For BMRB entry 19177: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.871 0.099 RESID 2 (D): CA 51.923 51.923 53.322 -1.399 RESID 2 (D): CB 38.973 38.973 41.651 -2.678 RESID 2 (D): H 7.937 7.937 8.071 -0.134 RESID 3 (C): HA 5.385 5.385 5.240 0.145 RESID 3 (C): CA 55.799 55.799 57.813 -2.014 RESID 3 (C): CB 46.371 46.371 27.894 18.477 RESID 3 (C): H 8.868 8.868 8.825 0.043 RESID 4 (R): HA 4.672 4.672 4.741 -0.069 RESID 4 (R): CA 55.052 55.052 53.887 1.165 RESID 4 (R): CB 32.195 32.195 33.030 -0.835 RESID 4 (R): H 8.619 8.619 9.310 -0.691 RESID 5 (C): HA 5.482 5.482 5.158 0.324 RESID 5 (C): CA 55.522 55.522 57.866 -2.344 RESID 5 (C): CB 47.261 47.261 27.116 20.145 RESID 5 (C): H 9.041 9.041 8.742 0.299 RESID 6 (L): HA 4.678 4.678 4.875 -0.197 RESID 6 (L): CA 54.684 54.684 53.628 1.056 RESID 6 (L): CB 44.113 44.113 46.495 -2.382 RESID 6 (L): H 8.701 8.701 9.186 -0.485 RESID 7 (C): HA 5.453 5.453 5.216 0.237 RESID 7 (C): CA 55.342 55.342 57.866 -2.524 RESID 7 (C): CB 47.558 47.558 27.871 19.687 RESID 7 (C): H 9.050 9.050 8.541 0.509 RESID 8 (R): HA 4.528 4.528 4.524 0.004 RESID 8 (R): CA 55.593 55.593 54.361 1.232 RESID 8 (R): CB 32.226 32.226 30.429 1.797 RESID 8 (R): H 8.589 8.589 9.155 -0.566 RESID 9 (R): HA 3.931 3.931 4.030 -0.099 RESID 9 (R): CA 57.006 57.006 56.806 0.200 RESID 9 (R): CB 28.248 28.248 27.840 0.408 RESID 9 (R): H 9.392 9.392 9.303 0.089 RESID 10 (G): CA 45.322 45.322 44.678 0.644 RESID 10 (G): H 8.630 8.630 8.155 0.475 RESID 11 (D): HA 4.984 4.984 4.845 0.139 RESID 11 (D): CA 52.034 52.034 53.275 -1.241 RESID 11 (D): CB 39.254 39.254 41.395 -2.141 RESID 11 (D): H 7.920 7.920 7.818 0.102 RESID 12 (C): HA 5.378 5.378 5.067 0.311 RESID 12 (C): CA 55.664 55.664 58.394 -2.729 RESID 12 (C): CB 46.305 46.305 26.859 19.446 RESID 12 (C): H 8.880 8.880 8.717 0.163 RESID 13 (R): HA 4.689 4.689 4.705 -0.016 RESID 13 (R): CA 54.375 54.375 54.889 -0.513 RESID 13 (R): CB 31.976 31.976 33.857 -1.881 RESID 13 (R): H 8.714 8.714 9.152 -0.438 RESID 14 (C): HA 5.493 5.493 5.048 0.445 RESID 14 (C): CA 55.681 55.681 58.485 -2.804 RESID 14 (C): CB 47.761 47.761 26.863 20.898 RESID 14 (C): H 9.053 9.053 8.549 0.504 RESID 15 (I): HA 4.395 4.395 4.524 -0.129 RESID 15 (I): CA 60.346 60.346 59.646 0.700 RESID 15 (I): CB 40.268 40.268 41.907 -1.639 RESID 15 (I): H 8.778 8.778 8.972 -0.194 RESID 16 (C): HA 5.499 5.499 5.235 0.264 RESID 16 (C): CA 55.542 55.542 57.831 -2.289 RESID 16 (C): CB 47.634 47.634 28.343 19.291 RESID 16 (C): H 9.122 9.122 8.940 0.182 RESID 17 (T): HA 4.449 4.449 4.652 -0.203 RESID 17 (T): CA 61.182 61.182 61.513 -0.331 RESID 17 (T): CB 70.161 70.161 70.273 -0.112 RESID 17 (T): H 8.617 8.617 9.128 -0.511 N HA C CA CB H RESID 3 (C): ----- 0.145 ----- -2.014 18.477 0.043 RESID 4 (R): ----- -0.069 ----- 1.165 -0.835 -0.691 RESID 5 (C): ----- 0.324 ----- -2.344 20.145 0.299 RESID 6 (L): ----- -0.197 ----- 1.056 -2.382 -0.485 RESID 7 (C): ----- 0.237 ----- -2.524 19.687 0.509 RESID 8 (R): ----- 0.004 ----- 1.232 1.797 -0.566 RESID 9 (R): ----- -0.099 ----- 0.200 0.408 0.089 RESID 10 (G): ----- ----- ----- 0.644 ----- 0.475 RESID 11 (D): ----- 0.139 ----- -1.241 -2.141 0.102 RESID 12 (C): ----- 0.311 ----- -2.729 19.446 0.163 RESID 13 (R): ----- -0.016 ----- -0.513 -1.881 -0.438 RESID 14 (C): ----- 0.445 ----- -2.804 20.898 0.504 RESID 15 (I): ----- -0.129 ----- 0.700 -1.639 -0.194 RESID 16 (C): ----- 0.264 ----- -2.289 19.291 0.182 RESID 17 (T): ----- -0.203 ----- -0.331 -0.112 -0.511 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 17 Average Difference: -0.110 +/- 0.221 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: 1.682 ppm Count: 16 Average Difference: 0.825 +/- 1.514 ppm DATA CS_STAT_INFO CB RMS: 12.516 ppm Count: 15 Average Difference: -7.232 +/- 10.573 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 16 Average Difference: 0.041 +/- 0.402 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.867 0.103 RESID 2 (D): CA 51.923 51.923 53.435 -1.512 RESID 2 (D): CB 38.973 38.973 41.667 -2.695 RESID 2 (D): H 7.937 7.937 7.915 0.022 RESID 3 (C): HA 5.385 5.385 5.158 0.227 RESID 3 (C): CA 55.799 55.799 57.943 -2.144 RESID 3 (C): CB 46.371 46.371 27.650 18.721 RESID 3 (C): H 8.868 8.868 8.812 0.056 RESID 4 (R): HA 4.672 4.672 4.829 -0.157 RESID 4 (R): CA 55.052 55.052 54.568 0.484 RESID 4 (R): CB 32.195 32.195 32.447 -0.252 RESID 4 (R): H 8.619 8.619 9.337 -0.718 RESID 5 (C): HA 5.482 5.482 5.187 0.295 RESID 5 (C): CA 55.522 55.522 58.495 -2.973 RESID 5 (C): CB 47.261 47.261 27.274 19.987 RESID 5 (C): H 9.041 9.041 8.829 0.212 RESID 6 (L): HA 4.678 4.678 5.063 -0.385 RESID 6 (L): CA 54.684 54.684 53.386 1.298 RESID 6 (L): CB 44.113 44.113 45.466 -1.353 RESID 6 (L): H 8.701 8.701 9.211 -0.510 RESID 7 (C): HA 5.453 5.453 5.293 0.160 RESID 7 (C): CA 55.342 55.342 58.443 -3.101 RESID 7 (C): CB 47.558 47.558 27.931 19.627 RESID 7 (C): H 9.050 9.050 8.784 0.266 RESID 8 (R): HA 4.528 4.528 4.570 -0.042 RESID 8 (R): CA 55.593 55.593 54.984 0.609 RESID 8 (R): CB 32.226 32.226 32.487 -0.261 RESID 8 (R): H 8.589 8.589 9.189 -0.600 RESID 9 (R): HA 3.931 3.931 4.003 -0.072 RESID 9 (R): CA 57.006 57.006 56.832 0.174 RESID 9 (R): CB 28.248 28.248 28.841 -0.593 RESID 9 (R): H 9.392 9.392 9.209 0.183 RESID 10 (G): CA 45.322 45.322 44.736 0.586 RESID 10 (G): H 8.630 8.630 8.124 0.506 RESID 11 (D): HA 4.984 4.984 4.883 0.101 RESID 11 (D): CA 52.034 52.034 53.118 -1.084 RESID 11 (D): CB 39.254 39.254 42.221 -2.967 RESID 11 (D): H 7.920 7.920 7.810 0.110 RESID 12 (C): HA 5.378 5.378 5.204 0.174 RESID 12 (C): CA 55.664 55.664 58.127 -2.463 RESID 12 (C): CB 46.305 46.305 27.653 18.652 RESID 12 (C): H 8.880 8.880 8.976 -0.096 RESID 13 (R): HA 4.689 4.689 4.776 -0.087 RESID 13 (R): CA 54.375 54.375 55.599 -1.224 RESID 13 (R): CB 31.976 31.976 34.331 -2.355 RESID 13 (R): H 8.714 8.714 9.288 -0.574 RESID 14 (C): HA 5.493 5.493 5.295 0.198 RESID 14 (C): CA 55.681 55.681 57.600 -1.919 RESID 14 (C): CB 47.761 47.761 28.520 19.241 RESID 14 (C): H 9.053 9.053 8.680 0.373 RESID 15 (I): HA 4.395 4.395 4.677 -0.282 RESID 15 (I): CA 60.346 60.346 60.065 0.281 RESID 15 (I): CB 40.268 40.268 41.304 -1.036 RESID 15 (I): H 8.778 8.778 9.245 -0.467 RESID 16 (C): HA 5.499 5.499 5.377 0.122 RESID 16 (C): CA 55.542 55.542 57.505 -1.962 RESID 16 (C): CB 47.634 47.634 28.927 18.707 RESID 16 (C): H 9.122 9.122 8.556 0.566 RESID 17 (T): HA 4.449 4.449 4.601 -0.152 RESID 17 (T): CA 61.182 61.182 61.710 -0.528 RESID 17 (T): CB 70.161 70.161 70.985 -0.824 RESID 17 (T): H 8.617 8.617 9.197 -0.580 N HA C CA CB H RESID 3 (C): ----- 0.227 ----- -2.144 18.721 0.056 RESID 4 (R): ----- -0.157 ----- 0.484 -0.252 -0.718 RESID 5 (C): ----- 0.295 ----- -2.973 19.987 0.212 RESID 6 (L): ----- -0.385 ----- 1.298 -1.353 -0.510 RESID 7 (C): ----- 0.160 ----- -3.101 19.627 0.266 RESID 8 (R): ----- -0.042 ----- 0.609 -0.261 -0.600 RESID 9 (R): ----- -0.072 ----- 0.174 -0.593 0.183 RESID 10 (G): ----- ----- ----- 0.586 ----- 0.506 RESID 11 (D): ----- 0.101 ----- -1.084 -2.967 0.110 RESID 12 (C): ----- 0.174 ----- -2.463 18.652 -0.096 RESID 13 (R): ----- -0.087 ----- -1.224 -2.355 -0.574 RESID 14 (C): ----- 0.198 ----- -1.919 19.241 0.373 RESID 15 (I): ----- -0.282 ----- 0.281 -1.036 -0.467 RESID 16 (C): ----- 0.122 ----- -1.962 18.707 0.566 RESID 17 (T): ----- -0.152 ----- -0.528 -0.824 -0.580 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 17 Average Difference: -0.052 +/- 0.231 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: 1.670 ppm Count: 16 Average Difference: 0.967 +/- 1.406 ppm DATA CS_STAT_INFO CB RMS: 12.190 ppm Count: 15 Average Difference: -6.840 +/- 10.444 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 16 Average Difference: 0.078 +/- 0.433 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.903 0.067 RESID 2 (D): CA 51.923 51.923 54.381 -2.458 RESID 2 (D): CB 38.973 38.973 41.332 -2.359 RESID 2 (D): H 7.937 7.937 8.399 -0.462 RESID 3 (C): HA 5.385 5.385 5.118 0.267 RESID 3 (C): CA 55.799 55.799 57.932 -2.133 RESID 3 (C): CB 46.371 46.371 28.860 17.511 RESID 3 (C): H 8.868 8.868 8.908 -0.040 RESID 4 (R): HA 4.672 4.672 4.788 -0.116 RESID 4 (R): CA 55.052 55.052 55.546 -0.494 RESID 4 (R): CB 32.195 32.195 33.737 -1.542 RESID 4 (R): H 8.619 8.619 9.290 -0.671 RESID 5 (C): HA 5.482 5.482 5.152 0.330 RESID 5 (C): CA 55.522 55.522 58.133 -2.611 RESID 5 (C): CB 47.261 47.261 27.821 19.440 RESID 5 (C): H 9.041 9.041 8.527 0.514 RESID 6 (L): HA 4.678 4.678 4.891 -0.213 RESID 6 (L): CA 54.684 54.684 54.078 0.606 RESID 6 (L): CB 44.113 44.113 47.112 -2.999 RESID 6 (L): H 8.701 8.701 9.185 -0.484 RESID 7 (C): HA 5.453 5.453 5.442 0.011 RESID 7 (C): CA 55.342 55.342 57.770 -2.428 RESID 7 (C): CB 47.558 47.558 27.798 19.760 RESID 7 (C): H 9.050 9.050 8.714 0.336 RESID 8 (R): HA 4.528 4.528 4.579 -0.051 RESID 8 (R): CA 55.593 55.593 55.708 -0.115 RESID 8 (R): CB 32.226 32.226 32.545 -0.319 RESID 8 (R): H 8.589 8.589 9.138 -0.549 RESID 9 (R): HA 3.931 3.931 4.026 -0.095 RESID 9 (R): CA 57.006 57.006 57.042 -0.036 RESID 9 (R): CB 28.248 28.248 28.923 -0.675 RESID 9 (R): H 9.392 9.392 9.269 0.123 RESID 10 (G): CA 45.322 45.322 44.556 0.766 RESID 10 (G): H 8.630 8.630 8.037 0.593 RESID 11 (D): HA 4.984 4.984 4.919 0.065 RESID 11 (D): CA 52.034 52.034 52.956 -0.923 RESID 11 (D): CB 39.254 39.254 42.511 -3.257 RESID 11 (D): H 7.920 7.920 7.826 0.094 RESID 12 (C): HA 5.378 5.378 5.080 0.298 RESID 12 (C): CA 55.664 55.664 58.096 -2.432 RESID 12 (C): CB 46.305 46.305 27.106 19.199 RESID 12 (C): H 8.880 8.880 8.968 -0.088 RESID 13 (R): HA 4.689 4.689 4.755 -0.066 RESID 13 (R): CA 54.375 54.375 54.606 -0.231 RESID 13 (R): CB 31.976 31.976 33.114 -1.138 RESID 13 (R): H 8.714 8.714 9.179 -0.465 RESID 14 (C): HA 5.493 5.493 5.101 0.392 RESID 14 (C): CA 55.681 55.681 58.249 -2.568 RESID 14 (C): CB 47.761 47.761 28.550 19.211 RESID 14 (C): H 9.053 9.053 8.477 0.576 RESID 15 (I): HA 4.395 4.395 4.589 -0.194 RESID 15 (I): CA 60.346 60.346 59.642 0.704 RESID 15 (I): CB 40.268 40.268 42.340 -2.072 RESID 15 (I): H 8.778 8.778 9.302 -0.524 RESID 16 (C): HA 5.499 5.499 5.353 0.146 RESID 16 (C): CA 55.542 55.542 57.758 -2.216 RESID 16 (C): CB 47.634 47.634 30.330 17.304 RESID 16 (C): H 9.122 9.122 8.843 0.279 RESID 17 (T): HA 4.449 4.449 4.673 -0.224 RESID 17 (T): CA 61.182 61.182 61.736 -0.554 RESID 17 (T): CB 70.161 70.161 69.985 0.176 RESID 17 (T): H 8.617 8.617 9.139 -0.522 N HA C CA CB H RESID 3 (C): ----- 0.267 ----- -2.133 17.511 -0.040 RESID 4 (R): ----- -0.116 ----- -0.494 -1.542 -0.671 RESID 5 (C): ----- 0.330 ----- -2.611 19.440 0.514 RESID 6 (L): ----- -0.213 ----- 0.606 -2.999 -0.484 RESID 7 (C): ----- 0.011 ----- -2.428 19.760 0.336 RESID 8 (R): ----- -0.051 ----- -0.115 -0.319 -0.549 RESID 9 (R): ----- -0.095 ----- -0.036 -0.675 0.123 RESID 10 (G): ----- ----- ----- 0.766 ----- 0.593 RESID 11 (D): ----- 0.065 ----- -0.923 -3.257 0.094 RESID 12 (C): ----- 0.298 ----- -2.432 19.199 -0.088 RESID 13 (R): ----- -0.066 ----- -0.231 -1.138 -0.465 RESID 14 (C): ----- 0.392 ----- -2.568 19.211 0.576 RESID 15 (I): ----- -0.194 ----- 0.704 -2.072 -0.524 RESID 16 (C): ----- 0.146 ----- -2.216 17.304 0.279 RESID 17 (T): ----- -0.224 ----- -0.554 0.176 -0.522 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 17 Average Difference: -0.070 +/- 0.226 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: 1.652 ppm Count: 16 Average Difference: 1.070 +/- 1.299 ppm DATA CS_STAT_INFO CB RMS: 11.961 ppm Count: 15 Average Difference: -6.549 +/- 10.359 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 16 Average Difference: 0.081 +/- 0.450 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.971 -0.001 RESID 2 (D): CA 51.923 51.923 52.885 -0.962 RESID 2 (D): CB 38.973 38.973 42.186 -3.213 RESID 2 (D): H 7.937 7.937 7.930 0.007 RESID 3 (C): HA 5.385 5.385 5.146 0.239 RESID 3 (C): CA 55.799 55.799 58.390 -2.591 RESID 3 (C): CB 46.371 46.371 26.901 19.470 RESID 3 (C): H 8.868 8.868 9.027 -0.159 RESID 4 (R): HA 4.672 4.672 4.684 -0.012 RESID 4 (R): CA 55.052 55.052 54.806 0.246 RESID 4 (R): CB 32.195 32.195 31.949 0.246 RESID 4 (R): H 8.619 8.619 9.268 -0.649 RESID 5 (C): HA 5.482 5.482 5.005 0.477 RESID 5 (C): CA 55.522 55.522 58.914 -3.393 RESID 5 (C): CB 47.261 47.261 28.103 19.158 RESID 5 (C): H 9.041 9.041 8.928 0.113 RESID 6 (L): HA 4.678 4.678 4.787 -0.109 RESID 6 (L): CA 54.684 54.684 53.959 0.724 RESID 6 (L): CB 44.113 44.113 44.609 -0.496 RESID 6 (L): H 8.701 8.701 9.214 -0.513 RESID 7 (C): HA 5.453 5.453 5.263 0.190 RESID 7 (C): CA 55.342 55.342 58.012 -2.670 RESID 7 (C): CB 47.558 47.558 26.970 20.588 RESID 7 (C): H 9.050 9.050 8.899 0.151 RESID 8 (R): HA 4.528 4.528 4.600 -0.072 RESID 8 (R): CA 55.593 55.593 54.492 1.101 RESID 8 (R): CB 32.226 32.226 33.384 -1.158 RESID 8 (R): H 8.589 8.589 8.937 -0.348 RESID 9 (R): HA 3.931 3.931 4.092 -0.161 RESID 9 (R): CA 57.006 57.006 56.510 0.496 RESID 9 (R): CB 28.248 28.248 27.752 0.496 RESID 9 (R): H 9.392 9.392 9.162 0.230 RESID 10 (G): CA 45.322 45.322 44.896 0.426 RESID 10 (G): H 8.630 8.630 8.395 0.235 RESID 11 (D): HA 4.984 4.984 4.918 0.066 RESID 11 (D): CA 52.034 52.034 53.308 -1.274 RESID 11 (D): CB 39.254 39.254 43.486 -4.232 RESID 11 (D): H 7.920 7.920 7.761 0.159 RESID 12 (C): HA 5.378 5.378 5.067 0.311 RESID 12 (C): CA 55.664 55.664 58.192 -2.528 RESID 12 (C): CB 46.305 46.305 27.578 18.727 RESID 12 (C): H 8.880 8.880 8.847 0.033 RESID 13 (R): HA 4.689 4.689 4.730 -0.041 RESID 13 (R): CA 54.375 54.375 53.850 0.525 RESID 13 (R): CB 31.976 31.976 32.624 -0.648 RESID 13 (R): H 8.714 8.714 9.032 -0.318 RESID 14 (C): HA 5.493 5.493 5.160 0.333 RESID 14 (C): CA 55.681 55.681 58.403 -2.722 RESID 14 (C): CB 47.761 47.761 28.745 19.016 RESID 14 (C): H 9.053 9.053 8.827 0.226 RESID 15 (I): HA 4.395 4.395 4.410 -0.015 RESID 15 (I): CA 60.346 60.346 59.222 1.124 RESID 15 (I): CB 40.268 40.268 39.371 0.897 RESID 15 (I): H 8.778 8.778 9.342 -0.564 RESID 16 (C): HA 5.499 5.499 5.117 0.382 RESID 16 (C): CA 55.542 55.542 58.005 -2.463 RESID 16 (C): CB 47.634 47.634 28.419 19.215 RESID 16 (C): H 9.122 9.122 9.123 -0.001 RESID 17 (T): HA 4.449 4.449 4.588 -0.139 RESID 17 (T): CA 61.182 61.182 61.855 -0.673 RESID 17 (T): CB 70.161 70.161 69.110 1.051 RESID 17 (T): H 8.617 8.617 9.188 -0.571 N HA C CA CB H RESID 3 (C): ----- 0.239 ----- -2.591 19.470 -0.159 RESID 4 (R): ----- -0.012 ----- 0.246 0.246 -0.649 RESID 5 (C): ----- 0.477 ----- -3.393 19.158 0.113 RESID 6 (L): ----- -0.109 ----- 0.724 -0.496 -0.513 RESID 7 (C): ----- 0.190 ----- -2.670 20.588 0.151 RESID 8 (R): ----- -0.072 ----- 1.101 -1.158 -0.348 RESID 9 (R): ----- -0.161 ----- 0.496 0.496 0.230 RESID 10 (G): ----- ----- ----- 0.426 ----- 0.235 RESID 11 (D): ----- 0.066 ----- -1.274 -4.232 0.159 RESID 12 (C): ----- 0.311 ----- -2.528 18.727 0.033 RESID 13 (R): ----- -0.041 ----- 0.525 -0.648 -0.318 RESID 14 (C): ----- 0.333 ----- -2.722 19.016 0.226 RESID 15 (I): ----- -0.015 ----- 1.124 0.897 -0.564 RESID 16 (C): ----- 0.382 ----- -2.463 19.215 -0.001 RESID 17 (T): ----- -0.139 ----- -0.673 1.051 -0.571 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 17 Average Difference: -0.125 +/- 0.227 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.802 ppm Count: 16 Average Difference: 0.915 +/- 1.604 ppm DATA CS_STAT_INFO CB RMS: 12.339 ppm Count: 15 Average Difference: -7.274 +/- 10.317 ppm DATA CS_STAT_INFO HN RMS: 0.335 ppm Count: 16 Average Difference: 0.123 +/- 0.322 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.963 0.007 RESID 2 (D): CA 51.923 51.923 53.022 -1.099 RESID 2 (D): CB 38.973 38.973 43.597 -4.624 RESID 2 (D): H 7.937 7.937 7.855 0.082 RESID 3 (C): HA 5.385 5.385 5.050 0.335 RESID 3 (C): CA 55.799 55.799 58.425 -2.626 RESID 3 (C): CB 46.371 46.371 27.322 19.049 RESID 3 (C): H 8.868 8.868 8.881 -0.013 RESID 4 (R): HA 4.672 4.672 4.747 -0.075 RESID 4 (R): CA 55.052 55.052 54.233 0.818 RESID 4 (R): CB 32.195 32.195 32.370 -0.175 RESID 4 (R): H 8.619 8.619 9.101 -0.482 RESID 5 (C): HA 5.482 5.482 5.097 0.385 RESID 5 (C): CA 55.522 55.522 58.513 -2.991 RESID 5 (C): CB 47.261 47.261 27.312 19.948 RESID 5 (C): H 9.041 9.041 8.856 0.185 RESID 6 (L): HA 4.678 4.678 4.882 -0.204 RESID 6 (L): CA 54.684 54.684 54.128 0.556 RESID 6 (L): CB 44.113 44.113 45.873 -1.760 RESID 6 (L): H 8.701 8.701 9.219 -0.518 RESID 7 (C): HA 5.453 5.453 5.228 0.225 RESID 7 (C): CA 55.342 55.342 57.528 -2.186 RESID 7 (C): CB 47.558 47.558 28.528 19.030 RESID 7 (C): H 9.050 9.050 8.521 0.529 RESID 8 (R): HA 4.528 4.528 4.586 -0.058 RESID 8 (R): CA 55.593 55.593 55.296 0.297 RESID 8 (R): CB 32.226 32.226 31.838 0.388 RESID 8 (R): H 8.589 8.589 8.920 -0.331 RESID 9 (R): HA 3.931 3.931 4.058 -0.127 RESID 9 (R): CA 57.006 57.006 56.885 0.121 RESID 9 (R): CB 28.248 28.248 28.250 -0.002 RESID 9 (R): H 9.392 9.392 9.363 0.029 RESID 10 (G): CA 45.322 45.322 44.745 0.577 RESID 10 (G): H 8.630 8.630 8.194 0.436 RESID 11 (D): HA 4.984 4.984 4.759 0.225 RESID 11 (D): CA 52.034 52.034 53.486 -1.452 RESID 11 (D): CB 39.254 39.254 41.158 -1.904 RESID 11 (D): H 7.920 7.920 7.773 0.147 RESID 12 (C): HA 5.378 5.378 5.099 0.279 RESID 12 (C): CA 55.664 55.664 58.218 -2.554 RESID 12 (C): CB 46.305 46.305 27.619 18.686 RESID 12 (C): H 8.880 8.880 8.657 0.223 RESID 13 (R): HA 4.689 4.689 4.743 -0.054 RESID 13 (R): CA 54.375 54.375 55.601 -1.226 RESID 13 (R): CB 31.976 31.976 34.284 -2.308 RESID 13 (R): H 8.714 8.714 9.313 -0.599 RESID 14 (C): HA 5.493 5.493 5.095 0.398 RESID 14 (C): CA 55.681 55.681 58.100 -2.419 RESID 14 (C): CB 47.761 47.761 27.624 20.137 RESID 14 (C): H 9.053 9.053 8.646 0.407 RESID 15 (I): HA 4.395 4.395 4.359 0.036 RESID 15 (I): CA 60.346 60.346 60.525 -0.179 RESID 15 (I): CB 40.268 40.268 39.911 0.357 RESID 15 (I): H 8.778 8.778 9.199 -0.421 RESID 16 (C): HA 5.499 5.499 5.272 0.227 RESID 16 (C): CA 55.542 55.542 58.035 -2.493 RESID 16 (C): CB 47.634 47.634 27.360 20.274 RESID 16 (C): H 9.122 9.122 8.972 0.150 RESID 17 (T): HA 4.449 4.449 4.711 -0.262 RESID 17 (T): CA 61.182 61.182 61.610 -0.428 RESID 17 (T): CB 70.161 70.161 71.741 -1.580 RESID 17 (T): H 8.617 8.617 9.064 -0.447 N HA C CA CB H RESID 3 (C): ----- 0.335 ----- -2.626 19.049 -0.013 RESID 4 (R): ----- -0.075 ----- 0.818 -0.175 -0.482 RESID 5 (C): ----- 0.385 ----- -2.991 19.948 0.185 RESID 6 (L): ----- -0.204 ----- 0.556 -1.760 -0.518 RESID 7 (C): ----- 0.225 ----- -2.186 19.030 0.529 RESID 8 (R): ----- -0.058 ----- 0.297 0.388 -0.331 RESID 9 (R): ----- -0.127 ----- 0.121 -0.002 0.029 RESID 10 (G): ----- ----- ----- 0.577 ----- 0.436 RESID 11 (D): ----- 0.225 ----- -1.452 -1.904 0.147 RESID 12 (C): ----- 0.279 ----- -2.554 18.686 0.223 RESID 13 (R): ----- -0.054 ----- -1.226 -2.308 -0.599 RESID 14 (C): ----- 0.398 ----- -2.419 20.137 0.407 RESID 15 (I): ----- 0.036 ----- -0.179 0.357 -0.421 RESID 16 (C): ----- 0.227 ----- -2.493 20.274 0.150 RESID 17 (T): ----- -0.262 ----- -0.428 -1.580 -0.447 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 17 Average Difference: -0.119 +/- 0.237 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.689 ppm Count: 16 Average Difference: 1.080 +/- 1.341 ppm DATA CS_STAT_INFO CB RMS: 12.450 ppm Count: 15 Average Difference: -7.034 +/- 10.632 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 16 Average Difference: 0.039 +/- 0.374 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.998 -0.028 RESID 2 (D): CA 51.923 51.923 53.748 -1.825 RESID 2 (D): CB 38.973 38.973 43.501 -4.528 RESID 2 (D): H 7.937 7.937 8.173 -0.236 RESID 3 (C): HA 5.385 5.385 4.975 0.410 RESID 3 (C): CA 55.799 55.799 58.057 -2.258 RESID 3 (C): CB 46.371 46.371 29.247 17.123 RESID 3 (C): H 8.868 8.868 8.834 0.034 RESID 4 (R): HA 4.672 4.672 4.676 -0.004 RESID 4 (R): CA 55.052 55.052 53.603 1.449 RESID 4 (R): CB 32.195 32.195 29.940 2.255 RESID 4 (R): H 8.619 8.619 9.174 -0.555 RESID 5 (C): HA 5.482 5.482 5.281 0.201 RESID 5 (C): CA 55.522 55.522 58.407 -2.885 RESID 5 (C): CB 47.261 47.261 27.244 20.017 RESID 5 (C): H 9.041 9.041 8.908 0.133 RESID 6 (L): HA 4.678 4.678 4.840 -0.162 RESID 6 (L): CA 54.684 54.684 53.688 0.996 RESID 6 (L): CB 44.113 44.113 46.498 -2.385 RESID 6 (L): H 8.701 8.701 9.372 -0.671 RESID 7 (C): HA 5.453 5.453 5.154 0.299 RESID 7 (C): CA 55.342 55.342 57.702 -2.360 RESID 7 (C): CB 47.558 47.558 27.765 19.793 RESID 7 (C): H 9.050 9.050 8.574 0.476 RESID 8 (R): HA 4.528 4.528 4.602 -0.074 RESID 8 (R): CA 55.593 55.593 54.097 1.496 RESID 8 (R): CB 32.226 32.226 31.079 1.147 RESID 8 (R): H 8.589 8.589 9.053 -0.464 RESID 9 (R): HA 3.931 3.931 4.016 -0.085 RESID 9 (R): CA 57.006 57.006 57.004 0.002 RESID 9 (R): CB 28.248 28.248 28.331 -0.083 RESID 9 (R): H 9.392 9.392 9.238 0.154 RESID 10 (G): CA 45.322 45.322 44.726 0.596 RESID 10 (G): H 8.630 8.630 8.398 0.232 RESID 11 (D): HA 4.984 4.984 4.921 0.063 RESID 11 (D): CA 52.034 52.034 52.740 -0.706 RESID 11 (D): CB 39.254 39.254 41.925 -2.671 RESID 11 (D): H 7.920 7.920 7.747 0.173 RESID 12 (C): HA 5.378 5.378 4.944 0.434 RESID 12 (C): CA 55.664 55.664 58.703 -3.039 RESID 12 (C): CB 46.305 46.305 26.769 19.536 RESID 12 (C): H 8.880 8.880 9.041 -0.161 RESID 13 (R): HA 4.689 4.689 4.756 -0.067 RESID 13 (R): CA 54.375 54.375 55.439 -1.064 RESID 13 (R): CB 31.976 31.976 34.514 -2.538 RESID 13 (R): H 8.714 8.714 9.250 -0.536 RESID 14 (C): HA 5.493 5.493 5.050 0.443 RESID 14 (C): CA 55.681 55.681 58.444 -2.763 RESID 14 (C): CB 47.761 47.761 27.446 20.315 RESID 14 (C): H 9.053 9.053 8.941 0.112 RESID 15 (I): HA 4.395 4.395 4.371 0.024 RESID 15 (I): CA 60.346 60.346 60.586 -0.240 RESID 15 (I): CB 40.268 40.268 39.882 0.386 RESID 15 (I): H 8.778 8.778 9.159 -0.381 RESID 16 (C): HA 5.499 5.499 5.483 0.016 RESID 16 (C): CA 55.542 55.542 57.741 -2.199 RESID 16 (C): CB 47.634 47.634 29.273 18.361 RESID 16 (C): H 9.122 9.122 8.953 0.169 RESID 17 (T): HA 4.449 4.449 4.693 -0.244 RESID 17 (T): CA 61.182 61.182 61.779 -0.597 RESID 17 (T): CB 70.161 70.161 71.406 -1.245 RESID 17 (T): H 8.617 8.617 9.273 -0.656 N HA C CA CB H RESID 3 (C): ----- 0.410 ----- -2.258 17.123 0.034 RESID 4 (R): ----- -0.004 ----- 1.449 2.255 -0.555 RESID 5 (C): ----- 0.201 ----- -2.885 20.017 0.133 RESID 6 (L): ----- -0.162 ----- 0.996 -2.385 -0.671 RESID 7 (C): ----- 0.299 ----- -2.360 19.793 0.476 RESID 8 (R): ----- -0.074 ----- 1.496 1.147 -0.464 RESID 9 (R): ----- -0.085 ----- 0.002 -0.083 0.154 RESID 10 (G): ----- ----- ----- 0.596 ----- 0.232 RESID 11 (D): ----- 0.063 ----- -0.706 -2.671 0.173 RESID 12 (C): ----- 0.434 ----- -3.039 19.536 -0.161 RESID 13 (R): ----- -0.067 ----- -1.064 -2.538 -0.536 RESID 14 (C): ----- 0.443 ----- -2.763 20.315 0.112 RESID 15 (I): ----- 0.024 ----- -0.240 0.386 -0.381 RESID 16 (C): ----- 0.016 ----- -2.199 18.361 0.169 RESID 17 (T): ----- -0.244 ----- -0.597 -1.245 -0.656 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 17 Average Difference: -0.111 +/- 0.239 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: 1.799 ppm Count: 16 Average Difference: 0.962 +/- 1.569 ppm DATA CS_STAT_INFO CB RMS: 12.288 ppm Count: 15 Average Difference: -7.032 +/- 10.431 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 16 Average Difference: 0.136 +/- 0.367 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.939 0.031 RESID 2 (D): CA 51.923 51.923 53.036 -1.113 RESID 2 (D): CB 38.973 38.973 43.062 -4.089 RESID 2 (D): H 7.937 7.937 7.873 0.064 RESID 3 (C): HA 5.385 5.385 5.113 0.272 RESID 3 (C): CA 55.799 55.799 58.098 -2.299 RESID 3 (C): CB 46.371 46.371 28.124 18.247 RESID 3 (C): H 8.868 8.868 8.833 0.035 RESID 4 (R): HA 4.672 4.672 4.754 -0.082 RESID 4 (R): CA 55.052 55.052 54.134 0.918 RESID 4 (R): CB 32.195 32.195 33.010 -0.815 RESID 4 (R): H 8.619 8.619 9.186 -0.567 RESID 5 (C): HA 5.482 5.482 5.129 0.353 RESID 5 (C): CA 55.522 55.522 58.672 -3.150 RESID 5 (C): CB 47.261 47.261 26.625 20.636 RESID 5 (C): H 9.041 9.041 8.828 0.213 RESID 6 (L): HA 4.678 4.678 4.797 -0.119 RESID 6 (L): CA 54.684 54.684 53.654 1.030 RESID 6 (L): CB 44.113 44.113 45.994 -1.881 RESID 6 (L): H 8.701 8.701 9.277 -0.576 RESID 7 (C): HA 5.453 5.453 5.038 0.415 RESID 7 (C): CA 55.342 55.342 57.941 -2.599 RESID 7 (C): CB 47.558 47.558 28.118 19.440 RESID 7 (C): H 9.050 9.050 8.859 0.191 RESID 8 (R): HA 4.528 4.528 4.586 -0.058 RESID 8 (R): CA 55.593 55.593 55.089 0.504 RESID 8 (R): CB 32.226 32.226 31.111 1.115 RESID 8 (R): H 8.589 8.589 9.058 -0.469 RESID 9 (R): HA 3.931 3.931 3.993 -0.062 RESID 9 (R): CA 57.006 57.006 56.858 0.148 RESID 9 (R): CB 28.248 28.248 28.147 0.101 RESID 9 (R): H 9.392 9.392 9.263 0.129 RESID 10 (G): CA 45.322 45.322 44.783 0.539 RESID 10 (G): H 8.630 8.630 8.141 0.489 RESID 11 (D): HA 4.984 4.984 4.775 0.209 RESID 11 (D): CA 52.034 52.034 54.437 -2.403 RESID 11 (D): CB 39.254 39.254 41.106 -1.852 RESID 11 (D): H 7.920 7.920 8.045 -0.125 RESID 12 (C): HA 5.378 5.378 4.909 0.469 RESID 12 (C): CA 55.664 55.664 58.315 -2.651 RESID 12 (C): CB 46.305 46.305 27.652 18.653 RESID 12 (C): H 8.880 8.880 8.793 0.088 RESID 13 (R): HA 4.689 4.689 4.726 -0.037 RESID 13 (R): CA 54.375 54.375 53.202 1.173 RESID 13 (R): CB 31.976 31.976 32.562 -0.586 RESID 13 (R): H 8.714 8.714 9.246 -0.532 RESID 14 (C): HA 5.493 5.493 4.902 0.591 RESID 14 (C): CA 55.681 55.681 58.998 -3.317 RESID 14 (C): CB 47.761 47.761 26.532 21.229 RESID 14 (C): H 9.053 9.053 8.932 0.121 RESID 15 (I): HA 4.395 4.395 4.363 0.032 RESID 15 (I): CA 60.346 60.346 60.584 -0.238 RESID 15 (I): CB 40.268 40.268 40.575 -0.307 RESID 15 (I): H 8.778 8.778 9.115 -0.337 RESID 16 (C): HA 5.499 5.499 5.346 0.153 RESID 16 (C): CA 55.542 55.542 57.855 -2.313 RESID 16 (C): CB 47.634 47.634 28.093 19.541 RESID 16 (C): H 9.122 9.122 9.094 0.028 RESID 17 (T): HA 4.449 4.449 4.605 -0.156 RESID 17 (T): CA 61.182 61.182 61.722 -0.540 RESID 17 (T): CB 70.161 70.161 70.783 -0.622 RESID 17 (T): H 8.617 8.617 9.164 -0.547 N HA C CA CB H RESID 3 (C): ----- 0.272 ----- -2.299 18.247 0.035 RESID 4 (R): ----- -0.082 ----- 0.918 -0.815 -0.567 RESID 5 (C): ----- 0.353 ----- -3.150 20.636 0.213 RESID 6 (L): ----- -0.119 ----- 1.030 -1.881 -0.576 RESID 7 (C): ----- 0.415 ----- -2.599 19.440 0.191 RESID 8 (R): ----- -0.058 ----- 0.504 1.115 -0.469 RESID 9 (R): ----- -0.062 ----- 0.148 0.101 0.129 RESID 10 (G): ----- ----- ----- 0.539 ----- 0.489 RESID 11 (D): ----- 0.209 ----- -2.403 -1.852 -0.125 RESID 12 (C): ----- 0.469 ----- -2.651 18.653 0.088 RESID 13 (R): ----- -0.037 ----- 1.173 -0.586 -0.532 RESID 14 (C): ----- 0.591 ----- -3.317 21.229 0.121 RESID 15 (I): ----- 0.032 ----- -0.238 -0.307 -0.337 RESID 16 (C): ----- 0.153 ----- -2.313 19.541 0.028 RESID 17 (T): ----- -0.156 ----- -0.540 -0.622 -0.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 17 Average Difference: -0.156 +/- 0.246 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: 1.880 ppm Count: 16 Average Difference: 1.019 +/- 1.631 ppm DATA CS_STAT_INFO CB RMS: 12.500 ppm Count: 15 Average Difference: -7.254 +/- 10.537 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 16 Average Difference: 0.112 +/- 0.341 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.979 -0.009 RESID 2 (D): CA 51.923 51.923 52.833 -0.910 RESID 2 (D): CB 38.973 38.973 43.292 -4.319 RESID 2 (D): H 7.937 7.937 7.962 -0.025 RESID 3 (C): HA 5.385 5.385 5.105 0.280 RESID 3 (C): CA 55.799 55.799 58.163 -2.364 RESID 3 (C): CB 46.371 46.371 27.735 18.636 RESID 3 (C): H 8.868 8.868 8.919 -0.051 RESID 4 (R): HA 4.672 4.672 4.714 -0.042 RESID 4 (R): CA 55.052 55.052 54.769 0.283 RESID 4 (R): CB 32.195 32.195 33.792 -1.597 RESID 4 (R): H 8.619 8.619 9.286 -0.667 RESID 5 (C): HA 5.482 5.482 5.101 0.381 RESID 5 (C): CA 55.522 55.522 58.144 -2.622 RESID 5 (C): CB 47.261 47.261 27.513 19.748 RESID 5 (C): H 9.041 9.041 8.581 0.460 RESID 6 (L): HA 4.678 4.678 4.767 -0.089 RESID 6 (L): CA 54.684 54.684 53.831 0.853 RESID 6 (L): CB 44.113 44.113 45.700 -1.587 RESID 6 (L): H 8.701 8.701 9.317 -0.616 RESID 7 (C): HA 5.453 5.453 5.138 0.315 RESID 7 (C): CA 55.342 55.342 57.948 -2.606 RESID 7 (C): CB 47.558 47.558 29.013 18.545 RESID 7 (C): H 9.050 9.050 8.717 0.333 RESID 8 (R): HA 4.528 4.528 4.634 -0.106 RESID 8 (R): CA 55.593 55.593 53.954 1.639 RESID 8 (R): CB 32.226 32.226 31.246 0.980 RESID 8 (R): H 8.589 8.589 9.151 -0.562 RESID 9 (R): HA 3.931 3.931 4.006 -0.075 RESID 9 (R): CA 57.006 57.006 56.932 0.074 RESID 9 (R): CB 28.248 28.248 28.574 -0.326 RESID 9 (R): H 9.392 9.392 9.229 0.163 RESID 10 (G): CA 45.322 45.322 44.703 0.619 RESID 10 (G): H 8.630 8.630 8.115 0.515 RESID 11 (D): HA 4.984 4.984 4.889 0.095 RESID 11 (D): CA 52.034 52.034 53.250 -1.216 RESID 11 (D): CB 39.254 39.254 42.399 -3.145 RESID 11 (D): H 7.920 7.920 7.809 0.111 RESID 12 (C): HA 5.378 5.378 5.199 0.179 RESID 12 (C): CA 55.664 55.664 58.099 -2.435 RESID 12 (C): CB 46.305 46.305 28.625 17.680 RESID 12 (C): H 8.880 8.880 8.902 -0.022 RESID 13 (R): HA 4.689 4.689 4.776 -0.087 RESID 13 (R): CA 54.375 54.375 54.442 -0.067 RESID 13 (R): CB 31.976 31.976 33.395 -1.419 RESID 13 (R): H 8.714 8.714 9.275 -0.561 RESID 14 (C): HA 5.493 5.493 5.325 0.168 RESID 14 (C): CA 55.681 55.681 57.746 -2.066 RESID 14 (C): CB 47.761 47.761 26.884 20.877 RESID 14 (C): H 9.053 9.053 8.841 0.212 RESID 15 (I): HA 4.395 4.395 4.835 -0.440 RESID 15 (I): CA 60.346 60.346 59.378 0.968 RESID 15 (I): CB 40.268 40.268 40.871 -0.603 RESID 15 (I): H 8.778 8.778 9.054 -0.276 RESID 16 (C): HA 5.499 5.499 5.247 0.252 RESID 16 (C): CA 55.542 55.542 58.060 -2.518 RESID 16 (C): CB 47.634 47.634 29.025 18.609 RESID 16 (C): H 9.122 9.122 8.414 0.708 RESID 17 (T): HA 4.449 4.449 4.658 -0.209 RESID 17 (T): CA 61.182 61.182 61.635 -0.453 RESID 17 (T): CB 70.161 70.161 70.677 -0.516 RESID 17 (T): H 8.617 8.617 9.202 -0.585 N HA C CA CB H RESID 3 (C): ----- 0.280 ----- -2.364 18.636 -0.051 RESID 4 (R): ----- -0.042 ----- 0.283 -1.597 -0.667 RESID 5 (C): ----- 0.381 ----- -2.622 19.748 0.460 RESID 6 (L): ----- -0.089 ----- 0.853 -1.587 -0.616 RESID 7 (C): ----- 0.315 ----- -2.606 18.545 0.333 RESID 8 (R): ----- -0.106 ----- 1.639 0.980 -0.562 RESID 9 (R): ----- -0.075 ----- 0.074 -0.326 0.163 RESID 10 (G): ----- ----- ----- 0.619 ----- 0.515 RESID 11 (D): ----- 0.095 ----- -1.216 -3.145 0.111 RESID 12 (C): ----- 0.179 ----- -2.435 17.680 -0.022 RESID 13 (R): ----- -0.087 ----- -0.067 -1.419 -0.561 RESID 14 (C): ----- 0.168 ----- -2.066 20.877 0.212 RESID 15 (I): ----- -0.440 ----- 0.968 -0.603 -0.276 RESID 16 (C): ----- 0.252 ----- -2.518 18.609 0.708 RESID 17 (T): ----- -0.209 ----- -0.453 -0.516 -0.585 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 17 Average Difference: -0.076 +/- 0.246 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: 1.642 ppm Count: 16 Average Difference: 0.801 +/- 1.480 ppm DATA CS_STAT_INFO CB RMS: 12.147 ppm Count: 15 Average Difference: -6.771 +/- 10.439 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 16 Average Difference: 0.054 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.991 -0.021 RESID 2 (D): CA 51.923 51.923 52.834 -0.911 RESID 2 (D): CB 38.973 38.973 43.724 -4.751 RESID 2 (D): H 7.937 7.937 7.916 0.021 RESID 3 (C): HA 5.385 5.385 4.793 0.592 RESID 3 (C): CA 55.799 55.799 58.320 -2.521 RESID 3 (C): CB 46.371 46.371 27.126 19.245 RESID 3 (C): H 8.868 8.868 8.905 -0.037 RESID 4 (R): HA 4.672 4.672 4.796 -0.124 RESID 4 (R): CA 55.052 55.052 54.467 0.585 RESID 4 (R): CB 32.195 32.195 34.291 -2.096 RESID 4 (R): H 8.619 8.619 8.952 -0.333 RESID 5 (C): HA 5.482 5.482 4.815 0.667 RESID 5 (C): CA 55.522 55.522 57.909 -2.387 RESID 5 (C): CB 47.261 47.261 27.012 20.249 RESID 5 (C): H 9.041 9.041 8.631 0.410 RESID 6 (L): HA 4.678 4.678 4.925 -0.247 RESID 6 (L): CA 54.684 54.684 53.428 1.256 RESID 6 (L): CB 44.113 44.113 46.006 -1.893 RESID 6 (L): H 8.701 8.701 9.050 -0.349 RESID 7 (C): HA 5.453 5.453 5.163 0.290 RESID 7 (C): CA 55.342 55.342 57.791 -2.449 RESID 7 (C): CB 47.558 47.558 28.202 19.356 RESID 7 (C): H 9.050 9.050 8.529 0.521 RESID 8 (R): HA 4.528 4.528 4.540 -0.012 RESID 8 (R): CA 55.593 55.593 55.096 0.497 RESID 8 (R): CB 32.226 32.226 30.973 1.253 RESID 8 (R): H 8.589 8.589 9.191 -0.602 RESID 9 (R): HA 3.931 3.931 3.994 -0.063 RESID 9 (R): CA 57.006 57.006 57.110 -0.104 RESID 9 (R): CB 28.248 28.248 28.685 -0.437 RESID 9 (R): H 9.392 9.392 9.289 0.103 RESID 10 (G): CA 45.322 45.322 44.601 0.721 RESID 10 (G): H 8.630 8.630 7.989 0.641 RESID 11 (D): HA 4.984 4.984 4.806 0.178 RESID 11 (D): CA 52.034 52.034 53.458 -1.423 RESID 11 (D): CB 39.254 39.254 41.573 -2.319 RESID 11 (D): H 7.920 7.920 7.861 0.059 RESID 12 (C): HA 5.378 5.378 5.172 0.206 RESID 12 (C): CA 55.664 55.664 58.128 -2.464 RESID 12 (C): CB 46.305 46.305 27.205 19.100 RESID 12 (C): H 8.880 8.880 8.885 -0.005 RESID 13 (R): HA 4.689 4.689 4.692 -0.003 RESID 13 (R): CA 54.375 54.375 55.605 -1.230 RESID 13 (R): CB 31.976 31.976 34.303 -2.327 RESID 13 (R): H 8.714 8.714 9.316 -0.602 RESID 14 (C): HA 5.493 5.493 5.086 0.407 RESID 14 (C): CA 55.681 55.681 58.049 -2.368 RESID 14 (C): CB 47.761 47.761 26.627 21.134 RESID 14 (C): H 9.053 9.053 8.708 0.345 RESID 15 (I): HA 4.395 4.395 4.491 -0.096 RESID 15 (I): CA 60.346 60.346 59.331 1.015 RESID 15 (I): CB 40.268 40.268 42.072 -1.804 RESID 15 (I): H 8.778 8.778 9.187 -0.409 RESID 16 (C): HA 5.499 5.499 4.895 0.604 RESID 16 (C): CA 55.542 55.542 57.867 -2.325 RESID 16 (C): CB 47.634 47.634 28.334 19.300 RESID 16 (C): H 9.122 9.122 8.550 0.572 RESID 17 (T): HA 4.449 4.449 4.630 -0.181 RESID 17 (T): CA 61.182 61.182 61.766 -0.584 RESID 17 (T): CB 70.161 70.161 71.517 -1.356 RESID 17 (T): H 8.617 8.617 9.054 -0.437 N HA C CA CB H RESID 3 (C): ----- 0.592 ----- -2.521 19.245 -0.037 RESID 4 (R): ----- -0.124 ----- 0.585 -2.096 -0.333 RESID 5 (C): ----- 0.667 ----- -2.387 20.249 0.410 RESID 6 (L): ----- -0.247 ----- 1.256 -1.893 -0.349 RESID 7 (C): ----- 0.290 ----- -2.449 19.356 0.521 RESID 8 (R): ----- -0.012 ----- 0.497 1.253 -0.602 RESID 9 (R): ----- -0.063 ----- -0.104 -0.437 0.103 RESID 10 (G): ----- ----- ----- 0.721 ----- 0.641 RESID 11 (D): ----- 0.178 ----- -1.423 -2.319 0.059 RESID 12 (C): ----- 0.206 ----- -2.464 19.100 -0.005 RESID 13 (R): ----- -0.003 ----- -1.230 -2.327 -0.602 RESID 14 (C): ----- 0.407 ----- -2.368 21.134 0.345 RESID 15 (I): ----- -0.096 ----- 1.015 -1.804 -0.409 RESID 16 (C): ----- 0.604 ----- -2.325 19.300 0.572 RESID 17 (T): ----- -0.181 ----- -0.584 -1.356 -0.437 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 17 Average Difference: -0.162 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.650 ppm Count: 16 Average Difference: 0.918 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 12.615 ppm Count: 15 Average Difference: -6.844 +/- 10.970 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 16 Average Difference: 0.006 +/- 0.419 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.995 -0.025 RESID 2 (D): CA 51.923 51.923 52.954 -1.031 RESID 2 (D): CB 38.973 38.973 42.859 -3.886 RESID 2 (D): H 7.937 7.937 7.959 -0.022 RESID 3 (C): HA 5.385 5.385 5.143 0.242 RESID 3 (C): CA 55.799 55.799 58.062 -2.263 RESID 3 (C): CB 46.371 46.371 28.155 18.216 RESID 3 (C): H 8.868 8.868 8.987 -0.119 RESID 4 (R): HA 4.672 4.672 4.709 -0.037 RESID 4 (R): CA 55.052 55.052 55.006 0.046 RESID 4 (R): CB 32.195 32.195 34.375 -2.180 RESID 4 (R): H 8.619 8.619 9.257 -0.638 RESID 5 (C): HA 5.482 5.482 5.156 0.326 RESID 5 (C): CA 55.522 55.522 58.956 -3.433 RESID 5 (C): CB 47.261 47.261 27.095 20.166 RESID 5 (C): H 9.041 9.041 8.852 0.189 RESID 6 (L): HA 4.678 4.678 4.779 -0.101 RESID 6 (L): CA 54.684 54.684 53.785 0.899 RESID 6 (L): CB 44.113 44.113 44.553 -0.441 RESID 6 (L): H 8.701 8.701 9.260 -0.559 RESID 7 (C): HA 5.453 5.453 4.997 0.456 RESID 7 (C): CA 55.342 55.342 58.179 -2.837 RESID 7 (C): CB 47.558 47.558 26.369 21.189 RESID 7 (C): H 9.050 9.050 9.062 -0.012 RESID 8 (R): HA 4.528 4.528 4.502 0.026 RESID 8 (R): CA 55.593 55.593 55.377 0.215 RESID 8 (R): CB 32.226 32.226 31.365 0.861 RESID 8 (R): H 8.589 8.589 9.110 -0.521 RESID 9 (R): HA 3.931 3.931 4.059 -0.128 RESID 9 (R): CA 57.006 57.006 56.869 0.137 RESID 9 (R): CB 28.248 28.248 28.088 0.160 RESID 9 (R): H 9.392 9.392 9.408 -0.016 RESID 10 (G): CA 45.322 45.322 44.727 0.594 RESID 10 (G): H 8.630 8.630 8.213 0.417 RESID 11 (D): HA 4.984 4.984 4.824 0.160 RESID 11 (D): CA 52.034 52.034 53.526 -1.492 RESID 11 (D): CB 39.254 39.254 41.851 -2.597 RESID 11 (D): H 7.920 7.920 7.798 0.122 RESID 12 (C): HA 5.378 5.378 5.119 0.259 RESID 12 (C): CA 55.664 55.664 58.139 -2.475 RESID 12 (C): CB 46.305 46.305 27.608 18.697 RESID 12 (C): H 8.880 8.880 8.886 -0.006 RESID 13 (R): HA 4.689 4.689 4.728 -0.039 RESID 13 (R): CA 54.375 54.375 54.394 -0.019 RESID 13 (R): CB 31.976 31.976 32.267 -0.291 RESID 13 (R): H 8.714 8.714 9.155 -0.441 RESID 14 (C): HA 5.493 5.493 4.977 0.516 RESID 14 (C): CA 55.681 55.681 58.999 -3.318 RESID 14 (C): CB 47.761 47.761 26.750 21.011 RESID 14 (C): H 9.053 9.053 8.955 0.098 RESID 15 (I): HA 4.395 4.395 4.641 -0.246 RESID 15 (I): CA 60.346 60.346 60.346 -0.000 RESID 15 (I): CB 40.268 40.268 42.641 -2.373 RESID 15 (I): H 8.778 8.778 9.055 -0.277 RESID 16 (C): HA 5.499 5.499 5.306 0.193 RESID 16 (C): CA 55.542 55.542 57.929 -2.387 RESID 16 (C): CB 47.634 47.634 29.600 18.034 RESID 16 (C): H 9.122 9.122 8.792 0.330 RESID 17 (T): HA 4.449 4.449 4.615 -0.166 RESID 17 (T): CA 61.182 61.182 61.829 -0.647 RESID 17 (T): CB 70.161 70.161 71.367 -1.206 RESID 17 (T): H 8.617 8.617 9.177 -0.560 N HA C CA CB H RESID 3 (C): ----- 0.242 ----- -2.263 18.216 -0.119 RESID 4 (R): ----- -0.037 ----- 0.046 -2.180 -0.638 RESID 5 (C): ----- 0.326 ----- -3.433 20.166 0.189 RESID 6 (L): ----- -0.101 ----- 0.899 -0.441 -0.559 RESID 7 (C): ----- 0.456 ----- -2.837 21.189 -0.012 RESID 8 (R): ----- 0.026 ----- 0.215 0.861 -0.521 RESID 9 (R): ----- -0.128 ----- 0.137 0.160 -0.016 RESID 10 (G): ----- ----- ----- 0.594 ----- 0.417 RESID 11 (D): ----- 0.160 ----- -1.492 -2.597 0.122 RESID 12 (C): ----- 0.259 ----- -2.475 18.697 -0.006 RESID 13 (R): ----- -0.039 ----- -0.019 -0.291 -0.441 RESID 14 (C): ----- 0.516 ----- -3.318 21.011 0.098 RESID 15 (I): ----- -0.246 ----- -0.000 -2.373 -0.277 RESID 16 (C): ----- 0.193 ----- -2.387 18.034 0.330 RESID 17 (T): ----- -0.166 ----- -0.647 -1.206 -0.560 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 17 Average Difference: -0.127 +/- 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: 1.815 ppm Count: 16 Average Difference: 1.126 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 12.486 ppm Count: 15 Average Difference: -7.024 +/- 10.685 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 16 Average Difference: 0.126 +/- 0.335 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.975 -0.005 RESID 2 (D): CA 51.923 51.923 52.818 -0.895 RESID 2 (D): CB 38.973 38.973 43.338 -4.365 RESID 2 (D): H 7.937 7.937 7.919 0.018 RESID 3 (C): HA 5.385 5.385 5.145 0.240 RESID 3 (C): CA 55.799 55.799 57.826 -2.027 RESID 3 (C): CB 46.371 46.371 28.432 17.939 RESID 3 (C): H 8.868 8.868 8.815 0.053 RESID 4 (R): HA 4.672 4.672 4.745 -0.073 RESID 4 (R): CA 55.052 55.052 53.283 1.769 RESID 4 (R): CB 32.195 32.195 32.389 -0.194 RESID 4 (R): H 8.619 8.619 9.323 -0.704 RESID 5 (C): HA 5.482 5.482 4.875 0.607 RESID 5 (C): CA 55.522 55.522 58.372 -2.850 RESID 5 (C): CB 47.261 47.261 28.530 18.730 RESID 5 (C): H 9.041 9.041 8.530 0.511 RESID 6 (L): HA 4.678 4.678 4.909 -0.231 RESID 6 (L): CA 54.684 54.684 53.923 0.760 RESID 6 (L): CB 44.113 44.113 46.877 -2.764 RESID 6 (L): H 8.701 8.701 9.178 -0.477 RESID 7 (C): HA 5.453 5.453 5.364 0.089 RESID 7 (C): CA 55.342 55.342 57.767 -2.425 RESID 7 (C): CB 47.558 47.558 29.163 18.395 RESID 7 (C): H 9.050 9.050 8.752 0.298 RESID 8 (R): HA 4.528 4.528 4.699 -0.171 RESID 8 (R): CA 55.593 55.593 55.132 0.461 RESID 8 (R): CB 32.226 32.226 32.066 0.160 RESID 8 (R): H 8.589 8.589 9.186 -0.597 RESID 9 (R): HA 3.931 3.931 4.010 -0.079 RESID 9 (R): CA 57.006 57.006 56.734 0.272 RESID 9 (R): CB 28.248 28.248 28.446 -0.198 RESID 9 (R): H 9.392 9.392 9.286 0.106 RESID 10 (G): CA 45.322 45.322 44.684 0.638 RESID 10 (G): H 8.630 8.630 8.082 0.548 RESID 11 (D): HA 4.984 4.984 4.795 0.189 RESID 11 (D): CA 52.034 52.034 53.460 -1.426 RESID 11 (D): CB 39.254 39.254 41.349 -2.095 RESID 11 (D): H 7.920 7.920 7.769 0.151 RESID 12 (C): HA 5.378 5.378 5.265 0.113 RESID 12 (C): CA 55.664 55.664 57.983 -2.319 RESID 12 (C): CB 46.305 46.305 28.171 18.134 RESID 12 (C): H 8.880 8.880 8.719 0.161 RESID 13 (R): HA 4.689 4.689 4.722 -0.033 RESID 13 (R): CA 54.375 54.375 55.677 -1.302 RESID 13 (R): CB 31.976 31.976 33.868 -1.892 RESID 13 (R): H 8.714 8.714 9.317 -0.603 RESID 14 (C): HA 5.493 5.493 5.224 0.269 RESID 14 (C): CA 55.681 55.681 58.230 -2.549 RESID 14 (C): CB 47.761 47.761 27.739 20.022 RESID 14 (C): H 9.053 9.053 8.610 0.443 RESID 15 (I): HA 4.395 4.395 4.640 -0.245 RESID 15 (I): CA 60.346 60.346 60.127 0.219 RESID 15 (I): CB 40.268 40.268 42.116 -1.848 RESID 15 (I): H 8.778 8.778 9.206 -0.428 RESID 16 (C): HA 5.499 5.499 5.445 0.054 RESID 16 (C): CA 55.542 55.542 57.604 -2.062 RESID 16 (C): CB 47.634 47.634 29.313 18.321 RESID 16 (C): H 9.122 9.122 8.812 0.310 RESID 17 (T): HA 4.449 4.449 4.635 -0.186 RESID 17 (T): CA 61.182 61.182 61.904 -0.722 RESID 17 (T): CB 70.161 70.161 71.185 -1.024 RESID 17 (T): H 8.617 8.617 9.286 -0.669 N HA C CA CB H RESID 3 (C): ----- 0.240 ----- -2.027 17.939 0.053 RESID 4 (R): ----- -0.073 ----- 1.769 -0.194 -0.704 RESID 5 (C): ----- 0.607 ----- -2.850 18.730 0.511 RESID 6 (L): ----- -0.231 ----- 0.760 -2.764 -0.477 RESID 7 (C): ----- 0.089 ----- -2.425 18.395 0.298 RESID 8 (R): ----- -0.171 ----- 0.461 0.160 -0.597 RESID 9 (R): ----- -0.079 ----- 0.272 -0.198 0.106 RESID 10 (G): ----- ----- ----- 0.638 ----- 0.548 RESID 11 (D): ----- 0.189 ----- -1.426 -2.095 0.151 RESID 12 (C): ----- 0.113 ----- -2.319 18.134 0.161 RESID 13 (R): ----- -0.033 ----- -1.302 -1.892 -0.603 RESID 14 (C): ----- 0.269 ----- -2.549 20.022 0.443 RESID 15 (I): ----- -0.245 ----- 0.219 -1.848 -0.428 RESID 16 (C): ----- 0.054 ----- -2.062 18.321 0.310 RESID 17 (T): ----- -0.186 ----- -0.722 -1.024 -0.669 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 17 Average Difference: -0.070 +/- 0.249 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: 1.653 ppm Count: 16 Average Difference: 0.904 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 11.876 ppm Count: 15 Average Difference: -6.488 +/- 10.296 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 16 Average Difference: 0.055 +/- 0.450 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.935 0.035 RESID 2 (D): CA 51.923 51.923 53.096 -1.173 RESID 2 (D): CB 38.973 38.973 42.620 -3.647 RESID 2 (D): H 7.937 7.937 8.092 -0.155 RESID 3 (C): HA 5.385 5.385 5.009 0.376 RESID 3 (C): CA 55.799 55.799 58.328 -2.530 RESID 3 (C): CB 46.371 46.371 27.209 19.162 RESID 3 (C): H 8.868 8.868 9.004 -0.136 RESID 4 (R): HA 4.672 4.672 4.709 -0.037 RESID 4 (R): CA 55.052 55.052 54.197 0.855 RESID 4 (R): CB 32.195 32.195 31.412 0.783 RESID 4 (R): H 8.619 8.619 8.941 -0.322 RESID 5 (C): HA 5.482 5.482 5.092 0.390 RESID 5 (C): CA 55.522 55.522 58.120 -2.598 RESID 5 (C): CB 47.261 47.261 27.324 19.937 RESID 5 (C): H 9.041 9.041 8.903 0.138 RESID 6 (L): HA 4.678 4.678 4.847 -0.169 RESID 6 (L): CA 54.684 54.684 53.956 0.728 RESID 6 (L): CB 44.113 44.113 45.531 -1.418 RESID 6 (L): H 8.701 8.701 9.334 -0.633 RESID 7 (C): HA 5.453 5.453 5.321 0.132 RESID 7 (C): CA 55.342 55.342 57.561 -2.219 RESID 7 (C): CB 47.558 47.558 29.169 18.389 RESID 7 (C): H 9.050 9.050 8.557 0.493 RESID 8 (R): HA 4.528 4.528 4.574 -0.046 RESID 8 (R): CA 55.593 55.593 54.790 0.803 RESID 8 (R): CB 32.226 32.226 31.590 0.636 RESID 8 (R): H 8.589 8.589 9.243 -0.654 RESID 9 (R): HA 3.931 3.931 3.978 -0.047 RESID 9 (R): CA 57.006 57.006 56.954 0.052 RESID 9 (R): CB 28.248 28.248 28.747 -0.499 RESID 9 (R): H 9.392 9.392 9.190 0.202 RESID 10 (G): CA 45.322 45.322 44.799 0.523 RESID 10 (G): H 8.630 8.630 8.140 0.490 RESID 11 (D): HA 4.984 4.984 4.834 0.150 RESID 11 (D): CA 52.034 52.034 53.144 -1.109 RESID 11 (D): CB 39.254 39.254 41.581 -2.327 RESID 11 (D): H 7.920 7.920 7.898 0.022 RESID 12 (C): HA 5.378 5.378 5.130 0.248 RESID 12 (C): CA 55.664 55.664 58.373 -2.709 RESID 12 (C): CB 46.305 46.305 28.788 17.517 RESID 12 (C): H 8.880 8.880 8.841 0.039 RESID 13 (R): HA 4.689 4.689 4.788 -0.099 RESID 13 (R): CA 54.375 54.375 54.233 0.142 RESID 13 (R): CB 31.976 31.976 33.218 -1.242 RESID 13 (R): H 8.714 8.714 9.259 -0.545 RESID 14 (C): HA 5.493 5.493 4.704 0.789 RESID 14 (C): CA 55.681 55.681 58.463 -2.782 RESID 14 (C): CB 47.761 47.761 28.788 18.973 RESID 14 (C): H 9.053 9.053 8.885 0.168 RESID 15 (I): HA 4.395 4.395 4.314 0.081 RESID 15 (I): CA 60.346 60.346 59.249 1.097 RESID 15 (I): CB 40.268 40.268 36.828 3.440 RESID 15 (I): H 8.778 8.778 8.964 -0.186 RESID 16 (C): HA 5.499 5.499 5.341 0.158 RESID 16 (C): CA 55.542 55.542 58.078 -2.536 RESID 16 (C): CB 47.634 47.634 27.112 20.522 RESID 16 (C): H 9.122 9.122 8.835 0.287 RESID 17 (T): HA 4.449 4.449 4.648 -0.199 RESID 17 (T): CA 61.182 61.182 60.663 0.519 RESID 17 (T): CB 70.161 70.161 69.959 0.202 RESID 17 (T): H 8.617 8.617 9.139 -0.522 N HA C CA CB H RESID 3 (C): ----- 0.376 ----- -2.530 19.162 -0.136 RESID 4 (R): ----- -0.037 ----- 0.855 0.783 -0.322 RESID 5 (C): ----- 0.390 ----- -2.598 19.937 0.138 RESID 6 (L): ----- -0.169 ----- 0.728 -1.418 -0.633 RESID 7 (C): ----- 0.132 ----- -2.219 18.389 0.493 RESID 8 (R): ----- -0.046 ----- 0.803 0.636 -0.654 RESID 9 (R): ----- -0.047 ----- 0.052 -0.499 0.202 RESID 10 (G): ----- ----- ----- 0.523 ----- 0.490 RESID 11 (D): ----- 0.150 ----- -1.109 -2.327 0.022 RESID 12 (C): ----- 0.248 ----- -2.709 17.517 0.039 RESID 13 (R): ----- -0.099 ----- 0.142 -1.242 -0.545 RESID 14 (C): ----- 0.789 ----- -2.782 18.973 0.168 RESID 15 (I): ----- 0.081 ----- 1.097 3.440 -0.186 RESID 16 (C): ----- 0.158 ----- -2.536 20.522 0.287 RESID 17 (T): ----- -0.199 ----- 0.519 0.202 -0.522 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 17 Average Difference: -0.139 +/- 0.262 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: 1.693 ppm Count: 16 Average Difference: 0.809 +/- 1.536 ppm DATA CS_STAT_INFO CB RMS: 12.182 ppm Count: 15 Average Difference: -7.362 +/- 10.047 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 16 Average Difference: 0.082 +/- 0.377 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.871 0.099 RESID 2 (D): CA 51.923 51.923 54.330 -2.407 RESID 2 (D): CB 38.973 38.973 41.369 -2.396 RESID 2 (D): H 7.937 7.937 7.927 0.010 RESID 3 (C): HA 5.385 5.385 5.071 0.314 RESID 3 (C): CA 55.799 55.799 57.820 -2.021 RESID 3 (C): CB 46.371 46.371 26.732 19.639 RESID 3 (C): H 8.868 8.868 8.918 -0.050 RESID 4 (R): HA 4.672 4.672 4.822 -0.150 RESID 4 (R): CA 55.052 55.052 54.320 0.732 RESID 4 (R): CB 32.195 32.195 31.942 0.253 RESID 4 (R): H 8.619 8.619 9.140 -0.521 RESID 5 (C): HA 5.482 5.482 5.022 0.460 RESID 5 (C): CA 55.522 55.522 58.061 -2.539 RESID 5 (C): CB 47.261 47.261 27.462 19.799 RESID 5 (C): H 9.041 9.041 8.800 0.241 RESID 6 (L): HA 4.678 4.678 4.930 -0.252 RESID 6 (L): CA 54.684 54.684 53.625 1.059 RESID 6 (L): CB 44.113 44.113 45.942 -1.829 RESID 6 (L): H 8.701 8.701 9.209 -0.508 RESID 7 (C): HA 5.453 5.453 5.227 0.226 RESID 7 (C): CA 55.342 55.342 57.849 -2.507 RESID 7 (C): CB 47.558 47.558 29.051 18.507 RESID 7 (C): H 9.050 9.050 8.462 0.588 RESID 8 (R): HA 4.528 4.528 4.585 -0.057 RESID 8 (R): CA 55.593 55.593 55.760 -0.167 RESID 8 (R): CB 32.226 32.226 32.510 -0.284 RESID 8 (R): H 8.589 8.589 9.102 -0.513 RESID 9 (R): HA 3.931 3.931 4.038 -0.107 RESID 9 (R): CA 57.006 57.006 56.768 0.238 RESID 9 (R): CB 28.248 28.248 28.584 -0.336 RESID 9 (R): H 9.392 9.392 9.246 0.146 RESID 10 (G): CA 45.322 45.322 44.757 0.565 RESID 10 (G): H 8.630 8.630 8.152 0.478 RESID 11 (D): HA 4.984 4.984 4.843 0.141 RESID 11 (D): CA 52.034 52.034 53.437 -1.403 RESID 11 (D): CB 39.254 39.254 41.576 -2.322 RESID 11 (D): H 7.920 7.920 7.842 0.078 RESID 12 (C): HA 5.378 5.378 5.194 0.184 RESID 12 (C): CA 55.664 55.664 58.153 -2.489 RESID 12 (C): CB 46.305 46.305 27.726 18.579 RESID 12 (C): H 8.880 8.880 8.809 0.071 RESID 13 (R): HA 4.689 4.689 4.797 -0.108 RESID 13 (R): CA 54.375 54.375 54.771 -0.396 RESID 13 (R): CB 31.976 31.976 33.983 -2.007 RESID 13 (R): H 8.714 8.714 9.238 -0.524 RESID 14 (C): HA 5.493 5.493 5.220 0.274 RESID 14 (C): CA 55.681 55.681 58.134 -2.453 RESID 14 (C): CB 47.761 47.761 28.523 19.238 RESID 14 (C): H 9.053 9.053 8.613 0.440 RESID 15 (I): HA 4.395 4.395 4.633 -0.238 RESID 15 (I): CA 60.346 60.346 59.903 0.443 RESID 15 (I): CB 40.268 40.268 41.829 -1.561 RESID 15 (I): H 8.778 8.778 9.307 -0.529 RESID 16 (C): HA 5.499 5.499 5.209 0.290 RESID 16 (C): CA 55.542 55.542 57.976 -2.434 RESID 16 (C): CB 47.634 47.634 27.833 19.801 RESID 16 (C): H 9.122 9.122 8.913 0.209 RESID 17 (T): HA 4.449 4.449 4.579 -0.130 RESID 17 (T): CA 61.182 61.182 61.667 -0.485 RESID 17 (T): CB 70.161 70.161 71.152 -0.991 RESID 17 (T): H 8.617 8.617 9.085 -0.468 N HA C CA CB H RESID 3 (C): ----- 0.314 ----- -2.021 19.639 -0.050 RESID 4 (R): ----- -0.150 ----- 0.732 0.253 -0.521 RESID 5 (C): ----- 0.460 ----- -2.539 19.799 0.241 RESID 6 (L): ----- -0.252 ----- 1.059 -1.829 -0.508 RESID 7 (C): ----- 0.226 ----- -2.507 18.507 0.588 RESID 8 (R): ----- -0.057 ----- -0.167 -0.284 -0.513 RESID 9 (R): ----- -0.107 ----- 0.238 -0.336 0.146 RESID 10 (G): ----- ----- ----- 0.565 ----- 0.478 RESID 11 (D): ----- 0.141 ----- -1.403 -2.322 0.078 RESID 12 (C): ----- 0.184 ----- -2.489 18.579 0.071 RESID 13 (R): ----- -0.108 ----- -0.396 -2.007 -0.524 RESID 14 (C): ----- 0.274 ----- -2.453 19.238 0.440 RESID 15 (I): ----- -0.238 ----- 0.443 -1.561 -0.529 RESID 16 (C): ----- 0.290 ----- -2.434 19.801 0.209 RESID 17 (T): ----- -0.130 ----- -0.485 -0.991 -0.468 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 17 Average Difference: -0.096 +/- 0.246 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: 1.684 ppm Count: 16 Average Difference: 1.017 +/- 1.386 ppm DATA CS_STAT_INFO CB RMS: 12.247 ppm Count: 15 Average Difference: -6.939 +/- 10.445 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 16 Average Difference: 0.053 +/- 0.402 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.960 0.010 RESID 2 (D): CA 51.923 51.923 53.852 -1.929 RESID 2 (D): CB 38.973 38.973 42.704 -3.731 RESID 2 (D): H 7.937 7.937 8.023 -0.086 RESID 3 (C): HA 5.385 5.385 4.967 0.418 RESID 3 (C): CA 55.799 55.799 58.385 -2.586 RESID 3 (C): CB 46.371 46.371 26.980 19.391 RESID 3 (C): H 8.868 8.868 9.000 -0.132 RESID 4 (R): HA 4.672 4.672 4.752 -0.080 RESID 4 (R): CA 55.052 55.052 54.702 0.350 RESID 4 (R): CB 32.195 32.195 33.274 -1.079 RESID 4 (R): H 8.619 8.619 9.073 -0.454 RESID 5 (C): HA 5.482 5.482 5.236 0.246 RESID 5 (C): CA 55.522 55.522 58.943 -3.421 RESID 5 (C): CB 47.261 47.261 27.623 19.638 RESID 5 (C): H 9.041 9.041 8.790 0.251 RESID 6 (L): HA 4.678 4.678 4.880 -0.202 RESID 6 (L): CA 54.684 54.684 54.049 0.635 RESID 6 (L): CB 44.113 44.113 46.848 -2.735 RESID 6 (L): H 8.701 8.701 9.277 -0.576 RESID 7 (C): HA 5.453 5.453 5.306 0.147 RESID 7 (C): CA 55.342 55.342 58.217 -2.875 RESID 7 (C): CB 47.558 47.558 27.348 20.210 RESID 7 (C): H 9.050 9.050 8.709 0.341 RESID 8 (R): HA 4.528 4.528 4.542 -0.014 RESID 8 (R): CA 55.593 55.593 55.248 0.345 RESID 8 (R): CB 32.226 32.226 32.922 -0.696 RESID 8 (R): H 8.589 8.589 9.256 -0.667 RESID 9 (R): HA 3.931 3.931 4.050 -0.119 RESID 9 (R): CA 57.006 57.006 56.593 0.413 RESID 9 (R): CB 28.248 28.248 27.712 0.536 RESID 9 (R): H 9.392 9.392 9.212 0.180 RESID 10 (G): CA 45.322 45.322 44.797 0.524 RESID 10 (G): H 8.630 8.630 8.338 0.292 RESID 11 (D): HA 4.984 4.984 4.901 0.083 RESID 11 (D): CA 52.034 52.034 53.132 -1.098 RESID 11 (D): CB 39.254 39.254 43.543 -4.289 RESID 11 (D): H 7.920 7.920 7.830 0.090 RESID 12 (C): HA 5.378 5.378 5.149 0.229 RESID 12 (C): CA 55.664 55.664 57.892 -2.228 RESID 12 (C): CB 46.305 46.305 27.904 18.401 RESID 12 (C): H 8.880 8.880 8.750 0.130 RESID 13 (R): HA 4.689 4.689 4.774 -0.085 RESID 13 (R): CA 54.375 54.375 53.423 0.952 RESID 13 (R): CB 31.976 31.976 32.904 -0.928 RESID 13 (R): H 8.714 8.714 9.244 -0.530 RESID 14 (C): HA 5.493 5.493 5.161 0.332 RESID 14 (C): CA 55.681 55.681 58.672 -2.991 RESID 14 (C): CB 47.761 47.761 27.947 19.814 RESID 14 (C): H 9.053 9.053 8.838 0.215 RESID 15 (I): HA 4.395 4.395 4.620 -0.225 RESID 15 (I): CA 60.346 60.346 59.952 0.395 RESID 15 (I): CB 40.268 40.268 41.811 -1.543 RESID 15 (I): H 8.778 8.778 9.301 -0.523 RESID 16 (C): HA 5.499 5.499 5.230 0.269 RESID 16 (C): CA 55.542 55.542 57.895 -2.353 RESID 16 (C): CB 47.634 47.634 27.084 20.550 RESID 16 (C): H 9.122 9.122 9.025 0.097 RESID 17 (T): HA 4.449 4.449 4.631 -0.182 RESID 17 (T): CA 61.182 61.182 61.673 -0.491 RESID 17 (T): CB 70.161 70.161 71.114 -0.953 RESID 17 (T): H 8.617 8.617 9.012 -0.395 N HA C CA CB H RESID 3 (C): ----- 0.418 ----- -2.586 19.391 -0.132 RESID 4 (R): ----- -0.080 ----- 0.350 -1.079 -0.454 RESID 5 (C): ----- 0.246 ----- -3.421 19.638 0.251 RESID 6 (L): ----- -0.202 ----- 0.635 -2.735 -0.576 RESID 7 (C): ----- 0.147 ----- -2.875 20.210 0.341 RESID 8 (R): ----- -0.014 ----- 0.345 -0.696 -0.667 RESID 9 (R): ----- -0.119 ----- 0.413 0.536 0.180 RESID 10 (G): ----- ----- ----- 0.524 ----- 0.292 RESID 11 (D): ----- 0.083 ----- -1.098 -4.289 0.090 RESID 12 (C): ----- 0.229 ----- -2.228 18.401 0.130 RESID 13 (R): ----- -0.085 ----- 0.952 -0.928 -0.530 RESID 14 (C): ----- 0.332 ----- -2.991 19.814 0.215 RESID 15 (I): ----- -0.225 ----- 0.395 -1.543 -0.523 RESID 16 (C): ----- 0.269 ----- -2.353 20.550 0.097 RESID 17 (T): ----- -0.182 ----- -0.491 -0.953 -0.395 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.247 ppm Count: 17 Average Difference: -0.092 +/- 0.236 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: 1.827 ppm Count: 16 Average Difference: 1.022 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 12.569 ppm Count: 15 Average Difference: -6.839 +/- 10.915 ppm DATA CS_STAT_INFO HN RMS: 0.362 ppm Count: 16 Average Difference: 0.111 +/- 0.356 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.935 0.035 RESID 2 (D): CA 51.923 51.923 53.005 -1.081 RESID 2 (D): CB 38.973 38.973 42.753 -3.780 RESID 2 (D): H 7.937 7.937 7.936 0.001 RESID 3 (C): HA 5.385 5.385 5.061 0.324 RESID 3 (C): CA 55.799 55.799 58.152 -2.353 RESID 3 (C): CB 46.371 46.371 27.377 18.994 RESID 3 (C): H 8.868 8.868 8.990 -0.122 RESID 4 (R): HA 4.672 4.672 4.717 -0.045 RESID 4 (R): CA 55.052 55.052 54.739 0.313 RESID 4 (R): CB 32.195 32.195 32.495 -0.300 RESID 4 (R): H 8.619 8.619 9.211 -0.592 RESID 5 (C): HA 5.482 5.482 5.040 0.442 RESID 5 (C): CA 55.522 55.522 58.862 -3.340 RESID 5 (C): CB 47.261 47.261 27.518 19.743 RESID 5 (C): H 9.041 9.041 8.855 0.186 RESID 6 (L): HA 4.678 4.678 4.806 -0.128 RESID 6 (L): CA 54.684 54.684 53.996 0.688 RESID 6 (L): CB 44.113 44.113 44.916 -0.803 RESID 6 (L): H 8.701 8.701 9.193 -0.492 RESID 7 (C): HA 5.453 5.453 5.336 0.117 RESID 7 (C): CA 55.342 55.342 57.772 -2.430 RESID 7 (C): CB 47.558 47.558 27.941 19.617 RESID 7 (C): H 9.050 9.050 8.999 0.051 RESID 8 (R): HA 4.528 4.528 4.580 -0.052 RESID 8 (R): CA 55.593 55.593 55.325 0.268 RESID 8 (R): CB 32.226 32.226 31.704 0.522 RESID 8 (R): H 8.589 8.589 8.893 -0.304 RESID 9 (R): HA 3.931 3.931 4.035 -0.104 RESID 9 (R): CA 57.006 57.006 56.827 0.179 RESID 9 (R): CB 28.248 28.248 27.668 0.580 RESID 9 (R): H 9.392 9.392 9.332 0.060 RESID 10 (G): CA 45.322 45.322 44.733 0.589 RESID 10 (G): H 8.630 8.630 8.304 0.326 RESID 11 (D): HA 4.984 4.984 4.798 0.186 RESID 11 (D): CA 52.034 52.034 53.478 -1.444 RESID 11 (D): CB 39.254 39.254 41.179 -1.925 RESID 11 (D): H 7.920 7.920 7.814 0.106 RESID 12 (C): HA 5.378 5.378 5.183 0.195 RESID 12 (C): CA 55.664 55.664 58.273 -2.609 RESID 12 (C): CB 46.305 46.305 27.420 18.885 RESID 12 (C): H 8.880 8.880 8.623 0.257 RESID 13 (R): HA 4.689 4.689 4.684 0.005 RESID 13 (R): CA 54.375 54.375 54.769 -0.394 RESID 13 (R): CB 31.976 31.976 32.405 -0.429 RESID 13 (R): H 8.714 8.714 9.253 -0.539 RESID 14 (C): HA 5.493 5.493 5.141 0.352 RESID 14 (C): CA 55.681 55.681 58.664 -2.983 RESID 14 (C): CB 47.761 47.761 26.714 21.047 RESID 14 (C): H 9.053 9.053 8.928 0.125 RESID 15 (I): HA 4.395 4.395 4.457 -0.062 RESID 15 (I): CA 60.346 60.346 60.313 0.033 RESID 15 (I): CB 40.268 40.268 41.634 -1.366 RESID 15 (I): H 8.778 8.778 9.167 -0.389 RESID 16 (C): HA 5.499 5.499 5.397 0.102 RESID 16 (C): CA 55.542 55.542 57.756 -2.214 RESID 16 (C): CB 47.634 47.634 29.552 18.082 RESID 16 (C): H 9.122 9.122 8.772 0.350 RESID 17 (T): HA 4.449 4.449 4.668 -0.219 RESID 17 (T): CA 61.182 61.182 61.840 -0.658 RESID 17 (T): CB 70.161 70.161 71.281 -1.120 RESID 17 (T): H 8.617 8.617 9.098 -0.481 N HA C CA CB H RESID 3 (C): ----- 0.324 ----- -2.353 18.994 -0.122 RESID 4 (R): ----- -0.045 ----- 0.313 -0.300 -0.592 RESID 5 (C): ----- 0.442 ----- -3.340 19.743 0.186 RESID 6 (L): ----- -0.128 ----- 0.688 -0.803 -0.492 RESID 7 (C): ----- 0.117 ----- -2.430 19.617 0.051 RESID 8 (R): ----- -0.052 ----- 0.268 0.522 -0.304 RESID 9 (R): ----- -0.104 ----- 0.179 0.580 0.060 RESID 10 (G): ----- ----- ----- 0.589 ----- 0.326 RESID 11 (D): ----- 0.186 ----- -1.444 -1.925 0.106 RESID 12 (C): ----- 0.195 ----- -2.609 18.885 0.257 RESID 13 (R): ----- 0.005 ----- -0.394 -0.429 -0.539 RESID 14 (C): ----- 0.352 ----- -2.983 21.047 0.125 RESID 15 (I): ----- -0.062 ----- 0.033 -1.366 -0.389 RESID 16 (C): ----- 0.102 ----- -2.214 18.082 0.350 RESID 17 (T): ----- -0.219 ----- -0.658 -1.120 -0.481 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 17 Average Difference: -0.104 +/- 0.214 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: 1.733 ppm Count: 16 Average Difference: 1.090 +/- 1.392 ppm DATA CS_STAT_INFO CB RMS: 12.341 ppm Count: 15 Average Difference: -7.183 +/- 10.388 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 16 Average Difference: 0.091 +/- 0.327 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 5.000 -0.030 RESID 2 (D): CA 51.923 51.923 53.652 -1.729 RESID 2 (D): CB 38.973 38.973 42.801 -3.829 RESID 2 (D): H 7.937 7.937 8.403 -0.466 RESID 3 (C): HA 5.385 5.385 5.158 0.227 RESID 3 (C): CA 55.799 55.799 58.183 -2.384 RESID 3 (C): CB 46.371 46.371 27.876 18.495 RESID 3 (C): H 8.868 8.868 8.993 -0.125 RESID 4 (R): HA 4.672 4.672 4.740 -0.068 RESID 4 (R): CA 55.052 55.052 54.639 0.413 RESID 4 (R): CB 32.195 32.195 32.430 -0.235 RESID 4 (R): H 8.619 8.619 9.312 -0.693 RESID 5 (C): HA 5.482 5.482 5.114 0.368 RESID 5 (C): CA 55.522 55.522 58.500 -2.978 RESID 5 (C): CB 47.261 47.261 27.823 19.438 RESID 5 (C): H 9.041 9.041 8.831 0.210 RESID 6 (L): HA 4.678 4.678 4.786 -0.108 RESID 6 (L): CA 54.684 54.684 53.379 1.305 RESID 6 (L): CB 44.113 44.113 44.825 -0.713 RESID 6 (L): H 8.701 8.701 9.414 -0.713 RESID 7 (C): HA 5.453 5.453 5.148 0.305 RESID 7 (C): CA 55.342 55.342 58.104 -2.762 RESID 7 (C): CB 47.558 47.558 28.534 19.024 RESID 7 (C): H 9.050 9.050 8.983 0.067 RESID 8 (R): HA 4.528 4.528 4.575 -0.047 RESID 8 (R): CA 55.593 55.593 54.953 0.640 RESID 8 (R): CB 32.226 32.226 31.224 1.002 RESID 8 (R): H 8.589 8.589 9.162 -0.573 RESID 9 (R): HA 3.931 3.931 4.014 -0.083 RESID 9 (R): CA 57.006 57.006 56.911 0.095 RESID 9 (R): CB 28.248 28.248 27.635 0.613 RESID 9 (R): H 9.392 9.392 9.389 0.003 RESID 10 (G): CA 45.322 45.322 44.824 0.498 RESID 10 (G): H 8.630 8.630 8.418 0.212 RESID 11 (D): HA 4.984 4.984 4.877 0.107 RESID 11 (D): CA 52.034 52.034 52.899 -0.865 RESID 11 (D): CB 39.254 39.254 41.504 -2.250 RESID 11 (D): H 7.920 7.920 7.815 0.105 RESID 12 (C): HA 5.378 5.378 5.201 0.177 RESID 12 (C): CA 55.664 55.664 58.226 -2.562 RESID 12 (C): CB 46.305 46.305 27.806 18.499 RESID 12 (C): H 8.880 8.880 8.927 -0.047 RESID 13 (R): HA 4.689 4.689 4.788 -0.099 RESID 13 (R): CA 54.375 54.375 54.884 -0.509 RESID 13 (R): CB 31.976 31.976 34.248 -2.272 RESID 13 (R): H 8.714 8.714 9.230 -0.516 RESID 14 (C): HA 5.493 5.493 5.257 0.236 RESID 14 (C): CA 55.681 55.681 58.284 -2.603 RESID 14 (C): CB 47.761 47.761 28.062 19.699 RESID 14 (C): H 9.053 9.053 8.577 0.476 RESID 15 (I): HA 4.395 4.395 4.570 -0.175 RESID 15 (I): CA 60.346 60.346 59.367 0.979 RESID 15 (I): CB 40.268 40.268 42.056 -1.788 RESID 15 (I): H 8.778 8.778 9.237 -0.459 RESID 16 (C): HA 5.499 5.499 5.337 0.162 RESID 16 (C): CA 55.542 55.542 57.790 -2.248 RESID 16 (C): CB 47.634 47.634 29.114 18.520 RESID 16 (C): H 9.122 9.122 8.931 0.191 RESID 17 (T): HA 4.449 4.449 4.664 -0.215 RESID 17 (T): CA 61.182 61.182 61.767 -0.585 RESID 17 (T): CB 70.161 70.161 70.205 -0.044 RESID 17 (T): H 8.617 8.617 9.182 -0.565 N HA C CA CB H RESID 3 (C): ----- 0.227 ----- -2.384 18.495 -0.125 RESID 4 (R): ----- -0.068 ----- 0.413 -0.235 -0.693 RESID 5 (C): ----- 0.368 ----- -2.978 19.438 0.210 RESID 6 (L): ----- -0.108 ----- 1.305 -0.713 -0.713 RESID 7 (C): ----- 0.305 ----- -2.762 19.024 0.067 RESID 8 (R): ----- -0.047 ----- 0.640 1.002 -0.573 RESID 9 (R): ----- -0.083 ----- 0.095 0.613 0.003 RESID 10 (G): ----- ----- ----- 0.498 ----- 0.212 RESID 11 (D): ----- 0.107 ----- -0.865 -2.250 0.105 RESID 12 (C): ----- 0.177 ----- -2.562 18.499 -0.047 RESID 13 (R): ----- -0.099 ----- -0.509 -2.272 -0.516 RESID 14 (C): ----- 0.236 ----- -2.603 19.699 0.476 RESID 15 (I): ----- -0.175 ----- 0.979 -1.788 -0.459 RESID 16 (C): ----- 0.162 ----- -2.248 18.520 0.191 RESID 17 (T): ----- -0.215 ----- -0.585 -0.044 -0.565 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 17 Average Difference: -0.078 +/- 0.208 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 16 Average Difference: 0.956 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 12.069 ppm Count: 15 Average Difference: -6.944 +/- 10.218 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 16 Average Difference: 0.181 +/- 0.382 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.993 -0.023 RESID 2 (D): CA 51.923 51.923 53.708 -1.785 RESID 2 (D): CB 38.973 38.973 43.139 -4.166 RESID 2 (D): H 7.937 7.937 8.072 -0.135 RESID 3 (C): HA 5.385 5.385 4.923 0.462 RESID 3 (C): CA 55.799 55.799 58.179 -2.380 RESID 3 (C): CB 46.371 46.371 27.437 18.934 RESID 3 (C): H 8.868 8.868 8.930 -0.062 RESID 4 (R): HA 4.672 4.672 4.788 -0.116 RESID 4 (R): CA 55.052 55.052 54.297 0.755 RESID 4 (R): CB 32.195 32.195 32.177 0.018 RESID 4 (R): H 8.619 8.619 9.050 -0.431 RESID 5 (C): HA 5.482 5.482 5.135 0.347 RESID 5 (C): CA 55.522 55.522 58.063 -2.542 RESID 5 (C): CB 47.261 47.261 27.345 19.916 RESID 5 (C): H 9.041 9.041 8.652 0.389 RESID 6 (L): HA 4.678 4.678 4.809 -0.131 RESID 6 (L): CA 54.684 54.684 53.611 1.073 RESID 6 (L): CB 44.113 44.113 45.656 -1.543 RESID 6 (L): H 8.701 8.701 9.216 -0.515 RESID 7 (C): HA 5.453 5.453 5.239 0.214 RESID 7 (C): CA 55.342 55.342 57.790 -2.448 RESID 7 (C): CB 47.558 47.558 30.440 17.118 RESID 7 (C): H 9.050 9.050 8.714 0.336 RESID 8 (R): HA 4.528 4.528 4.648 -0.120 RESID 8 (R): CA 55.593 55.593 54.488 1.105 RESID 8 (R): CB 32.226 32.226 32.028 0.198 RESID 8 (R): H 8.589 8.589 9.042 -0.453 RESID 9 (R): HA 3.931 3.931 3.980 -0.049 RESID 9 (R): CA 57.006 57.006 56.892 0.115 RESID 9 (R): CB 28.248 28.248 28.787 -0.539 RESID 9 (R): H 9.392 9.392 9.200 0.192 RESID 10 (G): CA 45.322 45.322 44.727 0.595 RESID 10 (G): H 8.630 8.630 8.074 0.556 RESID 11 (D): HA 4.984 4.984 4.792 0.192 RESID 11 (D): CA 52.034 52.034 53.516 -1.482 RESID 11 (D): CB 39.254 39.254 41.573 -2.319 RESID 11 (D): H 7.920 7.920 7.821 0.099 RESID 12 (C): HA 5.378 5.378 4.955 0.423 RESID 12 (C): CA 55.664 55.664 58.017 -2.353 RESID 12 (C): CB 46.305 46.305 28.835 17.470 RESID 12 (C): H 8.880 8.880 8.848 0.032 RESID 13 (R): HA 4.689 4.689 4.697 -0.008 RESID 13 (R): CA 54.375 54.375 55.543 -1.168 RESID 13 (R): CB 31.976 31.976 33.045 -1.069 RESID 13 (R): H 8.714 8.714 9.271 -0.557 RESID 14 (C): HA 5.493 5.493 5.050 0.443 RESID 14 (C): CA 55.681 55.681 58.457 -2.776 RESID 14 (C): CB 47.761 47.761 26.026 21.735 RESID 14 (C): H 9.053 9.053 8.666 0.387 RESID 15 (I): HA 4.395 4.395 4.515 -0.120 RESID 15 (I): CA 60.346 60.346 59.518 0.828 RESID 15 (I): CB 40.268 40.268 42.032 -1.764 RESID 15 (I): H 8.778 8.778 8.855 -0.077 RESID 16 (C): HA 5.499 5.499 5.085 0.414 RESID 16 (C): CA 55.542 55.542 57.798 -2.256 RESID 16 (C): CB 47.634 47.634 28.069 19.565 RESID 16 (C): H 9.122 9.122 8.787 0.335 RESID 17 (T): HA 4.449 4.449 4.668 -0.219 RESID 17 (T): CA 61.182 61.182 61.684 -0.502 RESID 17 (T): CB 70.161 70.161 71.253 -1.092 RESID 17 (T): H 8.617 8.617 8.936 -0.319 N HA C CA CB H RESID 3 (C): ----- 0.462 ----- -2.380 18.934 -0.062 RESID 4 (R): ----- -0.116 ----- 0.755 0.018 -0.431 RESID 5 (C): ----- 0.347 ----- -2.542 19.916 0.389 RESID 6 (L): ----- -0.131 ----- 1.073 -1.543 -0.515 RESID 7 (C): ----- 0.214 ----- -2.448 17.118 0.336 RESID 8 (R): ----- -0.120 ----- 1.105 0.198 -0.453 RESID 9 (R): ----- -0.049 ----- 0.115 -0.539 0.192 RESID 10 (G): ----- ----- ----- 0.595 ----- 0.556 RESID 11 (D): ----- 0.192 ----- -1.482 -2.319 0.099 RESID 12 (C): ----- 0.423 ----- -2.353 17.470 0.032 RESID 13 (R): ----- -0.008 ----- -1.168 -1.069 -0.557 RESID 14 (C): ----- 0.443 ----- -2.776 21.735 0.387 RESID 15 (I): ----- -0.120 ----- 0.828 -1.764 -0.077 RESID 16 (C): ----- 0.414 ----- -2.256 19.565 0.335 RESID 17 (T): ----- -0.219 ----- -0.502 -1.092 -0.319 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: 17 Average Difference: -0.139 +/- 0.260 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: 1.722 ppm Count: 16 Average Difference: 0.951 +/- 1.482 ppm DATA CS_STAT_INFO CB RMS: 12.219 ppm Count: 15 Average Difference: -6.831 +/- 10.487 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 16 Average Difference: 0.014 +/- 0.363 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.958 0.012 RESID 2 (D): CA 51.923 51.923 53.195 -1.272 RESID 2 (D): CB 38.973 38.973 43.130 -4.157 RESID 2 (D): H 7.937 7.937 8.125 -0.188 RESID 3 (C): HA 5.385 5.385 5.034 0.351 RESID 3 (C): CA 55.799 55.799 57.717 -1.918 RESID 3 (C): CB 46.371 46.371 29.834 16.537 RESID 3 (C): H 8.868 8.868 8.864 0.004 RESID 4 (R): HA 4.672 4.672 4.720 -0.048 RESID 4 (R): CA 55.052 55.052 55.323 -0.271 RESID 4 (R): CB 32.195 32.195 32.810 -0.615 RESID 4 (R): H 8.619 8.619 9.322 -0.703 RESID 5 (C): HA 5.482 5.482 4.877 0.605 RESID 5 (C): CA 55.522 55.522 57.951 -2.429 RESID 5 (C): CB 47.261 47.261 27.206 20.055 RESID 5 (C): H 9.041 9.041 8.605 0.436 RESID 6 (L): HA 4.678 4.678 4.941 -0.263 RESID 6 (L): CA 54.684 54.684 53.806 0.877 RESID 6 (L): CB 44.113 44.113 44.302 -0.189 RESID 6 (L): H 8.701 8.701 8.914 -0.213 RESID 7 (C): HA 5.453 5.453 5.300 0.153 RESID 7 (C): CA 55.342 55.342 58.436 -3.094 RESID 7 (C): CB 47.558 47.558 28.994 18.564 RESID 7 (C): H 9.050 9.050 8.431 0.619 RESID 8 (R): HA 4.528 4.528 4.544 -0.016 RESID 8 (R): CA 55.593 55.593 56.034 -0.441 RESID 8 (R): CB 32.226 32.226 33.062 -0.836 RESID 8 (R): H 8.589 8.589 9.205 -0.616 RESID 9 (R): HA 3.931 3.931 4.082 -0.151 RESID 9 (R): CA 57.006 57.006 56.816 0.191 RESID 9 (R): CB 28.248 28.248 28.260 -0.012 RESID 9 (R): H 9.392 9.392 9.288 0.104 RESID 10 (G): CA 45.322 45.322 44.682 0.640 RESID 10 (G): H 8.630 8.630 8.292 0.338 RESID 11 (D): HA 4.984 4.984 4.954 0.030 RESID 11 (D): CA 52.034 52.034 53.017 -0.982 RESID 11 (D): CB 39.254 39.254 43.505 -4.251 RESID 11 (D): H 7.920 7.920 7.806 0.114 RESID 12 (C): HA 5.378 5.378 5.250 0.128 RESID 12 (C): CA 55.664 55.664 58.026 -2.362 RESID 12 (C): CB 46.305 46.305 28.716 17.589 RESID 12 (C): H 8.880 8.880 8.891 -0.011 RESID 13 (R): HA 4.689 4.689 4.727 -0.038 RESID 13 (R): CA 54.375 54.375 55.010 -0.635 RESID 13 (R): CB 31.976 31.976 32.167 -0.191 RESID 13 (R): H 8.714 8.714 9.209 -0.495 RESID 14 (C): HA 5.493 5.493 5.051 0.442 RESID 14 (C): CA 55.681 55.681 58.476 -2.795 RESID 14 (C): CB 47.761 47.761 26.435 21.326 RESID 14 (C): H 9.053 9.053 8.708 0.345 RESID 15 (I): HA 4.395 4.395 4.618 -0.223 RESID 15 (I): CA 60.346 60.346 60.310 0.036 RESID 15 (I): CB 40.268 40.268 41.688 -1.419 RESID 15 (I): H 8.778 8.778 8.954 -0.176 RESID 16 (C): HA 5.499 5.499 5.293 0.206 RESID 16 (C): CA 55.542 55.542 57.765 -2.223 RESID 16 (C): CB 47.634 47.634 30.699 16.935 RESID 16 (C): H 9.122 9.122 8.794 0.328 RESID 17 (T): HA 4.449 4.449 4.650 -0.201 RESID 17 (T): CA 61.182 61.182 61.823 -0.641 RESID 17 (T): CB 70.161 70.161 71.117 -0.956 RESID 17 (T): H 8.617 8.617 9.189 -0.572 N HA C CA CB H RESID 3 (C): ----- 0.351 ----- -1.918 16.537 0.004 RESID 4 (R): ----- -0.048 ----- -0.271 -0.615 -0.703 RESID 5 (C): ----- 0.605 ----- -2.429 20.055 0.436 RESID 6 (L): ----- -0.263 ----- 0.877 -0.189 -0.213 RESID 7 (C): ----- 0.153 ----- -3.094 18.564 0.619 RESID 8 (R): ----- -0.016 ----- -0.441 -0.836 -0.616 RESID 9 (R): ----- -0.151 ----- 0.191 -0.012 0.104 RESID 10 (G): ----- ----- ----- 0.640 ----- 0.338 RESID 11 (D): ----- 0.030 ----- -0.982 -4.251 0.114 RESID 12 (C): ----- 0.128 ----- -2.362 17.589 -0.011 RESID 13 (R): ----- -0.038 ----- -0.635 -0.191 -0.495 RESID 14 (C): ----- 0.442 ----- -2.795 21.326 0.345 RESID 15 (I): ----- -0.223 ----- 0.036 -1.419 -0.176 RESID 16 (C): ----- 0.206 ----- -2.223 16.935 0.328 RESID 17 (T): ----- -0.201 ----- -0.641 -0.956 -0.572 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 17 Average Difference: -0.097 +/- 0.265 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: 1.627 ppm Count: 16 Average Difference: 1.083 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 11.862 ppm Count: 15 Average Difference: -6.559 +/- 10.231 ppm DATA CS_STAT_INFO HN RMS: 0.395 ppm Count: 16 Average Difference: 0.043 +/- 0.405 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.971 -0.001 RESID 2 (D): CA 51.923 51.923 53.317 -1.394 RESID 2 (D): CB 38.973 38.973 44.168 -5.195 RESID 2 (D): H 7.937 7.937 7.996 -0.059 RESID 3 (C): HA 5.385 5.385 5.167 0.218 RESID 3 (C): CA 55.799 55.799 58.356 -2.558 RESID 3 (C): CB 46.371 46.371 26.537 19.834 RESID 3 (C): H 8.868 8.868 8.811 0.057 RESID 4 (R): HA 4.672 4.672 4.757 -0.085 RESID 4 (R): CA 55.052 55.052 54.263 0.789 RESID 4 (R): CB 32.195 32.195 33.397 -1.202 RESID 4 (R): H 8.619 8.619 9.250 -0.631 RESID 5 (C): HA 5.482 5.482 5.014 0.468 RESID 5 (C): CA 55.522 55.522 58.746 -3.224 RESID 5 (C): CB 47.261 47.261 28.017 19.244 RESID 5 (C): H 9.041 9.041 8.701 0.340 RESID 6 (L): HA 4.678 4.678 4.817 -0.139 RESID 6 (L): CA 54.684 54.684 53.865 0.819 RESID 6 (L): CB 44.113 44.113 45.105 -0.992 RESID 6 (L): H 8.701 8.701 9.196 -0.495 RESID 7 (C): HA 5.453 5.453 5.339 0.114 RESID 7 (C): CA 55.342 55.342 57.672 -2.330 RESID 7 (C): CB 47.558 47.558 27.689 19.869 RESID 7 (C): H 9.050 9.050 8.901 0.149 RESID 8 (R): HA 4.528 4.528 4.550 -0.022 RESID 8 (R): CA 55.593 55.593 55.999 -0.406 RESID 8 (R): CB 32.226 32.226 32.807 -0.581 RESID 8 (R): H 8.589 8.589 8.884 -0.295 RESID 9 (R): HA 3.931 3.931 4.074 -0.143 RESID 9 (R): CA 57.006 57.006 57.105 -0.099 RESID 9 (R): CB 28.248 28.248 28.566 -0.318 RESID 9 (R): H 9.392 9.392 9.246 0.146 RESID 10 (G): CA 45.322 45.322 44.658 0.663 RESID 10 (G): H 8.630 8.630 8.106 0.524 RESID 11 (D): HA 4.984 4.984 4.882 0.102 RESID 11 (D): CA 52.034 52.034 53.322 -1.288 RESID 11 (D): CB 39.254 39.254 42.259 -3.005 RESID 11 (D): H 7.920 7.920 7.804 0.116 RESID 12 (C): HA 5.378 5.378 5.009 0.369 RESID 12 (C): CA 55.664 55.664 58.367 -2.703 RESID 12 (C): CB 46.305 46.305 27.484 18.821 RESID 12 (C): H 8.880 8.880 8.923 -0.043 RESID 13 (R): HA 4.689 4.689 4.737 -0.048 RESID 13 (R): CA 54.375 54.375 54.496 -0.121 RESID 13 (R): CB 31.976 31.976 32.922 -0.946 RESID 13 (R): H 8.714 8.714 9.147 -0.433 RESID 14 (C): HA 5.493 5.493 5.270 0.223 RESID 14 (C): CA 55.681 55.681 58.595 -2.914 RESID 14 (C): CB 47.761 47.761 27.422 20.339 RESID 14 (C): H 9.053 9.053 8.851 0.202 RESID 15 (I): HA 4.395 4.395 4.456 -0.061 RESID 15 (I): CA 60.346 60.346 58.967 1.379 RESID 15 (I): CB 40.268 40.268 41.426 -1.158 RESID 15 (I): H 8.778 8.778 9.378 -0.600 RESID 16 (C): HA 5.499 5.499 4.986 0.513 RESID 16 (C): CA 55.542 55.542 58.336 -2.793 RESID 16 (C): CB 47.634 47.634 26.796 20.838 RESID 16 (C): H 9.122 9.122 8.967 0.155 RESID 17 (T): HA 4.449 4.449 4.660 -0.211 RESID 17 (T): CA 61.182 61.182 61.471 -0.289 RESID 17 (T): CB 70.161 70.161 71.173 -1.012 RESID 17 (T): H 8.617 8.617 9.212 -0.595 N HA C CA CB H RESID 3 (C): ----- 0.218 ----- -2.558 19.834 0.057 RESID 4 (R): ----- -0.085 ----- 0.789 -1.202 -0.631 RESID 5 (C): ----- 0.468 ----- -3.224 19.244 0.340 RESID 6 (L): ----- -0.139 ----- 0.819 -0.992 -0.495 RESID 7 (C): ----- 0.114 ----- -2.330 19.869 0.149 RESID 8 (R): ----- -0.022 ----- -0.406 -0.581 -0.295 RESID 9 (R): ----- -0.143 ----- -0.099 -0.318 0.146 RESID 10 (G): ----- ----- ----- 0.663 ----- 0.524 RESID 11 (D): ----- 0.102 ----- -1.288 -3.005 0.116 RESID 12 (C): ----- 0.369 ----- -2.703 18.821 -0.043 RESID 13 (R): ----- -0.048 ----- -0.121 -0.946 -0.433 RESID 14 (C): ----- 0.223 ----- -2.914 20.339 0.202 RESID 15 (I): ----- -0.061 ----- 1.379 -1.158 -0.600 RESID 16 (C): ----- 0.513 ----- -2.793 20.838 0.155 RESID 17 (T): ----- -0.211 ----- -0.289 -1.012 -0.595 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 17 Average Difference: -0.112 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.828 ppm Count: 16 Average Difference: 1.029 +/- 1.560 ppm DATA CS_STAT_INFO CB RMS: 12.656 ppm Count: 15 Average Difference: -6.969 +/- 10.936 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 16 Average Difference: 0.092 +/- 0.367 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.970 4.970 4.972 -0.002 RESID 2 (D): CA 51.923 51.923 53.123 -1.200 RESID 2 (D): CB 38.973 38.973 43.887 -4.914 RESID 2 (D): H 7.937 7.937 8.034 -0.097 RESID 3 (C): HA 5.385 5.385 5.056 0.329 RESID 3 (C): CA 55.799 55.799 58.035 -2.236 RESID 3 (C): CB 46.371 46.371 27.935 18.436 RESID 3 (C): H 8.868 8.868 8.938 -0.070 RESID 4 (R): HA 4.672 4.672 4.755 -0.083 RESID 4 (R): CA 55.052 55.052 55.092 -0.040 RESID 4 (R): CB 32.195 32.195 32.952 -0.757 RESID 4 (R): H 8.619 8.619 9.240 -0.621 RESID 5 (C): HA 5.482 5.482 5.110 0.372 RESID 5 (C): CA 55.522 55.522 58.910 -3.388 RESID 5 (C): CB 47.261 47.261 27.028 20.233 RESID 5 (C): H 9.041 9.041 8.911 0.130 RESID 6 (L): HA 4.678 4.678 4.868 -0.190 RESID 6 (L): CA 54.684 54.684 53.958 0.726 RESID 6 (L): CB 44.113 44.113 46.569 -2.456 RESID 6 (L): H 8.701 8.701 9.233 -0.532 RESID 7 (C): HA 5.453 5.453 5.289 0.164 RESID 7 (C): CA 55.342 55.342 57.799 -2.457 RESID 7 (C): CB 47.558 47.558 28.200 19.358 RESID 7 (C): H 9.050 9.050 8.789 0.261 RESID 8 (R): HA 4.528 4.528 4.542 -0.014 RESID 8 (R): CA 55.593 55.593 55.991 -0.398 RESID 8 (R): CB 32.226 32.226 32.658 -0.432 RESID 8 (R): H 8.589 8.589 9.225 -0.636 RESID 9 (R): HA 3.931 3.931 4.072 -0.141 RESID 9 (R): CA 57.006 57.006 56.656 0.350 RESID 9 (R): CB 28.248 28.248 27.888 0.360 RESID 9 (R): H 9.392 9.392 9.314 0.078 RESID 10 (G): CA 45.322 45.322 44.722 0.600 RESID 10 (G): H 8.630 8.630 8.315 0.315 RESID 11 (D): HA 4.984 4.984 4.929 0.055 RESID 11 (D): CA 52.034 52.034 53.069 -1.035 RESID 11 (D): CB 39.254 39.254 43.254 -4.000 RESID 11 (D): H 7.920 7.920 7.843 0.077 RESID 12 (C): HA 5.378 5.378 5.029 0.349 RESID 12 (C): CA 55.664 55.664 57.942 -2.278 RESID 12 (C): CB 46.305 46.305 28.480 17.825 RESID 12 (C): H 8.880 8.880 8.915 -0.035 RESID 13 (R): HA 4.689 4.689 4.768 -0.079 RESID 13 (R): CA 54.375 54.375 55.054 -0.680 RESID 13 (R): CB 31.976 31.976 33.331 -1.355 RESID 13 (R): H 8.714 8.714 9.221 -0.507 RESID 14 (C): HA 5.493 5.493 4.601 0.892 RESID 14 (C): CA 55.681 55.681 58.997 -3.316 RESID 14 (C): CB 47.761 47.761 27.065 20.696 RESID 14 (C): H 9.053 9.053 8.992 0.061 RESID 15 (I): HA 4.395 4.395 4.429 -0.034 RESID 15 (I): CA 60.346 60.346 60.289 0.056 RESID 15 (I): CB 40.268 40.268 40.900 -0.632 RESID 15 (I): H 8.778 8.778 8.996 -0.218 RESID 16 (C): HA 5.499 5.499 5.368 0.131 RESID 16 (C): CA 55.542 55.542 58.122 -2.580 RESID 16 (C): CB 47.634 47.634 27.508 20.126 RESID 16 (C): H 9.122 9.122 9.036 0.086 RESID 17 (T): HA 4.449 4.449 4.673 -0.224 RESID 17 (T): CA 61.182 61.182 61.069 0.113 RESID 17 (T): CB 70.161 70.161 71.121 -0.960 RESID 17 (T): H 8.617 8.617 9.061 -0.444 N HA C CA CB H RESID 3 (C): ----- 0.329 ----- -2.236 18.436 -0.070 RESID 4 (R): ----- -0.083 ----- -0.040 -0.757 -0.621 RESID 5 (C): ----- 0.372 ----- -3.388 20.233 0.130 RESID 6 (L): ----- -0.190 ----- 0.726 -2.456 -0.532 RESID 7 (C): ----- 0.164 ----- -2.457 19.358 0.261 RESID 8 (R): ----- -0.014 ----- -0.398 -0.432 -0.636 RESID 9 (R): ----- -0.141 ----- 0.350 0.360 0.078 RESID 10 (G): ----- ----- ----- 0.600 ----- 0.315 RESID 11 (D): ----- 0.055 ----- -1.035 -4.000 0.077 RESID 12 (C): ----- 0.349 ----- -2.278 17.825 -0.035 RESID 13 (R): ----- -0.079 ----- -0.680 -1.355 -0.507 RESID 14 (C): ----- 0.892 ----- -3.316 20.696 0.061 RESID 15 (I): ----- -0.034 ----- 0.056 -0.632 -0.218 RESID 16 (C): ----- 0.131 ----- -2.580 20.126 0.086 RESID 17 (T): ----- -0.224 ----- 0.113 -0.960 -0.444 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 17 Average Difference: -0.131 +/- 0.296 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: 1.759 ppm Count: 16 Average Difference: 1.110 +/- 1.409 ppm DATA CS_STAT_INFO CB RMS: 12.451 ppm Count: 15 Average Difference: -6.769 +/- 10.817 ppm DATA CS_STAT_INFO HN RMS: 0.335 ppm Count: 16 Average Difference: 0.134 +/- 0.317 ppm