For BMRB entry 19573: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.001 0.083 RESID 3 (P): HA 4.486 4.486 4.684 -0.198 RESID 4 (L): HA 4.357 4.357 4.870 -0.513 RESID 4 (L): H 8.280 8.280 8.354 -0.074 RESID 5 (A): HA 4.522 4.522 4.713 -0.191 RESID 5 (A): H 7.671 7.671 8.246 -0.575 RESID 6 (G): H 8.260 8.260 8.775 -0.515 RESID 7 (E): HA 4.596 4.596 4.604 -0.008 RESID 7 (E): H 8.347 8.347 7.582 0.765 RESID 8 (E): HA 3.822 3.822 4.161 -0.339 RESID 8 (E): H 7.932 7.932 8.720 -0.788 RESID 9 (M): HA 4.416 4.416 4.608 -0.192 RESID 9 (M): H 7.108 7.108 7.797 -0.689 RESID 10 (G): H 8.759 8.759 7.859 0.900 RESID 11 (G): H 6.499 6.499 8.094 -1.595 RESID 12 (I): HA 4.593 4.593 4.288 0.305 RESID 12 (I): H 8.216 8.216 8.431 -0.215 RESID 13 (T): HA 4.687 4.687 4.503 0.184 RESID 13 (T): H 8.575 8.575 7.301 1.274 N HA C CA CB H RESID 3 (P): ----- -0.198 ----- ----- ----- ----- RESID 4 (L): ----- -0.513 ----- ----- ----- -0.074 RESID 5 (A): ----- -0.191 ----- ----- ----- -0.575 RESID 6 (G): ----- ----- ----- ----- ----- -0.515 RESID 7 (E): ----- -0.008 ----- ----- ----- 0.765 RESID 8 (E): ----- -0.339 ----- ----- ----- -0.788 RESID 9 (M): ----- -0.192 ----- ----- ----- -0.689 RESID 10 (G): ----- ----- ----- ----- ----- 0.900 RESID 11 (G): ----- ----- ----- ----- ----- -1.595 RESID 12 (I): ----- 0.305 ----- ----- ----- -0.215 RESID 13 (T): ----- 0.184 ----- ----- ----- 1.274 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.521 ppm Count: 16 Average Difference: 0.167 +/- 0.510 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.815 ppm Count: 11 Average Difference: 0.130 +/- 0.844 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.139 -0.055 RESID 3 (P): HA 4.486 4.486 4.645 -0.159 RESID 4 (L): HA 4.357 4.357 4.893 -0.536 RESID 4 (L): H 8.280 8.280 8.204 0.076 RESID 5 (A): HA 4.522 4.522 4.717 -0.195 RESID 5 (A): H 7.671 7.671 8.270 -0.599 RESID 6 (G): H 8.260 8.260 8.802 -0.542 RESID 7 (E): HA 4.596 4.596 4.621 -0.025 RESID 7 (E): H 8.347 8.347 7.501 0.846 RESID 8 (E): HA 3.822 3.822 4.124 -0.302 RESID 8 (E): H 7.932 7.932 8.691 -0.759 RESID 9 (M): HA 4.416 4.416 4.537 -0.121 RESID 9 (M): H 7.108 7.108 7.829 -0.721 RESID 10 (G): H 8.759 8.759 7.955 0.804 RESID 11 (G): H 6.499 6.499 8.463 -1.964 RESID 12 (I): HA 4.593 4.593 4.254 0.339 RESID 12 (I): H 8.216 8.216 8.407 -0.191 RESID 13 (T): HA 4.687 4.687 4.489 0.198 RESID 13 (T): H 8.575 8.575 7.309 1.266 N HA C CA CB H RESID 3 (P): ----- -0.159 ----- ----- ----- ----- RESID 4 (L): ----- -0.536 ----- ----- ----- 0.076 RESID 5 (A): ----- -0.195 ----- ----- ----- -0.599 RESID 6 (G): ----- ----- ----- ----- ----- -0.542 RESID 7 (E): ----- -0.025 ----- ----- ----- 0.846 RESID 8 (E): ----- -0.302 ----- ----- ----- -0.759 RESID 9 (M): ----- -0.121 ----- ----- ----- -0.721 RESID 10 (G): ----- ----- ----- ----- ----- 0.804 RESID 11 (G): ----- ----- ----- ----- ----- -1.964 RESID 12 (I): ----- 0.339 ----- ----- ----- -0.191 RESID 13 (T): ----- 0.198 ----- ----- ----- 1.266 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 16 Average Difference: 0.136 +/- 0.491 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.885 ppm Count: 11 Average Difference: 0.167 +/- 0.911 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.125 -0.041 RESID 3 (P): HA 4.486 4.486 4.653 -0.167 RESID 4 (L): HA 4.357 4.357 4.891 -0.534 RESID 4 (L): H 8.280 8.280 8.222 0.058 RESID 5 (A): HA 4.522 4.522 4.718 -0.196 RESID 5 (A): H 7.671 7.671 8.269 -0.598 RESID 6 (G): H 8.260 8.260 8.794 -0.534 RESID 7 (E): HA 4.596 4.596 4.614 -0.018 RESID 7 (E): H 8.347 8.347 7.507 0.840 RESID 8 (E): HA 3.822 3.822 4.146 -0.324 RESID 8 (E): H 7.932 7.932 8.712 -0.780 RESID 9 (M): HA 4.416 4.416 4.589 -0.173 RESID 9 (M): H 7.108 7.108 7.848 -0.740 RESID 10 (G): H 8.759 8.759 7.938 0.821 RESID 11 (G): H 6.499 6.499 8.454 -1.955 RESID 12 (I): HA 4.593 4.593 4.252 0.341 RESID 12 (I): H 8.216 8.216 8.408 -0.192 RESID 13 (T): HA 4.687 4.687 4.530 0.157 RESID 13 (T): H 8.575 8.575 7.307 1.268 N HA C CA CB H RESID 3 (P): ----- -0.167 ----- ----- ----- ----- RESID 4 (L): ----- -0.534 ----- ----- ----- 0.058 RESID 5 (A): ----- -0.196 ----- ----- ----- -0.598 RESID 6 (G): ----- ----- ----- ----- ----- -0.534 RESID 7 (E): ----- -0.018 ----- ----- ----- 0.840 RESID 8 (E): ----- -0.324 ----- ----- ----- -0.780 RESID 9 (M): ----- -0.173 ----- ----- ----- -0.740 RESID 10 (G): ----- ----- ----- ----- ----- 0.821 RESID 11 (G): ----- ----- ----- ----- ----- -1.955 RESID 12 (I): ----- 0.341 ----- ----- ----- -0.192 RESID 13 (T): ----- 0.157 ----- ----- ----- 1.268 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 16 Average Difference: 0.143 +/- 0.490 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.887 ppm Count: 11 Average Difference: 0.169 +/- 0.913 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 7.965 0.119 RESID 3 (P): HA 4.486 4.486 4.630 -0.144 RESID 4 (L): HA 4.357 4.357 4.898 -0.541 RESID 4 (L): H 8.280 8.280 8.306 -0.026 RESID 5 (A): HA 4.522 4.522 4.694 -0.172 RESID 5 (A): H 7.671 7.671 8.222 -0.551 RESID 6 (G): H 8.260 8.260 8.765 -0.505 RESID 7 (E): HA 4.596 4.596 4.585 0.011 RESID 7 (E): H 8.347 8.347 7.646 0.701 RESID 8 (E): HA 3.822 3.822 4.184 -0.362 RESID 8 (E): H 7.932 7.932 8.696 -0.764 RESID 9 (M): HA 4.416 4.416 4.624 -0.208 RESID 9 (M): H 7.108 7.108 7.782 -0.674 RESID 10 (G): H 8.759 8.759 7.836 0.923 RESID 11 (G): H 6.499 6.499 7.951 -1.452 RESID 12 (I): HA 4.593 4.593 4.261 0.332 RESID 12 (I): H 8.216 8.216 8.465 -0.249 RESID 13 (T): HA 4.687 4.687 4.583 0.104 RESID 13 (T): H 8.575 8.575 7.326 1.249 N HA C CA CB H RESID 3 (P): ----- -0.144 ----- ----- ----- ----- RESID 4 (L): ----- -0.541 ----- ----- ----- -0.026 RESID 5 (A): ----- -0.172 ----- ----- ----- -0.551 RESID 6 (G): ----- ----- ----- ----- ----- -0.505 RESID 7 (E): ----- 0.011 ----- ----- ----- 0.701 RESID 8 (E): ----- -0.362 ----- ----- ----- -0.764 RESID 9 (M): ----- -0.208 ----- ----- ----- -0.674 RESID 10 (G): ----- ----- ----- ----- ----- 0.923 RESID 11 (G): ----- ----- ----- ----- ----- -1.452 RESID 12 (I): ----- 0.332 ----- ----- ----- -0.249 RESID 13 (T): ----- 0.104 ----- ----- ----- 1.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 16 Average Difference: 0.168 +/- 0.488 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.779 ppm Count: 11 Average Difference: 0.112 +/- 0.809 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.089 -0.005 RESID 3 (P): HA 4.486 4.486 4.597 -0.111 RESID 4 (L): HA 4.357 4.357 4.712 -0.355 RESID 4 (L): H 8.280 8.280 7.995 0.285 RESID 5 (A): HA 4.522 4.522 4.710 -0.188 RESID 5 (A): H 7.671 7.671 8.235 -0.564 RESID 6 (G): H 8.260 8.260 8.769 -0.509 RESID 7 (E): HA 4.596 4.596 4.653 -0.057 RESID 7 (E): H 8.347 8.347 7.549 0.798 RESID 8 (E): HA 3.822 3.822 4.130 -0.308 RESID 8 (E): H 7.932 7.932 8.719 -0.787 RESID 9 (M): HA 4.416 4.416 4.601 -0.185 RESID 9 (M): H 7.108 7.108 7.809 -0.701 RESID 10 (G): H 8.759 8.759 7.908 0.851 RESID 11 (G): H 6.499 6.499 8.037 -1.538 RESID 12 (I): HA 4.593 4.593 4.271 0.322 RESID 12 (I): H 8.216 8.216 8.422 -0.206 RESID 13 (T): HA 4.687 4.687 4.515 0.172 RESID 13 (T): H 8.575 8.575 7.329 1.246 N HA C CA CB H RESID 3 (P): ----- -0.111 ----- ----- ----- ----- RESID 4 (L): ----- -0.355 ----- ----- ----- 0.285 RESID 5 (A): ----- -0.188 ----- ----- ----- -0.564 RESID 6 (G): ----- ----- ----- ----- ----- -0.509 RESID 7 (E): ----- -0.057 ----- ----- ----- 0.798 RESID 8 (E): ----- -0.308 ----- ----- ----- -0.787 RESID 9 (M): ----- -0.185 ----- ----- ----- -0.701 RESID 10 (G): ----- ----- ----- ----- ----- 0.851 RESID 11 (G): ----- ----- ----- ----- ----- -1.538 RESID 12 (I): ----- 0.322 ----- ----- ----- -0.206 RESID 13 (T): ----- 0.172 ----- ----- ----- 1.246 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 16 Average Difference: 0.147 +/- 0.494 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.803 ppm Count: 11 Average Difference: 0.103 +/- 0.835 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.128 -0.044 RESID 3 (P): HA 4.486 4.486 4.700 -0.214 RESID 4 (L): HA 4.357 4.357 4.873 -0.516 RESID 4 (L): H 8.280 8.280 8.320 -0.040 RESID 5 (A): HA 4.522 4.522 4.738 -0.216 RESID 5 (A): H 7.671 7.671 8.292 -0.621 RESID 6 (G): H 8.260 8.260 8.750 -0.490 RESID 7 (E): HA 4.596 4.596 4.589 0.007 RESID 7 (E): H 8.347 8.347 7.463 0.884 RESID 8 (E): HA 3.822 3.822 4.154 -0.332 RESID 8 (E): H 7.932 7.932 8.703 -0.771 RESID 9 (M): HA 4.416 4.416 4.573 -0.157 RESID 9 (M): H 7.108 7.108 7.768 -0.660 RESID 10 (G): H 8.759 8.759 8.075 0.684 RESID 11 (G): H 6.499 6.499 7.919 -1.420 RESID 12 (I): HA 4.593 4.593 4.286 0.307 RESID 12 (I): H 8.216 8.216 8.376 -0.160 RESID 13 (T): HA 4.687 4.687 4.510 0.177 RESID 13 (T): H 8.575 8.575 7.423 1.152 N HA C CA CB H RESID 3 (P): ----- -0.214 ----- ----- ----- ----- RESID 4 (L): ----- -0.516 ----- ----- ----- -0.040 RESID 5 (A): ----- -0.216 ----- ----- ----- -0.621 RESID 6 (G): ----- ----- ----- ----- ----- -0.490 RESID 7 (E): ----- 0.007 ----- ----- ----- 0.884 RESID 8 (E): ----- -0.332 ----- ----- ----- -0.771 RESID 9 (M): ----- -0.157 ----- ----- ----- -0.660 RESID 10 (G): ----- ----- ----- ----- ----- 0.684 RESID 11 (G): ----- ----- ----- ----- ----- -1.420 RESID 12 (I): ----- 0.307 ----- ----- ----- -0.160 RESID 13 (T): ----- 0.177 ----- ----- ----- 1.152 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 16 Average Difference: 0.152 +/- 0.507 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.755 ppm Count: 11 Average Difference: 0.135 +/- 0.780 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.132 -0.048 RESID 3 (P): HA 4.486 4.486 4.706 -0.220 RESID 4 (L): HA 4.357 4.357 4.878 -0.521 RESID 4 (L): H 8.280 8.280 8.249 0.031 RESID 5 (A): HA 4.522 4.522 4.751 -0.229 RESID 5 (A): H 7.671 7.671 8.311 -0.640 RESID 6 (G): H 8.260 8.260 8.800 -0.540 RESID 7 (E): HA 4.596 4.596 4.579 0.017 RESID 7 (E): H 8.347 8.347 7.451 0.896 RESID 8 (E): HA 3.822 3.822 4.156 -0.334 RESID 8 (E): H 7.932 7.932 8.710 -0.778 RESID 9 (M): HA 4.416 4.416 4.570 -0.154 RESID 9 (M): H 7.108 7.108 7.830 -0.722 RESID 10 (G): H 8.759 8.759 7.987 0.772 RESID 11 (G): H 6.499 6.499 7.894 -1.395 RESID 12 (I): HA 4.593 4.593 4.282 0.311 RESID 12 (I): H 8.216 8.216 8.444 -0.228 RESID 13 (T): HA 4.687 4.687 4.530 0.157 RESID 13 (T): H 8.575 8.575 7.348 1.227 N HA C CA CB H RESID 3 (P): ----- -0.220 ----- ----- ----- ----- RESID 4 (L): ----- -0.521 ----- ----- ----- 0.031 RESID 5 (A): ----- -0.229 ----- ----- ----- -0.640 RESID 6 (G): ----- ----- ----- ----- ----- -0.540 RESID 7 (E): ----- 0.017 ----- ----- ----- 0.896 RESID 8 (E): ----- -0.334 ----- ----- ----- -0.778 RESID 9 (M): ----- -0.154 ----- ----- ----- -0.722 RESID 10 (G): ----- ----- ----- ----- ----- 0.772 RESID 11 (G): ----- ----- ----- ----- ----- -1.395 RESID 12 (I): ----- 0.311 ----- ----- ----- -0.228 RESID 13 (T): ----- 0.157 ----- ----- ----- 1.227 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 16 Average Difference: 0.154 +/- 0.506 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.782 ppm Count: 11 Average Difference: 0.130 +/- 0.809 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.131 -0.047 RESID 3 (P): HA 4.486 4.486 4.706 -0.220 RESID 4 (L): HA 4.357 4.357 4.875 -0.518 RESID 4 (L): H 8.280 8.280 8.325 -0.045 RESID 5 (A): HA 4.522 4.522 4.739 -0.217 RESID 5 (A): H 7.671 7.671 8.295 -0.624 RESID 6 (G): H 8.260 8.260 8.762 -0.502 RESID 7 (E): HA 4.596 4.596 4.610 -0.014 RESID 7 (E): H 8.347 8.347 7.414 0.933 RESID 8 (E): HA 3.822 3.822 4.181 -0.359 RESID 8 (E): H 7.932 7.932 8.768 -0.836 RESID 9 (M): HA 4.416 4.416 4.602 -0.186 RESID 9 (M): H 7.108 7.108 7.769 -0.661 RESID 10 (G): H 8.759 8.759 8.065 0.694 RESID 11 (G): H 6.499 6.499 7.897 -1.398 RESID 12 (I): HA 4.593 4.593 4.252 0.341 RESID 12 (I): H 8.216 8.216 8.409 -0.193 RESID 13 (T): HA 4.687 4.687 4.509 0.178 RESID 13 (T): H 8.575 8.575 7.315 1.260 N HA C CA CB H RESID 3 (P): ----- -0.220 ----- ----- ----- ----- RESID 4 (L): ----- -0.518 ----- ----- ----- -0.045 RESID 5 (A): ----- -0.217 ----- ----- ----- -0.624 RESID 6 (G): ----- ----- ----- ----- ----- -0.502 RESID 7 (E): ----- -0.014 ----- ----- ----- 0.933 RESID 8 (E): ----- -0.359 ----- ----- ----- -0.836 RESID 9 (M): ----- -0.186 ----- ----- ----- -0.661 RESID 10 (G): ----- ----- ----- ----- ----- 0.694 RESID 11 (G): ----- ----- ----- ----- ----- -1.398 RESID 12 (I): ----- 0.341 ----- ----- ----- -0.193 RESID 13 (T): ----- 0.178 ----- ----- ----- 1.260 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 16 Average Difference: 0.156 +/- 0.509 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 11 Average Difference: 0.129 +/- 0.808 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.126 -0.042 RESID 3 (P): HA 4.486 4.486 4.700 -0.214 RESID 4 (L): HA 4.357 4.357 4.877 -0.520 RESID 4 (L): H 8.280 8.280 8.329 -0.049 RESID 5 (A): HA 4.522 4.522 4.745 -0.223 RESID 5 (A): H 7.671 7.671 8.301 -0.630 RESID 6 (G): H 8.260 8.260 8.776 -0.516 RESID 7 (E): HA 4.596 4.596 4.584 0.012 RESID 7 (E): H 8.347 8.347 7.460 0.887 RESID 8 (E): HA 3.822 3.822 4.164 -0.342 RESID 8 (E): H 7.932 7.932 8.707 -0.775 RESID 9 (M): HA 4.416 4.416 4.592 -0.176 RESID 9 (M): H 7.108 7.108 7.823 -0.715 RESID 10 (G): H 8.759 8.759 8.020 0.739 RESID 11 (G): H 6.499 6.499 7.905 -1.406 RESID 12 (I): HA 4.593 4.593 4.280 0.313 RESID 12 (I): H 8.216 8.216 8.445 -0.229 RESID 13 (T): HA 4.687 4.687 4.536 0.151 RESID 13 (T): H 8.575 8.575 7.321 1.254 N HA C CA CB H RESID 3 (P): ----- -0.214 ----- ----- ----- ----- RESID 4 (L): ----- -0.520 ----- ----- ----- -0.049 RESID 5 (A): ----- -0.223 ----- ----- ----- -0.630 RESID 6 (G): ----- ----- ----- ----- ----- -0.516 RESID 7 (E): ----- 0.012 ----- ----- ----- 0.887 RESID 8 (E): ----- -0.342 ----- ----- ----- -0.775 RESID 9 (M): ----- -0.176 ----- ----- ----- -0.715 RESID 10 (G): ----- ----- ----- ----- ----- 0.739 RESID 11 (G): ----- ----- ----- ----- ----- -1.406 RESID 12 (I): ----- 0.313 ----- ----- ----- -0.229 RESID 13 (T): ----- 0.151 ----- ----- ----- 1.254 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.515 ppm Count: 16 Average Difference: 0.156 +/- 0.507 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.781 ppm Count: 11 Average Difference: 0.135 +/- 0.807 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.156 -0.072 RESID 3 (P): HA 4.486 4.486 4.653 -0.167 RESID 4 (L): HA 4.357 4.357 4.893 -0.536 RESID 4 (L): H 8.280 8.280 8.256 0.024 RESID 5 (A): HA 4.522 4.522 4.735 -0.213 RESID 5 (A): H 7.671 7.671 8.302 -0.631 RESID 6 (G): H 8.260 8.260 8.787 -0.527 RESID 7 (E): HA 4.596 4.596 4.590 0.006 RESID 7 (E): H 8.347 8.347 7.541 0.806 RESID 8 (E): HA 3.822 3.822 4.171 -0.349 RESID 8 (E): H 7.932 7.932 8.690 -0.758 RESID 9 (M): HA 4.416 4.416 4.576 -0.160 RESID 9 (M): H 7.108 7.108 7.797 -0.689 RESID 10 (G): H 8.759 8.759 8.033 0.726 RESID 11 (G): H 6.499 6.499 7.897 -1.398 RESID 12 (I): HA 4.593 4.593 4.288 0.305 RESID 12 (I): H 8.216 8.216 8.449 -0.233 RESID 13 (T): HA 4.687 4.687 4.535 0.152 RESID 13 (T): H 8.575 8.575 7.351 1.224 N HA C CA CB H RESID 3 (P): ----- -0.167 ----- ----- ----- ----- RESID 4 (L): ----- -0.536 ----- ----- ----- 0.024 RESID 5 (A): ----- -0.213 ----- ----- ----- -0.631 RESID 6 (G): ----- ----- ----- ----- ----- -0.527 RESID 7 (E): ----- 0.006 ----- ----- ----- 0.806 RESID 8 (E): ----- -0.349 ----- ----- ----- -0.758 RESID 9 (M): ----- -0.160 ----- ----- ----- -0.689 RESID 10 (G): ----- ----- ----- ----- ----- 0.726 RESID 11 (G): ----- ----- ----- ----- ----- -1.398 RESID 12 (I): ----- 0.305 ----- ----- ----- -0.233 RESID 13 (T): ----- 0.152 ----- ----- ----- 1.224 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 16 Average Difference: 0.158 +/- 0.502 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.764 ppm Count: 11 Average Difference: 0.139 +/- 0.787 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.016 0.068 RESID 3 (P): HA 4.486 4.486 4.599 -0.113 RESID 4 (L): HA 4.357 4.357 4.716 -0.359 RESID 4 (L): H 8.280 8.280 8.000 0.280 RESID 5 (A): HA 4.522 4.522 4.701 -0.179 RESID 5 (A): H 7.671 7.671 8.244 -0.573 RESID 6 (G): H 8.260 8.260 8.759 -0.499 RESID 7 (E): HA 4.596 4.596 4.590 0.006 RESID 7 (E): H 8.347 8.347 7.657 0.690 RESID 8 (E): HA 3.822 3.822 4.169 -0.347 RESID 8 (E): H 7.932 7.932 8.730 -0.798 RESID 9 (M): HA 4.416 4.416 4.612 -0.196 RESID 9 (M): H 7.108 7.108 7.787 -0.679 RESID 10 (G): H 8.759 8.759 7.865 0.894 RESID 11 (G): H 6.499 6.499 8.024 -1.525 RESID 12 (I): HA 4.593 4.593 4.280 0.313 RESID 12 (I): H 8.216 8.216 8.489 -0.273 RESID 13 (T): HA 4.687 4.687 4.538 0.149 RESID 13 (T): H 8.575 8.575 7.285 1.290 N HA C CA CB H RESID 3 (P): ----- -0.113 ----- ----- ----- ----- RESID 4 (L): ----- -0.359 ----- ----- ----- 0.280 RESID 5 (A): ----- -0.179 ----- ----- ----- -0.573 RESID 6 (G): ----- ----- ----- ----- ----- -0.499 RESID 7 (E): ----- 0.006 ----- ----- ----- 0.690 RESID 8 (E): ----- -0.347 ----- ----- ----- -0.798 RESID 9 (M): ----- -0.196 ----- ----- ----- -0.679 RESID 10 (G): ----- ----- ----- ----- ----- 0.894 RESID 11 (G): ----- ----- ----- ----- ----- -1.525 RESID 12 (I): ----- 0.313 ----- ----- ----- -0.273 RESID 13 (T): ----- 0.149 ----- ----- ----- 1.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.493 ppm Count: 16 Average Difference: 0.152 +/- 0.484 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.803 ppm Count: 11 Average Difference: 0.102 +/- 0.836 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.135 -0.051 RESID 3 (P): HA 4.486 4.486 4.705 -0.219 RESID 4 (L): HA 4.357 4.357 4.877 -0.520 RESID 4 (L): H 8.280 8.280 8.326 -0.046 RESID 5 (A): HA 4.522 4.522 4.749 -0.227 RESID 5 (A): H 7.671 7.671 8.311 -0.640 RESID 6 (G): H 8.260 8.260 8.796 -0.536 RESID 7 (E): HA 4.596 4.596 4.580 0.016 RESID 7 (E): H 8.347 8.347 7.454 0.893 RESID 8 (E): HA 3.822 3.822 4.151 -0.329 RESID 8 (E): H 7.932 7.932 8.711 -0.779 RESID 9 (M): HA 4.416 4.416 4.561 -0.145 RESID 9 (M): H 7.108 7.108 7.824 -0.716 RESID 10 (G): H 8.759 8.759 7.997 0.762 RESID 11 (G): H 6.499 6.499 7.897 -1.398 RESID 12 (I): HA 4.593 4.593 4.284 0.309 RESID 12 (I): H 8.216 8.216 8.379 -0.163 RESID 13 (T): HA 4.687 4.687 4.499 0.188 RESID 13 (T): H 8.575 8.575 7.407 1.168 N HA C CA CB H RESID 3 (P): ----- -0.219 ----- ----- ----- ----- RESID 4 (L): ----- -0.520 ----- ----- ----- -0.046 RESID 5 (A): ----- -0.227 ----- ----- ----- -0.640 RESID 6 (G): ----- ----- ----- ----- ----- -0.536 RESID 7 (E): ----- 0.016 ----- ----- ----- 0.893 RESID 8 (E): ----- -0.329 ----- ----- ----- -0.779 RESID 9 (M): ----- -0.145 ----- ----- ----- -0.716 RESID 10 (G): ----- ----- ----- ----- ----- 0.762 RESID 11 (G): ----- ----- ----- ----- ----- -1.398 RESID 12 (I): ----- 0.309 ----- ----- ----- -0.163 RESID 13 (T): ----- 0.188 ----- ----- ----- 1.168 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 16 Average Difference: 0.151 +/- 0.507 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.771 ppm Count: 11 Average Difference: 0.137 +/- 0.796 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.151 -0.067 RESID 3 (P): HA 4.486 4.486 4.659 -0.173 RESID 4 (L): HA 4.357 4.357 4.893 -0.536 RESID 4 (L): H 8.280 8.280 8.257 0.023 RESID 5 (A): HA 4.522 4.522 4.727 -0.205 RESID 5 (A): H 7.671 7.671 8.289 -0.618 RESID 6 (G): H 8.260 8.260 8.769 -0.509 RESID 7 (E): HA 4.596 4.596 4.624 -0.028 RESID 7 (E): H 8.347 8.347 7.524 0.823 RESID 8 (E): HA 3.822 3.822 4.147 -0.325 RESID 8 (E): H 7.932 7.932 8.701 -0.769 RESID 9 (M): HA 4.416 4.416 4.585 -0.169 RESID 9 (M): H 7.108 7.108 7.851 -0.743 RESID 10 (G): H 8.759 8.759 7.981 0.778 RESID 11 (G): H 6.499 6.499 7.888 -1.389 RESID 12 (I): HA 4.593 4.593 4.291 0.302 RESID 12 (I): H 8.216 8.216 8.386 -0.170 RESID 13 (T): HA 4.687 4.687 4.470 0.217 RESID 13 (T): H 8.575 8.575 7.324 1.251 N HA C CA CB H RESID 3 (P): ----- -0.173 ----- ----- ----- ----- RESID 4 (L): ----- -0.536 ----- ----- ----- 0.023 RESID 5 (A): ----- -0.205 ----- ----- ----- -0.618 RESID 6 (G): ----- ----- ----- ----- ----- -0.509 RESID 7 (E): ----- -0.028 ----- ----- ----- 0.823 RESID 8 (E): ----- -0.325 ----- ----- ----- -0.769 RESID 9 (M): ----- -0.169 ----- ----- ----- -0.743 RESID 10 (G): ----- ----- ----- ----- ----- 0.778 RESID 11 (G): ----- ----- ----- ----- ----- -1.389 RESID 12 (I): ----- 0.302 ----- ----- ----- -0.170 RESID 13 (T): ----- 0.217 ----- ----- ----- 1.251 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 16 Average Difference: 0.154 +/- 0.503 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 11 Average Difference: 0.126 +/- 0.801 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.036 0.048 RESID 3 (P): HA 4.486 4.486 4.635 -0.149 RESID 4 (L): HA 4.357 4.357 4.664 -0.307 RESID 4 (L): H 8.280 8.280 8.287 -0.007 RESID 5 (A): HA 4.522 4.522 4.699 -0.177 RESID 5 (A): H 7.671 7.671 8.233 -0.562 RESID 6 (G): H 8.260 8.260 8.754 -0.494 RESID 7 (E): HA 4.596 4.596 4.591 0.005 RESID 7 (E): H 8.347 8.347 7.636 0.711 RESID 8 (E): HA 3.822 3.822 4.177 -0.355 RESID 8 (E): H 7.932 7.932 8.748 -0.816 RESID 9 (M): HA 4.416 4.416 4.596 -0.180 RESID 9 (M): H 7.108 7.108 7.744 -0.636 RESID 10 (G): H 8.759 8.759 7.873 0.886 RESID 11 (G): H 6.499 6.499 8.009 -1.510 RESID 12 (I): HA 4.593 4.593 4.283 0.310 RESID 12 (I): H 8.216 8.216 8.492 -0.276 RESID 13 (T): HA 4.687 4.687 4.548 0.139 RESID 13 (T): H 8.575 8.575 7.261 1.314 N HA C CA CB H RESID 3 (P): ----- -0.149 ----- ----- ----- ----- RESID 4 (L): ----- -0.307 ----- ----- ----- -0.007 RESID 5 (A): ----- -0.177 ----- ----- ----- -0.562 RESID 6 (G): ----- ----- ----- ----- ----- -0.494 RESID 7 (E): ----- 0.005 ----- ----- ----- 0.711 RESID 8 (E): ----- -0.355 ----- ----- ----- -0.816 RESID 9 (M): ----- -0.180 ----- ----- ----- -0.636 RESID 10 (G): ----- ----- ----- ----- ----- 0.886 RESID 11 (G): ----- ----- ----- ----- ----- -1.510 RESID 12 (I): ----- 0.310 ----- ----- ----- -0.276 RESID 13 (T): ----- 0.139 ----- ----- ----- 1.314 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 16 Average Difference: 0.164 +/- 0.489 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.798 ppm Count: 11 Average Difference: 0.122 +/- 0.827 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.084 8.084 8.053 0.031 RESID 3 (P): HA 4.486 4.486 4.659 -0.173 RESID 4 (L): HA 4.357 4.357 4.892 -0.535 RESID 4 (L): H 8.280 8.280 8.317 -0.037 RESID 5 (A): HA 4.522 4.522 4.704 -0.182 RESID 5 (A): H 7.671 7.671 8.240 -0.569 RESID 6 (G): H 8.260 8.260 8.749 -0.489 RESID 7 (E): HA 4.596 4.596 4.585 0.011 RESID 7 (E): H 8.347 8.347 7.666 0.681 RESID 8 (E): HA 3.822 3.822 4.171 -0.349 RESID 8 (E): H 7.932 7.932 8.709 -0.777 RESID 9 (M): HA 4.416 4.416 4.637 -0.221 RESID 9 (M): H 7.108 7.108 7.797 -0.689 RESID 10 (G): H 8.759 8.759 7.882 0.877 RESID 11 (G): H 6.499 6.499 8.042 -1.543 RESID 12 (I): HA 4.593 4.593 4.275 0.318 RESID 12 (I): H 8.216 8.216 8.490 -0.274 RESID 13 (T): HA 4.687 4.687 4.579 0.108 RESID 13 (T): H 8.575 8.575 7.296 1.279 N HA C CA CB H RESID 3 (P): ----- -0.173 ----- ----- ----- ----- RESID 4 (L): ----- -0.535 ----- ----- ----- -0.037 RESID 5 (A): ----- -0.182 ----- ----- ----- -0.569 RESID 6 (G): ----- ----- ----- ----- ----- -0.489 RESID 7 (E): ----- 0.011 ----- ----- ----- 0.681 RESID 8 (E): ----- -0.349 ----- ----- ----- -0.777 RESID 9 (M): ----- -0.221 ----- ----- ----- -0.689 RESID 10 (G): ----- ----- ----- ----- ----- 0.877 RESID 11 (G): ----- ----- ----- ----- ----- -1.543 RESID 12 (I): ----- 0.318 ----- ----- ----- -0.274 RESID 13 (T): ----- 0.108 ----- ----- ----- 1.279 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 16 Average Difference: 0.180 +/- 0.501 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: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.796 ppm Count: 11 Average Difference: 0.137 +/- 0.822 ppm