For BMRB entry 18913: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.280 0.252 RESID 5 (C): CA 55.481 55.481 57.753 -2.272 RESID 5 (C): CB 48.134 48.134 27.864 20.270 RESID 5 (C): H 9.120 9.120 8.661 0.459 RESID 6 (V): HA 4.325 4.325 4.441 -0.116 RESID 6 (V): CA 61.727 61.727 61.228 0.499 RESID 6 (V): CB 35.451 35.451 35.093 0.358 RESID 6 (V): H 8.677 8.677 9.237 -0.560 RESID 7 (C): HA 5.592 5.592 5.534 0.058 RESID 7 (C): CA 55.361 55.361 57.743 -2.382 RESID 7 (C): CB 48.167 48.167 28.121 20.046 RESID 7 (C): H 9.146 9.146 8.936 0.210 RESID 8 (R): HA 4.516 4.516 4.469 0.047 RESID 8 (R): CA 55.523 55.523 56.283 -0.760 RESID 8 (R): CB 32.786 32.786 32.861 -0.075 RESID 8 (R): H 8.689 8.689 9.251 -0.562 RESID 9 (R): HA 3.915 3.915 4.035 -0.120 RESID 9 (R): CA 56.921 56.921 56.389 0.532 RESID 9 (R): CB 28.128 28.128 28.341 -0.213 RESID 9 (R): H 9.577 9.577 9.245 0.332 RESID 10 (G): CA 45.228 45.228 44.934 0.294 RESID 10 (G): H 8.683 8.683 8.539 0.144 RESID 11 (V): HA 4.277 4.277 4.316 -0.039 RESID 11 (V): CA 61.819 61.819 61.840 -0.021 RESID 11 (V): CB 33.352 33.352 32.831 0.521 RESID 11 (V): H 7.809 7.809 7.555 0.254 RESID 12 (C): HA 5.429 5.429 5.163 0.266 RESID 12 (C): CA 55.373 55.373 58.167 -2.794 RESID 12 (C): CB 46.895 46.895 27.355 19.541 RESID 12 (C): H 9.112 9.112 9.095 0.017 RESID 13 (R): HA 4.670 4.670 4.773 -0.103 RESID 13 (R): CA 55.079 55.079 54.959 0.120 RESID 13 (R): CB 32.285 32.285 33.512 -1.227 RESID 13 (R): H 8.718 8.718 9.264 -0.546 RESID 14 (C): HA 5.559 5.559 4.926 0.633 RESID 14 (C): CA 55.526 55.526 59.273 -3.747 RESID 14 (C): CB 47.597 47.597 25.722 21.875 RESID 14 (C): H 9.138 9.138 8.920 0.218 N HA C CA CB H RESID 6 (V): ----- -0.116 ----- 0.499 0.358 -0.560 RESID 7 (C): ----- 0.058 ----- -2.382 20.046 0.210 RESID 8 (R): ----- 0.047 ----- -0.760 -0.075 -0.562 RESID 9 (R): ----- -0.120 ----- 0.532 -0.213 0.332 RESID 10 (G): ----- ----- ----- 0.294 ----- 0.144 RESID 11 (V): ----- -0.039 ----- -0.021 0.521 0.254 RESID 12 (C): ----- 0.266 ----- -2.794 19.541 0.017 RESID 13 (R): ----- -0.103 ----- 0.120 -1.227 -0.546 RESID 14 (C): ----- 0.633 ----- -3.747 21.875 0.218 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 11 Average Difference: -0.144 +/- 0.276 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.841 ppm Count: 10 Average Difference: 1.053 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 13.642 ppm Count: 9 Average Difference: -9.010 +/- 10.865 ppm DATA CS_STAT_INFO HN RMS: 0.378 ppm Count: 10 Average Difference: 0.003 +/- 0.398 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.358 0.174 RESID 5 (C): CA 55.481 55.481 57.614 -2.133 RESID 5 (C): CB 48.134 48.134 28.654 19.480 RESID 5 (C): H 9.120 9.120 8.563 0.557 RESID 6 (V): HA 4.325 4.325 4.434 -0.109 RESID 6 (V): CA 61.727 61.727 61.012 0.715 RESID 6 (V): CB 35.451 35.451 34.728 0.723 RESID 6 (V): H 8.677 8.677 9.296 -0.619 RESID 7 (C): HA 5.592 5.592 5.442 0.150 RESID 7 (C): CA 55.361 55.361 57.849 -2.488 RESID 7 (C): CB 48.167 48.167 29.166 19.001 RESID 7 (C): H 9.146 9.146 8.821 0.325 RESID 8 (R): HA 4.516 4.516 4.482 0.034 RESID 8 (R): CA 55.523 55.523 55.900 -0.377 RESID 8 (R): CB 32.786 32.786 33.064 -0.278 RESID 8 (R): H 8.689 8.689 9.147 -0.458 RESID 9 (R): HA 3.915 3.915 4.048 -0.133 RESID 9 (R): CA 56.921 56.921 57.245 -0.324 RESID 9 (R): CB 28.128 28.128 28.780 -0.652 RESID 9 (R): H 9.577 9.577 9.256 0.321 RESID 10 (G): CA 45.228 45.228 45.060 0.168 RESID 10 (G): H 8.683 8.683 8.315 0.368 RESID 11 (V): HA 4.277 4.277 4.661 -0.384 RESID 11 (V): CA 61.819 61.819 59.763 2.056 RESID 11 (V): CB 33.352 33.352 34.966 -1.614 RESID 11 (V): H 7.809 7.809 7.679 0.130 RESID 12 (C): HA 5.429 5.429 5.174 0.255 RESID 12 (C): CA 55.373 55.373 58.250 -2.877 RESID 12 (C): CB 46.895 46.895 28.150 18.745 RESID 12 (C): H 9.112 9.112 8.515 0.597 RESID 13 (R): HA 4.670 4.670 4.794 -0.124 RESID 13 (R): CA 55.079 55.079 54.865 0.214 RESID 13 (R): CB 32.285 32.285 33.360 -1.075 RESID 13 (R): H 8.718 8.718 9.198 -0.480 RESID 14 (C): HA 5.559 5.559 4.939 0.620 RESID 14 (C): CA 55.526 55.526 58.471 -2.945 RESID 14 (C): CB 47.597 47.597 25.834 21.763 RESID 14 (C): H 9.138 9.138 8.934 0.204 N HA C CA CB H RESID 6 (V): ----- -0.109 ----- 0.715 0.723 -0.619 RESID 7 (C): ----- 0.150 ----- -2.488 19.001 0.325 RESID 8 (R): ----- 0.034 ----- -0.377 -0.278 -0.458 RESID 9 (R): ----- -0.133 ----- -0.324 -0.652 0.321 RESID 10 (G): ----- ----- ----- 0.168 ----- 0.368 RESID 11 (V): ----- -0.384 ----- 2.056 -1.614 0.130 RESID 12 (C): ----- 0.255 ----- -2.877 18.745 0.597 RESID 13 (R): ----- -0.124 ----- 0.214 -1.075 -0.480 RESID 14 (C): ----- 0.620 ----- -2.945 21.763 0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 11 Average Difference: -0.091 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.810 ppm Count: 10 Average Difference: 0.799 +/- 1.711 ppm DATA CS_STAT_INFO CB RMS: 13.209 ppm Count: 9 Average Difference: -8.455 +/- 10.764 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 10 Average Difference: -0.094 +/- 0.448 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.180 0.352 RESID 5 (C): CA 55.481 55.481 57.584 -2.103 RESID 5 (C): CB 48.134 48.134 28.008 20.126 RESID 5 (C): H 9.120 9.120 8.500 0.620 RESID 6 (V): HA 4.325 4.325 4.353 -0.028 RESID 6 (V): CA 61.727 61.727 61.451 0.276 RESID 6 (V): CB 35.451 35.451 33.892 1.559 RESID 6 (V): H 8.677 8.677 9.202 -0.525 RESID 7 (C): HA 5.592 5.592 5.530 0.062 RESID 7 (C): CA 55.361 55.361 57.753 -2.392 RESID 7 (C): CB 48.167 48.167 27.684 20.483 RESID 7 (C): H 9.146 9.146 8.924 0.222 RESID 8 (R): HA 4.516 4.516 4.505 0.011 RESID 8 (R): CA 55.523 55.523 56.090 -0.567 RESID 8 (R): CB 32.786 32.786 33.204 -0.418 RESID 8 (R): H 8.689 8.689 9.218 -0.529 RESID 9 (R): HA 3.915 3.915 4.077 -0.162 RESID 9 (R): CA 56.921 56.921 56.927 -0.006 RESID 9 (R): CB 28.128 28.128 28.807 -0.679 RESID 9 (R): H 9.577 9.577 9.296 0.281 RESID 10 (G): CA 45.228 45.228 44.992 0.236 RESID 10 (G): H 8.683 8.683 8.392 0.291 RESID 11 (V): HA 4.277 4.277 4.294 -0.017 RESID 11 (V): CA 61.819 61.819 61.083 0.736 RESID 11 (V): CB 33.352 33.352 32.337 1.015 RESID 11 (V): H 7.809 7.809 7.600 0.209 RESID 12 (C): HA 5.429 5.429 5.153 0.276 RESID 12 (C): CA 55.373 55.373 58.220 -2.847 RESID 12 (C): CB 46.895 46.895 27.504 19.391 RESID 12 (C): H 9.112 9.112 9.045 0.067 RESID 13 (R): HA 4.670 4.670 4.773 -0.103 RESID 13 (R): CA 55.079 55.079 54.826 0.253 RESID 13 (R): CB 32.285 32.285 33.417 -1.132 RESID 13 (R): H 8.718 8.718 9.138 -0.420 RESID 14 (C): HA 5.559 5.559 4.680 0.879 RESID 14 (C): CA 55.526 55.526 59.009 -3.483 RESID 14 (C): CB 47.597 47.597 25.719 21.878 RESID 14 (C): H 9.138 9.138 8.929 0.209 N HA C CA CB H RESID 6 (V): ----- -0.028 ----- 0.276 1.559 -0.525 RESID 7 (C): ----- 0.062 ----- -2.392 20.483 0.222 RESID 8 (R): ----- 0.011 ----- -0.567 -0.418 -0.529 RESID 9 (R): ----- -0.162 ----- -0.006 -0.679 0.281 RESID 10 (G): ----- ----- ----- 0.236 ----- 0.291 RESID 11 (V): ----- -0.017 ----- 0.736 1.015 0.209 RESID 12 (C): ----- 0.276 ----- -2.847 19.391 0.067 RESID 13 (R): ----- -0.103 ----- 0.253 -1.132 -0.420 RESID 14 (C): ----- 0.879 ----- -3.483 21.878 0.209 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.350 ppm Count: 11 Average Difference: -0.168 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.773 ppm Count: 10 Average Difference: 0.990 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 13.681 ppm Count: 9 Average Difference: -9.136 +/- 10.802 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 10 Average Difference: -0.043 +/- 0.395 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.219 0.313 RESID 5 (C): CA 55.481 55.481 57.729 -2.248 RESID 5 (C): CB 48.134 48.134 29.210 18.924 RESID 5 (C): H 9.120 9.120 8.629 0.491 RESID 6 (V): HA 4.325 4.325 4.430 -0.105 RESID 6 (V): CA 61.727 61.727 61.454 0.273 RESID 6 (V): CB 35.451 35.451 35.230 0.222 RESID 6 (V): H 8.677 8.677 9.069 -0.392 RESID 7 (C): HA 5.592 5.592 5.377 0.215 RESID 7 (C): CA 55.361 55.361 57.964 -2.603 RESID 7 (C): CB 48.167 48.167 28.772 19.395 RESID 7 (C): H 9.146 9.146 8.828 0.318 RESID 8 (R): HA 4.516 4.516 4.519 -0.003 RESID 8 (R): CA 55.523 55.523 55.047 0.475 RESID 8 (R): CB 32.786 32.786 32.281 0.505 RESID 8 (R): H 8.689 8.689 9.224 -0.535 RESID 9 (R): HA 3.915 3.915 4.018 -0.103 RESID 9 (R): CA 56.921 56.921 57.085 -0.164 RESID 9 (R): CB 28.128 28.128 28.942 -0.814 RESID 9 (R): H 9.577 9.577 9.315 0.262 RESID 10 (G): CA 45.228 45.228 44.692 0.536 RESID 10 (G): H 8.683 8.683 8.349 0.334 RESID 11 (V): HA 4.277 4.277 4.639 -0.362 RESID 11 (V): CA 61.819 61.819 60.524 1.295 RESID 11 (V): CB 33.352 33.352 34.369 -1.017 RESID 11 (V): H 7.809 7.809 7.568 0.241 RESID 12 (C): HA 5.429 5.429 5.045 0.384 RESID 12 (C): CA 55.373 55.373 58.464 -3.091 RESID 12 (C): CB 46.895 46.895 28.700 18.195 RESID 12 (C): H 9.112 9.112 8.501 0.611 RESID 13 (R): HA 4.670 4.670 4.721 -0.051 RESID 13 (R): CA 55.079 55.079 54.072 1.007 RESID 13 (R): CB 32.285 32.285 30.876 1.409 RESID 13 (R): H 8.718 8.718 9.123 -0.405 RESID 14 (C): HA 5.559 5.559 4.947 0.612 RESID 14 (C): CA 55.526 55.526 59.080 -3.554 RESID 14 (C): CB 47.597 47.597 26.447 21.150 RESID 14 (C): H 9.138 9.138 8.936 0.202 N HA C CA CB H RESID 6 (V): ----- -0.105 ----- 0.273 0.222 -0.392 RESID 7 (C): ----- 0.215 ----- -2.603 19.395 0.318 RESID 8 (R): ----- -0.003 ----- 0.475 0.505 -0.535 RESID 9 (R): ----- -0.103 ----- -0.164 -0.814 0.262 RESID 10 (G): ----- ----- ----- 0.536 ----- 0.334 RESID 11 (V): ----- -0.362 ----- 1.295 -1.017 0.241 RESID 12 (C): ----- 0.384 ----- -3.091 18.195 0.611 RESID 13 (R): ----- -0.051 ----- 1.007 1.409 -0.405 RESID 14 (C): ----- 0.612 ----- -3.554 21.150 0.202 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 11 Average Difference: -0.131 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.932 ppm Count: 10 Average Difference: 0.807 +/- 1.850 ppm DATA CS_STAT_INFO CB RMS: 12.981 ppm Count: 9 Average Difference: -8.663 +/- 10.254 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 10 Average Difference: -0.113 +/- 0.404 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.230 0.302 RESID 5 (C): CA 55.481 55.481 57.145 -1.664 RESID 5 (C): CB 48.134 48.134 28.863 19.271 RESID 5 (C): H 9.120 9.120 8.603 0.517 RESID 6 (V): HA 4.325 4.325 4.478 -0.153 RESID 6 (V): CA 61.727 61.727 61.263 0.464 RESID 6 (V): CB 35.451 35.451 35.459 -0.008 RESID 6 (V): H 8.677 8.677 8.991 -0.314 RESID 7 (C): HA 5.592 5.592 5.433 0.159 RESID 7 (C): CA 55.361 55.361 57.693 -2.332 RESID 7 (C): CB 48.167 48.167 29.316 18.851 RESID 7 (C): H 9.146 9.146 8.469 0.677 RESID 8 (R): HA 4.516 4.516 4.528 -0.012 RESID 8 (R): CA 55.523 55.523 55.268 0.255 RESID 8 (R): CB 32.786 32.786 32.585 0.201 RESID 8 (R): H 8.689 8.689 9.202 -0.513 RESID 9 (R): HA 3.915 3.915 4.028 -0.113 RESID 9 (R): CA 56.921 56.921 56.543 0.378 RESID 9 (R): CB 28.128 28.128 29.207 -1.079 RESID 9 (R): H 9.577 9.577 9.161 0.416 RESID 10 (G): CA 45.228 45.228 44.997 0.231 RESID 10 (G): H 8.683 8.683 8.250 0.433 RESID 11 (V): HA 4.277 4.277 4.218 0.059 RESID 11 (V): CA 61.819 61.819 61.529 0.290 RESID 11 (V): CB 33.352 33.352 33.083 0.269 RESID 11 (V): H 7.809 7.809 7.559 0.250 RESID 12 (C): HA 5.429 5.429 5.123 0.306 RESID 12 (C): CA 55.373 55.373 58.279 -2.905 RESID 12 (C): CB 46.895 46.895 28.047 18.849 RESID 12 (C): H 9.112 9.112 9.035 0.077 RESID 13 (R): HA 4.670 4.670 4.731 -0.061 RESID 13 (R): CA 55.079 55.079 55.282 -0.204 RESID 13 (R): CB 32.285 32.285 32.773 -0.488 RESID 13 (R): H 8.718 8.718 9.297 -0.579 RESID 14 (C): HA 5.559 5.559 4.672 0.887 RESID 14 (C): CA 55.526 55.526 59.308 -3.782 RESID 14 (C): CB 47.597 47.597 26.261 21.337 RESID 14 (C): H 9.138 9.138 9.028 0.110 N HA C CA CB H RESID 6 (V): ----- -0.153 ----- 0.464 -0.008 -0.314 RESID 7 (C): ----- 0.159 ----- -2.332 18.851 0.677 RESID 8 (R): ----- -0.012 ----- 0.255 0.201 -0.513 RESID 9 (R): ----- -0.113 ----- 0.378 -1.079 0.416 RESID 10 (G): ----- ----- ----- 0.231 ----- 0.433 RESID 11 (V): ----- 0.059 ----- 0.290 0.269 0.250 RESID 12 (C): ----- 0.306 ----- -2.905 18.849 0.077 RESID 13 (R): ----- -0.061 ----- -0.204 -0.488 -0.579 RESID 14 (C): ----- 0.887 ----- -3.782 21.337 0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 11 Average Difference: -0.181 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.776 ppm Count: 10 Average Difference: 0.927 +/- 1.597 ppm DATA CS_STAT_INFO CB RMS: 13.076 ppm Count: 9 Average Difference: -8.578 +/- 10.467 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 10 Average Difference: -0.107 +/- 0.441 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.254 0.278 RESID 5 (C): CA 55.481 55.481 57.531 -2.050 RESID 5 (C): CB 48.134 48.134 27.856 20.278 RESID 5 (C): H 9.120 9.120 8.574 0.546 RESID 6 (V): HA 4.325 4.325 4.580 -0.255 RESID 6 (V): CA 61.727 61.727 61.023 0.704 RESID 6 (V): CB 35.451 35.451 36.228 -0.777 RESID 6 (V): H 8.677 8.677 9.079 -0.402 RESID 7 (C): HA 5.592 5.592 5.592 -0.000 RESID 7 (C): CA 55.361 55.361 57.635 -2.274 RESID 7 (C): CB 48.167 48.167 27.893 20.273 RESID 7 (C): H 9.146 9.146 8.783 0.363 RESID 8 (R): HA 4.516 4.516 4.538 -0.022 RESID 8 (R): CA 55.523 55.523 56.123 -0.600 RESID 8 (R): CB 32.786 32.786 33.346 -0.560 RESID 8 (R): H 8.689 8.689 9.215 -0.526 RESID 9 (R): HA 3.915 3.915 4.076 -0.161 RESID 9 (R): CA 56.921 56.921 57.140 -0.219 RESID 9 (R): CB 28.128 28.128 29.011 -0.883 RESID 9 (R): H 9.577 9.577 9.284 0.293 RESID 10 (G): CA 45.228 45.228 44.749 0.479 RESID 10 (G): H 8.683 8.683 8.320 0.363 RESID 11 (V): HA 4.277 4.277 4.264 0.013 RESID 11 (V): CA 61.819 61.819 61.373 0.445 RESID 11 (V): CB 33.352 33.352 33.400 -0.048 RESID 11 (V): H 7.809 7.809 7.737 0.072 RESID 12 (C): HA 5.429 5.429 5.272 0.157 RESID 12 (C): CA 55.373 55.373 58.050 -2.677 RESID 12 (C): CB 46.895 46.895 27.611 19.284 RESID 12 (C): H 9.112 9.112 9.022 0.090 RESID 13 (R): HA 4.670 4.670 4.710 -0.040 RESID 13 (R): CA 55.079 55.079 55.708 -0.629 RESID 13 (R): CB 32.285 32.285 34.291 -2.006 RESID 13 (R): H 8.718 8.718 9.279 -0.561 RESID 14 (C): HA 5.559 5.559 4.578 0.981 RESID 14 (C): CA 55.526 55.526 59.025 -3.499 RESID 14 (C): CB 47.597 47.597 25.488 22.109 RESID 14 (C): H 9.138 9.138 8.849 0.289 N HA C CA CB H RESID 6 (V): ----- -0.255 ----- 0.704 -0.777 -0.402 RESID 7 (C): ----- -0.000 ----- -2.274 20.273 0.363 RESID 8 (R): ----- -0.022 ----- -0.600 -0.560 -0.526 RESID 9 (R): ----- -0.161 ----- -0.219 -0.883 0.293 RESID 10 (G): ----- ----- ----- 0.479 ----- 0.363 RESID 11 (V): ----- 0.013 ----- 0.445 -0.048 0.072 RESID 12 (C): ----- 0.157 ----- -2.677 19.284 0.090 RESID 13 (R): ----- -0.040 ----- -0.629 -2.006 -0.561 RESID 14 (C): ----- 0.981 ----- -3.499 22.109 0.289 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 11 Average Difference: -0.139 +/- 0.357 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.747 ppm Count: 10 Average Difference: 1.032 +/- 1.485 ppm DATA CS_STAT_INFO CB RMS: 13.698 ppm Count: 9 Average Difference: -8.630 +/- 11.282 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 10 Average Difference: -0.053 +/- 0.404 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.270 0.262 RESID 5 (C): CA 55.481 55.481 57.577 -2.096 RESID 5 (C): CB 48.134 48.134 28.330 19.804 RESID 5 (C): H 9.120 9.120 8.481 0.639 RESID 6 (V): HA 4.325 4.325 4.403 -0.078 RESID 6 (V): CA 61.727 61.727 61.344 0.383 RESID 6 (V): CB 35.451 35.451 35.645 -0.194 RESID 6 (V): H 8.677 8.677 9.145 -0.468 RESID 7 (C): HA 5.592 5.592 5.500 0.092 RESID 7 (C): CA 55.361 55.361 57.729 -2.368 RESID 7 (C): CB 48.167 48.167 28.590 19.577 RESID 7 (C): H 9.146 9.146 8.788 0.358 RESID 8 (R): HA 4.516 4.516 4.492 0.024 RESID 8 (R): CA 55.523 55.523 56.006 -0.483 RESID 8 (R): CB 32.786 32.786 32.911 -0.125 RESID 8 (R): H 8.689 8.689 9.068 -0.379 RESID 9 (R): HA 3.915 3.915 4.030 -0.115 RESID 9 (R): CA 56.921 56.921 57.502 -0.581 RESID 9 (R): CB 28.128 28.128 28.936 -0.807 RESID 9 (R): H 9.577 9.577 9.225 0.352 RESID 10 (G): CA 45.228 45.228 44.779 0.449 RESID 10 (G): H 8.683 8.683 8.169 0.514 RESID 11 (V): HA 4.277 4.277 4.613 -0.336 RESID 11 (V): CA 61.819 61.819 59.630 2.188 RESID 11 (V): CB 33.352 33.352 34.044 -0.692 RESID 11 (V): H 7.809 7.809 7.803 0.006 RESID 12 (C): HA 5.429 5.429 5.376 0.053 RESID 12 (C): CA 55.373 55.373 58.339 -2.966 RESID 12 (C): CB 46.895 46.895 28.567 18.328 RESID 12 (C): H 9.112 9.112 8.698 0.414 RESID 13 (R): HA 4.670 4.670 4.754 -0.084 RESID 13 (R): CA 55.079 55.079 54.078 1.002 RESID 13 (R): CB 32.285 32.285 32.414 -0.129 RESID 13 (R): H 8.718 8.718 9.333 -0.615 RESID 14 (C): HA 5.559 5.559 4.824 0.735 RESID 14 (C): CA 55.526 55.526 58.669 -3.143 RESID 14 (C): CB 47.597 47.597 25.957 21.640 RESID 14 (C): H 9.138 9.138 8.938 0.200 N HA C CA CB H RESID 6 (V): ----- -0.078 ----- 0.383 -0.194 -0.468 RESID 7 (C): ----- 0.092 ----- -2.368 19.577 0.358 RESID 8 (R): ----- 0.024 ----- -0.483 -0.125 -0.379 RESID 9 (R): ----- -0.115 ----- -0.581 -0.807 0.352 RESID 10 (G): ----- ----- ----- 0.449 ----- 0.514 RESID 11 (V): ----- -0.336 ----- 2.188 -0.692 0.006 RESID 12 (C): ----- 0.053 ----- -2.966 18.328 0.414 RESID 13 (R): ----- -0.084 ----- 1.002 -0.129 -0.615 RESID 14 (C): ----- 0.735 ----- -3.143 21.640 0.200 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 11 Average Difference: -0.095 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.881 ppm Count: 10 Average Difference: 0.762 +/- 1.813 ppm DATA CS_STAT_INFO CB RMS: 13.254 ppm Count: 9 Average Difference: -8.600 +/- 10.696 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 10 Average Difference: -0.102 +/- 0.444 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.048 0.484 RESID 5 (C): CA 55.481 55.481 57.606 -2.125 RESID 5 (C): CB 48.134 48.134 29.377 18.757 RESID 5 (C): H 9.120 9.120 8.531 0.589 RESID 6 (V): HA 4.325 4.325 4.355 -0.030 RESID 6 (V): CA 61.727 61.727 61.316 0.411 RESID 6 (V): CB 35.451 35.451 32.458 2.993 RESID 6 (V): H 8.677 8.677 9.158 -0.481 RESID 7 (C): HA 5.592 5.592 5.596 -0.004 RESID 7 (C): CA 55.361 55.361 57.663 -2.302 RESID 7 (C): CB 48.167 48.167 29.548 18.619 RESID 7 (C): H 9.146 9.146 8.949 0.197 RESID 8 (R): HA 4.516 4.516 4.633 -0.117 RESID 8 (R): CA 55.523 55.523 55.461 0.062 RESID 8 (R): CB 32.786 32.786 32.266 0.520 RESID 8 (R): H 8.689 8.689 9.145 -0.456 RESID 9 (R): HA 3.915 3.915 4.023 -0.108 RESID 9 (R): CA 56.921 56.921 57.304 -0.383 RESID 9 (R): CB 28.128 28.128 28.570 -0.442 RESID 9 (R): H 9.577 9.577 9.279 0.298 RESID 10 (G): CA 45.228 45.228 44.775 0.453 RESID 10 (G): H 8.683 8.683 8.164 0.519 RESID 11 (V): HA 4.277 4.277 4.473 -0.196 RESID 11 (V): CA 61.819 61.819 60.956 0.863 RESID 11 (V): CB 33.352 33.352 34.811 -1.459 RESID 11 (V): H 7.809 7.809 7.664 0.145 RESID 12 (C): HA 5.429 5.429 5.535 -0.106 RESID 12 (C): CA 55.373 55.373 57.665 -2.292 RESID 12 (C): CB 46.895 46.895 30.077 16.818 RESID 12 (C): H 9.112 9.112 8.646 0.466 RESID 13 (R): HA 4.670 4.670 4.746 -0.076 RESID 13 (R): CA 55.079 55.079 55.530 -0.451 RESID 13 (R): CB 32.285 32.285 33.958 -1.673 RESID 13 (R): H 8.718 8.718 9.074 -0.356 RESID 14 (C): HA 5.559 5.559 4.904 0.655 RESID 14 (C): CA 55.526 55.526 58.740 -3.214 RESID 14 (C): CB 47.597 47.597 25.748 21.849 RESID 14 (C): H 9.138 9.138 8.907 0.231 N HA C CA CB H RESID 6 (V): ----- -0.030 ----- 0.411 2.993 -0.481 RESID 7 (C): ----- -0.004 ----- -2.302 18.619 0.197 RESID 8 (R): ----- -0.117 ----- 0.062 0.520 -0.456 RESID 9 (R): ----- -0.108 ----- -0.383 -0.442 0.298 RESID 10 (G): ----- ----- ----- 0.453 ----- 0.519 RESID 11 (V): ----- -0.196 ----- 0.863 -1.459 0.145 RESID 12 (C): ----- -0.106 ----- -2.292 16.818 0.466 RESID 13 (R): ----- -0.076 ----- -0.451 -1.673 -0.356 RESID 14 (C): ----- 0.655 ----- -3.214 21.849 0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 11 Average Difference: -0.096 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.639 ppm Count: 10 Average Difference: 0.898 +/- 1.446 ppm DATA CS_STAT_INFO CB RMS: 12.794 ppm Count: 9 Average Difference: -8.442 +/- 10.196 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 10 Average Difference: -0.115 +/- 0.404 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 4.817 0.715 RESID 5 (C): CA 55.481 55.481 58.090 -2.609 RESID 5 (C): CB 48.134 48.134 28.464 19.670 RESID 5 (C): H 9.120 9.120 8.687 0.433 RESID 6 (V): HA 4.325 4.325 4.463 -0.138 RESID 6 (V): CA 61.727 61.727 61.218 0.509 RESID 6 (V): CB 35.451 35.451 33.901 1.550 RESID 6 (V): H 8.677 8.677 9.179 -0.502 RESID 7 (C): HA 5.592 5.592 5.315 0.277 RESID 7 (C): CA 55.361 55.361 57.873 -2.512 RESID 7 (C): CB 48.167 48.167 29.002 19.166 RESID 7 (C): H 9.146 9.146 8.839 0.307 RESID 8 (R): HA 4.516 4.516 4.468 0.048 RESID 8 (R): CA 55.523 55.523 55.265 0.258 RESID 8 (R): CB 32.786 32.786 32.075 0.711 RESID 8 (R): H 8.689 8.689 8.894 -0.205 RESID 9 (R): HA 3.915 3.915 4.080 -0.165 RESID 9 (R): CA 56.921 56.921 57.012 -0.091 RESID 9 (R): CB 28.128 28.128 28.403 -0.275 RESID 9 (R): H 9.577 9.577 9.177 0.400 RESID 10 (G): CA 45.228 45.228 44.947 0.281 RESID 10 (G): H 8.683 8.683 8.268 0.415 RESID 11 (V): HA 4.277 4.277 4.347 -0.070 RESID 11 (V): CA 61.819 61.819 60.765 1.054 RESID 11 (V): CB 33.352 33.352 35.171 -1.819 RESID 11 (V): H 7.809 7.809 7.601 0.208 RESID 12 (C): HA 5.429 5.429 5.133 0.296 RESID 12 (C): CA 55.373 55.373 58.215 -2.842 RESID 12 (C): CB 46.895 46.895 27.915 18.980 RESID 12 (C): H 9.112 9.112 8.824 0.288 RESID 13 (R): HA 4.670 4.670 4.741 -0.071 RESID 13 (R): CA 55.079 55.079 55.495 -0.416 RESID 13 (R): CB 32.285 32.285 33.755 -1.470 RESID 13 (R): H 8.718 8.718 9.139 -0.421 RESID 14 (C): HA 5.559 5.559 4.930 0.629 RESID 14 (C): CA 55.526 55.526 58.794 -3.268 RESID 14 (C): CB 47.597 47.597 26.198 21.399 RESID 14 (C): H 9.138 9.138 8.845 0.293 N HA C CA CB H RESID 6 (V): ----- -0.138 ----- 0.509 1.550 -0.502 RESID 7 (C): ----- 0.277 ----- -2.512 19.166 0.307 RESID 8 (R): ----- 0.048 ----- 0.258 0.711 -0.205 RESID 9 (R): ----- -0.165 ----- -0.091 -0.275 0.400 RESID 10 (G): ----- ----- ----- 0.281 ----- 0.415 RESID 11 (V): ----- -0.070 ----- 1.054 -1.819 0.208 RESID 12 (C): ----- 0.296 ----- -2.842 18.980 0.288 RESID 13 (R): ----- -0.071 ----- -0.416 -1.470 -0.421 RESID 14 (C): ----- 0.629 ----- -3.268 21.399 0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.367 ppm Count: 11 Average Difference: -0.194 +/- 0.326 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.832 ppm Count: 10 Average Difference: 0.964 +/- 1.643 ppm DATA CS_STAT_INFO CB RMS: 13.253 ppm Count: 9 Average Difference: -8.657 +/- 10.644 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 10 Average Difference: -0.121 +/- 0.357 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.331 0.201 RESID 5 (C): CA 55.481 55.481 57.442 -1.961 RESID 5 (C): CB 48.134 48.134 28.918 19.216 RESID 5 (C): H 9.120 9.120 8.625 0.495 RESID 6 (V): HA 4.325 4.325 4.569 -0.244 RESID 6 (V): CA 61.727 61.727 60.794 0.933 RESID 6 (V): CB 35.451 35.451 35.690 -0.239 RESID 6 (V): H 8.677 8.677 9.170 -0.493 RESID 7 (C): HA 5.592 5.592 5.396 0.196 RESID 7 (C): CA 55.361 55.361 57.525 -2.164 RESID 7 (C): CB 48.167 48.167 28.706 19.461 RESID 7 (C): H 9.146 9.146 8.555 0.591 RESID 8 (R): HA 4.516 4.516 4.563 -0.047 RESID 8 (R): CA 55.523 55.523 55.661 -0.138 RESID 8 (R): CB 32.786 32.786 32.635 0.151 RESID 8 (R): H 8.689 8.689 9.189 -0.500 RESID 9 (R): HA 3.915 3.915 4.058 -0.143 RESID 9 (R): CA 56.921 56.921 56.872 0.049 RESID 9 (R): CB 28.128 28.128 29.261 -1.133 RESID 9 (R): H 9.577 9.577 9.289 0.288 RESID 10 (G): CA 45.228 45.228 44.791 0.437 RESID 10 (G): H 8.683 8.683 8.156 0.527 RESID 11 (V): HA 4.277 4.277 4.335 -0.058 RESID 11 (V): CA 61.819 61.819 60.987 0.832 RESID 11 (V): CB 33.352 33.352 32.838 0.514 RESID 11 (V): H 7.809 7.809 7.765 0.044 RESID 12 (C): HA 5.429 5.429 5.199 0.230 RESID 12 (C): CA 55.373 55.373 58.288 -2.915 RESID 12 (C): CB 46.895 46.895 28.394 18.501 RESID 12 (C): H 9.112 9.112 8.965 0.147 RESID 13 (R): HA 4.670 4.670 4.749 -0.079 RESID 13 (R): CA 55.079 55.079 54.287 0.792 RESID 13 (R): CB 32.285 32.285 33.048 -0.763 RESID 13 (R): H 8.718 8.718 9.331 -0.613 RESID 14 (C): HA 5.559 5.559 4.915 0.644 RESID 14 (C): CA 55.526 55.526 58.924 -3.398 RESID 14 (C): CB 47.597 47.597 26.106 21.491 RESID 14 (C): H 9.138 9.138 8.923 0.215 N HA C CA CB H RESID 6 (V): ----- -0.244 ----- 0.933 -0.239 -0.493 RESID 7 (C): ----- 0.196 ----- -2.164 19.461 0.591 RESID 8 (R): ----- -0.047 ----- -0.138 0.151 -0.500 RESID 9 (R): ----- -0.143 ----- 0.049 -1.133 0.288 RESID 10 (G): ----- ----- ----- 0.437 ----- 0.527 RESID 11 (V): ----- -0.058 ----- 0.832 0.514 0.044 RESID 12 (C): ----- 0.230 ----- -2.915 18.501 0.147 RESID 13 (R): ----- -0.079 ----- 0.792 -0.763 -0.613 RESID 14 (C): ----- 0.644 ----- -3.398 21.491 0.215 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 11 Average Difference: -0.114 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.760 ppm Count: 10 Average Difference: 0.753 +/- 1.677 ppm DATA CS_STAT_INFO CB RMS: 13.142 ppm Count: 9 Average Difference: -8.578 +/- 10.560 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 10 Average Difference: -0.070 +/- 0.453 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.386 0.146 RESID 5 (C): CA 55.481 55.481 57.684 -2.204 RESID 5 (C): CB 48.134 48.134 28.146 19.988 RESID 5 (C): H 9.120 9.120 8.495 0.625 RESID 6 (V): HA 4.325 4.325 4.615 -0.290 RESID 6 (V): CA 61.727 61.727 60.701 1.026 RESID 6 (V): CB 35.451 35.451 35.982 -0.531 RESID 6 (V): H 8.677 8.677 9.224 -0.547 RESID 7 (C): HA 5.592 5.592 5.534 0.058 RESID 7 (C): CA 55.361 55.361 57.886 -2.525 RESID 7 (C): CB 48.167 48.167 28.072 20.095 RESID 7 (C): H 9.146 9.146 8.735 0.411 RESID 8 (R): HA 4.516 4.516 4.528 -0.012 RESID 8 (R): CA 55.523 55.523 54.909 0.614 RESID 8 (R): CB 32.786 32.786 32.376 0.410 RESID 8 (R): H 8.689 8.689 9.249 -0.560 RESID 9 (R): HA 3.915 3.915 4.021 -0.106 RESID 9 (R): CA 56.921 56.921 56.521 0.400 RESID 9 (R): CB 28.128 28.128 29.186 -1.058 RESID 9 (R): H 9.577 9.577 9.174 0.403 RESID 10 (G): CA 45.228 45.228 44.971 0.257 RESID 10 (G): H 8.683 8.683 8.269 0.414 RESID 11 (V): HA 4.277 4.277 4.302 -0.025 RESID 11 (V): CA 61.819 61.819 61.259 0.560 RESID 11 (V): CB 33.352 33.352 32.948 0.404 RESID 11 (V): H 7.809 7.809 7.619 0.190 RESID 12 (C): HA 5.429 5.429 5.225 0.204 RESID 12 (C): CA 55.373 55.373 58.211 -2.838 RESID 12 (C): CB 46.895 46.895 27.904 18.991 RESID 12 (C): H 9.112 9.112 8.934 0.178 RESID 13 (R): HA 4.670 4.670 4.746 -0.076 RESID 13 (R): CA 55.079 55.079 54.176 0.903 RESID 13 (R): CB 32.285 32.285 32.424 -0.139 RESID 13 (R): H 8.718 8.718 9.261 -0.543 RESID 14 (C): HA 5.559 5.559 4.973 0.586 RESID 14 (C): CA 55.526 55.526 58.598 -3.072 RESID 14 (C): CB 47.597 47.597 26.240 21.357 RESID 14 (C): H 9.138 9.138 8.899 0.239 N HA C CA CB H RESID 6 (V): ----- -0.290 ----- 1.026 -0.531 -0.547 RESID 7 (C): ----- 0.058 ----- -2.525 20.095 0.411 RESID 8 (R): ----- -0.012 ----- 0.614 0.410 -0.560 RESID 9 (R): ----- -0.106 ----- 0.400 -1.058 0.403 RESID 10 (G): ----- ----- ----- 0.257 ----- 0.414 RESID 11 (V): ----- -0.025 ----- 0.560 0.404 0.190 RESID 12 (C): ----- 0.204 ----- -2.838 18.991 0.178 RESID 13 (R): ----- -0.076 ----- 0.903 -0.139 -0.543 RESID 14 (C): ----- 0.586 ----- -3.072 21.357 0.239 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 11 Average Difference: -0.099 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.775 ppm Count: 10 Average Difference: 0.688 +/- 1.725 ppm DATA CS_STAT_INFO CB RMS: 13.424 ppm Count: 9 Average Difference: -8.835 +/- 10.720 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 10 Average Difference: -0.081 +/- 0.455 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.366 0.166 RESID 5 (C): CA 55.481 55.481 57.710 -2.229 RESID 5 (C): CB 48.134 48.134 28.176 19.958 RESID 5 (C): H 9.120 9.120 8.530 0.590 RESID 6 (V): HA 4.325 4.325 4.519 -0.194 RESID 6 (V): CA 61.727 61.727 61.248 0.479 RESID 6 (V): CB 35.451 35.451 36.441 -0.991 RESID 6 (V): H 8.677 8.677 9.127 -0.450 RESID 7 (C): HA 5.592 5.592 5.538 0.054 RESID 7 (C): CA 55.361 55.361 57.738 -2.377 RESID 7 (C): CB 48.167 48.167 27.894 20.273 RESID 7 (C): H 9.146 9.146 8.781 0.365 RESID 8 (R): HA 4.516 4.516 4.502 0.014 RESID 8 (R): CA 55.523 55.523 56.248 -0.725 RESID 8 (R): CB 32.786 32.786 33.417 -0.631 RESID 8 (R): H 8.689 8.689 9.237 -0.548 RESID 9 (R): HA 3.915 3.915 4.053 -0.138 RESID 9 (R): CA 56.921 56.921 56.598 0.323 RESID 9 (R): CB 28.128 28.128 28.749 -0.621 RESID 9 (R): H 9.577 9.577 9.144 0.433 RESID 10 (G): CA 45.228 45.228 44.744 0.484 RESID 10 (G): H 8.683 8.683 8.207 0.476 RESID 11 (V): HA 4.277 4.277 4.467 -0.190 RESID 11 (V): CA 61.819 61.819 60.954 0.865 RESID 11 (V): CB 33.352 33.352 34.797 -1.445 RESID 11 (V): H 7.809 7.809 7.630 0.179 RESID 12 (C): HA 5.429 5.429 5.419 0.010 RESID 12 (C): CA 55.373 55.373 57.780 -2.407 RESID 12 (C): CB 46.895 46.895 29.009 17.886 RESID 12 (C): H 9.112 9.112 8.714 0.398 RESID 13 (R): HA 4.670 4.670 4.785 -0.115 RESID 13 (R): CA 55.079 55.079 55.262 -0.183 RESID 13 (R): CB 32.285 32.285 33.956 -1.671 RESID 13 (R): H 8.718 8.718 9.319 -0.601 RESID 14 (C): HA 5.559 5.559 5.020 0.539 RESID 14 (C): CA 55.526 55.526 58.760 -3.234 RESID 14 (C): CB 47.597 47.597 25.873 21.724 RESID 14 (C): H 9.138 9.138 8.874 0.264 N HA C CA CB H RESID 6 (V): ----- -0.194 ----- 0.479 -0.991 -0.450 RESID 7 (C): ----- 0.054 ----- -2.377 20.273 0.365 RESID 8 (R): ----- 0.014 ----- -0.725 -0.631 -0.548 RESID 9 (R): ----- -0.138 ----- 0.323 -0.621 0.433 RESID 10 (G): ----- ----- ----- 0.484 ----- 0.476 RESID 11 (V): ----- -0.190 ----- 0.865 -1.445 0.179 RESID 12 (C): ----- 0.010 ----- -2.407 17.886 0.398 RESID 13 (R): ----- -0.115 ----- -0.183 -1.671 -0.601 RESID 14 (C): ----- 0.539 ----- -3.234 21.724 0.264 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 11 Average Difference: -0.068 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.695 ppm Count: 10 Average Difference: 0.900 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 13.366 ppm Count: 9 Average Difference: -8.276 +/- 11.132 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 10 Average Difference: -0.111 +/- 0.459 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.244 0.288 RESID 5 (C): CA 55.481 55.481 57.691 -2.210 RESID 5 (C): CB 48.134 48.134 28.665 19.469 RESID 5 (C): H 9.120 9.120 8.660 0.460 RESID 6 (V): HA 4.325 4.325 4.408 -0.083 RESID 6 (V): CA 61.727 61.727 60.999 0.728 RESID 6 (V): CB 35.451 35.451 35.438 0.013 RESID 6 (V): H 8.677 8.677 9.065 -0.388 RESID 7 (C): HA 5.592 5.592 5.560 0.032 RESID 7 (C): CA 55.361 55.361 57.171 -1.810 RESID 7 (C): CB 48.167 48.167 28.041 20.126 RESID 7 (C): H 9.146 9.146 8.696 0.450 RESID 8 (R): HA 4.516 4.516 4.621 -0.105 RESID 8 (R): CA 55.523 55.523 55.101 0.422 RESID 8 (R): CB 32.786 32.786 32.400 0.386 RESID 8 (R): H 8.689 8.689 9.154 -0.465 RESID 9 (R): HA 3.915 3.915 4.026 -0.111 RESID 9 (R): CA 56.921 56.921 57.266 -0.345 RESID 9 (R): CB 28.128 28.128 28.520 -0.392 RESID 9 (R): H 9.577 9.577 9.291 0.286 RESID 10 (G): CA 45.228 45.228 44.919 0.309 RESID 10 (G): H 8.683 8.683 8.192 0.491 RESID 11 (V): HA 4.277 4.277 4.307 -0.030 RESID 11 (V): CA 61.819 61.819 60.897 0.922 RESID 11 (V): CB 33.352 33.352 32.686 0.666 RESID 11 (V): H 7.809 7.809 7.766 0.043 RESID 12 (C): HA 5.429 5.429 4.912 0.517 RESID 12 (C): CA 55.373 55.373 58.563 -3.190 RESID 12 (C): CB 46.895 46.895 26.947 19.948 RESID 12 (C): H 9.112 9.112 9.072 0.040 RESID 13 (R): HA 4.670 4.670 4.750 -0.080 RESID 13 (R): CA 55.079 55.079 54.898 0.181 RESID 13 (R): CB 32.285 32.285 33.107 -0.822 RESID 13 (R): H 8.718 8.718 9.238 -0.520 RESID 14 (C): HA 5.559 5.559 4.884 0.675 RESID 14 (C): CA 55.526 55.526 58.699 -3.173 RESID 14 (C): CB 47.597 47.597 26.165 21.432 RESID 14 (C): H 9.138 9.138 8.895 0.243 N HA C CA CB H RESID 6 (V): ----- -0.083 ----- 0.728 0.013 -0.388 RESID 7 (C): ----- 0.032 ----- -1.810 20.126 0.450 RESID 8 (R): ----- -0.105 ----- 0.422 0.386 -0.465 RESID 9 (R): ----- -0.111 ----- -0.345 -0.392 0.286 RESID 10 (G): ----- ----- ----- 0.309 ----- 0.491 RESID 11 (V): ----- -0.030 ----- 0.922 0.666 0.043 RESID 12 (C): ----- 0.517 ----- -3.190 19.948 0.040 RESID 13 (R): ----- -0.080 ----- 0.181 -0.822 -0.520 RESID 14 (C): ----- 0.675 ----- -3.173 21.432 0.243 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 11 Average Difference: -0.153 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.738 ppm Count: 10 Average Difference: 0.817 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 13.511 ppm Count: 9 Average Difference: -8.981 +/- 10.706 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 10 Average Difference: -0.064 +/- 0.394 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.268 0.264 RESID 5 (C): CA 55.481 55.481 57.518 -2.037 RESID 5 (C): CB 48.134 48.134 28.258 19.877 RESID 5 (C): H 9.120 9.120 8.537 0.583 RESID 6 (V): HA 4.325 4.325 4.391 -0.066 RESID 6 (V): CA 61.727 61.727 61.278 0.449 RESID 6 (V): CB 35.451 35.451 34.333 1.119 RESID 6 (V): H 8.677 8.677 9.233 -0.556 RESID 7 (C): HA 5.592 5.592 5.433 0.159 RESID 7 (C): CA 55.361 55.361 57.807 -2.446 RESID 7 (C): CB 48.167 48.167 27.630 20.538 RESID 7 (C): H 9.146 9.146 8.943 0.203 RESID 8 (R): HA 4.516 4.516 4.491 0.025 RESID 8 (R): CA 55.523 55.523 56.168 -0.645 RESID 8 (R): CB 32.786 32.786 33.025 -0.239 RESID 8 (R): H 8.689 8.689 9.196 -0.507 RESID 9 (R): HA 3.915 3.915 4.067 -0.152 RESID 9 (R): CA 56.921 56.921 56.394 0.527 RESID 9 (R): CB 28.128 28.128 28.535 -0.407 RESID 9 (R): H 9.577 9.577 9.166 0.411 RESID 10 (G): CA 45.228 45.228 45.019 0.209 RESID 10 (G): H 8.683 8.683 8.239 0.444 RESID 11 (V): HA 4.277 4.277 4.303 -0.026 RESID 11 (V): CA 61.819 61.819 61.751 0.068 RESID 11 (V): CB 33.352 33.352 33.010 0.342 RESID 11 (V): H 7.809 7.809 7.529 0.280 RESID 12 (C): HA 5.429 5.429 5.078 0.351 RESID 12 (C): CA 55.373 55.373 58.334 -2.961 RESID 12 (C): CB 46.895 46.895 26.790 20.105 RESID 12 (C): H 9.112 9.112 9.066 0.046 RESID 13 (R): HA 4.670 4.670 4.767 -0.097 RESID 13 (R): CA 55.079 55.079 54.886 0.193 RESID 13 (R): CB 32.285 32.285 33.331 -1.046 RESID 13 (R): H 8.718 8.718 9.224 -0.506 RESID 14 (C): HA 5.559 5.559 4.861 0.698 RESID 14 (C): CA 55.526 55.526 58.609 -3.083 RESID 14 (C): CB 47.597 47.597 25.881 21.716 RESID 14 (C): H 9.138 9.138 8.907 0.231 N HA C CA CB H RESID 6 (V): ----- -0.066 ----- 0.449 1.119 -0.556 RESID 7 (C): ----- 0.159 ----- -2.446 20.538 0.203 RESID 8 (R): ----- 0.025 ----- -0.645 -0.239 -0.507 RESID 9 (R): ----- -0.152 ----- 0.527 -0.407 0.411 RESID 10 (G): ----- ----- ----- 0.209 ----- 0.444 RESID 11 (V): ----- -0.026 ----- 0.068 0.342 0.280 RESID 12 (C): ----- 0.351 ----- -2.961 20.105 0.046 RESID 13 (R): ----- -0.097 ----- 0.193 -1.046 -0.506 RESID 14 (C): ----- 0.698 ----- -3.083 21.716 0.231 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 11 Average Difference: -0.166 +/- 0.288 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.714 ppm Count: 10 Average Difference: 0.973 +/- 1.488 ppm DATA CS_STAT_INFO CB RMS: 13.725 ppm Count: 9 Average Difference: -9.112 +/- 10.887 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 10 Average Difference: -0.063 +/- 0.430 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.168 0.364 RESID 5 (C): CA 55.481 55.481 57.597 -2.116 RESID 5 (C): CB 48.134 48.134 28.788 19.346 RESID 5 (C): H 9.120 9.120 8.500 0.620 RESID 6 (V): HA 4.325 4.325 4.422 -0.097 RESID 6 (V): CA 61.727 61.727 61.016 0.711 RESID 6 (V): CB 35.451 35.451 34.555 0.896 RESID 6 (V): H 8.677 8.677 9.212 -0.535 RESID 7 (C): HA 5.592 5.592 5.434 0.158 RESID 7 (C): CA 55.361 55.361 57.954 -2.593 RESID 7 (C): CB 48.167 48.167 28.215 19.952 RESID 7 (C): H 9.146 9.146 8.886 0.260 RESID 8 (R): HA 4.516 4.516 4.520 -0.004 RESID 8 (R): CA 55.523 55.523 56.170 -0.647 RESID 8 (R): CB 32.786 32.786 33.385 -0.599 RESID 8 (R): H 8.689 8.689 9.304 -0.615 RESID 9 (R): HA 3.915 3.915 4.050 -0.135 RESID 9 (R): CA 56.921 56.921 56.656 0.265 RESID 9 (R): CB 28.128 28.128 28.817 -0.689 RESID 9 (R): H 9.577 9.577 9.170 0.407 RESID 10 (G): CA 45.228 45.228 44.621 0.607 RESID 10 (G): H 8.683 8.683 8.131 0.552 RESID 11 (V): HA 4.277 4.277 4.497 -0.220 RESID 11 (V): CA 61.819 61.819 60.924 0.895 RESID 11 (V): CB 33.352 33.352 35.038 -1.686 RESID 11 (V): H 7.809 7.809 7.664 0.145 RESID 12 (C): HA 5.429 5.429 5.291 0.138 RESID 12 (C): CA 55.373 55.373 57.514 -2.141 RESID 12 (C): CB 46.895 46.895 27.364 19.531 RESID 12 (C): H 9.112 9.112 8.617 0.495 RESID 13 (R): HA 4.670 4.670 4.744 -0.074 RESID 13 (R): CA 55.079 55.079 54.879 0.200 RESID 13 (R): CB 32.285 32.285 32.398 -0.113 RESID 13 (R): H 8.718 8.718 9.266 -0.548 RESID 14 (C): HA 5.559 5.559 4.616 0.943 RESID 14 (C): CA 55.526 55.526 59.298 -3.772 RESID 14 (C): CB 47.597 47.597 25.840 21.758 RESID 14 (C): H 9.138 9.138 8.921 0.217 N HA C CA CB H RESID 6 (V): ----- -0.097 ----- 0.711 0.896 -0.535 RESID 7 (C): ----- 0.158 ----- -2.593 19.952 0.260 RESID 8 (R): ----- -0.004 ----- -0.647 -0.599 -0.615 RESID 9 (R): ----- -0.135 ----- 0.265 -0.689 0.407 RESID 10 (G): ----- ----- ----- 0.607 ----- 0.552 RESID 11 (V): ----- -0.220 ----- 0.895 -1.686 0.145 RESID 12 (C): ----- 0.138 ----- -2.141 19.531 0.495 RESID 13 (R): ----- -0.074 ----- 0.200 -0.113 -0.548 RESID 14 (C): ----- 0.943 ----- -3.772 21.758 0.217 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 11 Average Difference: -0.148 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.795 ppm Count: 10 Average Difference: 0.859 +/- 1.661 ppm DATA CS_STAT_INFO CB RMS: 13.465 ppm Count: 9 Average Difference: -8.711 +/- 10.891 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 10 Average Difference: -0.100 +/- 0.483 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.285 0.247 RESID 5 (C): CA 55.481 55.481 57.909 -2.428 RESID 5 (C): CB 48.134 48.134 27.905 20.229 RESID 5 (C): H 9.120 9.120 8.565 0.555 RESID 6 (V): HA 4.325 4.325 4.540 -0.215 RESID 6 (V): CA 61.727 61.727 60.759 0.968 RESID 6 (V): CB 35.451 35.451 35.879 -0.428 RESID 6 (V): H 8.677 8.677 9.267 -0.590 RESID 7 (C): HA 5.592 5.592 5.425 0.167 RESID 7 (C): CA 55.361 55.361 57.656 -2.295 RESID 7 (C): CB 48.167 48.167 29.375 18.792 RESID 7 (C): H 9.146 9.146 8.768 0.378 RESID 8 (R): HA 4.516 4.516 4.650 -0.134 RESID 8 (R): CA 55.523 55.523 55.275 0.248 RESID 8 (R): CB 32.786 32.786 32.078 0.708 RESID 8 (R): H 8.689 8.689 9.190 -0.501 RESID 9 (R): HA 3.915 3.915 4.008 -0.093 RESID 9 (R): CA 56.921 56.921 56.581 0.340 RESID 9 (R): CB 28.128 28.128 28.611 -0.483 RESID 9 (R): H 9.577 9.577 9.233 0.344 RESID 10 (G): CA 45.228 45.228 44.776 0.452 RESID 10 (G): H 8.683 8.683 8.040 0.643 RESID 11 (V): HA 4.277 4.277 4.314 -0.037 RESID 11 (V): CA 61.819 61.819 62.097 -0.278 RESID 11 (V): CB 33.352 33.352 32.608 0.744 RESID 11 (V): H 7.809 7.809 7.807 0.002 RESID 12 (C): HA 5.429 5.429 5.476 -0.047 RESID 12 (C): CA 55.373 55.373 57.295 -1.922 RESID 12 (C): CB 46.895 46.895 30.734 16.161 RESID 12 (C): H 9.112 9.112 8.807 0.305 RESID 13 (R): HA 4.670 4.670 4.733 -0.063 RESID 13 (R): CA 55.079 55.079 55.649 -0.570 RESID 13 (R): CB 32.285 32.285 33.463 -1.178 RESID 13 (R): H 8.718 8.718 9.244 -0.526 RESID 14 (C): HA 5.559 5.559 5.174 0.385 RESID 14 (C): CA 55.526 55.526 58.155 -2.629 RESID 14 (C): CB 47.597 47.597 26.045 21.552 RESID 14 (C): H 9.138 9.138 8.797 0.341 N HA C CA CB H RESID 6 (V): ----- -0.215 ----- 0.968 -0.428 -0.590 RESID 7 (C): ----- 0.167 ----- -2.295 18.792 0.378 RESID 8 (R): ----- -0.134 ----- 0.248 0.708 -0.501 RESID 9 (R): ----- -0.093 ----- 0.340 -0.483 0.344 RESID 10 (G): ----- ----- ----- 0.452 ----- 0.643 RESID 11 (V): ----- -0.037 ----- -0.278 0.744 0.002 RESID 12 (C): ----- -0.047 ----- -1.922 16.161 0.305 RESID 13 (R): ----- -0.063 ----- -0.570 -1.178 -0.526 RESID 14 (C): ----- 0.385 ----- -2.629 21.552 0.341 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 11 Average Difference: -0.076 +/- 0.248 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 10 Average Difference: 0.811 +/- 1.370 ppm DATA CS_STAT_INFO CB RMS: 12.871 ppm Count: 9 Average Difference: -8.455 +/- 10.292 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 10 Average Difference: -0.095 +/- 0.469 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.232 0.300 RESID 5 (C): CA 55.481 55.481 57.583 -2.102 RESID 5 (C): CB 48.134 48.134 28.304 19.830 RESID 5 (C): H 9.120 9.120 8.506 0.614 RESID 6 (V): HA 4.325 4.325 4.374 -0.049 RESID 6 (V): CA 61.727 61.727 61.637 0.090 RESID 6 (V): CB 35.451 35.451 34.075 1.376 RESID 6 (V): H 8.677 8.677 9.209 -0.532 RESID 7 (C): HA 5.592 5.592 5.528 0.064 RESID 7 (C): CA 55.361 55.361 57.498 -2.138 RESID 7 (C): CB 48.167 48.167 29.729 18.438 RESID 7 (C): H 9.146 9.146 8.765 0.381 RESID 8 (R): HA 4.516 4.516 4.439 0.077 RESID 8 (R): CA 55.523 55.523 56.120 -0.597 RESID 8 (R): CB 32.786 32.786 32.715 0.071 RESID 8 (R): H 8.689 8.689 9.081 -0.392 RESID 9 (R): HA 3.915 3.915 4.055 -0.140 RESID 9 (R): CA 56.921 56.921 56.850 0.071 RESID 9 (R): CB 28.128 28.128 28.344 -0.216 RESID 9 (R): H 9.577 9.577 9.114 0.463 RESID 10 (G): CA 45.228 45.228 44.806 0.422 RESID 10 (G): H 8.683 8.683 8.382 0.301 RESID 11 (V): HA 4.277 4.277 4.668 -0.391 RESID 11 (V): CA 61.819 61.819 59.880 1.939 RESID 11 (V): CB 33.352 33.352 34.816 -1.464 RESID 11 (V): H 7.809 7.809 7.637 0.172 RESID 12 (C): HA 5.429 5.429 5.406 0.023 RESID 12 (C): CA 55.373 55.373 58.179 -2.806 RESID 12 (C): CB 46.895 46.895 29.254 17.641 RESID 12 (C): H 9.112 9.112 8.550 0.562 RESID 13 (R): HA 4.670 4.670 4.792 -0.122 RESID 13 (R): CA 55.079 55.079 54.857 0.222 RESID 13 (R): CB 32.285 32.285 32.968 -0.683 RESID 13 (R): H 8.718 8.718 9.215 -0.497 RESID 14 (C): HA 5.559 5.559 4.762 0.797 RESID 14 (C): CA 55.526 55.526 58.767 -3.241 RESID 14 (C): CB 47.597 47.597 25.667 21.930 RESID 14 (C): H 9.138 9.138 8.921 0.217 N HA C CA CB H RESID 6 (V): ----- -0.049 ----- 0.090 1.376 -0.532 RESID 7 (C): ----- 0.064 ----- -2.138 18.438 0.381 RESID 8 (R): ----- 0.077 ----- -0.597 0.071 -0.392 RESID 9 (R): ----- -0.140 ----- 0.071 -0.216 0.463 RESID 10 (G): ----- ----- ----- 0.422 ----- 0.301 RESID 11 (V): ----- -0.391 ----- 1.939 -1.464 0.172 RESID 12 (C): ----- 0.023 ----- -2.806 17.641 0.562 RESID 13 (R): ----- -0.122 ----- 0.222 -0.683 -0.497 RESID 14 (C): ----- 0.797 ----- -3.241 21.930 0.217 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 11 Average Difference: -0.109 +/- 0.341 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.781 ppm Count: 10 Average Difference: 0.814 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 13.038 ppm Count: 9 Average Difference: -8.547 +/- 10.443 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 10 Average Difference: -0.129 +/- 0.439 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.219 0.313 RESID 5 (C): CA 55.481 55.481 57.593 -2.112 RESID 5 (C): CB 48.134 48.134 28.236 19.898 RESID 5 (C): H 9.120 9.120 8.608 0.512 RESID 6 (V): HA 4.325 4.325 4.436 -0.111 RESID 6 (V): CA 61.727 61.727 61.317 0.410 RESID 6 (V): CB 35.451 35.451 35.633 -0.182 RESID 6 (V): H 8.677 8.677 9.134 -0.457 RESID 7 (C): HA 5.592 5.592 5.625 -0.033 RESID 7 (C): CA 55.361 55.361 57.756 -2.395 RESID 7 (C): CB 48.167 48.167 29.558 18.609 RESID 7 (C): H 9.146 9.146 8.867 0.279 RESID 8 (R): HA 4.516 4.516 4.668 -0.152 RESID 8 (R): CA 55.523 55.523 55.145 0.378 RESID 8 (R): CB 32.786 32.786 32.631 0.155 RESID 8 (R): H 8.689 8.689 9.304 -0.615 RESID 9 (R): HA 3.915 3.915 4.018 -0.103 RESID 9 (R): CA 56.921 56.921 56.589 0.332 RESID 9 (R): CB 28.128 28.128 28.947 -0.819 RESID 9 (R): H 9.577 9.577 9.285 0.292 RESID 10 (G): CA 45.228 45.228 44.828 0.400 RESID 10 (G): H 8.683 8.683 8.193 0.490 RESID 11 (V): HA 4.277 4.277 4.315 -0.038 RESID 11 (V): CA 61.819 61.819 61.319 0.500 RESID 11 (V): CB 33.352 33.352 34.141 -0.789 RESID 11 (V): H 7.809 7.809 7.788 0.021 RESID 12 (C): HA 5.429 5.429 5.456 -0.027 RESID 12 (C): CA 55.373 55.373 57.847 -2.474 RESID 12 (C): CB 46.895 46.895 30.134 16.761 RESID 12 (C): H 9.112 9.112 8.747 0.365 RESID 13 (R): HA 4.670 4.670 4.703 -0.033 RESID 13 (R): CA 55.079 55.079 54.781 0.298 RESID 13 (R): CB 32.285 32.285 32.945 -0.660 RESID 13 (R): H 8.718 8.718 9.346 -0.628 RESID 14 (C): HA 5.559 5.559 4.922 0.637 RESID 14 (C): CA 55.526 55.526 58.914 -3.388 RESID 14 (C): CB 47.597 47.597 26.168 21.429 RESID 14 (C): H 9.138 9.138 8.878 0.260 N HA C CA CB H RESID 6 (V): ----- -0.111 ----- 0.410 -0.182 -0.457 RESID 7 (C): ----- -0.033 ----- -2.395 18.609 0.279 RESID 8 (R): ----- -0.152 ----- 0.378 0.155 -0.615 RESID 9 (R): ----- -0.103 ----- 0.332 -0.819 0.292 RESID 10 (G): ----- ----- ----- 0.400 ----- 0.490 RESID 11 (V): ----- -0.038 ----- 0.500 -0.789 0.021 RESID 12 (C): ----- -0.027 ----- -2.474 16.761 0.365 RESID 13 (R): ----- -0.033 ----- 0.298 -0.660 -0.628 RESID 14 (C): ----- 0.637 ----- -3.388 21.429 0.260 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 11 Average Difference: -0.094 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.695 ppm Count: 10 Average Difference: 0.805 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 12.842 ppm Count: 9 Average Difference: -8.267 +/- 10.423 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 10 Average Difference: -0.052 +/- 0.450 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.327 0.205 RESID 5 (C): CA 55.481 55.481 57.565 -2.084 RESID 5 (C): CB 48.134 48.134 27.592 20.542 RESID 5 (C): H 9.120 9.120 8.583 0.537 RESID 6 (V): HA 4.325 4.325 4.440 -0.115 RESID 6 (V): CA 61.727 61.727 61.182 0.545 RESID 6 (V): CB 35.451 35.451 35.852 -0.401 RESID 6 (V): H 8.677 8.677 9.216 -0.539 RESID 7 (C): HA 5.592 5.592 5.573 0.019 RESID 7 (C): CA 55.361 55.361 57.804 -2.443 RESID 7 (C): CB 48.167 48.167 27.946 20.221 RESID 7 (C): H 9.146 9.146 8.814 0.332 RESID 8 (R): HA 4.516 4.516 4.439 0.077 RESID 8 (R): CA 55.523 55.523 56.094 -0.571 RESID 8 (R): CB 32.786 32.786 32.695 0.091 RESID 8 (R): H 8.689 8.689 8.984 -0.295 RESID 9 (R): HA 3.915 3.915 4.078 -0.163 RESID 9 (R): CA 56.921 56.921 57.326 -0.405 RESID 9 (R): CB 28.128 28.128 28.312 -0.184 RESID 9 (R): H 9.577 9.577 9.175 0.402 RESID 10 (G): CA 45.228 45.228 44.826 0.402 RESID 10 (G): H 8.683 8.683 8.271 0.412 RESID 11 (V): HA 4.277 4.277 4.684 -0.407 RESID 11 (V): CA 61.819 61.819 59.721 2.098 RESID 11 (V): CB 33.352 33.352 34.784 -1.432 RESID 11 (V): H 7.809 7.809 7.707 0.102 RESID 12 (C): HA 5.429 5.429 5.539 -0.110 RESID 12 (C): CA 55.373 55.373 58.016 -2.643 RESID 12 (C): CB 46.895 46.895 28.509 18.386 RESID 12 (C): H 9.112 9.112 8.433 0.679 RESID 13 (R): HA 4.670 4.670 4.787 -0.117 RESID 13 (R): CA 55.079 55.079 55.161 -0.082 RESID 13 (R): CB 32.285 32.285 34.398 -2.113 RESID 13 (R): H 8.718 8.718 9.290 -0.572 RESID 14 (C): HA 5.559 5.559 4.938 0.621 RESID 14 (C): CA 55.526 55.526 58.934 -3.408 RESID 14 (C): CB 47.597 47.597 25.581 22.016 RESID 14 (C): H 9.138 9.138 8.826 0.312 N HA C CA CB H RESID 6 (V): ----- -0.115 ----- 0.545 -0.401 -0.539 RESID 7 (C): ----- 0.019 ----- -2.443 20.221 0.332 RESID 8 (R): ----- 0.077 ----- -0.571 0.091 -0.295 RESID 9 (R): ----- -0.163 ----- -0.405 -0.184 0.402 RESID 10 (G): ----- ----- ----- 0.402 ----- 0.412 RESID 11 (V): ----- -0.407 ----- 2.098 -1.432 0.102 RESID 12 (C): ----- -0.110 ----- -2.643 18.386 0.679 RESID 13 (R): ----- -0.117 ----- -0.082 -2.113 -0.572 RESID 14 (C): ----- 0.621 ----- -3.408 22.016 0.312 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 11 Average Difference: -0.051 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.851 ppm Count: 10 Average Difference: 0.859 +/- 1.728 ppm DATA CS_STAT_INFO CB RMS: 13.582 ppm Count: 9 Average Difference: -8.569 +/- 11.177 ppm DATA CS_STAT_INFO HN RMS: 0.447 ppm Count: 10 Average Difference: -0.137 +/- 0.449 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (C): HA 5.532 5.532 5.381 0.151 RESID 5 (C): CA 55.481 55.481 57.459 -1.978 RESID 5 (C): CB 48.134 48.134 27.963 20.171 RESID 5 (C): H 9.120 9.120 8.714 0.406 RESID 6 (V): HA 4.325 4.325 4.595 -0.270 RESID 6 (V): CA 61.727 61.727 60.936 0.791 RESID 6 (V): CB 35.451 35.451 35.616 -0.165 RESID 6 (V): H 8.677 8.677 9.237 -0.560 RESID 7 (C): HA 5.592 5.592 5.529 0.063 RESID 7 (C): CA 55.361 55.361 57.741 -2.380 RESID 7 (C): CB 48.167 48.167 29.787 18.380 RESID 7 (C): H 9.146 9.146 8.479 0.667 RESID 8 (R): HA 4.516 4.516 4.552 -0.036 RESID 8 (R): CA 55.523 55.523 55.093 0.430 RESID 8 (R): CB 32.786 32.786 32.699 0.087 RESID 8 (R): H 8.689 8.689 9.253 -0.564 RESID 9 (R): HA 3.915 3.915 3.994 -0.079 RESID 9 (R): CA 56.921 56.921 56.662 0.259 RESID 9 (R): CB 28.128 28.128 29.159 -1.031 RESID 9 (R): H 9.577 9.577 9.191 0.386 RESID 10 (G): CA 45.228 45.228 44.934 0.293 RESID 10 (G): H 8.683 8.683 8.214 0.469 RESID 11 (V): HA 4.277 4.277 4.221 0.056 RESID 11 (V): CA 61.819 61.819 61.763 0.056 RESID 11 (V): CB 33.352 33.352 33.184 0.169 RESID 11 (V): H 7.809 7.809 7.741 0.068 RESID 12 (C): HA 5.429 5.429 5.340 0.089 RESID 12 (C): CA 55.373 55.373 57.826 -2.453 RESID 12 (C): CB 46.895 46.895 29.077 17.818 RESID 12 (C): H 9.112 9.112 8.978 0.134 RESID 13 (R): HA 4.670 4.670 4.816 -0.146 RESID 13 (R): CA 55.079 55.079 54.819 0.260 RESID 13 (R): CB 32.285 32.285 32.723 -0.438 RESID 13 (R): H 8.718 8.718 9.287 -0.569 RESID 14 (C): HA 5.559 5.559 4.916 0.643 RESID 14 (C): CA 55.526 55.526 58.542 -3.016 RESID 14 (C): CB 47.597 47.597 25.474 22.123 RESID 14 (C): H 9.138 9.138 8.859 0.279 N HA C CA CB H RESID 6 (V): ----- -0.270 ----- 0.791 -0.165 -0.560 RESID 7 (C): ----- 0.063 ----- -2.380 18.380 0.667 RESID 8 (R): ----- -0.036 ----- 0.430 0.087 -0.564 RESID 9 (R): ----- -0.079 ----- 0.259 -1.031 0.386 RESID 10 (G): ----- ----- ----- 0.293 ----- 0.469 RESID 11 (V): ----- 0.056 ----- 0.056 0.169 0.068 RESID 12 (C): ----- 0.089 ----- -2.453 17.818 0.134 RESID 13 (R): ----- -0.146 ----- 0.260 -0.438 -0.569 RESID 14 (C): ----- 0.643 ----- -3.016 22.123 0.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 11 Average Difference: -0.100 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.604 ppm Count: 10 Average Difference: 0.774 +/- 1.481 ppm DATA CS_STAT_INFO CB RMS: 13.136 ppm Count: 9 Average Difference: -8.568 +/- 10.561 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 10 Average Difference: -0.072 +/- 0.470 ppm