For BMRB entry 18931: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.304 -0.041 RESID 2 (V): CA 61.845 61.845 61.940 -0.094 RESID 2 (V): CB 33.231 33.231 32.333 0.898 RESID 2 (V): H 7.806 7.806 7.673 0.133 RESID 3 (C): HA 5.456 5.456 5.340 0.116 RESID 3 (C): CA 55.303 55.303 58.119 -2.816 RESID 3 (C): CB 46.230 46.230 26.575 19.655 RESID 3 (C): H 9.056 9.056 8.952 0.104 RESID 9 (R): HA 3.935 3.935 4.070 -0.135 RESID 9 (R): CA 56.923 56.923 56.955 -0.032 RESID 9 (R): CB 28.289 28.289 29.214 -0.925 RESID 9 (R): H 9.481 9.481 8.938 0.543 RESID 10 (G): CA 45.275 45.275 44.614 0.661 RESID 10 (G): H 8.452 8.452 8.386 0.066 RESID 16 (C): HA 5.561 5.561 5.221 0.340 RESID 16 (C): CA 55.195 55.195 57.697 -2.502 RESID 16 (C): CB 47.716 47.716 26.489 21.227 RESID 16 (C): H 9.063 9.063 8.724 0.339 RESID 17 (R): HA 4.494 4.494 4.712 -0.218 RESID 17 (R): CA 55.611 55.611 54.566 1.045 RESID 17 (R): CB 32.734 32.734 32.504 0.230 RESID 17 (R): H 8.687 8.687 9.150 -0.463 N HA C CA CB H RESID 3 (C): ----- 0.116 ----- -2.816 19.655 0.104 RESID 9 (R): ----- -0.135 ----- -0.032 -0.925 0.543 RESID 10 (G): ----- ----- ----- 0.661 ----- 0.066 RESID 16 (C): ----- 0.340 ----- -2.502 21.227 0.339 RESID 17 (R): ----- -0.218 ----- 1.045 0.230 -0.463 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: 7 Average Difference: -0.080 +/- 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: 1.619 ppm Count: 6 Average Difference: 0.623 +/- 1.637 ppm DATA CS_STAT_INFO CB RMS: 12.951 ppm Count: 5 Average Difference: -8.217 +/- 11.192 ppm DATA CS_STAT_INFO HN RMS: 0.331 ppm Count: 6 Average Difference: -0.120 +/- 0.338 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.303 -0.040 RESID 2 (V): CA 61.845 61.845 61.563 0.282 RESID 2 (V): CB 33.231 33.231 31.875 1.357 RESID 2 (V): H 7.806 7.806 7.676 0.130 RESID 3 (C): HA 5.456 5.456 5.378 0.078 RESID 3 (C): CA 55.303 55.303 57.952 -2.648 RESID 3 (C): CB 46.230 46.230 28.554 17.676 RESID 3 (C): H 9.056 9.056 8.864 0.192 RESID 9 (R): HA 3.935 3.935 4.095 -0.160 RESID 9 (R): CA 56.923 56.923 56.847 0.076 RESID 9 (R): CB 28.289 28.289 28.652 -0.363 RESID 9 (R): H 9.481 9.481 9.103 0.378 RESID 10 (G): CA 45.275 45.275 44.854 0.421 RESID 10 (G): H 8.452 8.452 8.223 0.229 RESID 16 (C): HA 5.561 5.561 5.400 0.161 RESID 16 (C): CA 55.195 55.195 57.392 -2.197 RESID 16 (C): CB 47.716 47.716 27.044 20.672 RESID 16 (C): H 9.063 9.063 8.734 0.329 RESID 17 (R): HA 4.494 4.494 4.622 -0.128 RESID 17 (R): CA 55.611 55.611 55.507 0.104 RESID 17 (R): CB 32.734 32.734 33.558 -0.824 RESID 17 (R): H 8.687 8.687 9.158 -0.471 N HA C CA CB H RESID 3 (C): ----- 0.078 ----- -2.648 17.676 0.192 RESID 9 (R): ----- -0.160 ----- 0.076 -0.363 0.378 RESID 10 (G): ----- ----- ----- 0.421 ----- 0.229 RESID 16 (C): ----- 0.161 ----- -2.197 20.672 0.329 RESID 17 (R): ----- -0.128 ----- 0.104 -0.824 -0.471 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 7 Average Difference: -0.058 +/- 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: 1.421 ppm Count: 6 Average Difference: 0.660 +/- 1.378 ppm DATA CS_STAT_INFO CB RMS: 12.186 ppm Count: 5 Average Difference: -7.704 +/- 10.556 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 6 Average Difference: -0.131 +/- 0.309 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.356 -0.093 RESID 2 (V): CA 61.845 61.845 60.878 0.967 RESID 2 (V): CB 33.231 33.231 31.795 1.436 RESID 2 (V): H 7.806 7.806 7.705 0.101 RESID 3 (C): HA 5.456 5.456 5.192 0.264 RESID 3 (C): CA 55.303 55.303 58.351 -3.048 RESID 3 (C): CB 46.230 46.230 26.615 19.615 RESID 3 (C): H 9.056 9.056 8.948 0.107 RESID 9 (R): HA 3.935 3.935 4.064 -0.129 RESID 9 (R): CA 56.923 56.923 56.867 0.056 RESID 9 (R): CB 28.289 28.289 29.224 -0.935 RESID 9 (R): H 9.481 9.481 8.792 0.689 RESID 10 (G): CA 45.275 45.275 44.657 0.618 RESID 10 (G): H 8.452 8.452 8.393 0.059 RESID 16 (C): HA 5.561 5.561 5.222 0.339 RESID 16 (C): CA 55.195 55.195 58.018 -2.823 RESID 16 (C): CB 47.716 47.716 26.448 21.268 RESID 16 (C): H 9.063 9.063 8.615 0.448 RESID 17 (R): HA 4.494 4.494 4.607 -0.113 RESID 17 (R): CA 55.611 55.611 55.781 -0.169 RESID 17 (R): CB 32.734 32.734 33.729 -0.995 RESID 17 (R): H 8.687 8.687 8.941 -0.254 N HA C CA CB H RESID 3 (C): ----- 0.264 ----- -3.048 19.615 0.107 RESID 9 (R): ----- -0.129 ----- 0.056 -0.935 0.689 RESID 10 (G): ----- ----- ----- 0.618 ----- 0.059 RESID 16 (C): ----- 0.339 ----- -2.823 21.268 0.448 RESID 17 (R): ----- -0.113 ----- -0.169 -0.995 -0.254 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 7 Average Difference: -0.114 +/- 0.271 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: 1.761 ppm Count: 6 Average Difference: 0.733 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 12.969 ppm Count: 5 Average Difference: -8.078 +/- 11.344 ppm DATA CS_STAT_INFO HN RMS: 0.357 ppm Count: 6 Average Difference: -0.192 +/- 0.330 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.107 0.156 RESID 2 (V): CA 61.845 61.845 62.916 -1.071 RESID 2 (V): CB 33.231 33.231 32.150 1.081 RESID 2 (V): H 7.806 7.806 7.702 0.104 RESID 3 (C): HA 5.456 5.456 5.578 -0.122 RESID 3 (C): CA 55.303 55.303 57.711 -2.408 RESID 3 (C): CB 46.230 46.230 28.151 18.078 RESID 3 (C): H 9.056 9.056 8.864 0.192 RESID 9 (R): HA 3.935 3.935 4.062 -0.127 RESID 9 (R): CA 56.923 56.923 56.834 0.089 RESID 9 (R): CB 28.289 28.289 29.140 -0.851 RESID 9 (R): H 9.481 9.481 8.809 0.672 RESID 10 (G): CA 45.275 45.275 44.639 0.637 RESID 10 (G): H 8.452 8.452 8.511 -0.059 RESID 16 (C): HA 5.561 5.561 5.583 -0.022 RESID 16 (C): CA 55.195 55.195 57.849 -2.655 RESID 16 (C): CB 47.716 47.716 29.603 18.113 RESID 16 (C): H 9.063 9.063 8.585 0.477 RESID 17 (R): HA 4.494 4.494 4.683 -0.189 RESID 17 (R): CA 55.611 55.611 55.040 0.571 RESID 17 (R): CB 32.734 32.734 31.981 0.753 RESID 17 (R): H 8.687 8.687 9.172 -0.485 N HA C CA CB H RESID 3 (C): ----- -0.122 ----- -2.408 18.078 0.192 RESID 9 (R): ----- -0.127 ----- 0.089 -0.851 0.672 RESID 10 (G): ----- ----- ----- 0.637 ----- -0.059 RESID 16 (C): ----- -0.022 ----- -2.655 18.113 0.477 RESID 17 (R): ----- -0.189 ----- 0.571 0.753 -0.485 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 7 Average Difference: -0.028 +/- 0.253 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: 1.567 ppm Count: 6 Average Difference: 0.806 +/- 1.472 ppm DATA CS_STAT_INFO CB RMS: 11.466 ppm Count: 5 Average Difference: -7.435 +/- 9.759 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 6 Average Difference: -0.150 +/- 0.408 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.354 -0.091 RESID 2 (V): CA 61.845 61.845 61.162 0.683 RESID 2 (V): CB 33.231 33.231 34.162 -0.931 RESID 2 (V): H 7.806 7.806 7.636 0.170 RESID 3 (C): HA 5.456 5.456 5.036 0.420 RESID 3 (C): CA 55.303 55.303 58.259 -2.956 RESID 3 (C): CB 46.230 46.230 26.034 20.196 RESID 3 (C): H 9.056 9.056 8.981 0.075 RESID 9 (R): HA 3.935 3.935 4.070 -0.135 RESID 9 (R): CA 56.923 56.923 56.707 0.216 RESID 9 (R): CB 28.289 28.289 29.315 -1.026 RESID 9 (R): H 9.481 9.481 8.828 0.653 RESID 10 (G): CA 45.275 45.275 44.873 0.402 RESID 10 (G): H 8.452 8.452 8.407 0.045 RESID 16 (C): HA 5.561 5.561 5.177 0.384 RESID 16 (C): CA 55.195 55.195 57.317 -2.122 RESID 16 (C): CB 47.716 47.716 26.370 21.346 RESID 16 (C): H 9.063 9.063 8.756 0.307 RESID 17 (R): HA 4.494 4.494 4.655 -0.161 RESID 17 (R): CA 55.611 55.611 54.120 1.491 RESID 17 (R): CB 32.734 32.734 32.770 -0.036 RESID 17 (R): H 8.687 8.687 8.998 -0.311 N HA C CA CB H RESID 3 (C): ----- 0.420 ----- -2.956 20.196 0.075 RESID 9 (R): ----- -0.135 ----- 0.216 -1.026 0.653 RESID 10 (G): ----- ----- ----- 0.402 ----- 0.045 RESID 16 (C): ----- 0.384 ----- -2.122 21.346 0.307 RESID 17 (R): ----- -0.161 ----- 1.491 -0.036 -0.311 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 7 Average Difference: -0.140 +/- 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: 1.640 ppm Count: 6 Average Difference: 0.381 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 13.157 ppm Count: 5 Average Difference: -7.910 +/- 11.754 ppm DATA CS_STAT_INFO HN RMS: 0.330 ppm Count: 6 Average Difference: -0.157 +/- 0.318 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.285 -0.022 RESID 2 (V): CA 61.845 61.845 61.450 0.395 RESID 2 (V): CB 33.231 33.231 31.446 1.785 RESID 2 (V): H 7.806 7.806 7.712 0.094 RESID 3 (C): HA 5.456 5.456 5.033 0.423 RESID 3 (C): CA 55.303 55.303 58.337 -3.034 RESID 3 (C): CB 46.230 46.230 26.563 19.667 RESID 3 (C): H 9.056 9.056 8.893 0.163 RESID 9 (R): HA 3.935 3.935 4.019 -0.084 RESID 9 (R): CA 56.923 56.923 57.014 -0.091 RESID 9 (R): CB 28.289 28.289 29.334 -1.046 RESID 9 (R): H 9.481 9.481 8.790 0.691 RESID 10 (G): CA 45.275 45.275 44.697 0.578 RESID 10 (G): H 8.452 8.452 8.382 0.070 RESID 16 (C): HA 5.561 5.561 5.286 0.275 RESID 16 (C): CA 55.195 55.195 57.318 -2.123 RESID 16 (C): CB 47.716 47.716 26.799 20.918 RESID 16 (C): H 9.063 9.063 8.782 0.281 RESID 17 (R): HA 4.494 4.494 4.671 -0.177 RESID 17 (R): CA 55.611 55.611 54.924 0.687 RESID 17 (R): CB 32.734 32.734 33.379 -0.645 RESID 17 (R): H 8.687 8.687 8.878 -0.191 N HA C CA CB H RESID 3 (C): ----- 0.423 ----- -3.034 19.667 0.163 RESID 9 (R): ----- -0.084 ----- -0.091 -1.046 0.691 RESID 10 (G): ----- ----- ----- 0.578 ----- 0.070 RESID 16 (C): ----- 0.275 ----- -2.123 20.918 0.281 RESID 17 (R): ----- -0.177 ----- 0.687 -0.645 -0.191 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: 7 Average Difference: -0.137 +/- 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: 1.564 ppm Count: 6 Average Difference: 0.598 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 12.876 ppm Count: 5 Average Difference: -8.136 +/- 11.159 ppm DATA CS_STAT_INFO HN RMS: 0.325 ppm Count: 6 Average Difference: -0.185 +/- 0.293 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.146 0.117 RESID 2 (V): CA 61.845 61.845 62.460 -0.615 RESID 2 (V): CB 33.231 33.231 32.153 1.078 RESID 2 (V): H 7.806 7.806 7.744 0.062 RESID 3 (C): HA 5.456 5.456 5.069 0.387 RESID 3 (C): CA 55.303 55.303 58.073 -2.770 RESID 3 (C): CB 46.230 46.230 25.948 20.282 RESID 3 (C): H 9.056 9.056 8.921 0.135 RESID 9 (R): HA 3.935 3.935 4.096 -0.161 RESID 9 (R): CA 56.923 56.923 56.608 0.315 RESID 9 (R): CB 28.289 28.289 28.686 -0.397 RESID 9 (R): H 9.481 9.481 9.076 0.405 RESID 10 (G): CA 45.275 45.275 44.939 0.336 RESID 10 (G): H 8.452 8.452 8.290 0.162 RESID 16 (C): HA 5.561 5.561 5.093 0.468 RESID 16 (C): CA 55.195 55.195 57.317 -2.122 RESID 16 (C): CB 47.716 47.716 27.438 20.278 RESID 16 (C): H 9.063 9.063 8.655 0.408 RESID 17 (R): HA 4.494 4.494 4.680 -0.186 RESID 17 (R): CA 55.611 55.611 53.545 2.066 RESID 17 (R): CB 32.734 32.734 30.704 2.030 RESID 17 (R): H 8.687 8.687 9.046 -0.359 N HA C CA CB H RESID 3 (C): ----- 0.387 ----- -2.770 20.282 0.135 RESID 9 (R): ----- -0.161 ----- 0.315 -0.397 0.405 RESID 10 (G): ----- ----- ----- 0.336 ----- 0.162 RESID 16 (C): ----- 0.468 ----- -2.122 20.278 0.408 RESID 17 (R): ----- -0.186 ----- 2.066 2.030 -0.359 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 7 Average Difference: -0.151 +/- 0.302 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: 1.685 ppm Count: 6 Average Difference: 0.465 +/- 1.774 ppm DATA CS_STAT_INFO CB RMS: 12.869 ppm Count: 5 Average Difference: -8.654 +/- 10.648 ppm DATA CS_STAT_INFO HN RMS: 0.291 ppm Count: 6 Average Difference: -0.135 +/- 0.282 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.261 0.002 RESID 2 (V): CA 61.845 61.845 62.060 -0.215 RESID 2 (V): CB 33.231 33.231 31.888 1.343 RESID 2 (V): H 7.806 7.806 7.791 0.015 RESID 3 (C): HA 5.456 5.456 5.059 0.397 RESID 3 (C): CA 55.303 55.303 58.350 -3.047 RESID 3 (C): CB 46.230 46.230 26.148 20.082 RESID 3 (C): H 9.056 9.056 8.929 0.127 RESID 9 (R): HA 3.935 3.935 4.071 -0.136 RESID 9 (R): CA 56.923 56.923 56.727 0.196 RESID 9 (R): CB 28.289 28.289 29.401 -1.112 RESID 9 (R): H 9.481 9.481 8.832 0.649 RESID 10 (G): CA 45.275 45.275 44.604 0.671 RESID 10 (G): H 8.452 8.452 8.478 -0.026 RESID 16 (C): HA 5.561 5.561 5.429 0.132 RESID 16 (C): CA 55.195 55.195 57.032 -1.837 RESID 16 (C): CB 47.716 47.716 28.104 19.612 RESID 16 (C): H 9.063 9.063 8.658 0.405 RESID 17 (R): HA 4.494 4.494 4.672 -0.178 RESID 17 (R): CA 55.611 55.611 55.474 0.137 RESID 17 (R): CB 32.734 32.734 33.863 -1.129 RESID 17 (R): H 8.687 8.687 8.794 -0.107 N HA C CA CB H RESID 3 (C): ----- 0.397 ----- -3.047 20.082 0.127 RESID 9 (R): ----- -0.136 ----- 0.196 -1.112 0.649 RESID 10 (G): ----- ----- ----- 0.671 ----- -0.026 RESID 16 (C): ----- 0.132 ----- -1.837 19.612 0.405 RESID 17 (R): ----- -0.178 ----- 0.137 -1.129 -0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 7 Average Difference: -0.106 +/- 0.275 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: 1.484 ppm Count: 6 Average Difference: 0.683 +/- 1.444 ppm DATA CS_STAT_INFO CB RMS: 12.587 ppm Count: 5 Average Difference: -7.759 +/- 11.081 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 6 Average Difference: -0.177 +/- 0.292 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.334 -0.071 RESID 2 (V): CA 61.845 61.845 61.537 0.308 RESID 2 (V): CB 33.231 33.231 33.052 0.179 RESID 2 (V): H 7.806 7.806 7.717 0.089 RESID 3 (C): HA 5.456 5.456 5.081 0.375 RESID 3 (C): CA 55.303 55.303 58.103 -2.800 RESID 3 (C): CB 46.230 46.230 25.674 20.556 RESID 3 (C): H 9.056 9.056 8.968 0.088 RESID 9 (R): HA 3.935 3.935 4.053 -0.118 RESID 9 (R): CA 56.923 56.923 56.511 0.412 RESID 9 (R): CB 28.289 28.289 28.674 -0.385 RESID 9 (R): H 9.481 9.481 8.805 0.676 RESID 10 (G): CA 45.275 45.275 44.718 0.557 RESID 10 (G): H 8.452 8.452 8.286 0.166 RESID 16 (C): HA 5.561 5.561 5.345 0.216 RESID 16 (C): CA 55.195 55.195 57.303 -2.108 RESID 16 (C): CB 47.716 47.716 26.629 21.087 RESID 16 (C): H 9.063 9.063 8.527 0.536 RESID 17 (R): HA 4.494 4.494 4.657 -0.163 RESID 17 (R): CA 55.611 55.611 54.911 0.700 RESID 17 (R): CB 32.734 32.734 33.466 -0.732 RESID 17 (R): H 8.687 8.687 9.020 -0.333 N HA C CA CB H RESID 3 (C): ----- 0.375 ----- -2.800 20.556 0.088 RESID 9 (R): ----- -0.118 ----- 0.412 -0.385 0.676 RESID 10 (G): ----- ----- ----- 0.557 ----- 0.166 RESID 16 (C): ----- 0.216 ----- -2.108 21.087 0.536 RESID 17 (R): ----- -0.163 ----- 0.700 -0.732 -0.333 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: 7 Average Difference: -0.119 +/- 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: 1.492 ppm Count: 6 Average Difference: 0.489 +/- 1.544 ppm DATA CS_STAT_INFO CB RMS: 13.175 ppm Count: 5 Average Difference: -8.141 +/- 11.582 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 6 Average Difference: -0.204 +/- 0.360 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.466 -0.203 RESID 2 (V): CA 61.845 61.845 61.055 0.790 RESID 2 (V): CB 33.231 33.231 33.863 -0.632 RESID 2 (V): H 7.806 7.806 7.738 0.068 RESID 3 (C): HA 5.456 5.456 5.481 -0.025 RESID 3 (C): CA 55.303 55.303 57.734 -2.432 RESID 3 (C): CB 46.230 46.230 27.079 19.151 RESID 3 (C): H 9.056 9.056 8.948 0.108 RESID 9 (R): HA 3.935 3.935 4.071 -0.136 RESID 9 (R): CA 56.923 56.923 56.788 0.135 RESID 9 (R): CB 28.289 28.289 28.611 -0.322 RESID 9 (R): H 9.481 9.481 8.995 0.486 RESID 10 (G): CA 45.275 45.275 44.803 0.472 RESID 10 (G): H 8.452 8.452 8.211 0.241 RESID 16 (C): HA 5.561 5.561 5.528 0.033 RESID 16 (C): CA 55.195 55.195 56.945 -1.750 RESID 16 (C): CB 47.716 47.716 26.816 20.900 RESID 16 (C): H 9.063 9.063 8.757 0.306 RESID 17 (R): HA 4.494 4.494 4.584 -0.090 RESID 17 (R): CA 55.611 55.611 55.181 0.430 RESID 17 (R): CB 32.734 32.734 32.818 -0.084 RESID 17 (R): H 8.687 8.687 9.057 -0.370 N HA C CA CB H RESID 3 (C): ----- -0.025 ----- -2.432 19.151 0.108 RESID 9 (R): ----- -0.136 ----- 0.135 -0.322 0.486 RESID 10 (G): ----- ----- ----- 0.472 ----- 0.241 RESID 16 (C): ----- 0.033 ----- -1.750 20.900 0.306 RESID 17 (R): ----- -0.090 ----- 0.430 -0.084 -0.370 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: 7 Average Difference: -0.015 +/- 0.251 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: 1.293 ppm Count: 6 Average Difference: 0.392 +/- 1.349 ppm DATA CS_STAT_INFO CB RMS: 12.681 ppm Count: 5 Average Difference: -7.802 +/- 11.177 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 6 Average Difference: -0.140 +/- 0.291 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.426 -0.163 RESID 2 (V): CA 61.845 61.845 61.314 0.531 RESID 2 (V): CB 33.231 33.231 33.990 -0.759 RESID 2 (V): H 7.806 7.806 7.640 0.166 RESID 3 (C): HA 5.456 5.456 5.640 -0.184 RESID 3 (C): CA 55.303 55.303 57.723 -2.420 RESID 3 (C): CB 46.230 46.230 28.986 17.244 RESID 3 (C): H 9.056 9.056 8.816 0.240 RESID 9 (R): HA 3.935 3.935 4.056 -0.121 RESID 9 (R): CA 56.923 56.923 56.848 0.075 RESID 9 (R): CB 28.289 28.289 29.070 -0.781 RESID 9 (R): H 9.481 9.481 8.950 0.531 RESID 10 (G): CA 45.275 45.275 44.684 0.591 RESID 10 (G): H 8.452 8.452 8.446 0.006 RESID 16 (C): HA 5.561 5.561 5.456 0.105 RESID 16 (C): CA 55.195 55.195 57.826 -2.631 RESID 16 (C): CB 47.716 47.716 27.367 20.349 RESID 16 (C): H 9.063 9.063 8.676 0.387 RESID 17 (R): HA 4.494 4.494 4.608 -0.114 RESID 17 (R): CA 55.611 55.611 55.629 -0.018 RESID 17 (R): CB 32.734 32.734 33.323 -0.589 RESID 17 (R): H 8.687 8.687 9.217 -0.530 N HA C CA CB H RESID 3 (C): ----- -0.184 ----- -2.420 17.244 0.240 RESID 9 (R): ----- -0.121 ----- 0.075 -0.781 0.531 RESID 10 (G): ----- ----- ----- 0.591 ----- 0.006 RESID 16 (C): ----- 0.105 ----- -2.631 20.349 0.387 RESID 17 (R): ----- -0.114 ----- -0.018 -0.589 -0.530 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 7 Average Difference: -0.005 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.495 ppm Count: 6 Average Difference: 0.645 +/- 1.477 ppm DATA CS_STAT_INFO CB RMS: 11.941 ppm Count: 5 Average Difference: -7.093 +/- 10.741 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 6 Average Difference: -0.133 +/- 0.372 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.519 -0.256 RESID 2 (V): CA 61.845 61.845 60.681 1.164 RESID 2 (V): CB 33.231 33.231 35.023 -1.792 RESID 2 (V): H 7.806 7.806 7.771 0.035 RESID 3 (C): HA 5.456 5.456 5.115 0.341 RESID 3 (C): CA 55.303 55.303 58.048 -2.745 RESID 3 (C): CB 46.230 46.230 25.968 20.262 RESID 3 (C): H 9.056 9.056 8.747 0.309 RESID 9 (R): HA 3.935 3.935 4.060 -0.125 RESID 9 (R): CA 56.923 56.923 56.522 0.401 RESID 9 (R): CB 28.289 28.289 28.775 -0.486 RESID 9 (R): H 9.481 9.481 8.798 0.683 RESID 10 (G): CA 45.275 45.275 44.581 0.694 RESID 10 (G): H 8.452 8.452 8.369 0.083 RESID 16 (C): HA 5.561 5.561 5.270 0.291 RESID 16 (C): CA 55.195 55.195 57.495 -2.300 RESID 16 (C): CB 47.716 47.716 26.436 21.280 RESID 16 (C): H 9.063 9.063 8.501 0.562 RESID 17 (R): HA 4.494 4.494 4.728 -0.234 RESID 17 (R): CA 55.611 55.611 53.457 2.154 RESID 17 (R): CB 32.734 32.734 33.503 -0.769 RESID 17 (R): H 8.687 8.687 8.923 -0.236 N HA C CA CB H RESID 3 (C): ----- 0.341 ----- -2.745 20.262 0.309 RESID 9 (R): ----- -0.125 ----- 0.401 -0.486 0.683 RESID 10 (G): ----- ----- ----- 0.694 ----- 0.083 RESID 16 (C): ----- 0.291 ----- -2.300 21.280 0.562 RESID 17 (R): ----- -0.234 ----- 2.154 -0.769 -0.236 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 7 Average Difference: -0.081 +/- 0.319 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: 1.801 ppm Count: 6 Average Difference: 0.105 +/- 1.969 ppm DATA CS_STAT_INFO CB RMS: 13.172 ppm Count: 5 Average Difference: -7.699 +/- 11.949 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 6 Average Difference: -0.239 +/- 0.346 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.648 -0.385 RESID 2 (V): CA 61.845 61.845 60.220 1.625 RESID 2 (V): CB 33.231 33.231 34.670 -1.439 RESID 2 (V): H 7.806 7.806 7.670 0.136 RESID 3 (C): HA 5.456 5.456 5.554 -0.098 RESID 3 (C): CA 55.303 55.303 57.900 -2.597 RESID 3 (C): CB 46.230 46.230 27.953 18.277 RESID 3 (C): H 9.056 9.056 8.747 0.309 RESID 9 (R): HA 3.935 3.935 4.089 -0.154 RESID 9 (R): CA 56.923 56.923 56.867 0.056 RESID 9 (R): CB 28.289 28.289 28.702 -0.413 RESID 9 (R): H 9.481 9.481 9.143 0.338 RESID 10 (G): CA 45.275 45.275 44.682 0.593 RESID 10 (G): H 8.452 8.452 8.237 0.215 RESID 16 (C): HA 5.561 5.561 5.618 -0.057 RESID 16 (C): CA 55.195 55.195 57.472 -2.277 RESID 16 (C): CB 47.716 47.716 27.577 20.139 RESID 16 (C): H 9.063 9.063 8.769 0.294 RESID 17 (R): HA 4.494 4.494 4.686 -0.192 RESID 17 (R): CA 55.611 55.611 54.816 0.795 RESID 17 (R): CB 32.734 32.734 32.897 -0.163 RESID 17 (R): H 8.687 8.687 9.266 -0.579 N HA C CA CB H RESID 3 (C): ----- -0.098 ----- -2.597 18.277 0.309 RESID 9 (R): ----- -0.154 ----- 0.056 -0.413 0.338 RESID 10 (G): ----- ----- ----- 0.593 ----- 0.215 RESID 16 (C): ----- -0.057 ----- -2.277 20.139 0.294 RESID 17 (R): ----- -0.192 ----- 0.795 -0.163 -0.579 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 7 Average Difference: 0.059 +/- 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: 1.610 ppm Count: 6 Average Difference: 0.301 +/- 1.733 ppm DATA CS_STAT_INFO CB RMS: 12.181 ppm Count: 5 Average Difference: -7.280 +/- 10.919 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 6 Average Difference: -0.119 +/- 0.350 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.313 -0.050 RESID 2 (V): CA 61.845 61.845 61.918 -0.073 RESID 2 (V): CB 33.231 33.231 32.361 0.870 RESID 2 (V): H 7.806 7.806 7.658 0.148 RESID 3 (C): HA 5.456 5.456 5.383 0.073 RESID 3 (C): CA 55.303 55.303 58.026 -2.723 RESID 3 (C): CB 46.230 46.230 27.799 18.431 RESID 3 (C): H 9.056 9.056 8.950 0.106 RESID 9 (R): HA 3.935 3.935 4.068 -0.133 RESID 9 (R): CA 56.923 56.923 56.955 -0.032 RESID 9 (R): CB 28.289 28.289 29.334 -1.045 RESID 9 (R): H 9.481 9.481 9.070 0.411 RESID 10 (G): CA 45.275 45.275 44.882 0.394 RESID 10 (G): H 8.452 8.452 8.300 0.152 RESID 16 (C): HA 5.561 5.561 5.565 -0.004 RESID 16 (C): CA 55.195 55.195 57.046 -1.851 RESID 16 (C): CB 47.716 47.716 28.542 19.174 RESID 16 (C): H 9.063 9.063 8.718 0.345 RESID 17 (R): HA 4.494 4.494 4.651 -0.157 RESID 17 (R): CA 55.611 55.611 54.934 0.677 RESID 17 (R): CB 32.734 32.734 32.616 0.118 RESID 17 (R): H 8.687 8.687 9.028 -0.341 N HA C CA CB H RESID 3 (C): ----- 0.073 ----- -2.723 18.431 0.106 RESID 9 (R): ----- -0.133 ----- -0.032 -1.045 0.411 RESID 10 (G): ----- ----- ----- 0.394 ----- 0.152 RESID 16 (C): ----- -0.004 ----- -1.851 19.174 0.345 RESID 17 (R): ----- -0.157 ----- 0.677 0.118 -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: 0.213 ppm Count: 7 Average Difference: -0.024 +/- 0.229 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: 1.382 ppm Count: 6 Average Difference: 0.601 +/- 1.363 ppm DATA CS_STAT_INFO CB RMS: 11.910 ppm Count: 5 Average Difference: -7.510 +/- 10.335 ppm DATA CS_STAT_INFO HN RMS: 0.277 ppm Count: 6 Average Difference: -0.137 +/- 0.264 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.306 -0.043 RESID 2 (V): CA 61.845 61.845 61.791 0.054 RESID 2 (V): CB 33.231 33.231 32.194 1.037 RESID 2 (V): H 7.806 7.806 7.722 0.084 RESID 3 (C): HA 5.456 5.456 5.600 -0.144 RESID 3 (C): CA 55.303 55.303 57.963 -2.660 RESID 3 (C): CB 46.230 46.230 29.110 17.120 RESID 3 (C): H 9.056 9.056 8.925 0.131 RESID 9 (R): HA 3.935 3.935 4.087 -0.152 RESID 9 (R): CA 56.923 56.923 56.133 0.791 RESID 9 (R): CB 28.289 28.289 28.652 -0.363 RESID 9 (R): H 9.481 9.481 9.033 0.448 RESID 10 (G): CA 45.275 45.275 44.742 0.533 RESID 10 (G): H 8.452 8.452 8.355 0.097 RESID 16 (C): HA 5.561 5.561 5.745 -0.184 RESID 16 (C): CA 55.195 55.195 57.823 -2.628 RESID 16 (C): CB 47.716 47.716 30.035 17.681 RESID 16 (C): H 9.063 9.063 8.638 0.425 RESID 17 (R): HA 4.494 4.494 4.624 -0.130 RESID 17 (R): CA 55.611 55.611 55.453 0.158 RESID 17 (R): CB 32.734 32.734 33.184 -0.450 RESID 17 (R): H 8.687 8.687 9.191 -0.504 N HA C CA CB H RESID 3 (C): ----- -0.144 ----- -2.660 17.120 0.131 RESID 9 (R): ----- -0.152 ----- 0.791 -0.363 0.448 RESID 10 (G): ----- ----- ----- 0.533 ----- 0.097 RESID 16 (C): ----- -0.184 ----- -2.628 17.681 0.425 RESID 17 (R): ----- -0.130 ----- 0.158 -0.450 -0.504 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: 7 Average Difference: 0.012 +/- 0.266 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: 1.577 ppm Count: 6 Average Difference: 0.625 +/- 1.586 ppm DATA CS_STAT_INFO CB RMS: 11.019 ppm Count: 5 Average Difference: -7.005 +/- 9.510 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 6 Average Difference: -0.114 +/- 0.344 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.527 -0.264 RESID 2 (V): CA 61.845 61.845 60.348 1.497 RESID 2 (V): CB 33.231 33.231 34.796 -1.565 RESID 2 (V): H 7.806 7.806 7.746 0.060 RESID 3 (C): HA 5.456 5.456 5.339 0.117 RESID 3 (C): CA 55.303 55.303 57.820 -2.517 RESID 3 (C): CB 46.230 46.230 29.007 17.223 RESID 3 (C): H 9.056 9.056 8.699 0.357 RESID 9 (R): HA 3.935 3.935 4.067 -0.132 RESID 9 (R): CA 56.923 56.923 56.784 0.139 RESID 9 (R): CB 28.289 28.289 29.189 -0.900 RESID 9 (R): H 9.481 9.481 8.748 0.733 RESID 10 (G): CA 45.275 45.275 44.608 0.666 RESID 10 (G): H 8.452 8.452 8.502 -0.050 RESID 16 (C): HA 5.561 5.561 5.405 0.156 RESID 16 (C): CA 55.195 55.195 57.361 -2.166 RESID 16 (C): CB 47.716 47.716 27.280 20.436 RESID 16 (C): H 9.063 9.063 8.628 0.435 RESID 17 (R): HA 4.494 4.494 4.630 -0.136 RESID 17 (R): CA 55.611 55.611 55.718 -0.107 RESID 17 (R): CB 32.734 32.734 33.966 -1.232 RESID 17 (R): H 8.687 8.687 9.248 -0.561 N HA C CA CB H RESID 3 (C): ----- 0.117 ----- -2.517 17.223 0.357 RESID 9 (R): ----- -0.132 ----- 0.139 -0.900 0.733 RESID 10 (G): ----- ----- ----- 0.666 ----- -0.050 RESID 16 (C): ----- 0.156 ----- -2.166 20.436 0.435 RESID 17 (R): ----- -0.136 ----- -0.107 -1.232 -0.561 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 7 Average Difference: -0.037 +/- 0.271 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: 1.514 ppm Count: 6 Average Difference: 0.414 +/- 1.595 ppm DATA CS_STAT_INFO CB RMS: 11.992 ppm Count: 5 Average Difference: -6.792 +/- 11.049 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 6 Average Difference: -0.162 +/- 0.451 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.397 -0.134 RESID 2 (V): CA 61.845 61.845 61.392 0.453 RESID 2 (V): CB 33.231 33.231 33.472 -0.241 RESID 2 (V): H 7.806 7.806 7.721 0.085 RESID 3 (C): HA 5.456 5.456 5.572 -0.116 RESID 3 (C): CA 55.303 55.303 57.876 -2.573 RESID 3 (C): CB 46.230 46.230 26.985 19.245 RESID 3 (C): H 9.056 9.056 8.864 0.192 RESID 9 (R): HA 3.935 3.935 4.096 -0.161 RESID 9 (R): CA 56.923 56.923 57.034 -0.111 RESID 9 (R): CB 28.289 28.289 29.229 -0.940 RESID 9 (R): H 9.481 9.481 9.171 0.310 RESID 10 (G): CA 45.275 45.275 44.912 0.363 RESID 10 (G): H 8.452 8.452 8.370 0.082 RESID 16 (C): HA 5.561 5.561 5.482 0.079 RESID 16 (C): CA 55.195 55.195 57.724 -2.529 RESID 16 (C): CB 47.716 47.716 27.866 19.850 RESID 16 (C): H 9.063 9.063 8.702 0.361 RESID 17 (R): HA 4.494 4.494 4.574 -0.080 RESID 17 (R): CA 55.611 55.611 55.693 -0.082 RESID 17 (R): CB 32.734 32.734 33.563 -0.829 RESID 17 (R): H 8.687 8.687 8.928 -0.241 N HA C CA CB H RESID 3 (C): ----- -0.116 ----- -2.573 19.245 0.192 RESID 9 (R): ----- -0.161 ----- -0.111 -0.940 0.310 RESID 10 (G): ----- ----- ----- 0.363 ----- 0.082 RESID 16 (C): ----- 0.079 ----- -2.529 19.850 0.361 RESID 17 (R): ----- -0.080 ----- -0.082 -0.829 -0.241 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 7 Average Difference: -0.001 +/- 0.233 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: 1.493 ppm Count: 6 Average Difference: 0.746 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 12.378 ppm Count: 5 Average Difference: -7.417 +/- 11.079 ppm DATA CS_STAT_INFO HN RMS: 0.236 ppm Count: 6 Average Difference: -0.132 +/- 0.215 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.450 -0.187 RESID 2 (V): CA 61.845 61.845 60.913 0.932 RESID 2 (V): CB 33.231 33.231 34.773 -1.542 RESID 2 (V): H 7.806 7.806 7.708 0.098 RESID 3 (C): HA 5.456 5.456 5.522 -0.066 RESID 3 (C): CA 55.303 55.303 57.784 -2.481 RESID 3 (C): CB 46.230 46.230 27.873 18.357 RESID 3 (C): H 9.056 9.056 8.735 0.321 RESID 9 (R): HA 3.935 3.935 4.168 -0.233 RESID 9 (R): CA 56.923 56.923 56.456 0.467 RESID 9 (R): CB 28.289 28.289 29.461 -1.172 RESID 9 (R): H 9.481 9.481 9.047 0.434 RESID 10 (G): CA 45.275 45.275 45.146 0.129 RESID 10 (G): H 8.452 8.452 8.349 0.103 RESID 16 (C): HA 5.561 5.561 5.688 -0.127 RESID 16 (C): CA 55.195 55.195 57.070 -1.875 RESID 16 (C): CB 47.716 47.716 28.374 19.342 RESID 16 (C): H 9.063 9.063 8.730 0.333 RESID 17 (R): HA 4.494 4.494 4.587 -0.093 RESID 17 (R): CA 55.611 55.611 55.169 0.442 RESID 17 (R): CB 32.734 32.734 32.638 0.096 RESID 17 (R): H 8.687 8.687 9.014 -0.327 N HA C CA CB H RESID 3 (C): ----- -0.066 ----- -2.481 18.357 0.321 RESID 9 (R): ----- -0.233 ----- 0.467 -1.172 0.434 RESID 10 (G): ----- ----- ----- 0.129 ----- 0.103 RESID 16 (C): ----- -0.127 ----- -1.875 19.342 0.333 RESID 17 (R): ----- -0.093 ----- 0.442 0.096 -0.327 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 7 Average Difference: 0.042 +/- 0.245 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.352 ppm Count: 6 Average Difference: 0.397 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 11.957 ppm Count: 5 Average Difference: -7.016 +/- 10.825 ppm DATA CS_STAT_INFO HN RMS: 0.297 ppm Count: 6 Average Difference: -0.160 +/- 0.274 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.612 -0.349 RESID 2 (V): CA 61.845 61.845 61.095 0.750 RESID 2 (V): CB 33.231 33.231 33.443 -0.212 RESID 2 (V): H 7.806 7.806 7.749 0.057 RESID 3 (C): HA 5.456 5.456 5.562 -0.106 RESID 3 (C): CA 55.303 55.303 57.762 -2.459 RESID 3 (C): CB 46.230 46.230 29.898 16.332 RESID 3 (C): H 9.056 9.056 8.800 0.256 RESID 9 (R): HA 3.935 3.935 4.085 -0.150 RESID 9 (R): CA 56.923 56.923 56.939 -0.016 RESID 9 (R): CB 28.289 28.289 28.745 -0.456 RESID 9 (R): H 9.481 9.481 9.108 0.373 RESID 10 (G): CA 45.275 45.275 44.810 0.465 RESID 10 (G): H 8.452 8.452 8.179 0.273 RESID 16 (C): HA 5.561 5.561 5.747 -0.186 RESID 16 (C): CA 55.195 55.195 57.081 -1.886 RESID 16 (C): CB 47.716 47.716 29.670 18.046 RESID 16 (C): H 9.063 9.063 8.749 0.314 RESID 17 (R): HA 4.494 4.494 4.706 -0.212 RESID 17 (R): CA 55.611 55.611 55.301 0.310 RESID 17 (R): CB 32.734 32.734 33.160 -0.426 RESID 17 (R): H 8.687 8.687 9.297 -0.610 N HA C CA CB H RESID 3 (C): ----- -0.106 ----- -2.459 16.332 0.256 RESID 9 (R): ----- -0.150 ----- -0.016 -0.456 0.373 RESID 10 (G): ----- ----- ----- 0.465 ----- 0.273 RESID 16 (C): ----- -0.186 ----- -1.886 18.046 0.314 RESID 17 (R): ----- -0.212 ----- 0.310 -0.426 -0.610 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: 7 Average Difference: 0.068 +/- 0.292 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: 1.321 ppm Count: 6 Average Difference: 0.473 +/- 1.352 ppm DATA CS_STAT_INFO CB RMS: 10.889 ppm Count: 5 Average Difference: -6.657 +/- 9.634 ppm DATA CS_STAT_INFO HN RMS: 0.354 ppm Count: 6 Average Difference: -0.110 +/- 0.369 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.263 4.263 4.450 -0.187 RESID 2 (V): CA 61.845 61.845 59.967 1.878 RESID 2 (V): CB 33.231 33.231 31.226 2.006 RESID 2 (V): H 7.806 7.806 7.727 0.079 RESID 3 (C): HA 5.456 5.456 4.887 0.569 RESID 3 (C): CA 55.303 55.303 58.861 -3.558 RESID 3 (C): CB 46.230 46.230 25.482 20.748 RESID 3 (C): H 9.056 9.056 8.899 0.157 RESID 9 (R): HA 3.935 3.935 4.061 -0.126 RESID 9 (R): CA 56.923 56.923 56.743 0.180 RESID 9 (R): CB 28.289 28.289 28.344 -0.055 RESID 9 (R): H 9.481 9.481 9.253 0.228 RESID 10 (G): CA 45.275 45.275 45.010 0.265 RESID 10 (G): H 8.452 8.452 8.234 0.218 RESID 16 (C): HA 5.561 5.561 5.010 0.551 RESID 16 (C): CA 55.195 55.195 58.337 -3.142 RESID 16 (C): CB 47.716 47.716 26.026 21.689 RESID 16 (C): H 9.063 9.063 8.830 0.233 RESID 17 (R): HA 4.494 4.494 4.721 -0.227 RESID 17 (R): CA 55.611 55.611 54.527 1.084 RESID 17 (R): CB 32.734 32.734 32.374 0.360 RESID 17 (R): H 8.687 8.687 8.852 -0.165 N HA C CA CB H RESID 3 (C): ----- 0.569 ----- -3.558 20.748 0.157 RESID 9 (R): ----- -0.126 ----- 0.180 -0.055 0.228 RESID 10 (G): ----- ----- ----- 0.265 ----- 0.218 RESID 16 (C): ----- 0.551 ----- -3.142 21.689 0.233 RESID 17 (R): ----- -0.227 ----- 1.084 0.360 -0.165 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 7 Average Difference: -0.154 +/- 0.378 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: 2.134 ppm Count: 6 Average Difference: 0.549 +/- 2.259 ppm DATA CS_STAT_INFO CB RMS: 13.454 ppm Count: 5 Average Difference: -8.950 +/- 11.231 ppm DATA CS_STAT_INFO HN RMS: 0.188 ppm Count: 6 Average Difference: -0.125 +/- 0.154 ppm