 -0.613 RESID 9 (D): CA 51.010 51.010 54.429 -3.419 RESID 9 (D): CB 37.800 37.800 41.742 -3.942 RESID 9 (D): H 7.641 7.641 8.293 -0.652 RESID 10 (H): HA 3.989 3.989 4.400 -0.411 RESID 10 (H): CA 50.890 50.890 57.017 -6.127 RESID 10 (H): CB 40.100 40.100 30.070 10.030 RESID 10 (H): H 7.712 7.712 8.440 -0.728 RESID 11 (S): HA 3.867 3.867 4.443 -0.576 RESID 11 (S): CA 55.840 55.840 58.222 -2.382 RESID 11 (S): CB 60.090 60.090 61.458 -1.368 RESID 11 (S): H 7.768 7.768 8.497 -0.729 RESID 12 (R): HA 3.669 3.669 4.546 -0.877 RESID 12 (R): CA 54.580 54.580 55.409 -0.829 RESID 12 (R): CB 26.900 26.900 29.055 -2.155 RESID 12 (R): H 8.180 8.180 8.066 0.114 RESID 13 (C): HA 4.014 4.014 4.653 -0.639 RESID 13 (C): CA 53.660 53.660 57.392 -3.732 RESID 13 (C): CB 40.100 40.100 24.334 15.767 RESID 13 (C): H 7.897 7.897 7.938 -0.041 N HA C CA CB H RESID 3 (C): ----- -0.489 ----- -6.211 12.810 0.205 RESID 4 (S): ----- -0.846 ----- -2.315 -4.579 0.000 RESID 5 (R): ----- -0.549 ----- -4.412 -3.124 -0.682 RESID 6 (W): ----- -0.471 ----- -1.735 11.949 -0.771 RESID 7 (A): ----- -0.926 ----- -2.345 -2.582 -0.409 RESID 8 (R): ----- -0.812 ----- -2.685 -3.645 -0.502 RESID 9 (D): ----- -0.613 ----- -3.419 -3.942 -0.652 RESID 10 (H): ----- -0.411 ----- -6.127 10.030 -0.728 RESID 11 (S): ----- -0.576 ----- -2.382 -1.368 -0.729 RESID 12 (R): ----- -0.877 ----- -0.829 -2.155 0.114 RESID 13 (C): ----- -0.639 ----- -3.732 15.767 -0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.673 ppm Count: 12 Average Difference: 0.652 +/- 0.172 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: 3.675 ppm Count: 12 Average Difference: 3.321 +/- 1.643 ppm DATA CS_STAT_INFO CB RMS: 7.800 ppm Count: 12 Average Difference: -2.338 +/- 7.772 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 12 Average Difference: 0.380 +/- 0.360 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.807 -0.602 RESID 2 (N): CA 49.780 49.780 53.089 -3.309 RESID 2 (N): CB 35.900 35.900 37.461 -1.561 RESID 2 (N): H 8.461 8.461 8.811 -0.350 RESID 3 (C): HA 4.184 4.184 4.509 -0.325 RESID 3 (C): CA 51.530 51.530 58.168 -6.638 RESID 3 (C): CB 37.600 37.600 25.224 12.376 RESID 3 (C): H 8.353 8.353 8.124 0.229 RESID 4 (S): HA 3.876 3.876 4.659 -0.783 RESID 4 (S): CA 55.100 55.100 58.175 -3.075 RESID 4 (S): CB 60.060 60.060 63.660 -3.600 RESID 4 (S): H 7.829 7.829 8.232 -0.403 RESID 5 (R): HA 3.479 3.479 4.099 -0.620 RESID 5 (R): CA 54.400 54.400 58.418 -4.018 RESID 5 (R): CB 27.090 27.090 30.254 -3.164 RESID 5 (R): H 8.119 8.119 8.899 -0.780 RESID 6 (W): HA 4.114 4.114 4.382 -0.268 RESID 6 (W): CA 54.220 54.220 58.417 -4.197 RESID 6 (W): CB 40.000 40.000 29.372 10.628 RESID 6 (W): H 7.443 7.443 8.245 -0.802 RESID 7 (A): HA 3.671 3.671 4.361 -0.690 RESID 7 (A): CA 49.500 49.500 52.355 -2.855 RESID 7 (A): CB 16.300 16.300 19.064 -2.764 RESID 7 (A): H 7.176 7.176 7.518 -0.342 RESID 8 (R): HA 3.587 3.587 4.394 -0.807 RESID 8 (R): CA 54.300 54.300 55.328 -1.028 RESID 8 (R): CB 27.100 27.100 31.072 -3.972 RESID 8 (R): H 7.849 7.849 8.394 -0.545 RESID 9 (D): HA 4.003 4.003 4.428 -0.425 RESID 9 (D): CA 51.010 51.010 55.253 -4.243 RESID 9 (D): CB 37.800 37.800 40.759 -2.959 RESID 9 (D): H 7.641 7.641 8.210 -0.569 RESID 10 (H): HA 3.989 3.989 4.382 -0.393 RESID 10 (H): CA 50.890 50.890 55.769 -4.879 RESID 10 (H): CB 40.100 40.100 28.857 11.243 RESID 10 (H): H 7.712 7.712 7.681 0.031 RESID 11 (S): HA 3.867 3.867 4.214 -0.347 RESID 11 (S): CA 55.840 55.840 59.587 -3.747 RESID 11 (S): CB 60.090 60.090 63.311 -3.221 RESID 11 (S): H 7.768 7.768 8.555 -0.787 RESID 12 (R): HA 3.669 3.669 4.521 -0.852 RESID 12 (R): CA 54.580 54.580 55.282 -0.702 RESID 12 (R): CB 26.900 26.900 30.928 -4.028 RESID 12 (R): H 8.180 8.180 8.373 -0.193 RESID 13 (C): HA 4.014 4.014 4.524 -0.510 RESID 13 (C): CA 53.660 53.660 58.206 -4.546 RESID 13 (C): CB 40.100 40.100 23.953 16.147 RESID 13 (C): H 7.897 7.897 8.255 -0.358 N HA C CA CB H RESID 3 (C): ----- -0.325 ----- -6.638 12.376 0.229 RESID 4 (S): ----- -0.783 ----- -3.075 -3.600 -0.403 RESID 5 (R): ----- -0.620 ----- -4.018 -3.164 -0.780 RESID 6 (W): ----- -0.268 ----- -4.197 10.628 -0.802 RESID 7 (A): ----- -0.690 ----- -2.855 -2.764 -0.342 RESID 8 (R): ----- -0.807 ----- -1.028 -3.972 -0.545 RESID 9 (D): ----- -0.425 ----- -4.243 -2.959 -0.569 RESID 10 (H): ----- -0.393 ----- -4.879 11.243 0.031 RESID 11 (S): ----- -0.347 ----- -3.747 -3.221 -0.787 RESID 12 (R): ----- -0.852 ----- -0.702 -4.028 -0.193 RESID 13 (C): ----- -0.510 ----- -4.546 16.147 -0.358 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.585 ppm Count: 12 Average Difference: 0.552 +/- 0.203 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: 3.921 ppm Count: 12 Average Difference: 3.603 +/- 1.614 ppm DATA CS_STAT_INFO CB RMS: 7.839 ppm Count: 12 Average Difference: -2.094 +/- 7.890 ppm DATA CS_STAT_INFO HN RMS: 0.509 ppm Count: 12 Average Difference: 0.406 +/- 0.321 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.775 -0.570 RESID 2 (N): CA 49.780 49.780 52.727 -2.947 RESID 2 (N): CB 35.900 35.900 36.558 -0.658 RESID 2 (N): H 8.461 8.461 8.967 -0.506 RESID 3 (C): HA 4.184 4.184 4.556 -0.372 RESID 3 (C): CA 51.530 51.530 58.126 -6.596 RESID 3 (C): CB 37.600 37.600 24.634 12.966 RESID 3 (C): H 8.353 8.353 7.924 0.429 RESID 4 (S): HA 3.876 3.876 4.715 -0.839 RESID 4 (S): CA 55.100 55.100 57.486 -2.386 RESID 4 (S): CB 60.060 60.060 64.169 -4.109 RESID 4 (S): H 7.829 7.829 8.069 -0.240 RESID 5 (R): HA 3.479 3.479 4.060 -0.581 RESID 5 (R): CA 54.400 54.400 58.429 -4.029 RESID 5 (R): CB 27.090 27.090 30.328 -3.238 RESID 5 (R): H 8.119 8.119 8.762 -0.643 RESID 6 (W): HA 4.114 4.114 4.668 -0.554 RESID 6 (W): CA 54.220 54.220 55.678 -1.458 RESID 6 (W): CB 40.000 40.000 28.608 11.392 RESID 6 (W): H 7.443 7.443 8.041 -0.598 RESID 7 (A): HA 3.671 3.671 4.631 -0.960 RESID 7 (A): CA 49.500 49.500 51.988 -2.488 RESID 7 (A): CB 16.300 16.300 18.040 -1.740 RESID 7 (A): H 7.176 7.176 7.884 -0.708 RESID 8 (R): HA 3.587 3.587 4.381 -0.794 RESID 8 (R): CA 54.300 54.300 57.025 -2.725 RESID 8 (R): CB 27.100 27.100 30.783 -3.683 RESID 8 (R): H 7.849 7.849 8.009 -0.160 RESID 9 (D): HA 4.003 4.003 4.454 -0.451 RESID 9 (D): CA 51.010 51.010 53.826 -2.816 RESID 9 (D): CB 37.800 37.800 41.276 -3.476 RESID 9 (D): H 7.641 7.641 8.242 -0.601 RESID 10 (H): HA 3.989 3.989 4.571 -0.582 RESID 10 (H): CA 50.890 50.890 56.250 -5.360 RESID 10 (H): CB 40.100 40.100 30.142 9.958 RESID 10 (H): H 7.712 7.712 8.215 -0.503 RESID 11 (S): HA 3.867 3.867 4.535 -0.668 RESID 11 (S): CA 55.840 55.840 57.957 -2.117 RESID 11 (S): CB 60.090 60.090 61.854 -1.764 RESID 11 (S): H 7.768 7.768 8.239 -0.471 RESID 12 (R): HA 3.669 3.669 4.524 -0.855 RESID 12 (R): CA 54.580 54.580 55.349 -0.769 RESID 12 (R): CB 26.900 26.900 28.762 -1.862 RESID 12 (R): H 8.180 8.180 7.986 0.194 RESID 13 (C): HA 4.014 4.014 4.599 -0.585 RESID 13 (C): CA 53.660 53.660 57.937 -4.277 RESID 13 (C): CB 40.100 40.100 24.266 15.834 RESID 13 (C): H 7.897 7.897 8.048 -0.151 N HA C CA CB H RESID 3 (C): ----- -0.372 ----- -6.596 12.966 0.429 RESID 4 (S): ----- -0.839 ----- -2.386 -4.109 -0.240 RESID 5 (R): ----- -0.581 ----- -4.029 -3.238 -0.643 RESID 6 (W): ----- -0.554 ----- -1.458 11.392 -0.598 RESID 7 (A): ----- -0.960 ----- -2.488 -1.740 -0.708 RESID 8 (R): ----- -0.794 ----- -2.725 -3.683 -0.160 RESID 9 (D): ----- -0.451 ----- -2.816 -3.476 -0.601 RESID 10 (H): ----- -0.582 ----- -5.360 9.958 -0.503 RESID 11 (S): ----- -0.668 ----- -2.117 -1.764 -0.471 RESID 12 (R): ----- -0.855 ----- -0.769 -1.862 0.194 RESID 13 (C): ----- -0.585 ----- -4.277 15.834 -0.151 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.672 ppm Count: 12 Average Difference: 0.651 +/- 0.176 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: 3.534 ppm Count: 12 Average Difference: 3.164 +/- 1.645 ppm DATA CS_STAT_INFO CB RMS: 7.696 ppm Count: 12 Average Difference: -2.468 +/- 7.614 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 12 Average Difference: 0.330 +/- 0.355 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.771 -0.566 RESID 2 (N): CA 49.780 49.780 53.066 -3.286 RESID 2 (N): CB 35.900 35.900 37.449 -1.549 RESID 2 (N): H 8.461 8.461 8.810 -0.349 RESID 3 (C): HA 4.184 4.184 4.474 -0.290 RESID 3 (C): CA 51.530 51.530 58.083 -6.553 RESID 3 (C): CB 37.600 37.600 24.885 12.715 RESID 3 (C): H 8.353 8.353 8.025 0.328 RESID 4 (S): HA 3.876 3.876 4.542 -0.666 RESID 4 (S): CA 55.100 55.100 58.290 -3.190 RESID 4 (S): CB 60.060 60.060 64.144 -4.084 RESID 4 (S): H 7.829 7.829 8.064 -0.235 RESID 5 (R): HA 3.479 3.479 4.102 -0.623 RESID 5 (R): CA 54.400 54.400 57.969 -3.569 RESID 5 (R): CB 27.090 27.090 29.934 -2.844 RESID 5 (R): H 8.119 8.119 8.770 -0.651 RESID 6 (W): HA 4.114 4.114 4.348 -0.234 RESID 6 (W): CA 54.220 54.220 58.307 -4.087 RESID 6 (W): CB 40.000 40.000 29.247 10.753 RESID 6 (W): H 7.443 7.443 7.989 -0.546 RESID 7 (A): HA 3.671 3.671 4.450 -0.779 RESID 7 (A): CA 49.500 49.500 52.197 -2.696 RESID 7 (A): CB 16.300 16.300 17.874 -1.574 RESID 7 (A): H 7.176 7.176 8.057 -0.881 RESID 8 (R): HA 3.587 3.587 4.244 -0.657 RESID 8 (R): CA 54.300 54.300 56.913 -2.614 RESID 8 (R): CB 27.100 27.100 30.630 -3.530 RESID 8 (R): H 7.849 7.849 7.909 -0.060 RESID 9 (D): HA 4.003 4.003 4.614 -0.611 RESID 9 (D): CA 51.010 51.010 53.380 -2.370 RESID 9 (D): CB 37.800 37.800 41.459 -3.659 RESID 9 (D): H 7.641 7.641 8.046 -0.405 RESID 10 (H): HA 3.989 3.989 4.604 -0.615 RESID 10 (H): CA 50.890 50.890 55.860 -4.970 RESID 10 (H): CB 40.100 40.100 29.070 11.030 RESID 10 (H): H 7.712 7.712 8.613 -0.901 RESID 11 (S): HA 3.867 3.867 4.408 -0.541 RESID 11 (S): CA 55.840 55.840 59.675 -3.835 RESID 11 (S): CB 60.090 60.090 63.844 -3.754 RESID 11 (S): H 7.768 7.768 8.310 -0.542 RESID 12 (R): HA 3.669 3.669 4.430 -0.761 RESID 12 (R): CA 54.580 54.580 55.501 -0.921 RESID 12 (R): CB 26.900 26.900 31.423 -4.523 RESID 12 (R): H 8.180 8.180 8.090 0.090 RESID 13 (C): HA 4.014 4.014 4.576 -0.562 RESID 13 (C): CA 53.660 53.660 57.964 -4.304 RESID 13 (C): CB 40.100 40.100 24.137 15.963 RESID 13 (C): H 7.897 7.897 8.839 -0.942 N HA C CA CB H RESID 3 (C): ----- -0.290 ----- -6.553 12.715 0.328 RESID 4 (S): ----- -0.666 ----- -3.190 -4.084 -0.235 RESID 5 (R): ----- -0.623 ----- -3.569 -2.844 -0.651 RESID 6 (W): ----- -0.234 ----- -4.087 10.753 -0.546 RESID 7 (A): ----- -0.779 ----- -2.696 -1.574 -0.881 RESID 8 (R): ----- -0.657 ----- -2.614 -3.530 -0.060 RESID 9 (D): ----- -0.611 ----- -2.370 -3.659 -0.405 RESID 10 (H): ----- -0.615 ----- -4.970 11.030 -0.901 RESID 11 (S): ----- -0.541 ----- -3.835 -3.754 -0.542 RESID 12 (R): ----- -0.761 ----- -0.921 -4.523 0.090 RESID 13 (C): ----- -0.562 ----- -4.304 15.963 -0.942 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.596 ppm Count: 12 Average Difference: 0.575 +/- 0.164 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: 3.784 ppm Count: 12 Average Difference: 3.533 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 7.873 ppm Count: 12 Average Difference: -2.079 +/- 7.931 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 12 Average Difference: 0.425 +/- 0.403 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.790 -0.585 RESID 2 (N): CA 49.780 49.780 53.207 -3.427 RESID 2 (N): CB 35.900 35.900 37.530 -1.630 RESID 2 (N): H 8.461 8.461 8.840 -0.379 RESID 3 (C): HA 4.184 4.184 4.671 -0.487 RESID 3 (C): CA 51.530 51.530 57.506 -5.976 RESID 3 (C): CB 37.600 37.600 25.169 12.431 RESID 3 (C): H 8.353 8.353 8.059 0.294 RESID 4 (S): HA 3.876 3.876 4.673 -0.797 RESID 4 (S): CA 55.100 55.100 57.684 -2.584 RESID 4 (S): CB 60.060 60.060 64.359 -4.299 RESID 4 (S): H 7.829 7.829 8.175 -0.346 RESID 5 (R): HA 3.479 3.479 4.074 -0.595 RESID 5 (R): CA 54.400 54.400 58.367 -3.967 RESID 5 (R): CB 27.090 27.090 30.266 -3.176 RESID 5 (R): H 8.119 8.119 8.841 -0.722 RESID 6 (W): HA 4.114 4.114 4.593 -0.479 RESID 6 (W): CA 54.220 54.220 56.141 -1.921 RESID 6 (W): CB 40.000 40.000 28.081 11.919 RESID 6 (W): H 7.443 7.443 8.253 -0.810 RESID 7 (A): HA 3.671 3.671 4.664 -0.993 RESID 7 (A): CA 49.500 49.500 51.436 -1.936 RESID 7 (A): CB 16.300 16.300 18.344 -2.044 RESID 7 (A): H 7.176 7.176 7.808 -0.632 RESID 8 (R): HA 3.587 3.587 4.203 -0.616 RESID 8 (R): CA 54.300 54.300 58.176 -3.876 RESID 8 (R): CB 27.100 27.100 30.514 -3.414 RESID 8 (R): H 7.849 7.849 7.869 -0.020 RESID 9 (D): HA 4.003 4.003 4.553 -0.550 RESID 9 (D): CA 51.010 51.010 54.782 -3.772 RESID 9 (D): CB 37.800 37.800 41.319 -3.519 RESID 9 (D): H 7.641 7.641 8.324 -0.683 RESID 10 (H): HA 3.989 3.989 4.704 -0.715 RESID 10 (H): CA 50.890 50.890 55.017 -4.127 RESID 10 (H): CB 40.100 40.100 27.377 12.723 RESID 10 (H): H 7.712 7.712 8.570 -0.858 RESID 11 (S): HA 3.867 3.867 4.543 -0.676 RESID 11 (S): CA 55.840 55.840 58.851 -3.011 RESID 11 (S): CB 60.090 60.090 64.647 -4.557 RESID 11 (S): H 7.768 7.768 8.129 -0.361 RESID 12 (R): HA 3.669 3.669 4.577 -0.908 RESID 12 (R): CA 54.580 54.580 54.962 -0.382 RESID 12 (R): CB 26.900 26.900 31.106 -4.206 RESID 12 (R): H 8.180 8.180 7.947 0.233 RESID 13 (C): HA 4.014 4.014 4.654 -0.640 RESID 13 (C): CA 53.660 53.660 58.252 -4.592 RESID 13 (C): CB 40.100 40.100 24.051 16.049 RESID 13 (C): H 7.897 7.897 8.881 -0.984 N HA C CA CB H RESID 3 (C): ----- -0.487 ----- -5.976 12.431 0.294 RESID 4 (S): ----- -0.797 ----- -2.584 -4.299 -0.346 RESID 5 (R): ----- -0.595 ----- -3.967 -3.176 -0.722 RESID 6 (W): ----- -0.479 ----- -1.921 11.919 -0.810 RESID 7 (A): ----- -0.993 ----- -1.936 -2.044 -0.632 RESID 8 (R): ----- -0.616 ----- -3.876 -3.414 -0.020 RESID 9 (D): ----- -0.550 ----- -3.772 -3.519 -0.683 RESID 10 (H): ----- -0.715 ----- -4.127 12.723 -0.858 RESID 11 (S): ----- -0.676 ----- -3.011 -4.557 -0.361 RESID 12 (R): ----- -0.908 ----- -0.382 -4.206 0.233 RESID 13 (C): ----- -0.640 ----- -4.592 16.049 -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: 0.687 ppm Count: 12 Average Difference: 0.670 +/- 0.160 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: 3.581 ppm Count: 12 Average Difference: 3.298 +/- 1.458 ppm DATA CS_STAT_INFO CB RMS: 8.236 ppm Count: 12 Average Difference: -2.190 +/- 8.292 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 12 Average Difference: 0.439 +/- 0.423 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.753 -0.548 RESID 2 (N): CA 49.780 49.780 52.813 -3.033 RESID 2 (N): CB 35.900 35.900 37.156 -1.256 RESID 2 (N): H 8.461 8.461 8.904 -0.443 RESID 3 (C): HA 4.184 4.184 4.563 -0.379 RESID 3 (C): CA 51.530 51.530 58.346 -6.816 RESID 3 (C): CB 37.600 37.600 24.504 13.096 RESID 3 (C): H 8.353 8.353 8.074 0.279 RESID 4 (S): HA 3.876 3.876 4.824 -0.948 RESID 4 (S): CA 55.100 55.100 57.095 -1.995 RESID 4 (S): CB 60.060 60.060 64.517 -4.457 RESID 4 (S): H 7.829 7.829 7.908 -0.079 RESID 5 (R): HA 3.479 3.479 4.304 -0.825 RESID 5 (R): CA 54.400 54.400 57.602 -3.202 RESID 5 (R): CB 27.090 27.090 30.210 -3.120 RESID 5 (R): H 8.119 8.119 8.797 -0.678 RESID 6 (W): HA 4.114 4.114 4.399 -0.285 RESID 6 (W): CA 54.220 54.220 57.797 -3.577 RESID 6 (W): CB 40.000 40.000 29.543 10.457 RESID 6 (W): H 7.443 7.443 8.012 -0.569 RESID 7 (A): HA 3.671 3.671 4.263 -0.592 RESID 7 (A): CA 49.500 49.500 52.050 -2.550 RESID 7 (A): CB 16.300 16.300 18.252 -1.952 RESID 7 (A): H 7.176 7.176 7.986 -0.810 RESID 8 (R): HA 3.587 3.587 4.090 -0.503 RESID 8 (R): CA 54.300 54.300 58.504 -4.204 RESID 8 (R): CB 27.100 27.100 30.805 -3.705 RESID 8 (R): H 7.849 7.849 8.286 -0.437 RESID 9 (D): HA 4.003 4.003 4.468 -0.465 RESID 9 (D): CA 51.010 51.010 56.682 -5.672 RESID 9 (D): CB 37.800 37.800 40.767 -2.967 RESID 9 (D): H 7.641 7.641 8.594 -0.953 RESID 10 (H): HA 3.989 3.989 4.526 -0.537 RESID 10 (H): CA 50.890 50.890 55.303 -4.413 RESID 10 (H): CB 40.100 40.100 28.238 11.862 RESID 10 (H): H 7.712 7.712 8.060 -0.348 RESID 11 (S): HA 3.867 3.867 4.118 -0.251 RESID 11 (S): CA 55.840 55.840 58.559 -2.719 RESID 11 (S): CB 60.090 60.090 62.634 -2.544 RESID 11 (S): H 7.768 7.768 8.208 -0.440 RESID 12 (R): HA 3.669 3.669 4.410 -0.741 RESID 12 (R): CA 54.580 54.580 55.372 -0.792 RESID 12 (R): CB 26.900 26.900 31.078 -4.178 RESID 12 (R): H 8.180 8.180 8.083 0.097 RESID 13 (C): HA 4.014 4.014 4.738 -0.724 RESID 13 (C): CA 53.660 53.660 57.456 -3.796 RESID 13 (C): CB 40.100 40.100 24.635 15.465 RESID 13 (C): H 7.897 7.897 8.348 -0.451 N HA C CA CB H RESID 3 (C): ----- -0.379 ----- -6.816 13.096 0.279 RESID 4 (S): ----- -0.948 ----- -1.995 -4.457 -0.079 RESID 5 (R): ----- -0.825 ----- -3.202 -3.120 -0.678 RESID 6 (W): ----- -0.285 ----- -3.577 10.457 -0.569 RESID 7 (A): ----- -0.592 ----- -2.550 -1.952 -0.810 RESID 8 (R): ----- -0.503 ----- -4.204 -3.705 -0.437 RESID 9 (D): ----- -0.465 ----- -5.672 -2.967 -0.953 RESID 10 (H): ----- -0.537 ----- -4.413 11.862 -0.348 RESID 11 (S): ----- -0.251 ----- -2.719 -2.544 -0.440 RESID 12 (R): ----- -0.741 ----- -0.792 -4.178 0.097 RESID 13 (C): ----- -0.724 ----- -3.796 15.465 -0.451 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.602 ppm Count: 12 Average Difference: 0.567 +/- 0.213 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: 3.883 ppm Count: 12 Average Difference: 3.564 +/- 1.610 ppm DATA CS_STAT_INFO CB RMS: 7.864 ppm Count: 12 Average Difference: -2.225 +/- 7.878 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 12 Average Difference: 0.403 +/- 0.357 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.780 -0.575 RESID 2 (N): CA 49.780 49.780 53.073 -3.293 RESID 2 (N): CB 35.900 35.900 36.813 -0.913 RESID 2 (N): H 8.461 8.461 8.826 -0.365 RESID 3 (C): HA 4.184 4.184 4.577 -0.393 RESID 3 (C): CA 51.530 51.530 58.058 -6.528 RESID 3 (C): CB 37.600 37.600 24.725 12.875 RESID 3 (C): H 8.353 8.353 8.183 0.170 RESID 4 (S): HA 3.876 3.876 4.582 -0.706 RESID 4 (S): CA 55.100 55.100 57.584 -2.484 RESID 4 (S): CB 60.060 60.060 64.591 -4.530 RESID 4 (S): H 7.829 7.829 7.766 0.063 RESID 5 (R): HA 3.479 3.479 4.110 -0.631 RESID 5 (R): CA 54.400 54.400 58.026 -3.626 RESID 5 (R): CB 27.090 27.090 30.354 -3.264 RESID 5 (R): H 8.119 8.119 8.719 -0.600 RESID 6 (W): HA 4.114 4.114 4.632 -0.518 RESID 6 (W): CA 54.220 54.220 55.926 -1.706 RESID 6 (W): CB 40.000 40.000 28.434 11.566 RESID 6 (W): H 7.443 7.443 8.140 -0.697 RESID 7 (A): HA 3.671 3.671 4.587 -0.916 RESID 7 (A): CA 49.500 49.500 51.943 -2.443 RESID 7 (A): CB 16.300 16.300 19.415 -3.115 RESID 7 (A): H 7.176 7.176 7.591 -0.415 RESID 8 (R): HA 3.587 3.587 4.375 -0.788 RESID 8 (R): CA 54.300 54.300 57.379 -3.079 RESID 8 (R): CB 27.100 27.100 30.528 -3.428 RESID 8 (R): H 7.849 7.849 8.593 -0.744 RESID 9 (D): HA 4.003 4.003 4.758 -0.755 RESID 9 (D): CA 51.010 51.010 53.400 -2.390 RESID 9 (D): CB 37.800 37.800 42.158 -4.358 RESID 9 (D): H 7.641 7.641 8.165 -0.524 RESID 10 (H): HA 3.989 3.989 4.672 -0.683 RESID 10 (H): CA 50.890 50.890 55.710 -4.820 RESID 10 (H): CB 40.100 40.100 29.782 10.318 RESID 10 (H): H 7.712 7.712 8.820 -1.108 RESID 11 (S): HA 3.867 3.867 4.182 -0.315 RESID 11 (S): CA 55.840 55.840 59.333 -3.493 RESID 11 (S): CB 60.090 60.090 63.193 -3.103 RESID 11 (S): H 7.768 7.768 8.577 -0.809 RESID 12 (R): HA 3.669 3.669 4.290 -0.621 RESID 12 (R): CA 54.580 54.580 55.407 -0.827 RESID 12 (R): CB 26.900 26.900 29.778 -2.878 RESID 12 (R): H 8.180 8.180 7.512 0.668 RESID 13 (C): HA 4.014 4.014 4.666 -0.652 RESID 13 (C): CA 53.660 53.660 58.190 -4.530 RESID 13 (C): CB 40.100 40.100 24.516 15.584 RESID 13 (C): H 7.897 7.897 8.284 -0.387 N HA C CA CB H RESID 3 (C): ----- -0.393 ----- -6.528 12.875 0.170 RESID 4 (S): ----- -0.706 ----- -2.484 -4.530 0.063 RESID 5 (R): ----- -0.631 ----- -3.626 -3.264 -0.600 RESID 6 (W): ----- -0.518 ----- -1.706 11.566 -0.697 RESID 7 (A): ----- -0.916 ----- -2.443 -3.115 -0.415 RESID 8 (R): ----- -0.788 ----- -3.079 -3.428 -0.744 RESID 9 (D): ----- -0.755 ----- -2.390 -4.358 -0.524 RESID 10 (H): ----- -0.683 ----- -4.820 10.318 -1.108 RESID 11 (S): ----- -0.315 ----- -3.493 -3.103 -0.809 RESID 12 (R): ----- -0.621 ----- -0.827 -2.878 0.668 RESID 13 (C): ----- -0.652 ----- -4.530 15.584 -0.387 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.649 ppm Count: 12 Average Difference: 0.629 +/- 0.166 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: 3.576 ppm Count: 12 Average Difference: 3.268 +/- 1.517 ppm DATA CS_STAT_INFO CB RMS: 7.849 ppm Count: 12 Average Difference: -2.063 +/- 7.909 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 12 Average Difference: 0.396 +/- 0.487 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.793 -0.588 RESID 2 (N): CA 49.780 49.780 53.050 -3.270 RESID 2 (N): CB 35.900 35.900 36.991 -1.091 RESID 2 (N): H 8.461 8.461 8.934 -0.473 RESID 3 (C): HA 4.184 4.184 4.691 -0.507 RESID 3 (C): CA 51.530 51.530 57.698 -6.168 RESID 3 (C): CB 37.600 37.600 24.993 12.607 RESID 3 (C): H 8.353 8.353 8.291 0.062 RESID 4 (S): HA 3.876 3.876 4.763 -0.887 RESID 4 (S): CA 55.100 55.100 57.308 -2.208 RESID 4 (S): CB 60.060 60.060 65.088 -5.028 RESID 4 (S): H 7.829 7.829 7.701 0.128 RESID 5 (R): HA 3.479 3.479 4.131 -0.652 RESID 5 (R): CA 54.400 54.400 57.828 -3.428 RESID 5 (R): CB 27.090 27.090 30.243 -3.153 RESID 5 (R): H 8.119 8.119 8.821 -0.702 RESID 6 (W): HA 4.114 4.114 4.614 -0.500 RESID 6 (W): CA 54.220 54.220 55.921 -1.701 RESID 6 (W): CB 40.000 40.000 28.204 11.796 RESID 6 (W): H 7.443 7.443 8.170 -0.727 RESID 7 (A): HA 3.671 3.671 4.566 -0.895 RESID 7 (A): CA 49.500 49.500 51.985 -2.485 RESID 7 (A): CB 16.300 16.300 19.090 -2.790 RESID 7 (A): H 7.176 7.176 7.515 -0.339 RESID 8 (R): HA 3.587 3.587 4.446 -0.859 RESID 8 (R): CA 54.300 54.300 57.761 -3.461 RESID 8 (R): CB 27.100 27.100 30.511 -3.410 RESID 8 (R): H 7.849 7.849 8.474 -0.625 RESID 9 (D): HA 4.003 4.003 4.643 -0.640 RESID 9 (D): CA 51.010 51.010 53.901 -2.891 RESID 9 (D): CB 37.800 37.800 41.661 -3.861 RESID 9 (D): H 7.641 7.641 8.081 -0.440 RESID 10 (H): HA 3.989 3.989 4.489 -0.500 RESID 10 (H): CA 50.890 50.890 56.869 -5.979 RESID 10 (H): CB 40.100 40.100 30.239 9.861 RESID 10 (H): H 7.712 7.712 8.674 -0.962 RESID 11 (S): HA 3.867 3.867 4.343 -0.476 RESID 11 (S): CA 55.840 55.840 58.863 -3.023 RESID 11 (S): CB 60.090 60.090 62.324 -2.234 RESID 11 (S): H 7.768 7.768 8.410 -0.642 RESID 12 (R): HA 3.669 3.669 4.499 -0.830 RESID 12 (R): CA 54.580 54.580 55.786 -1.206 RESID 12 (R): CB 26.900 26.900 28.975 -2.075 RESID 12 (R): H 8.180 8.180 8.072 0.108 RESID 13 (C): HA 4.014 4.014 4.475 -0.461 RESID 13 (C): CA 53.660 53.660 58.727 -5.067 RESID 13 (C): CB 40.100 40.100 25.936 14.164 RESID 13 (C): H 7.897 7.897 8.953 -1.056 N HA C CA CB H RESID 3 (C): ----- -0.507 ----- -6.168 12.607 0.062 RESID 4 (S): ----- -0.887 ----- -2.208 -5.028 0.128 RESID 5 (R): ----- -0.652 ----- -3.428 -3.153 -0.702 RESID 6 (W): ----- -0.500 ----- -1.701 11.796 -0.727 RESID 7 (A): ----- -0.895 ----- -2.485 -2.790 -0.339 RESID 8 (R): ----- -0.859 ----- -3.461 -3.410 -0.625 RESID 9 (D): ----- -0.640 ----- -2.891 -3.861 -0.440 RESID 10 (H): ----- -0.500 ----- -5.979 9.861 -0.962 RESID 11 (S): ----- -0.476 ----- -3.023 -2.234 -0.642 RESID 12 (R): ----- -0.830 ----- -1.206 -2.075 0.108 RESID 13 (C): ----- -0.461 ----- -5.067 14.164 -1.056 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.670 ppm Count: 12 Average Difference: 0.650 +/- 0.173 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: 3.728 ppm Count: 12 Average Difference: 3.407 +/- 1.580 ppm DATA CS_STAT_INFO CB RMS: 7.505 ppm Count: 12 Average Difference: -2.065 +/- 7.536 ppm DATA CS_STAT_INFO HN RMS: 0.607 ppm Count: 12 Average Difference: 0.472 +/- 0.399 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.726 -0.521 RESID 2 (N): CA 49.780 49.780 52.870 -3.090 RESID 2 (N): CB 35.900 35.900 37.188 -1.288 RESID 2 (N): H 8.461 8.461 8.925 -0.464 RESID 3 (C): HA 4.184 4.184 4.600 -0.416 RESID 3 (C): CA 51.530 51.530 58.629 -7.099 RESID 3 (C): CB 37.600 37.600 24.601 12.999 RESID 3 (C): H 8.353 8.353 8.296 0.057 RESID 4 (S): HA 3.876 3.876 4.767 -0.891 RESID 4 (S): CA 55.100 55.100 57.207 -2.107 RESID 4 (S): CB 60.060 60.060 64.504 -4.444 RESID 4 (S): H 7.829 7.829 7.810 0.019 RESID 5 (R): HA 3.479 3.479 4.140 -0.661 RESID 5 (R): CA 54.400 54.400 57.852 -3.453 RESID 5 (R): CB 27.090 27.090 30.183 -3.093 RESID 5 (R): H 8.119 8.119 8.720 -0.601 RESID 6 (W): HA 4.114 4.114 4.619 -0.505 RESID 6 (W): CA 54.220 54.220 55.865 -1.645 RESID 6 (W): CB 40.000 40.000 28.451 11.549 RESID 6 (W): H 7.443 7.443 8.103 -0.660 RESID 7 (A): HA 3.671 3.671 4.570 -0.899 RESID 7 (A): CA 49.500 49.500 51.739 -2.239 RESID 7 (A): CB 16.300 16.300 18.852 -2.552 RESID 7 (A): H 7.176 7.176 7.678 -0.502 RESID 8 (R): HA 3.587 3.587 4.346 -0.759 RESID 8 (R): CA 54.300 54.300 57.369 -3.069 RESID 8 (R): CB 27.100 27.100 30.786 -3.686 RESID 8 (R): H 7.849 7.849 8.401 -0.552 RESID 9 (D): HA 4.003 4.003 4.675 -0.672 RESID 9 (D): CA 51.010 51.010 54.585 -3.575 RESID 9 (D): CB 37.800 37.800 42.166 -4.365 RESID 9 (D): H 7.641 7.641 8.310 -0.669 RESID 10 (H): HA 3.989 3.989 4.394 -0.405 RESID 10 (H): CA 50.890 50.890 57.388 -6.497 RESID 10 (H): CB 40.100 40.100 30.015 10.085 RESID 10 (H): H 7.712 7.712 8.392 -0.680 RESID 11 (S): HA 3.867 3.867 4.460 -0.593 RESID 11 (S): CA 55.840 55.840 58.125 -2.285 RESID 11 (S): CB 60.090 60.090 62.043 -1.953 RESID 11 (S): H 7.768 7.768 7.697 0.071 RESID 12 (R): HA 3.669 3.669 4.396 -0.727 RESID 12 (R): CA 54.580 54.580 55.605 -1.025 RESID 12 (R): CB 26.900 26.900 31.124 -4.224 RESID 12 (R): H 8.180 8.180 7.799 0.381 RESID 13 (C): HA 4.014 4.014 4.631 -0.617 RESID 13 (C): CA 53.660 53.660 59.016 -5.356 RESID 13 (C): CB 40.100 40.100 25.926 14.174 RESID 13 (C): H 7.897 7.897 8.968 -1.071 N HA C CA CB H RESID 3 (C): ----- -0.416 ----- -7.099 12.999 0.057 RESID 4 (S): ----- -0.891 ----- -2.107 -4.444 0.019 RESID 5 (R): ----- -0.661 ----- -3.453 -3.093 -0.601 RESID 6 (W): ----- -0.505 ----- -1.645 11.549 -0.660 RESID 7 (A): ----- -0.899 ----- -2.239 -2.552 -0.502 RESID 8 (R): ----- -0.759 ----- -3.069 -3.686 -0.552 RESID 9 (D): ----- -0.672 ----- -3.575 -4.365 -0.669 RESID 10 (H): ----- -0.405 ----- -6.497 10.085 -0.680 RESID 11 (S): ----- -0.593 ----- -2.285 -1.953 0.071 RESID 12 (R): ----- -0.727 ----- -1.025 -4.224 0.381 RESID 13 (C): ----- -0.617 ----- -5.356 14.174 -1.071 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.658 ppm Count: 12 Average Difference: 0.639 +/- 0.164 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: 3.909 ppm Count: 12 Average Difference: 3.453 +/- 1.914 ppm DATA CS_STAT_INFO CB RMS: 7.620 ppm Count: 12 Average Difference: -1.933 +/- 7.698 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 12 Average Difference: 0.389 +/- 0.422 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.859 -0.654 RESID 2 (N): CA 49.780 49.780 53.109 -3.329 RESID 2 (N): CB 35.900 35.900 36.884 -0.984 RESID 2 (N): H 8.461 8.461 8.793 -0.332 RESID 3 (C): HA 4.184 4.184 4.524 -0.340 RESID 3 (C): CA 51.530 51.530 58.357 -6.827 RESID 3 (C): CB 37.600 37.600 24.797 12.803 RESID 3 (C): H 8.353 8.353 7.967 0.386 RESID 4 (S): HA 3.876 3.876 4.757 -0.881 RESID 4 (S): CA 55.100 55.100 57.852 -2.752 RESID 4 (S): CB 60.060 60.060 64.629 -4.569 RESID 4 (S): H 7.829 7.829 8.153 -0.324 RESID 5 (R): HA 3.479 3.479 4.126 -0.647 RESID 5 (R): CA 54.400 54.400 58.314 -3.914 RESID 5 (R): CB 27.090 27.090 30.394 -3.304 RESID 5 (R): H 8.119 8.119 8.733 -0.614 RESID 6 (W): HA 4.114 4.114 4.547 -0.433 RESID 6 (W): CA 54.220 54.220 56.237 -2.017 RESID 6 (W): CB 40.000 40.000 27.999 12.001 RESID 6 (W): H 7.443 7.443 8.155 -0.712 RESID 7 (A): HA 3.671 3.671 4.452 -0.781 RESID 7 (A): CA 49.500 49.500 52.222 -2.722 RESID 7 (A): CB 16.300 16.300 18.676 -2.376 RESID 7 (A): H 7.176 7.176 7.788 -0.612 RESID 8 (R): HA 3.587 3.587 4.494 -0.907 RESID 8 (R): CA 54.300 54.300 57.475 -3.175 RESID 8 (R): CB 27.100 27.100 30.916 -3.816 RESID 8 (R): H 7.849 7.849 8.470 -0.621 RESID 9 (D): HA 4.003 4.003 4.821 -0.818 RESID 9 (D): CA 51.010 51.010 54.050 -3.040 RESID 9 (D): CB 37.800 37.800 41.961 -4.161 RESID 9 (D): H 7.641 7.641 8.380 -0.739 RESID 10 (H): HA 3.989 3.989 4.462 -0.473 RESID 10 (H): CA 50.890 50.890 56.907 -6.017 RESID 10 (H): CB 40.100 40.100 29.841 10.259 RESID 10 (H): H 7.712 7.712 8.619 -0.907 RESID 11 (S): HA 3.867 3.867 4.321 -0.454 RESID 11 (S): CA 55.840 55.840 58.845 -3.005 RESID 11 (S): CB 60.090 60.090 61.543 -1.453 RESID 11 (S): H 7.768 7.768 8.546 -0.778 RESID 12 (R): HA 3.669 3.669 4.493 -0.824 RESID 12 (R): CA 54.580 54.580 56.004 -1.424 RESID 12 (R): CB 26.900 26.900 30.825 -3.925 RESID 12 (R): H 8.180 8.180 7.966 0.214 RESID 13 (C): HA 4.014 4.014 4.723 -0.709 RESID 13 (C): CA 53.660 53.660 58.659 -4.999 RESID 13 (C): CB 40.100 40.100 25.953 14.147 RESID 13 (C): H 7.897 7.897 8.801 -0.904 N HA C CA CB H RESID 3 (C): ----- -0.340 ----- -6.827 12.803 0.386 RESID 4 (S): ----- -0.881 ----- -2.752 -4.569 -0.324 RESID 5 (R): ----- -0.647 ----- -3.914 -3.304 -0.614 RESID 6 (W): ----- -0.433 ----- -2.017 12.001 -0.712 RESID 7 (A): ----- -0.781 ----- -2.722 -2.376 -0.612 RESID 8 (R): ----- -0.907 ----- -3.175 -3.816 -0.621 RESID 9 (D): ----- -0.818 ----- -3.040 -4.161 -0.739 RESID 10 (H): ----- -0.473 ----- -6.017 10.259 -0.907 RESID 11 (S): ----- -0.454 ----- -3.005 -1.453 -0.778 RESID 12 (R): ----- -0.824 ----- -1.424 -3.925 0.214 RESID 13 (C): ----- -0.709 ----- -4.999 14.147 -0.904 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.686 ppm Count: 12 Average Difference: 0.660 +/- 0.193 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: 3.912 ppm Count: 12 Average Difference: 3.602 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 7.644 ppm Count: 12 Average Difference: -2.052 +/- 7.691 ppm DATA CS_STAT_INFO HN RMS: 0.635 ppm Count: 12 Average Difference: 0.495 +/- 0.416 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.794 -0.589 RESID 2 (N): CA 49.780 49.780 53.516 -3.736 RESID 2 (N): CB 35.900 35.900 37.454 -1.554 RESID 2 (N): H 8.461 8.461 8.821 -0.360 RESID 3 (C): HA 4.184 4.184 4.527 -0.343 RESID 3 (C): CA 51.530 51.530 57.196 -5.665 RESID 3 (C): CB 37.600 37.600 24.631 12.969 RESID 3 (C): H 8.353 8.353 7.699 0.654 RESID 4 (S): HA 3.876 3.876 4.659 -0.783 RESID 4 (S): CA 55.100 55.100 57.306 -2.206 RESID 4 (S): CB 60.060 60.060 64.909 -4.849 RESID 4 (S): H 7.829 7.829 7.496 0.333 RESID 5 (R): HA 3.479 3.479 4.086 -0.607 RESID 5 (R): CA 54.400 54.400 57.614 -3.214 RESID 5 (R): CB 27.090 27.090 30.142 -3.052 RESID 5 (R): H 8.119 8.119 8.683 -0.564 RESID 6 (W): HA 4.114 4.114 4.677 -0.563 RESID 6 (W): CA 54.220 54.220 55.818 -1.598 RESID 6 (W): CB 40.000 40.000 28.587 11.414 RESID 6 (W): H 7.443 7.443 8.076 -0.633 RESID 7 (A): HA 3.671 3.671 4.674 -1.003 RESID 7 (A): CA 49.500 49.500 51.782 -2.282 RESID 7 (A): CB 16.300 16.300 18.968 -2.668 RESID 7 (A): H 7.176 7.176 8.052 -0.876 RESID 8 (R): HA 3.587 3.587 4.439 -0.852 RESID 8 (R): CA 54.300 54.300 56.588 -2.288 RESID 8 (R): CB 27.100 27.100 30.660 -3.560 RESID 8 (R): H 7.849 7.849 8.592 -0.743 RESID 9 (D): HA 4.003 4.003 4.407 -0.404 RESID 9 (D): CA 51.010 51.010 52.986 -1.976 RESID 9 (D): CB 37.800 37.800 42.105 -4.305 RESID 9 (D): H 7.641 7.641 8.280 -0.639 RESID 10 (H): HA 3.989 3.989 4.519 -0.530 RESID 10 (H): CA 50.890 50.890 56.714 -5.824 RESID 10 (H): CB 40.100 40.100 29.951 10.149 RESID 10 (H): H 7.712 7.712 8.177 -0.465 RESID 11 (S): HA 3.867 3.867 4.422 -0.555 RESID 11 (S): CA 55.840 55.840 57.833 -1.993 RESID 11 (S): CB 60.090 60.090 61.712 -1.622 RESID 11 (S): H 7.768 7.768 8.373 -0.605 RESID 12 (R): HA 3.669 3.669 4.842 -1.173 RESID 12 (R): CA 54.580 54.580 54.732 -0.152 RESID 12 (R): CB 26.900 26.900 29.849 -2.949 RESID 12 (R): H 8.180 8.180 7.973 0.207 RESID 13 (C): HA 4.014 4.014 4.543 -0.529 RESID 13 (C): CA 53.660 53.660 58.875 -5.215 RESID 13 (C): CB 40.100 40.100 24.307 15.793 RESID 13 (C): H 7.897 7.897 7.998 -0.101 N HA C CA CB H RESID 3 (C): ----- -0.343 ----- -5.665 12.969 0.654 RESID 4 (S): ----- -0.783 ----- -2.206 -4.849 0.333 RESID 5 (R): ----- -0.607 ----- -3.214 -3.052 -0.564 RESID 6 (W): ----- -0.563 ----- -1.598 11.414 -0.633 RESID 7 (A): ----- -1.003 ----- -2.282 -2.668 -0.876 RESID 8 (R): ----- -0.852 ----- -2.288 -3.560 -0.743 RESID 9 (D): ----- -0.404 ----- -1.976 -4.305 -0.639 RESID 10 (H): ----- -0.530 ----- -5.824 10.149 -0.465 RESID 11 (S): ----- -0.555 ----- -1.993 -1.622 -0.605 RESID 12 (R): ----- -1.173 ----- -0.152 -2.949 0.207 RESID 13 (C): ----- -0.529 ----- -5.215 15.793 -0.101 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.701 ppm Count: 12 Average Difference: 0.661 +/- 0.245 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: 3.455 ppm Count: 12 Average Difference: 3.012 +/- 1.767 ppm DATA CS_STAT_INFO CB RMS: 7.830 ppm Count: 12 Average Difference: -2.147 +/- 7.865 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 12 Average Difference: 0.316 +/- 0.482 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.758 -0.553 RESID 2 (N): CA 49.780 49.780 52.894 -3.114 RESID 2 (N): CB 35.900 35.900 37.187 -1.287 RESID 2 (N): H 8.461 8.461 8.900 -0.439 RESID 3 (C): HA 4.184 4.184 4.583 -0.399 RESID 3 (C): CA 51.530 51.530 58.536 -7.006 RESID 3 (C): CB 37.600 37.600 24.555 13.045 RESID 3 (C): H 8.353 8.353 8.073 0.280 RESID 4 (S): HA 3.876 3.876 4.778 -0.902 RESID 4 (S): CA 55.100 55.100 57.378 -2.278 RESID 4 (S): CB 60.060 60.060 64.249 -4.189 RESID 4 (S): H 7.829 7.829 8.000 -0.171 RESID 5 (R): HA 3.479 3.479 4.147 -0.668 RESID 5 (R): CA 54.400 54.400 58.147 -3.747 RESID 5 (R): CB 27.090 27.090 30.287 -3.197 RESID 5 (R): H 8.119 8.119 8.530 -0.411 RESID 6 (W): HA 4.114 4.114 4.680 -0.566 RESID 6 (W): CA 54.220 54.220 55.827 -1.607 RESID 6 (W): CB 40.000 40.000 28.765 11.235 RESID 6 (W): H 7.443 7.443 8.183 -0.740 RESID 7 (A): HA 3.671 3.671 4.750 -1.079 RESID 7 (A): CA 49.500 49.500 51.663 -2.163 RESID 7 (A): CB 16.300 16.300 18.443 -2.143 RESID 7 (A): H 7.176 7.176 7.994 -0.818 RESID 8 (R): HA 3.587 3.587 4.542 -0.955 RESID 8 (R): CA 54.300 54.300 56.560 -2.260 RESID 8 (R): CB 27.100 27.100 30.644 -3.544 RESID 8 (R): H 7.849 7.849 8.020 -0.171 RESID 9 (D): HA 4.003 4.003 4.522 -0.519 RESID 9 (D): CA 51.010 51.010 54.387 -3.377 RESID 9 (D): CB 37.800 37.800 41.901 -4.101 RESID 9 (D): H 7.641 7.641 8.507 -0.866 RESID 10 (H): HA 3.989 3.989 4.539 -0.550 RESID 10 (H): CA 50.890 50.890 56.634 -5.744 RESID 10 (H): CB 40.100 40.100 30.090 10.010 RESID 10 (H): H 7.712 7.712 8.428 -0.716 RESID 11 (S): HA 3.867 3.867 4.471 -0.604 RESID 11 (S): CA 55.840 55.840 58.101 -2.261 RESID 11 (S): CB 60.090 60.090 61.956 -1.866 RESID 11 (S): H 7.768 7.768 8.798 -1.030 RESID 12 (R): HA 3.669 3.669 4.461 -0.792 RESID 12 (R): CA 54.580 54.580 56.092 -1.512 RESID 12 (R): CB 26.900 26.900 29.135 -2.235 RESID 12 (R): H 8.180 8.180 7.844 0.336 RESID 13 (C): HA 4.014 4.014 4.691 -0.677 RESID 13 (C): CA 53.660 53.660 58.073 -4.413 RESID 13 (C): CB 40.100 40.100 25.782 14.319 RESID 13 (C): H 7.897 7.897 8.275 -0.378 N HA C CA CB H RESID 3 (C): ----- -0.399 ----- -7.006 13.045 0.280 RESID 4 (S): ----- -0.902 ----- -2.278 -4.189 -0.171 RESID 5 (R): ----- -0.668 ----- -3.747 -3.197 -0.411 RESID 6 (W): ----- -0.566 ----- -1.607 11.235 -0.740 RESID 7 (A): ----- -1.079 ----- -2.163 -2.143 -0.818 RESID 8 (R): ----- -0.955 ----- -2.260 -3.544 -0.171 RESID 9 (D): ----- -0.519 ----- -3.377 -4.101 -0.866 RESID 10 (H): ----- -0.550 ----- -5.744 10.010 -0.716 RESID 11 (S): ----- -0.604 ----- -2.261 -1.866 -1.030 RESID 12 (R): ----- -0.792 ----- -1.512 -2.235 0.336 RESID 13 (C): ----- -0.677 ----- -4.413 14.319 -0.378 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.716 ppm Count: 12 Average Difference: 0.689 +/- 0.203 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: 3.670 ppm Count: 12 Average Difference: 3.290 +/- 1.699 ppm DATA CS_STAT_INFO CB RMS: 7.492 ppm Count: 12 Average Difference: -2.170 +/- 7.489 ppm DATA CS_STAT_INFO HN RMS: 0.598 ppm Count: 12 Average Difference: 0.427 +/- 0.438 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.874 -0.669 RESID 2 (N): CA 49.780 49.780 53.333 -3.553 RESID 2 (N): CB 35.900 35.900 37.795 -1.895 RESID 2 (N): H 8.461 8.461 8.407 0.054 RESID 3 (C): HA 4.184 4.184 4.458 -0.274 RESID 3 (C): CA 51.530 51.530 58.143 -6.613 RESID 3 (C): CB 37.600 37.600 25.410 12.190 RESID 3 (C): H 8.353 8.353 7.946 0.407 RESID 4 (S): HA 3.876 3.876 4.612 -0.736 RESID 4 (S): CA 55.100 55.100 57.583 -2.483 RESID 4 (S): CB 60.060 60.060 64.268 -4.208 RESID 4 (S): H 7.829 7.829 7.628 0.201 RESID 5 (R): HA 3.479 3.479 4.180 -0.701 RESID 5 (R): CA 54.400 54.400 57.990 -3.590 RESID 5 (R): CB 27.090 27.090 30.140 -3.050 RESID 5 (R): H 8.119 8.119 8.670 -0.551 RESID 6 (W): HA 4.114 4.114 4.567 -0.453 RESID 6 (W): CA 54.220 54.220 56.138 -1.918 RESID 6 (W): CB 40.000 40.000 28.410 11.590 RESID 6 (W): H 7.443 7.443 8.155 -0.712 RESID 7 (A): HA 3.671 3.671 4.690 -1.019 RESID 7 (A): CA 49.500 49.500 51.581 -2.081 RESID 7 (A): CB 16.300 16.300 18.598 -2.297 RESID 7 (A): H 7.176 7.176 7.747 -0.571 RESID 8 (R): HA 3.587 3.587 4.307 -0.720 RESID 8 (R): CA 54.300 54.300 57.813 -3.513 RESID 8 (R): CB 27.100 27.100 30.766 -3.666 RESID 8 (R): H 7.849 7.849 8.445 -0.596 RESID 9 (D): HA 4.003 4.003 4.593 -0.590 RESID 9 (D): CA 51.010 51.010 52.847 -1.837 RESID 9 (D): CB 37.800 37.800 42.703 -4.903 RESID 9 (D): H 7.641 7.641 8.216 -0.575 RESID 10 (H): HA 3.989 3.989 4.472 -0.483 RESID 10 (H): CA 50.890 50.890 56.638 -5.748 RESID 10 (H): CB 40.100 40.100 29.840 10.260 RESID 10 (H): H 7.712 7.712 8.450 -0.738 RESID 11 (S): HA 3.867 3.867 4.497 -0.630 RESID 11 (S): CA 55.840 55.840 58.244 -2.404 RESID 11 (S): CB 60.090 60.090 62.062 -1.972 RESID 11 (S): H 7.768 7.768 8.270 -0.502 RESID 12 (R): HA 3.669 3.669 4.460 -0.791 RESID 12 (R): CA 54.580 54.580 55.622 -1.042 RESID 12 (R): CB 26.900 26.900 31.174 -4.274 RESID 12 (R): H 8.180 8.180 7.845 0.335 RESID 13 (C): HA 4.014 4.014 4.622 -0.608 RESID 13 (C): CA 53.660 53.660 58.598 -4.938 RESID 13 (C): CB 40.100 40.100 26.630 13.470 RESID 13 (C): H 7.897 7.897 8.675 -0.778 N HA C CA CB H RESID 3 (C): ----- -0.274 ----- -6.613 12.190 0.407 RESID 4 (S): ----- -0.736 ----- -2.483 -4.208 0.201 RESID 5 (R): ----- -0.701 ----- -3.590 -3.050 -0.551 RESID 6 (W): ----- -0.453 ----- -1.918 11.590 -0.712 RESID 7 (A): ----- -1.019 ----- -2.081 -2.297 -0.571 RESID 8 (R): ----- -0.720 ----- -3.513 -3.666 -0.596 RESID 9 (D): ----- -0.590 ----- -1.837 -4.903 -0.575 RESID 10 (H): ----- -0.483 ----- -5.748 10.260 -0.738 RESID 11 (S): ----- -0.630 ----- -2.404 -1.972 -0.502 RESID 12 (R): ----- -0.791 ----- -1.042 -4.274 0.335 RESID 13 (C): ----- -0.608 ----- -4.938 13.470 -0.778 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.664 ppm Count: 12 Average Difference: 0.639 +/- 0.187 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: 3.690 ppm Count: 12 Average Difference: 3.310 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 7.445 ppm Count: 12 Average Difference: -1.770 +/- 7.553 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 12 Average Difference: 0.336 +/- 0.447 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.205 4.205 4.789 -0.584 RESID 2 (N): CA 49.780 49.780 53.364 -3.584 RESID 2 (N): CB 35.900 35.900 37.185 -1.285 RESID 2 (N): H 8.461 8.461 8.871 -0.410 RESID 3 (C): HA 4.184 4.184 4.535 -0.351 RESID 3 (C): CA 51.530 51.530 57.906 -6.376 RESID 3 (C): CB 37.600 37.600 24.537 13.063 RESID 3 (C): H 8.353 8.353 8.065 0.288 RESID 4 (S): HA 3.876 3.876 4.619 -0.743 RESID 4 (S): CA 55.100 55.100 57.743 -2.643 RESID 4 (S): CB 60.060 60.060 64.132 -4.072 RESID 4 (S): H 7.829 7.829 8.025 -0.196 RESID 5 (R): HA 3.479 3.479 4.130 -0.651 RESID 5 (R): CA 54.400 54.400 58.322 -3.922 RESID 5 (R): CB 27.090 27.090 30.392 -3.302 RESID 5 (R): H 8.119 8.119 8.684 -0.565 RESID 6 (W): HA 4.114 4.114 4.597 -0.483 RESID 6 (W): CA 54.220 54.220 55.927 -1.707 RESID 6 (W): CB 40.000 40.000 28.317 11.683 RESID 6 (W): H 7.443 7.443 8.254 -0.811 RESID 7 (A): HA 3.671 3.671 4.505 -0.834 RESID 7 (A): CA 49.500 49.500 52.159 -2.659 RESID 7 (A): CB 16.300 16.300 18.441 -2.141 RESID 7 (A): H 7.176 7.176 7.712 -0.536 RESID 8 (R): HA 3.587 3.587 4.628 -1.041 RESID 8 (R): CA 54.300 54.300 57.026 -2.726 RESID 8 (R): CB 27.100 27.100 30.932 -3.832 RESID 8 (R): H 7.849 7.849 7.982 -0.133 RESID 9 (D): HA 4.003 4.003 4.683 -0.680 RESID 9 (D): CA 51.010 51.010 54.105 -3.095 RESID 9 (D): CB 37.800 37.800 41.901 -4.101 RESID 9 (D): H 7.641 7.641 8.186 -0.545 RESID 10 (H): HA 3.989 3.989 4.447 -0.458 RESID 10 (H): CA 50.890 50.890 57.206 -6.316 RESID 10 (H): CB 40.100 40.100 30.112 9.988 RESID 10 (H): H 7.712 7.712 8.450 -0.738 RESID 11 (S): HA 3.867 3.867 4.440 -0.573 RESID 11 (S): CA 55.840 55.840 58.783 -2.943 RESID 11 (S): CB 60.090 60.090 62.070 -1.980 RESID 11 (S): H 7.768 7.768 8.496 -0.728 RESID 12 (R): HA 3.669 3.669 4.615 -0.946 RESID 12 (R): CA 54.580 54.580 55.364 -0.784 RESID 12 (R): CB 26.900 26.900 29.278 -2.378 RESID 12 (R): H 8.180 8.180 8.048 0.132 RESID 13 (C): HA 4.014 4.014 4.572 -0.558 RESID 13 (C): CA 53.660 53.660 57.850 -4.190 RESID 13 (C): CB 40.100 40.100 24.475 15.625 RESID 13 (C): H 7.897 7.897 8.446 -0.549 N HA C CA CB H RESID 3 (C): ----- -0.351 ----- -6.376 13.063 0.288 RESID 4 (S): ----- -0.743 ----- -2.643 -4.072 -0.196 RESID 5 (R): ----- -0.651 ----- -3.922 -3.302 -0.565 RESID 6 (W): ----- -0.483 ----- -1.707 11.683 -0.811 RESID 7 (A): ----- -0.834 ----- -2.659 -2.141 -0.536 RESID 8 (R): ----- -1.041 ----- -2.726 -3.832 -0.133 RESID 9 (D): ----- -0.680 ----- -3.095 -4.101 -0.545 RESID 10 (H): ----- -0.458 ----- -6.316 9.988 -0.738 RESID 11 (S): ----- -0.573 ----- -2.943 -1.980 -0.728 RESID 12 (R): ----- -0.946 ----- -0.784 -2.378 0.132 RESID 13 (C): ----- -0.558 ----- -4.190 15.625 -0.549 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.687 ppm Count: 12 Average Difference: 0.659 +/- 0.204 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: 3.759 ppm Count: 12 Average Difference: 3.412 +/- 1.648 ppm DATA CS_STAT_INFO CB RMS: 7.777 ppm Count: 12 Average Difference: -2.272 +/- 7.769 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 12 Average Difference: 0.399 +/- 0.350 ppm