For BMRB entry 19528: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.677 0.106 RESID 2 (S): H 8.629 8.629 8.461 0.168 RESID 3 (A): HA 4.390 4.390 4.592 -0.202 RESID 3 (A): H 8.380 8.380 8.459 -0.079 RESID 4 (F): HA 4.666 4.666 4.690 -0.024 RESID 4 (F): H 8.027 8.027 8.904 -0.877 RESID 5 (C): HA 4.412 4.412 4.399 0.013 RESID 5 (C): H 8.143 8.143 8.310 -0.167 RESID 6 (N): HA 4.830 4.830 4.685 0.145 RESID 6 (N): H 8.725 8.725 8.650 0.075 RESID 7 (L): HA 3.977 3.977 4.070 -0.093 RESID 7 (L): H 8.787 8.787 8.405 0.382 RESID 8 (A): HA 4.120 4.120 4.068 0.052 RESID 8 (A): H 8.354 8.354 8.091 0.263 RESID 9 (A): HA 4.152 4.152 4.256 -0.104 RESID 9 (A): H 7.884 7.884 7.964 -0.080 RESID 10 (C): HA 4.637 4.637 4.422 0.215 RESID 10 (C): H 8.672 8.672 7.749 0.923 RESID 11 (E): HA 3.825 3.825 3.992 -0.167 RESID 11 (E): H 9.111 9.111 8.686 0.425 RESID 12 (L): HA 4.126 4.126 4.321 -0.195 RESID 12 (L): H 7.868 7.868 7.533 0.335 RESID 13 (S): HA 4.278 4.278 4.517 -0.239 RESID 13 (S): H 8.360 8.360 8.148 0.212 RESID 14 (C): HA 4.495 4.495 4.764 -0.269 RESID 14 (C): H 8.312 8.312 8.234 0.078 RESID 15 (R): HA 4.467 4.467 4.327 0.140 RESID 15 (R): H 8.345 8.345 8.592 -0.247 RESID 16 (S): HA 4.392 4.392 4.416 -0.024 RESID 16 (S): H 7.727 7.727 8.471 -0.744 RESID 17 (L): HA 4.570 4.570 4.566 0.004 RESID 17 (L): H 7.401 7.401 7.959 -0.558 RESID 18 (G): H 8.152 8.152 7.846 0.306 RESID 19 (L): HA 4.652 4.652 5.005 -0.353 RESID 19 (L): H 7.446 7.446 7.589 -0.143 RESID 20 (L): HA 4.332 4.332 4.893 -0.561 RESID 20 (L): H 8.641 8.641 8.351 0.290 RESID 21 (G): H 8.018 8.018 9.014 -0.996 RESID 22 (K): HA 4.385 4.385 4.789 -0.404 RESID 22 (K): H 8.862 8.862 8.772 0.090 RESID 23 (C): HA 5.290 5.290 5.743 -0.453 RESID 23 (C): H 8.240 8.240 8.700 -0.460 RESID 24 (I): HA 4.264 4.264 4.389 -0.125 RESID 24 (I): H 9.040 9.040 8.046 0.994 RESID 25 (G): H 9.016 9.016 8.907 0.109 RESID 26 (E): HA 4.159 4.159 3.899 0.260 RESID 26 (E): H 8.831 8.831 8.733 0.098 RESID 27 (E): HA 4.530 4.530 4.566 -0.036 RESID 27 (E): H 7.699 7.699 7.676 0.023 RESID 28 (C): HA 5.035 5.035 5.295 -0.260 RESID 28 (C): H 8.701 8.701 8.934 -0.233 RESID 29 (K): HA 4.675 4.675 4.723 -0.048 RESID 29 (K): H 9.492 9.492 9.202 0.290 RESID 30 (C): HA 5.708 5.708 5.394 0.314 RESID 30 (C): H 8.519 8.519 8.328 0.191 RESID 31 (V): HA 4.934 4.934 4.276 0.658 RESID 31 (V): H 9.511 9.511 8.493 1.018 N HA C CA CB H RESID 3 (A): ----- -0.202 ----- ----- ----- -0.079 RESID 4 (F): ----- -0.024 ----- ----- ----- -0.877 RESID 5 (C): ----- 0.013 ----- ----- ----- -0.167 RESID 6 (N): ----- 0.145 ----- ----- ----- 0.075 RESID 7 (L): ----- -0.093 ----- ----- ----- 0.382 RESID 8 (A): ----- 0.052 ----- ----- ----- 0.263 RESID 9 (A): ----- -0.104 ----- ----- ----- -0.080 RESID 10 (C): ----- 0.215 ----- ----- ----- 0.923 RESID 11 (E): ----- -0.167 ----- ----- ----- 0.425 RESID 12 (L): ----- -0.195 ----- ----- ----- 0.335 RESID 13 (S): ----- -0.239 ----- ----- ----- 0.212 RESID 14 (C): ----- -0.269 ----- ----- ----- 0.078 RESID 15 (R): ----- 0.140 ----- ----- ----- -0.247 RESID 16 (S): ----- -0.024 ----- ----- ----- -0.744 RESID 17 (L): ----- 0.004 ----- ----- ----- -0.558 RESID 18 (G): ----- ----- ----- ----- ----- 0.306 RESID 19 (L): ----- -0.353 ----- ----- ----- -0.143 RESID 20 (L): ----- -0.561 ----- ----- ----- 0.290 RESID 21 (G): ----- ----- ----- ----- ----- -0.996 RESID 22 (K): ----- -0.404 ----- ----- ----- 0.090 RESID 23 (C): ----- -0.453 ----- ----- ----- -0.460 RESID 24 (I): ----- -0.125 ----- ----- ----- 0.994 RESID 25 (G): ----- ----- ----- ----- ----- 0.109 RESID 26 (E): ----- 0.260 ----- ----- ----- 0.098 RESID 27 (E): ----- -0.036 ----- ----- ----- 0.023 RESID 28 (C): ----- -0.260 ----- ----- ----- -0.233 RESID 29 (K): ----- -0.048 ----- ----- ----- 0.290 RESID 30 (C): ----- 0.314 ----- ----- ----- 0.191 RESID 31 (V): ----- 0.658 ----- ----- ----- 1.018 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: 33 Average Difference: 0.011 +/- 0.387 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: 0.477 ppm Count: 30 Average Difference: -0.056 +/- 0.481 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 5.000 -0.216 RESID 2 (S): H 8.629 8.629 10.164 -1.535 RESID 3 (A): HA 4.390 4.390 4.117 0.273 RESID 3 (A): H 8.380 8.380 8.465 -0.085 RESID 4 (F): HA 4.666 4.666 4.668 -0.002 RESID 4 (F): H 8.027 8.027 7.972 0.055 RESID 5 (C): HA 4.412 4.412 4.487 -0.075 RESID 5 (C): H 8.143 8.143 7.870 0.273 RESID 6 (N): HA 4.830 4.830 4.629 0.201 RESID 6 (N): H 8.725 8.725 8.464 0.261 RESID 7 (L): HA 3.977 3.977 4.237 -0.260 RESID 7 (L): H 8.787 8.787 8.911 -0.124 RESID 8 (A): HA 4.120 4.120 4.168 -0.048 RESID 8 (A): H 8.354 8.354 8.017 0.337 RESID 9 (A): HA 4.152 4.152 4.202 -0.050 RESID 9 (A): H 7.884 7.884 7.842 0.042 RESID 10 (C): HA 4.637 4.637 4.607 0.030 RESID 10 (C): H 8.672 8.672 7.887 0.785 RESID 11 (E): HA 3.825 3.825 4.059 -0.234 RESID 11 (E): H 9.111 9.111 8.486 0.625 RESID 12 (L): HA 4.126 4.126 4.152 -0.026 RESID 12 (L): H 7.868 7.868 8.150 -0.282 RESID 13 (S): HA 4.278 4.278 4.399 -0.121 RESID 13 (S): H 8.360 8.360 7.756 0.604 RESID 14 (C): HA 4.495 4.495 4.618 -0.123 RESID 14 (C): H 8.312 8.312 7.845 0.467 RESID 15 (R): HA 4.467 4.467 4.353 0.114 RESID 15 (R): H 8.345 8.345 8.555 -0.210 RESID 16 (S): HA 4.392 4.392 4.336 0.056 RESID 16 (S): H 7.727 7.727 8.354 -0.627 RESID 17 (L): HA 4.570 4.570 4.464 0.106 RESID 17 (L): H 7.401 7.401 7.899 -0.498 RESID 18 (G): H 8.152 8.152 7.805 0.347 RESID 19 (L): HA 4.652 4.652 4.897 -0.245 RESID 19 (L): H 7.446 7.446 7.260 0.186 RESID 20 (L): HA 4.332 4.332 4.799 -0.467 RESID 20 (L): H 8.641 8.641 8.559 0.082 RESID 21 (G): H 8.018 8.018 9.237 -1.219 RESID 22 (K): HA 4.385 4.385 4.832 -0.447 RESID 22 (K): H 8.862 8.862 7.737 1.125 RESID 23 (C): HA 5.290 5.290 4.901 0.389 RESID 23 (C): H 8.240 8.240 8.206 0.034 RESID 24 (I): HA 4.264 4.264 4.398 -0.134 RESID 24 (I): H 9.040 9.040 8.725 0.315 RESID 25 (G): H 9.016 9.016 8.080 0.936 RESID 26 (E): HA 4.159 4.159 3.610 0.549 RESID 26 (E): H 8.831 8.831 8.389 0.442 RESID 27 (E): HA 4.530 4.530 4.473 0.057 RESID 27 (E): H 7.699 7.699 7.870 -0.171 RESID 28 (C): HA 5.035 5.035 4.686 0.349 RESID 28 (C): H 8.701 8.701 8.703 -0.002 RESID 29 (K): HA 4.675 4.675 4.614 0.061 RESID 29 (K): H 9.492 9.492 8.703 0.789 RESID 30 (C): HA 5.708 5.708 4.915 0.793 RESID 30 (C): H 8.519 8.519 8.740 -0.221 RESID 31 (V): HA 4.934 4.934 4.534 0.400 RESID 31 (V): H 9.511 9.511 8.382 1.129 N HA C CA CB H RESID 3 (A): ----- 0.273 ----- ----- ----- -0.085 RESID 4 (F): ----- -0.002 ----- ----- ----- 0.055 RESID 5 (C): ----- -0.075 ----- ----- ----- 0.273 RESID 6 (N): ----- 0.201 ----- ----- ----- 0.261 RESID 7 (L): ----- -0.260 ----- ----- ----- -0.124 RESID 8 (A): ----- -0.048 ----- ----- ----- 0.337 RESID 9 (A): ----- -0.050 ----- ----- ----- 0.042 RESID 10 (C): ----- 0.030 ----- ----- ----- 0.785 RESID 11 (E): ----- -0.234 ----- ----- ----- 0.625 RESID 12 (L): ----- -0.026 ----- ----- ----- -0.282 RESID 13 (S): ----- -0.121 ----- ----- ----- 0.604 RESID 14 (C): ----- -0.123 ----- ----- ----- 0.467 RESID 15 (R): ----- 0.114 ----- ----- ----- -0.210 RESID 16 (S): ----- 0.056 ----- ----- ----- -0.627 RESID 17 (L): ----- 0.106 ----- ----- ----- -0.498 RESID 18 (G): ----- ----- ----- ----- ----- 0.347 RESID 19 (L): ----- -0.245 ----- ----- ----- 0.186 RESID 20 (L): ----- -0.467 ----- ----- ----- 0.082 RESID 21 (G): ----- ----- ----- ----- ----- -1.219 RESID 22 (K): ----- -0.447 ----- ----- ----- 1.125 RESID 23 (C): ----- 0.389 ----- ----- ----- 0.034 RESID 24 (I): ----- -0.134 ----- ----- ----- 0.315 RESID 25 (G): ----- ----- ----- ----- ----- 0.936 RESID 26 (E): ----- 0.549 ----- ----- ----- 0.442 RESID 27 (E): ----- 0.057 ----- ----- ----- -0.171 RESID 28 (C): ----- 0.349 ----- ----- ----- -0.002 RESID 29 (K): ----- 0.061 ----- ----- ----- 0.789 RESID 30 (C): ----- 0.793 ----- ----- ----- -0.221 RESID 31 (V): ----- 0.400 ----- ----- ----- 1.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 33 Average Difference: -0.048 +/- 0.410 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: 0.607 ppm Count: 30 Average Difference: -0.129 +/- 0.603 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.671 0.112 RESID 2 (S): H 8.629 8.629 8.449 0.180 RESID 3 (A): HA 4.390 4.390 4.475 -0.085 RESID 3 (A): H 8.380 8.380 8.529 -0.149 RESID 4 (F): HA 4.666 4.666 4.072 0.594 RESID 4 (F): H 8.027 8.027 7.716 0.311 RESID 5 (C): HA 4.412 4.412 4.504 -0.092 RESID 5 (C): H 8.143 8.143 7.624 0.519 RESID 6 (N): HA 4.830 4.830 4.327 0.503 RESID 6 (N): H 8.725 8.725 8.263 0.462 RESID 7 (L): HA 3.977 3.977 4.123 -0.146 RESID 7 (L): H 8.787 8.787 8.517 0.270 RESID 8 (A): HA 4.120 4.120 4.066 0.054 RESID 8 (A): H 8.354 8.354 8.359 -0.005 RESID 9 (A): HA 4.152 4.152 4.264 -0.112 RESID 9 (A): H 7.884 7.884 7.661 0.223 RESID 10 (C): HA 4.637 4.637 4.129 0.508 RESID 10 (C): H 8.672 8.672 8.138 0.534 RESID 11 (E): HA 3.825 3.825 4.009 -0.184 RESID 11 (E): H 9.111 9.111 8.099 1.012 RESID 12 (L): HA 4.126 4.126 4.248 -0.122 RESID 12 (L): H 7.868 7.868 7.998 -0.130 RESID 13 (S): HA 4.278 4.278 4.467 -0.189 RESID 13 (S): H 8.360 8.360 7.568 0.792 RESID 14 (C): HA 4.495 4.495 4.650 -0.155 RESID 14 (C): H 8.312 8.312 7.879 0.433 RESID 15 (R): HA 4.467 4.467 4.271 0.196 RESID 15 (R): H 8.345 8.345 8.803 -0.458 RESID 16 (S): HA 4.392 4.392 4.276 0.116 RESID 16 (S): H 7.727 7.727 8.288 -0.561 RESID 17 (L): HA 4.570 4.570 4.535 0.035 RESID 17 (L): H 7.401 7.401 7.896 -0.495 RESID 18 (G): H 8.152 8.152 7.699 0.453 RESID 19 (L): HA 4.652 4.652 4.926 -0.274 RESID 19 (L): H 7.446 7.446 7.322 0.124 RESID 20 (L): HA 4.332 4.332 4.555 -0.223 RESID 20 (L): H 8.641 8.641 8.321 0.320 RESID 21 (G): H 8.018 8.018 9.132 -1.114 RESID 22 (K): HA 4.385 4.385 4.727 -0.342 RESID 22 (K): H 8.862 8.862 8.389 0.473 RESID 23 (C): HA 5.290 5.290 5.197 0.093 RESID 23 (C): H 8.240 8.240 8.807 -0.567 RESID 24 (I): HA 4.264 4.264 4.313 -0.049 RESID 24 (I): H 9.040 9.040 8.971 0.069 RESID 25 (G): H 9.016 9.016 8.699 0.317 RESID 26 (E): HA 4.159 4.159 3.695 0.464 RESID 26 (E): H 8.831 8.831 8.772 0.059 RESID 27 (E): HA 4.530 4.530 4.485 0.045 RESID 27 (E): H 7.699 7.699 7.781 -0.082 RESID 28 (C): HA 5.035 5.035 5.229 -0.194 RESID 28 (C): H 8.701 8.701 8.403 0.298 RESID 29 (K): HA 4.675 4.675 4.664 0.011 RESID 29 (K): H 9.492 9.492 9.010 0.482 RESID 30 (C): HA 5.708 5.708 5.282 0.426 RESID 30 (C): H 8.519 8.519 8.705 -0.186 RESID 31 (V): HA 4.934 4.934 4.713 0.221 RESID 31 (V): H 9.511 9.511 8.733 0.778 N HA C CA CB H RESID 3 (A): ----- -0.085 ----- ----- ----- -0.149 RESID 4 (F): ----- 0.594 ----- ----- ----- 0.311 RESID 5 (C): ----- -0.092 ----- ----- ----- 0.519 RESID 6 (N): ----- 0.503 ----- ----- ----- 0.462 RESID 7 (L): ----- -0.146 ----- ----- ----- 0.270 RESID 8 (A): ----- 0.054 ----- ----- ----- -0.005 RESID 9 (A): ----- -0.112 ----- ----- ----- 0.223 RESID 10 (C): ----- 0.508 ----- ----- ----- 0.534 RESID 11 (E): ----- -0.184 ----- ----- ----- 1.012 RESID 12 (L): ----- -0.122 ----- ----- ----- -0.130 RESID 13 (S): ----- -0.189 ----- ----- ----- 0.792 RESID 14 (C): ----- -0.155 ----- ----- ----- 0.433 RESID 15 (R): ----- 0.196 ----- ----- ----- -0.458 RESID 16 (S): ----- 0.116 ----- ----- ----- -0.561 RESID 17 (L): ----- 0.035 ----- ----- ----- -0.495 RESID 18 (G): ----- ----- ----- ----- ----- 0.453 RESID 19 (L): ----- -0.274 ----- ----- ----- 0.124 RESID 20 (L): ----- -0.223 ----- ----- ----- 0.320 RESID 21 (G): ----- ----- ----- ----- ----- -1.114 RESID 22 (K): ----- -0.342 ----- ----- ----- 0.473 RESID 23 (C): ----- 0.093 ----- ----- ----- -0.567 RESID 24 (I): ----- -0.049 ----- ----- ----- 0.069 RESID 25 (G): ----- ----- ----- ----- ----- 0.317 RESID 26 (E): ----- 0.464 ----- ----- ----- 0.059 RESID 27 (E): ----- 0.045 ----- ----- ----- -0.082 RESID 28 (C): ----- -0.194 ----- ----- ----- 0.298 RESID 29 (K): ----- 0.011 ----- ----- ----- 0.482 RESID 30 (C): ----- 0.426 ----- ----- ----- -0.186 RESID 31 (V): ----- 0.221 ----- ----- ----- 0.778 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 33 Average Difference: -0.082 +/- 0.380 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: 0.478 ppm Count: 30 Average Difference: -0.145 +/- 0.463 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.536 0.247 RESID 2 (S): H 8.629 8.629 8.594 0.035 RESID 3 (A): HA 4.390 4.390 4.365 0.025 RESID 3 (A): H 8.380 8.380 8.364 0.016 RESID 4 (F): HA 4.666 4.666 4.183 0.483 RESID 4 (F): H 8.027 8.027 7.728 0.299 RESID 5 (C): HA 4.412 4.412 4.373 0.039 RESID 5 (C): H 8.143 8.143 8.094 0.049 RESID 6 (N): HA 4.830 4.830 4.593 0.237 RESID 6 (N): H 8.725 8.725 8.343 0.382 RESID 7 (L): HA 3.977 3.977 4.506 -0.529 RESID 7 (L): H 8.787 8.787 8.221 0.566 RESID 8 (A): HA 4.120 4.120 4.042 0.078 RESID 8 (A): H 8.354 8.354 8.486 -0.132 RESID 9 (A): HA 4.152 4.152 4.385 -0.233 RESID 9 (A): H 7.884 7.884 8.417 -0.533 RESID 10 (C): HA 4.637 4.637 4.216 0.421 RESID 10 (C): H 8.672 8.672 8.267 0.405 RESID 11 (E): HA 3.825 3.825 3.960 -0.135 RESID 11 (E): H 9.111 9.111 7.902 1.209 RESID 12 (L): HA 4.126 4.126 4.108 0.018 RESID 12 (L): H 7.868 7.868 8.183 -0.315 RESID 13 (S): HA 4.278 4.278 4.524 -0.246 RESID 13 (S): H 8.360 8.360 7.620 0.740 RESID 14 (C): HA 4.495 4.495 4.255 0.240 RESID 14 (C): H 8.312 8.312 8.671 -0.359 RESID 15 (R): HA 4.467 4.467 4.060 0.407 RESID 15 (R): H 8.345 8.345 7.866 0.479 RESID 16 (S): HA 4.392 4.392 4.366 0.026 RESID 16 (S): H 7.727 7.727 7.977 -0.250 RESID 17 (L): HA 4.570 4.570 4.560 0.010 RESID 17 (L): H 7.401 7.401 7.742 -0.341 RESID 18 (G): H 8.152 8.152 7.702 0.450 RESID 19 (L): HA 4.652 4.652 4.867 -0.215 RESID 19 (L): H 7.446 7.446 7.709 -0.263 RESID 20 (L): HA 4.332 4.332 4.469 -0.137 RESID 20 (L): H 8.641 8.641 9.096 -0.455 RESID 21 (G): H 8.018 8.018 8.785 -0.767 RESID 22 (K): HA 4.385 4.385 4.658 -0.273 RESID 22 (K): H 8.862 8.862 7.928 0.934 RESID 23 (C): HA 5.290 5.290 4.921 0.369 RESID 23 (C): H 8.240 8.240 8.830 -0.590 RESID 24 (I): HA 4.264 4.264 4.330 -0.066 RESID 24 (I): H 9.040 9.040 8.538 0.502 RESID 25 (G): H 9.016 9.016 8.831 0.185 RESID 26 (E): HA 4.159 4.159 3.697 0.462 RESID 26 (E): H 8.831 8.831 8.580 0.251 RESID 27 (E): HA 4.530 4.530 4.545 -0.015 RESID 27 (E): H 7.699 7.699 7.586 0.113 RESID 28 (C): HA 5.035 5.035 4.471 0.564 RESID 28 (C): H 8.701 8.701 8.641 0.060 RESID 29 (K): HA 4.675 4.675 4.679 -0.004 RESID 29 (K): H 9.492 9.492 8.151 1.341 RESID 30 (C): HA 5.708 5.708 5.435 0.273 RESID 30 (C): H 8.519 8.519 8.439 0.080 RESID 31 (V): HA 4.934 4.934 4.812 0.122 RESID 31 (V): H 9.511 9.511 9.095 0.416 N HA C CA CB H RESID 3 (A): ----- 0.025 ----- ----- ----- 0.016 RESID 4 (F): ----- 0.483 ----- ----- ----- 0.299 RESID 5 (C): ----- 0.039 ----- ----- ----- 0.049 RESID 6 (N): ----- 0.237 ----- ----- ----- 0.382 RESID 7 (L): ----- -0.529 ----- ----- ----- 0.566 RESID 8 (A): ----- 0.078 ----- ----- ----- -0.132 RESID 9 (A): ----- -0.233 ----- ----- ----- -0.533 RESID 10 (C): ----- 0.421 ----- ----- ----- 0.405 RESID 11 (E): ----- -0.135 ----- ----- ----- 1.209 RESID 12 (L): ----- 0.018 ----- ----- ----- -0.315 RESID 13 (S): ----- -0.246 ----- ----- ----- 0.740 RESID 14 (C): ----- 0.240 ----- ----- ----- -0.359 RESID 15 (R): ----- 0.407 ----- ----- ----- 0.479 RESID 16 (S): ----- 0.026 ----- ----- ----- -0.250 RESID 17 (L): ----- 0.010 ----- ----- ----- -0.341 RESID 18 (G): ----- ----- ----- ----- ----- 0.450 RESID 19 (L): ----- -0.215 ----- ----- ----- -0.263 RESID 20 (L): ----- -0.137 ----- ----- ----- -0.455 RESID 21 (G): ----- ----- ----- ----- ----- -0.767 RESID 22 (K): ----- -0.273 ----- ----- ----- 0.934 RESID 23 (C): ----- 0.369 ----- ----- ----- -0.590 RESID 24 (I): ----- -0.066 ----- ----- ----- 0.502 RESID 25 (G): ----- ----- ----- ----- ----- 0.185 RESID 26 (E): ----- 0.462 ----- ----- ----- 0.251 RESID 27 (E): ----- -0.015 ----- ----- ----- 0.113 RESID 28 (C): ----- 0.564 ----- ----- ----- 0.060 RESID 29 (K): ----- -0.004 ----- ----- ----- 1.341 RESID 30 (C): ----- 0.273 ----- ----- ----- 0.080 RESID 31 (V): ----- 0.122 ----- ----- ----- 0.416 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 33 Average Difference: -0.106 +/- 0.389 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: 0.526 ppm Count: 30 Average Difference: -0.150 +/- 0.513 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.567 0.216 RESID 2 (S): H 8.629 8.629 8.329 0.300 RESID 3 (A): HA 4.390 4.390 4.651 -0.261 RESID 3 (A): H 8.380 8.380 7.673 0.707 RESID 4 (F): HA 4.666 4.666 4.534 0.132 RESID 4 (F): H 8.027 8.027 8.524 -0.497 RESID 5 (C): HA 4.412 4.412 4.462 -0.050 RESID 5 (C): H 8.143 8.143 7.491 0.652 RESID 6 (N): HA 4.830 4.830 4.775 0.055 RESID 6 (N): H 8.725 8.725 8.270 0.455 RESID 7 (L): HA 3.977 3.977 4.267 -0.290 RESID 7 (L): H 8.787 8.787 8.661 0.126 RESID 8 (A): HA 4.120 4.120 4.019 0.101 RESID 8 (A): H 8.354 8.354 8.429 -0.075 RESID 9 (A): HA 4.152 4.152 4.073 0.079 RESID 9 (A): H 7.884 7.884 8.789 -0.905 RESID 10 (C): HA 4.637 4.637 4.484 0.153 RESID 10 (C): H 8.672 8.672 7.801 0.871 RESID 11 (E): HA 3.825 3.825 3.989 -0.164 RESID 11 (E): H 9.111 9.111 8.314 0.797 RESID 12 (L): HA 4.126 4.126 4.074 0.052 RESID 12 (L): H 7.868 7.868 8.448 -0.580 RESID 13 (S): HA 4.278 4.278 4.488 -0.210 RESID 13 (S): H 8.360 8.360 7.755 0.605 RESID 14 (C): HA 4.495 4.495 4.764 -0.269 RESID 14 (C): H 8.312 8.312 8.349 -0.037 RESID 15 (R): HA 4.467 4.467 4.350 0.117 RESID 15 (R): H 8.345 8.345 8.590 -0.245 RESID 16 (S): HA 4.392 4.392 4.294 0.098 RESID 16 (S): H 7.727 7.727 8.373 -0.646 RESID 17 (L): HA 4.570 4.570 4.554 0.016 RESID 17 (L): H 7.401 7.401 7.931 -0.530 RESID 18 (G): H 8.152 8.152 7.892 0.260 RESID 19 (L): HA 4.652 4.652 4.690 -0.038 RESID 19 (L): H 7.446 7.446 7.292 0.154 RESID 20 (L): HA 4.332 4.332 4.518 -0.186 RESID 20 (L): H 8.641 8.641 8.224 0.417 RESID 21 (G): H 8.018 8.018 9.369 -1.351 RESID 22 (K): HA 4.385 4.385 4.551 -0.166 RESID 22 (K): H 8.862 8.862 7.816 1.046 RESID 23 (C): HA 5.290 5.290 5.374 -0.084 RESID 23 (C): H 8.240 8.240 8.540 -0.300 RESID 24 (I): HA 4.264 4.264 4.409 -0.145 RESID 24 (I): H 9.040 9.040 9.080 -0.040 RESID 25 (G): H 9.016 9.016 8.951 0.065 RESID 26 (E): HA 4.159 4.159 3.894 0.265 RESID 26 (E): H 8.831 8.831 8.707 0.124 RESID 27 (E): HA 4.530 4.530 4.592 -0.062 RESID 27 (E): H 7.699 7.699 7.633 0.066 RESID 28 (C): HA 5.035 5.035 4.753 0.282 RESID 28 (C): H 8.701 8.701 8.976 -0.275 RESID 29 (K): HA 4.675 4.675 4.590 0.085 RESID 29 (K): H 9.492 9.492 8.798 0.694 RESID 30 (C): HA 5.708 5.708 4.742 0.966 RESID 30 (C): H 8.519 8.519 8.567 -0.048 RESID 31 (V): HA 4.934 4.934 4.518 0.416 RESID 31 (V): H 9.511 9.511 8.408 1.103 N HA C CA CB H RESID 3 (A): ----- -0.261 ----- ----- ----- 0.707 RESID 4 (F): ----- 0.132 ----- ----- ----- -0.497 RESID 5 (C): ----- -0.050 ----- ----- ----- 0.652 RESID 6 (N): ----- 0.055 ----- ----- ----- 0.455 RESID 7 (L): ----- -0.290 ----- ----- ----- 0.126 RESID 8 (A): ----- 0.101 ----- ----- ----- -0.075 RESID 9 (A): ----- 0.079 ----- ----- ----- -0.905 RESID 10 (C): ----- 0.153 ----- ----- ----- 0.871 RESID 11 (E): ----- -0.164 ----- ----- ----- 0.797 RESID 12 (L): ----- 0.052 ----- ----- ----- -0.580 RESID 13 (S): ----- -0.210 ----- ----- ----- 0.605 RESID 14 (C): ----- -0.269 ----- ----- ----- -0.037 RESID 15 (R): ----- 0.117 ----- ----- ----- -0.245 RESID 16 (S): ----- 0.098 ----- ----- ----- -0.646 RESID 17 (L): ----- 0.016 ----- ----- ----- -0.530 RESID 18 (G): ----- ----- ----- ----- ----- 0.260 RESID 19 (L): ----- -0.038 ----- ----- ----- 0.154 RESID 20 (L): ----- -0.186 ----- ----- ----- 0.417 RESID 21 (G): ----- ----- ----- ----- ----- -1.351 RESID 22 (K): ----- -0.166 ----- ----- ----- 1.046 RESID 23 (C): ----- -0.084 ----- ----- ----- -0.300 RESID 24 (I): ----- -0.145 ----- ----- ----- -0.040 RESID 25 (G): ----- ----- ----- ----- ----- 0.065 RESID 26 (E): ----- 0.265 ----- ----- ----- 0.124 RESID 27 (E): ----- -0.062 ----- ----- ----- 0.066 RESID 28 (C): ----- 0.282 ----- ----- ----- -0.275 RESID 29 (K): ----- 0.085 ----- ----- ----- 0.694 RESID 30 (C): ----- 0.966 ----- ----- ----- -0.048 RESID 31 (V): ----- 0.416 ----- ----- ----- 1.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 33 Average Difference: -0.087 +/- 0.381 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: 0.584 ppm Count: 30 Average Difference: -0.097 +/- 0.586 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.779 0.004 RESID 2 (S): H 8.629 8.629 8.429 0.200 RESID 3 (A): HA 4.390 4.390 4.658 -0.268 RESID 3 (A): H 8.380 8.380 8.869 -0.489 RESID 4 (F): HA 4.666 4.666 4.644 0.022 RESID 4 (F): H 8.027 8.027 8.084 -0.057 RESID 5 (C): HA 4.412 4.412 3.952 0.460 RESID 5 (C): H 8.143 8.143 8.333 -0.190 RESID 6 (N): HA 4.830 4.830 4.852 -0.022 RESID 6 (N): H 8.725 8.725 8.937 -0.212 RESID 7 (L): HA 3.977 3.977 4.218 -0.241 RESID 7 (L): H 8.787 8.787 8.050 0.737 RESID 8 (A): HA 4.120 4.120 3.996 0.124 RESID 8 (A): H 8.354 8.354 8.223 0.131 RESID 9 (A): HA 4.152 4.152 4.148 0.004 RESID 9 (A): H 7.884 7.884 8.244 -0.360 RESID 10 (C): HA 4.637 4.637 4.487 0.150 RESID 10 (C): H 8.672 8.672 7.769 0.903 RESID 11 (E): HA 3.825 3.825 3.953 -0.128 RESID 11 (E): H 9.111 9.111 8.665 0.446 RESID 12 (L): HA 4.126 4.126 4.264 -0.138 RESID 12 (L): H 7.868 7.868 7.530 0.338 RESID 13 (S): HA 4.278 4.278 4.422 -0.144 RESID 13 (S): H 8.360 8.360 8.118 0.242 RESID 14 (C): HA 4.495 4.495 4.666 -0.171 RESID 14 (C): H 8.312 8.312 7.981 0.331 RESID 15 (R): HA 4.467 4.467 4.241 0.226 RESID 15 (R): H 8.345 8.345 8.542 -0.197 RESID 16 (S): HA 4.392 4.392 4.315 0.077 RESID 16 (S): H 7.727 7.727 8.469 -0.742 RESID 17 (L): HA 4.570 4.570 4.661 -0.091 RESID 17 (L): H 7.401 7.401 7.982 -0.581 RESID 18 (G): H 8.152 8.152 7.790 0.362 RESID 19 (L): HA 4.652 4.652 4.844 -0.192 RESID 19 (L): H 7.446 7.446 7.188 0.258 RESID 20 (L): HA 4.332 4.332 4.614 -0.282 RESID 20 (L): H 8.641 8.641 8.454 0.187 RESID 21 (G): H 8.018 8.018 8.661 -0.643 RESID 22 (K): HA 4.385 4.385 4.585 -0.200 RESID 22 (K): H 8.862 8.862 8.632 0.230 RESID 23 (C): HA 5.290 5.290 5.278 0.012 RESID 23 (C): H 8.240 8.240 8.509 -0.269 RESID 24 (I): HA 4.264 4.264 4.436 -0.172 RESID 24 (I): H 9.040 9.040 8.215 0.825 RESID 25 (G): H 9.016 9.016 8.839 0.177 RESID 26 (E): HA 4.159 4.159 3.479 0.680 RESID 26 (E): H 8.831 8.831 8.204 0.627 RESID 27 (E): HA 4.530 4.530 4.365 0.165 RESID 27 (E): H 7.699 7.699 7.506 0.193 RESID 28 (C): HA 5.035 5.035 4.837 0.198 RESID 28 (C): H 8.701 8.701 8.948 -0.247 RESID 29 (K): HA 4.675 4.675 4.788 -0.113 RESID 29 (K): H 9.492 9.492 8.871 0.621 RESID 30 (C): HA 5.708 5.708 5.278 0.430 RESID 30 (C): H 8.519 8.519 8.315 0.204 RESID 31 (V): HA 4.934 4.934 4.163 0.771 RESID 31 (V): H 9.511 9.511 8.753 0.758 N HA C CA CB H RESID 3 (A): ----- -0.268 ----- ----- ----- -0.489 RESID 4 (F): ----- 0.022 ----- ----- ----- -0.057 RESID 5 (C): ----- 0.460 ----- ----- ----- -0.190 RESID 6 (N): ----- -0.022 ----- ----- ----- -0.212 RESID 7 (L): ----- -0.241 ----- ----- ----- 0.737 RESID 8 (A): ----- 0.124 ----- ----- ----- 0.131 RESID 9 (A): ----- 0.004 ----- ----- ----- -0.360 RESID 10 (C): ----- 0.150 ----- ----- ----- 0.903 RESID 11 (E): ----- -0.128 ----- ----- ----- 0.446 RESID 12 (L): ----- -0.138 ----- ----- ----- 0.338 RESID 13 (S): ----- -0.144 ----- ----- ----- 0.242 RESID 14 (C): ----- -0.171 ----- ----- ----- 0.331 RESID 15 (R): ----- 0.226 ----- ----- ----- -0.197 RESID 16 (S): ----- 0.077 ----- ----- ----- -0.742 RESID 17 (L): ----- -0.091 ----- ----- ----- -0.581 RESID 18 (G): ----- ----- ----- ----- ----- 0.362 RESID 19 (L): ----- -0.192 ----- ----- ----- 0.258 RESID 20 (L): ----- -0.282 ----- ----- ----- 0.187 RESID 21 (G): ----- ----- ----- ----- ----- -0.643 RESID 22 (K): ----- -0.200 ----- ----- ----- 0.230 RESID 23 (C): ----- 0.012 ----- ----- ----- -0.269 RESID 24 (I): ----- -0.172 ----- ----- ----- 0.825 RESID 25 (G): ----- ----- ----- ----- ----- 0.177 RESID 26 (E): ----- 0.680 ----- ----- ----- 0.627 RESID 27 (E): ----- 0.165 ----- ----- ----- 0.193 RESID 28 (C): ----- 0.198 ----- ----- ----- -0.247 RESID 29 (K): ----- -0.113 ----- ----- ----- 0.621 RESID 30 (C): ----- 0.430 ----- ----- ----- 0.204 RESID 31 (V): ----- 0.771 ----- ----- ----- 0.758 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 33 Average Difference: -0.087 +/- 0.394 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: 0.457 ppm Count: 30 Average Difference: -0.126 +/- 0.446 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.206 0.577 RESID 2 (S): H 8.629 8.629 8.178 0.451 RESID 3 (A): HA 4.390 4.390 4.363 0.027 RESID 3 (A): H 8.380 8.380 8.328 0.052 RESID 4 (F): HA 4.666 4.666 4.729 -0.063 RESID 4 (F): H 8.027 8.027 7.410 0.617 RESID 5 (C): HA 4.412 4.412 4.210 0.202 RESID 5 (C): H 8.143 8.143 8.871 -0.728 RESID 6 (N): HA 4.830 4.830 4.563 0.267 RESID 6 (N): H 8.725 8.725 8.308 0.417 RESID 7 (L): HA 3.977 3.977 4.580 -0.603 RESID 7 (L): H 8.787 8.787 8.255 0.532 RESID 8 (A): HA 4.120 4.120 4.062 0.058 RESID 8 (A): H 8.354 8.354 8.441 -0.087 RESID 9 (A): HA 4.152 4.152 4.156 -0.004 RESID 9 (A): H 7.884 7.884 8.597 -0.713 RESID 10 (C): HA 4.637 4.637 4.435 0.202 RESID 10 (C): H 8.672 8.672 7.878 0.794 RESID 11 (E): HA 3.825 3.825 4.118 -0.293 RESID 11 (E): H 9.111 9.111 8.470 0.641 RESID 12 (L): HA 4.126 4.126 4.252 -0.126 RESID 12 (L): H 7.868 7.868 7.319 0.549 RESID 13 (S): HA 4.278 4.278 4.676 -0.398 RESID 13 (S): H 8.360 8.360 7.716 0.644 RESID 14 (C): HA 4.495 4.495 4.688 -0.193 RESID 14 (C): H 8.312 8.312 7.908 0.404 RESID 15 (R): HA 4.467 4.467 4.165 0.302 RESID 15 (R): H 8.345 8.345 8.378 -0.033 RESID 16 (S): HA 4.392 4.392 4.268 0.124 RESID 16 (S): H 7.727 7.727 8.287 -0.560 RESID 17 (L): HA 4.570 4.570 4.593 -0.023 RESID 17 (L): H 7.401 7.401 7.610 -0.209 RESID 18 (G): H 8.152 8.152 7.652 0.500 RESID 19 (L): HA 4.652 4.652 4.866 -0.214 RESID 19 (L): H 7.446 7.446 7.901 -0.455 RESID 20 (L): HA 4.332 4.332 4.474 -0.142 RESID 20 (L): H 8.641 8.641 8.201 0.440 RESID 21 (G): H 8.018 8.018 9.057 -1.039 RESID 22 (K): HA 4.385 4.385 4.683 -0.298 RESID 22 (K): H 8.862 8.862 7.930 0.932 RESID 23 (C): HA 5.290 5.290 5.526 -0.236 RESID 23 (C): H 8.240 8.240 8.875 -0.635 RESID 24 (I): HA 4.264 4.264 4.178 0.086 RESID 24 (I): H 9.040 9.040 8.560 0.480 RESID 25 (G): H 9.016 9.016 8.117 0.899 RESID 26 (E): HA 4.159 4.159 4.233 -0.074 RESID 26 (E): H 8.831 8.831 8.531 0.300 RESID 27 (E): HA 4.530 4.530 4.640 -0.110 RESID 27 (E): H 7.699 7.699 7.858 -0.159 RESID 28 (C): HA 5.035 5.035 4.504 0.531 RESID 28 (C): H 8.701 8.701 8.959 -0.258 RESID 29 (K): HA 4.675 4.675 4.575 0.100 RESID 29 (K): H 9.492 9.492 8.598 0.894 RESID 30 (C): HA 5.708 5.708 4.701 1.007 RESID 30 (C): H 8.519 8.519 8.383 0.136 RESID 31 (V): HA 4.934 4.934 4.705 0.229 RESID 31 (V): H 9.511 9.511 8.450 1.061 N HA C CA CB H RESID 3 (A): ----- 0.027 ----- ----- ----- 0.052 RESID 4 (F): ----- -0.063 ----- ----- ----- 0.617 RESID 5 (C): ----- 0.202 ----- ----- ----- -0.728 RESID 6 (N): ----- 0.267 ----- ----- ----- 0.417 RESID 7 (L): ----- -0.603 ----- ----- ----- 0.532 RESID 8 (A): ----- 0.058 ----- ----- ----- -0.087 RESID 9 (A): ----- -0.004 ----- ----- ----- -0.713 RESID 10 (C): ----- 0.202 ----- ----- ----- 0.794 RESID 11 (E): ----- -0.293 ----- ----- ----- 0.641 RESID 12 (L): ----- -0.126 ----- ----- ----- 0.549 RESID 13 (S): ----- -0.398 ----- ----- ----- 0.644 RESID 14 (C): ----- -0.193 ----- ----- ----- 0.404 RESID 15 (R): ----- 0.302 ----- ----- ----- -0.033 RESID 16 (S): ----- 0.124 ----- ----- ----- -0.560 RESID 17 (L): ----- -0.023 ----- ----- ----- -0.209 RESID 18 (G): ----- ----- ----- ----- ----- 0.500 RESID 19 (L): ----- -0.214 ----- ----- ----- -0.455 RESID 20 (L): ----- -0.142 ----- ----- ----- 0.440 RESID 21 (G): ----- ----- ----- ----- ----- -1.039 RESID 22 (K): ----- -0.298 ----- ----- ----- 0.932 RESID 23 (C): ----- -0.236 ----- ----- ----- -0.635 RESID 24 (I): ----- 0.086 ----- ----- ----- 0.480 RESID 25 (G): ----- ----- ----- ----- ----- 0.899 RESID 26 (E): ----- -0.074 ----- ----- ----- 0.300 RESID 27 (E): ----- -0.110 ----- ----- ----- -0.159 RESID 28 (C): ----- 0.531 ----- ----- ----- -0.258 RESID 29 (K): ----- 0.100 ----- ----- ----- 0.894 RESID 30 (C): ----- 1.007 ----- ----- ----- 0.136 RESID 31 (V): ----- 0.229 ----- ----- ----- 1.061 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.423 ppm Count: 33 Average Difference: -0.064 +/- 0.425 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: 0.593 ppm Count: 30 Average Difference: -0.196 +/- 0.569 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.349 0.434 RESID 2 (S): H 8.629 8.629 8.712 -0.083 RESID 3 (A): HA 4.390 4.390 4.586 -0.196 RESID 3 (A): H 8.380 8.380 7.597 0.783 RESID 4 (F): HA 4.666 4.666 4.699 -0.033 RESID 4 (F): H 8.027 8.027 8.312 -0.285 RESID 5 (C): HA 4.412 4.412 4.390 0.022 RESID 5 (C): H 8.143 8.143 7.776 0.367 RESID 6 (N): HA 4.830 4.830 4.708 0.122 RESID 6 (N): H 8.725 8.725 8.303 0.422 RESID 7 (L): HA 3.977 3.977 4.050 -0.073 RESID 7 (L): H 8.787 8.787 8.839 -0.052 RESID 8 (A): HA 4.120 4.120 4.046 0.074 RESID 8 (A): H 8.354 8.354 8.041 0.313 RESID 9 (A): HA 4.152 4.152 4.629 -0.477 RESID 9 (A): H 7.884 7.884 7.791 0.093 RESID 10 (C): HA 4.637 4.637 4.507 0.130 RESID 10 (C): H 8.672 8.672 7.899 0.773 RESID 11 (E): HA 3.825 3.825 3.955 -0.130 RESID 11 (E): H 9.111 9.111 8.272 0.839 RESID 12 (L): HA 4.126 4.126 4.196 -0.070 RESID 12 (L): H 7.868 7.868 8.084 -0.216 RESID 13 (S): HA 4.278 4.278 4.551 -0.273 RESID 13 (S): H 8.360 8.360 7.687 0.673 RESID 14 (C): HA 4.495 4.495 4.631 -0.136 RESID 14 (C): H 8.312 8.312 7.826 0.486 RESID 15 (R): HA 4.467 4.467 4.361 0.106 RESID 15 (R): H 8.345 8.345 8.535 -0.190 RESID 16 (S): HA 4.392 4.392 4.287 0.105 RESID 16 (S): H 7.727 7.727 8.272 -0.545 RESID 17 (L): HA 4.570 4.570 4.526 0.044 RESID 17 (L): H 7.401 7.401 8.060 -0.659 RESID 18 (G): H 8.152 8.152 7.642 0.510 RESID 19 (L): HA 4.652 4.652 4.884 -0.232 RESID 19 (L): H 7.446 7.446 7.392 0.054 RESID 20 (L): HA 4.332 4.332 4.482 -0.150 RESID 20 (L): H 8.641 8.641 7.819 0.822 RESID 21 (G): H 8.018 8.018 8.805 -0.787 RESID 22 (K): HA 4.385 4.385 4.533 -0.148 RESID 22 (K): H 8.862 8.862 7.769 1.093 RESID 23 (C): HA 5.290 5.290 4.834 0.456 RESID 23 (C): H 8.240 8.240 8.729 -0.489 RESID 24 (I): HA 4.264 4.264 4.083 0.181 RESID 24 (I): H 9.040 9.040 7.880 1.160 RESID 25 (G): H 9.016 9.016 8.916 0.100 RESID 26 (E): HA 4.159 4.159 3.730 0.429 RESID 26 (E): H 8.831 8.831 8.115 0.716 RESID 27 (E): HA 4.530 4.530 4.513 0.017 RESID 27 (E): H 7.699 7.699 7.540 0.159 RESID 28 (C): HA 5.035 5.035 4.637 0.398 RESID 28 (C): H 8.701 8.701 8.838 -0.137 RESID 29 (K): HA 4.675 4.675 4.558 0.117 RESID 29 (K): H 9.492 9.492 8.467 1.025 RESID 30 (C): HA 5.708 5.708 4.689 1.019 RESID 30 (C): H 8.519 8.519 8.628 -0.109 RESID 31 (V): HA 4.934 4.934 4.434 0.500 RESID 31 (V): H 9.511 9.511 8.476 1.035 N HA C CA CB H RESID 3 (A): ----- -0.196 ----- ----- ----- 0.783 RESID 4 (F): ----- -0.033 ----- ----- ----- -0.285 RESID 5 (C): ----- 0.022 ----- ----- ----- 0.367 RESID 6 (N): ----- 0.122 ----- ----- ----- 0.422 RESID 7 (L): ----- -0.073 ----- ----- ----- -0.052 RESID 8 (A): ----- 0.074 ----- ----- ----- 0.313 RESID 9 (A): ----- -0.477 ----- ----- ----- 0.093 RESID 10 (C): ----- 0.130 ----- ----- ----- 0.773 RESID 11 (E): ----- -0.130 ----- ----- ----- 0.839 RESID 12 (L): ----- -0.070 ----- ----- ----- -0.216 RESID 13 (S): ----- -0.273 ----- ----- ----- 0.673 RESID 14 (C): ----- -0.136 ----- ----- ----- 0.486 RESID 15 (R): ----- 0.106 ----- ----- ----- -0.190 RESID 16 (S): ----- 0.105 ----- ----- ----- -0.545 RESID 17 (L): ----- 0.044 ----- ----- ----- -0.659 RESID 18 (G): ----- ----- ----- ----- ----- 0.510 RESID 19 (L): ----- -0.232 ----- ----- ----- 0.054 RESID 20 (L): ----- -0.150 ----- ----- ----- 0.822 RESID 21 (G): ----- ----- ----- ----- ----- -0.787 RESID 22 (K): ----- -0.148 ----- ----- ----- 1.093 RESID 23 (C): ----- 0.456 ----- ----- ----- -0.489 RESID 24 (I): ----- 0.181 ----- ----- ----- 1.160 RESID 25 (G): ----- ----- ----- ----- ----- 0.100 RESID 26 (E): ----- 0.429 ----- ----- ----- 0.716 RESID 27 (E): ----- 0.017 ----- ----- ----- 0.159 RESID 28 (C): ----- 0.398 ----- ----- ----- -0.137 RESID 29 (K): ----- 0.117 ----- ----- ----- 1.025 RESID 30 (C): ----- 1.019 ----- ----- ----- -0.109 RESID 31 (V): ----- 0.500 ----- ----- ----- 1.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.410 ppm Count: 33 Average Difference: -0.113 +/- 0.400 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: 0.605 ppm Count: 30 Average Difference: -0.262 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.498 0.285 RESID 2 (S): H 8.629 8.629 8.657 -0.028 RESID 3 (A): HA 4.390 4.390 4.648 -0.258 RESID 3 (A): H 8.380 8.380 7.961 0.419 RESID 4 (F): HA 4.666 4.666 5.036 -0.370 RESID 4 (F): H 8.027 8.027 8.213 -0.186 RESID 5 (C): HA 4.412 4.412 4.151 0.261 RESID 5 (C): H 8.143 8.143 7.792 0.351 RESID 6 (N): HA 4.830 4.830 4.842 -0.012 RESID 6 (N): H 8.725 8.725 8.304 0.421 RESID 7 (L): HA 3.977 3.977 4.059 -0.082 RESID 7 (L): H 8.787 8.787 8.746 0.041 RESID 8 (A): HA 4.120 4.120 4.195 -0.075 RESID 8 (A): H 8.354 8.354 7.980 0.374 RESID 9 (A): HA 4.152 4.152 4.444 -0.292 RESID 9 (A): H 7.884 7.884 7.699 0.185 RESID 10 (C): HA 4.637 4.637 4.329 0.308 RESID 10 (C): H 8.672 8.672 8.511 0.161 RESID 11 (E): HA 3.825 3.825 3.949 -0.124 RESID 11 (E): H 9.111 9.111 8.186 0.925 RESID 12 (L): HA 4.126 4.126 4.226 -0.100 RESID 12 (L): H 7.868 7.868 8.358 -0.490 RESID 13 (S): HA 4.278 4.278 4.518 -0.240 RESID 13 (S): H 8.360 8.360 7.926 0.434 RESID 14 (C): HA 4.495 4.495 4.697 -0.202 RESID 14 (C): H 8.312 8.312 7.788 0.524 RESID 15 (R): HA 4.467 4.467 4.380 0.087 RESID 15 (R): H 8.345 8.345 8.520 -0.175 RESID 16 (S): HA 4.392 4.392 4.279 0.113 RESID 16 (S): H 7.727 7.727 8.342 -0.615 RESID 17 (L): HA 4.570 4.570 4.483 0.087 RESID 17 (L): H 7.401 7.401 7.986 -0.585 RESID 18 (G): H 8.152 8.152 7.749 0.403 RESID 19 (L): HA 4.652 4.652 4.852 -0.200 RESID 19 (L): H 7.446 7.446 7.492 -0.046 RESID 20 (L): HA 4.332 4.332 4.591 -0.259 RESID 20 (L): H 8.641 8.641 8.308 0.333 RESID 21 (G): H 8.018 8.018 9.250 -1.232 RESID 22 (K): HA 4.385 4.385 4.649 -0.264 RESID 22 (K): H 8.862 8.862 7.692 1.170 RESID 23 (C): HA 5.290 5.290 4.440 0.850 RESID 23 (C): H 8.240 8.240 8.537 -0.297 RESID 24 (I): HA 4.264 4.264 4.308 -0.044 RESID 24 (I): H 9.040 9.040 8.611 0.429 RESID 25 (G): H 9.016 9.016 8.872 0.144 RESID 26 (E): HA 4.159 4.159 3.711 0.448 RESID 26 (E): H 8.831 8.831 8.929 -0.098 RESID 27 (E): HA 4.530 4.530 4.655 -0.125 RESID 27 (E): H 7.699 7.699 7.615 0.084 RESID 28 (C): HA 5.035 5.035 4.337 0.698 RESID 28 (C): H 8.701 8.701 8.617 0.084 RESID 29 (K): HA 4.675 4.675 4.604 0.071 RESID 29 (K): H 9.492 9.492 8.021 1.471 RESID 30 (C): HA 5.708 5.708 5.225 0.483 RESID 30 (C): H 8.519 8.519 8.457 0.062 RESID 31 (V): HA 4.934 4.934 4.604 0.330 RESID 31 (V): H 9.511 9.511 8.504 1.007 N HA C CA CB H RESID 3 (A): ----- -0.258 ----- ----- ----- 0.419 RESID 4 (F): ----- -0.370 ----- ----- ----- -0.186 RESID 5 (C): ----- 0.261 ----- ----- ----- 0.351 RESID 6 (N): ----- -0.012 ----- ----- ----- 0.421 RESID 7 (L): ----- -0.082 ----- ----- ----- 0.041 RESID 8 (A): ----- -0.075 ----- ----- ----- 0.374 RESID 9 (A): ----- -0.292 ----- ----- ----- 0.185 RESID 10 (C): ----- 0.308 ----- ----- ----- 0.161 RESID 11 (E): ----- -0.124 ----- ----- ----- 0.925 RESID 12 (L): ----- -0.100 ----- ----- ----- -0.490 RESID 13 (S): ----- -0.240 ----- ----- ----- 0.434 RESID 14 (C): ----- -0.202 ----- ----- ----- 0.524 RESID 15 (R): ----- 0.087 ----- ----- ----- -0.175 RESID 16 (S): ----- 0.113 ----- ----- ----- -0.615 RESID 17 (L): ----- 0.087 ----- ----- ----- -0.585 RESID 18 (G): ----- ----- ----- ----- ----- 0.403 RESID 19 (L): ----- -0.200 ----- ----- ----- -0.046 RESID 20 (L): ----- -0.259 ----- ----- ----- 0.333 RESID 21 (G): ----- ----- ----- ----- ----- -1.232 RESID 22 (K): ----- -0.264 ----- ----- ----- 1.170 RESID 23 (C): ----- 0.850 ----- ----- ----- -0.297 RESID 24 (I): ----- -0.044 ----- ----- ----- 0.429 RESID 25 (G): ----- ----- ----- ----- ----- 0.144 RESID 26 (E): ----- 0.448 ----- ----- ----- -0.098 RESID 27 (E): ----- -0.125 ----- ----- ----- 0.084 RESID 28 (C): ----- 0.698 ----- ----- ----- 0.084 RESID 29 (K): ----- 0.071 ----- ----- ----- 1.471 RESID 30 (C): ----- 0.483 ----- ----- ----- 0.062 RESID 31 (V): ----- 0.330 ----- ----- ----- 1.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.417 ppm Count: 33 Average Difference: -0.066 +/- 0.419 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: 0.568 ppm Count: 30 Average Difference: -0.176 +/- 0.550 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.535 0.248 RESID 2 (S): H 8.629 8.629 8.936 -0.307 RESID 3 (A): HA 4.390 4.390 4.258 0.132 RESID 3 (A): H 8.380 8.380 7.448 0.932 RESID 4 (F): HA 4.666 4.666 4.463 0.203 RESID 4 (F): H 8.027 8.027 7.652 0.375 RESID 5 (C): HA 4.412 4.412 4.642 -0.230 RESID 5 (C): H 8.143 8.143 8.307 -0.164 RESID 6 (N): HA 4.830 4.830 4.746 0.084 RESID 6 (N): H 8.725 8.725 8.361 0.364 RESID 7 (L): HA 3.977 3.977 4.204 -0.227 RESID 7 (L): H 8.787 8.787 8.796 -0.009 RESID 8 (A): HA 4.120 4.120 3.908 0.212 RESID 8 (A): H 8.354 8.354 8.073 0.281 RESID 9 (A): HA 4.152 4.152 4.246 -0.094 RESID 9 (A): H 7.884 7.884 8.296 -0.412 RESID 10 (C): HA 4.637 4.637 4.371 0.266 RESID 10 (C): H 8.672 8.672 7.469 1.203 RESID 11 (E): HA 3.825 3.825 3.958 -0.133 RESID 11 (E): H 9.111 9.111 8.231 0.880 RESID 12 (L): HA 4.126 4.126 4.164 -0.038 RESID 12 (L): H 7.868 7.868 7.736 0.132 RESID 13 (S): HA 4.278 4.278 4.497 -0.219 RESID 13 (S): H 8.360 8.360 7.830 0.530 RESID 14 (C): HA 4.495 4.495 4.747 -0.252 RESID 14 (C): H 8.312 8.312 8.004 0.308 RESID 15 (R): HA 4.467 4.467 4.372 0.095 RESID 15 (R): H 8.345 8.345 8.805 -0.460 RESID 16 (S): HA 4.392 4.392 4.354 0.038 RESID 16 (S): H 7.727 7.727 8.361 -0.634 RESID 17 (L): HA 4.570 4.570 4.604 -0.034 RESID 17 (L): H 7.401 7.401 8.035 -0.634 RESID 18 (G): H 8.152 8.152 7.728 0.424 RESID 19 (L): HA 4.652 4.652 5.130 -0.478 RESID 19 (L): H 7.446 7.446 7.549 -0.103 RESID 20 (L): HA 4.332 4.332 4.645 -0.313 RESID 20 (L): H 8.641 8.641 8.422 0.219 RESID 21 (G): H 8.018 8.018 8.677 -0.659 RESID 22 (K): HA 4.385 4.385 4.536 -0.151 RESID 22 (K): H 8.862 8.862 8.754 0.108 RESID 23 (C): HA 5.290 5.290 4.585 0.705 RESID 23 (C): H 8.240 8.240 8.759 -0.519 RESID 24 (I): HA 4.264 4.264 4.143 0.121 RESID 24 (I): H 9.040 9.040 7.715 1.325 RESID 25 (G): H 9.016 9.016 8.979 0.037 RESID 26 (E): HA 4.159 4.159 3.897 0.263 RESID 26 (E): H 8.831 8.831 8.091 0.740 RESID 27 (E): HA 4.530 4.530 4.571 -0.041 RESID 27 (E): H 7.699 7.699 7.692 0.007 RESID 28 (C): HA 5.035 5.035 4.486 0.549 RESID 28 (C): H 8.701 8.701 8.848 -0.147 RESID 29 (K): HA 4.675 4.675 4.720 -0.045 RESID 29 (K): H 9.492 9.492 8.833 0.659 RESID 30 (C): HA 5.708 5.708 5.296 0.412 RESID 30 (C): H 8.519 8.519 8.455 0.064 RESID 31 (V): HA 4.934 4.934 4.442 0.492 RESID 31 (V): H 9.511 9.511 8.656 0.855 N HA C CA CB H RESID 3 (A): ----- 0.132 ----- ----- ----- 0.932 RESID 4 (F): ----- 0.203 ----- ----- ----- 0.375 RESID 5 (C): ----- -0.230 ----- ----- ----- -0.164 RESID 6 (N): ----- 0.084 ----- ----- ----- 0.364 RESID 7 (L): ----- -0.227 ----- ----- ----- -0.009 RESID 8 (A): ----- 0.212 ----- ----- ----- 0.281 RESID 9 (A): ----- -0.094 ----- ----- ----- -0.412 RESID 10 (C): ----- 0.266 ----- ----- ----- 1.203 RESID 11 (E): ----- -0.133 ----- ----- ----- 0.880 RESID 12 (L): ----- -0.038 ----- ----- ----- 0.132 RESID 13 (S): ----- -0.219 ----- ----- ----- 0.530 RESID 14 (C): ----- -0.252 ----- ----- ----- 0.308 RESID 15 (R): ----- 0.095 ----- ----- ----- -0.460 RESID 16 (S): ----- 0.038 ----- ----- ----- -0.634 RESID 17 (L): ----- -0.034 ----- ----- ----- -0.634 RESID 18 (G): ----- ----- ----- ----- ----- 0.424 RESID 19 (L): ----- -0.478 ----- ----- ----- -0.103 RESID 20 (L): ----- -0.313 ----- ----- ----- 0.219 RESID 21 (G): ----- ----- ----- ----- ----- -0.659 RESID 22 (K): ----- -0.151 ----- ----- ----- 0.108 RESID 23 (C): ----- 0.705 ----- ----- ----- -0.519 RESID 24 (I): ----- 0.121 ----- ----- ----- 1.325 RESID 25 (G): ----- ----- ----- ----- ----- 0.037 RESID 26 (E): ----- 0.263 ----- ----- ----- 0.740 RESID 27 (E): ----- -0.041 ----- ----- ----- 0.007 RESID 28 (C): ----- 0.549 ----- ----- ----- -0.147 RESID 29 (K): ----- -0.045 ----- ----- ----- 0.659 RESID 30 (C): ----- 0.412 ----- ----- ----- 0.064 RESID 31 (V): ----- 0.492 ----- ----- ----- 0.855 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 33 Average Difference: -0.062 +/- 0.415 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: 0.565 ppm Count: 30 Average Difference: -0.180 +/- 0.545 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.555 0.228 RESID 2 (S): H 8.629 8.629 8.839 -0.210 RESID 3 (A): HA 4.390 4.390 4.414 -0.024 RESID 3 (A): H 8.380 8.380 8.118 0.262 RESID 4 (F): HA 4.666 4.666 4.143 0.523 RESID 4 (F): H 8.027 8.027 8.239 -0.212 RESID 5 (C): HA 4.412 4.412 4.354 0.058 RESID 5 (C): H 8.143 8.143 7.705 0.438 RESID 6 (N): HA 4.830 4.830 4.581 0.249 RESID 6 (N): H 8.725 8.725 8.813 -0.088 RESID 7 (L): HA 3.977 3.977 3.983 -0.006 RESID 7 (L): H 8.787 8.787 7.244 1.543 RESID 8 (A): HA 4.120 4.120 4.073 0.047 RESID 8 (A): H 8.354 8.354 8.494 -0.140 RESID 9 (A): HA 4.152 4.152 4.549 -0.397 RESID 9 (A): H 7.884 7.884 7.687 0.197 RESID 10 (C): HA 4.637 4.637 4.212 0.425 RESID 10 (C): H 8.672 8.672 8.214 0.458 RESID 11 (E): HA 3.825 3.825 3.948 -0.123 RESID 11 (E): H 9.111 9.111 8.363 0.748 RESID 12 (L): HA 4.126 4.126 4.291 -0.165 RESID 12 (L): H 7.868 7.868 8.394 -0.526 RESID 13 (S): HA 4.278 4.278 4.453 -0.175 RESID 13 (S): H 8.360 8.360 7.412 0.948 RESID 14 (C): HA 4.495 4.495 4.258 0.237 RESID 14 (C): H 8.312 8.312 8.653 -0.341 RESID 15 (R): HA 4.467 4.467 4.151 0.316 RESID 15 (R): H 8.345 8.345 8.419 -0.074 RESID 16 (S): HA 4.392 4.392 4.229 0.163 RESID 16 (S): H 7.727 7.727 8.081 -0.354 RESID 17 (L): HA 4.570 4.570 4.478 0.092 RESID 17 (L): H 7.401 7.401 7.889 -0.488 RESID 18 (G): H 8.152 8.152 7.829 0.323 RESID 19 (L): HA 4.652 4.652 4.648 0.004 RESID 19 (L): H 7.446 7.446 7.302 0.144 RESID 20 (L): HA 4.332 4.332 4.603 -0.271 RESID 20 (L): H 8.641 8.641 8.345 0.296 RESID 21 (G): H 8.018 8.018 8.970 -0.952 RESID 22 (K): HA 4.385 4.385 4.719 -0.334 RESID 22 (K): H 8.862 8.862 9.049 -0.187 RESID 23 (C): HA 5.290 5.290 5.172 0.118 RESID 23 (C): H 8.240 8.240 8.738 -0.498 RESID 24 (I): HA 4.264 4.264 4.278 -0.014 RESID 24 (I): H 9.040 9.040 9.092 -0.052 RESID 25 (G): H 9.016 9.016 8.798 0.218 RESID 26 (E): HA 4.159 4.159 3.810 0.349 RESID 26 (E): H 8.831 8.831 8.781 0.050 RESID 27 (E): HA 4.530 4.530 4.820 -0.290 RESID 27 (E): H 7.699 7.699 7.525 0.174 RESID 28 (C): HA 5.035 5.035 4.887 0.148 RESID 28 (C): H 8.701 8.701 8.707 -0.006 RESID 29 (K): HA 4.675 4.675 4.718 -0.043 RESID 29 (K): H 9.492 9.492 9.138 0.354 RESID 30 (C): HA 5.708 5.708 5.219 0.489 RESID 30 (C): H 8.519 8.519 8.424 0.095 RESID 31 (V): HA 4.934 4.934 4.633 0.301 RESID 31 (V): H 9.511 9.511 8.702 0.809 N HA C CA CB H RESID 3 (A): ----- -0.024 ----- ----- ----- 0.262 RESID 4 (F): ----- 0.523 ----- ----- ----- -0.212 RESID 5 (C): ----- 0.058 ----- ----- ----- 0.438 RESID 6 (N): ----- 0.249 ----- ----- ----- -0.088 RESID 7 (L): ----- -0.006 ----- ----- ----- 1.543 RESID 8 (A): ----- 0.047 ----- ----- ----- -0.140 RESID 9 (A): ----- -0.397 ----- ----- ----- 0.197 RESID 10 (C): ----- 0.425 ----- ----- ----- 0.458 RESID 11 (E): ----- -0.123 ----- ----- ----- 0.748 RESID 12 (L): ----- -0.165 ----- ----- ----- -0.526 RESID 13 (S): ----- -0.175 ----- ----- ----- 0.948 RESID 14 (C): ----- 0.237 ----- ----- ----- -0.341 RESID 15 (R): ----- 0.316 ----- ----- ----- -0.074 RESID 16 (S): ----- 0.163 ----- ----- ----- -0.354 RESID 17 (L): ----- 0.092 ----- ----- ----- -0.488 RESID 18 (G): ----- ----- ----- ----- ----- 0.323 RESID 19 (L): ----- 0.004 ----- ----- ----- 0.144 RESID 20 (L): ----- -0.271 ----- ----- ----- 0.296 RESID 21 (G): ----- ----- ----- ----- ----- -0.952 RESID 22 (K): ----- -0.334 ----- ----- ----- -0.187 RESID 23 (C): ----- 0.118 ----- ----- ----- -0.498 RESID 24 (I): ----- -0.014 ----- ----- ----- -0.052 RESID 25 (G): ----- ----- ----- ----- ----- 0.218 RESID 26 (E): ----- 0.349 ----- ----- ----- 0.050 RESID 27 (E): ----- -0.290 ----- ----- ----- 0.174 RESID 28 (C): ----- 0.148 ----- ----- ----- -0.006 RESID 29 (K): ----- -0.043 ----- ----- ----- 0.354 RESID 30 (C): ----- 0.489 ----- ----- ----- 0.095 RESID 31 (V): ----- 0.301 ----- ----- ----- 0.809 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 33 Average Difference: -0.088 +/- 0.386 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: 0.500 ppm Count: 30 Average Difference: -0.098 +/- 0.499 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.155 0.628 RESID 2 (S): H 8.629 8.629 8.745 -0.116 RESID 3 (A): HA 4.390 4.390 4.371 0.019 RESID 3 (A): H 8.380 8.380 8.292 0.088 RESID 4 (F): HA 4.666 4.666 4.697 -0.032 RESID 4 (F): H 8.027 8.027 7.511 0.516 RESID 5 (C): HA 4.412 4.412 4.746 -0.334 RESID 5 (C): H 8.143 8.143 8.289 -0.146 RESID 6 (N): HA 4.830 4.830 4.698 0.132 RESID 6 (N): H 8.725 8.725 8.197 0.528 RESID 7 (L): HA 3.977 3.977 4.520 -0.543 RESID 7 (L): H 8.787 8.787 8.493 0.294 RESID 8 (A): HA 4.120 4.120 3.977 0.143 RESID 8 (A): H 8.354 8.354 7.966 0.388 RESID 9 (A): HA 4.152 4.152 4.579 -0.427 RESID 9 (A): H 7.884 7.884 8.363 -0.479 RESID 10 (C): HA 4.637 4.637 4.355 0.282 RESID 10 (C): H 8.672 8.672 7.647 1.025 RESID 11 (E): HA 3.825 3.825 3.970 -0.145 RESID 11 (E): H 9.111 9.111 8.304 0.807 RESID 12 (L): HA 4.126 4.126 4.041 0.085 RESID 12 (L): H 7.868 7.868 7.950 -0.082 RESID 13 (S): HA 4.278 4.278 4.299 -0.021 RESID 13 (S): H 8.360 8.360 8.031 0.329 RESID 14 (C): HA 4.495 4.495 4.544 -0.049 RESID 14 (C): H 8.312 8.312 7.700 0.612 RESID 15 (R): HA 4.467 4.467 4.135 0.332 RESID 15 (R): H 8.345 8.345 8.597 -0.252 RESID 16 (S): HA 4.392 4.392 4.224 0.168 RESID 16 (S): H 7.727 7.727 8.064 -0.337 RESID 17 (L): HA 4.570 4.570 4.598 -0.028 RESID 17 (L): H 7.401 7.401 7.790 -0.389 RESID 18 (G): H 8.152 8.152 7.795 0.357 RESID 19 (L): HA 4.652 4.652 4.859 -0.207 RESID 19 (L): H 7.446 7.446 7.247 0.199 RESID 20 (L): HA 4.332 4.332 4.830 -0.498 RESID 20 (L): H 8.641 8.641 8.593 0.048 RESID 21 (G): H 8.018 8.018 9.321 -1.303 RESID 22 (K): HA 4.385 4.385 4.775 -0.390 RESID 22 (K): H 8.862 8.862 8.924 -0.062 RESID 23 (C): HA 5.290 5.290 4.446 0.844 RESID 23 (C): H 8.240 8.240 8.519 -0.279 RESID 24 (I): HA 4.264 4.264 4.440 -0.176 RESID 24 (I): H 9.040 9.040 8.615 0.425 RESID 25 (G): H 9.016 9.016 8.804 0.212 RESID 26 (E): HA 4.159 4.159 3.860 0.299 RESID 26 (E): H 8.831 8.831 8.666 0.165 RESID 27 (E): HA 4.530 4.530 4.644 -0.114 RESID 27 (E): H 7.699 7.699 7.748 -0.049 RESID 28 (C): HA 5.035 5.035 4.913 0.122 RESID 28 (C): H 8.701 8.701 8.895 -0.194 RESID 29 (K): HA 4.675 4.675 4.702 -0.027 RESID 29 (K): H 9.492 9.492 9.018 0.474 RESID 30 (C): HA 5.708 5.708 5.426 0.282 RESID 30 (C): H 8.519 8.519 8.548 -0.029 RESID 31 (V): HA 4.934 4.934 4.441 0.493 RESID 31 (V): H 9.511 9.511 8.210 1.301 N HA C CA CB H RESID 3 (A): ----- 0.019 ----- ----- ----- 0.088 RESID 4 (F): ----- -0.032 ----- ----- ----- 0.516 RESID 5 (C): ----- -0.334 ----- ----- ----- -0.146 RESID 6 (N): ----- 0.132 ----- ----- ----- 0.528 RESID 7 (L): ----- -0.543 ----- ----- ----- 0.294 RESID 8 (A): ----- 0.143 ----- ----- ----- 0.388 RESID 9 (A): ----- -0.427 ----- ----- ----- -0.479 RESID 10 (C): ----- 0.282 ----- ----- ----- 1.025 RESID 11 (E): ----- -0.145 ----- ----- ----- 0.807 RESID 12 (L): ----- 0.085 ----- ----- ----- -0.082 RESID 13 (S): ----- -0.021 ----- ----- ----- 0.329 RESID 14 (C): ----- -0.049 ----- ----- ----- 0.612 RESID 15 (R): ----- 0.332 ----- ----- ----- -0.252 RESID 16 (S): ----- 0.168 ----- ----- ----- -0.337 RESID 17 (L): ----- -0.028 ----- ----- ----- -0.389 RESID 18 (G): ----- ----- ----- ----- ----- 0.357 RESID 19 (L): ----- -0.207 ----- ----- ----- 0.199 RESID 20 (L): ----- -0.498 ----- ----- ----- 0.048 RESID 21 (G): ----- ----- ----- ----- ----- -1.303 RESID 22 (K): ----- -0.390 ----- ----- ----- -0.062 RESID 23 (C): ----- 0.844 ----- ----- ----- -0.279 RESID 24 (I): ----- -0.176 ----- ----- ----- 0.425 RESID 25 (G): ----- ----- ----- ----- ----- 0.212 RESID 26 (E): ----- 0.299 ----- ----- ----- 0.165 RESID 27 (E): ----- -0.114 ----- ----- ----- -0.049 RESID 28 (C): ----- 0.122 ----- ----- ----- -0.194 RESID 29 (K): ----- -0.027 ----- ----- ----- 0.474 RESID 30 (C): ----- 0.282 ----- ----- ----- -0.029 RESID 31 (V): ----- 0.493 ----- ----- ----- 1.301 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.439 ppm Count: 33 Average Difference: -0.043 +/- 0.444 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: 0.508 ppm Count: 30 Average Difference: -0.135 +/- 0.498 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.145 0.638 RESID 2 (S): H 8.629 8.629 8.622 0.007 RESID 3 (A): HA 4.390 4.390 4.473 -0.083 RESID 3 (A): H 8.380 8.380 8.381 -0.001 RESID 4 (F): HA 4.666 4.666 4.484 0.182 RESID 4 (F): H 8.027 8.027 7.824 0.203 RESID 5 (C): HA 4.412 4.412 4.453 -0.041 RESID 5 (C): H 8.143 8.143 7.581 0.562 RESID 6 (N): HA 4.830 4.830 4.562 0.268 RESID 6 (N): H 8.725 8.725 8.386 0.339 RESID 7 (L): HA 3.977 3.977 4.173 -0.196 RESID 7 (L): H 8.787 8.787 8.723 0.064 RESID 8 (A): HA 4.120 4.120 4.042 0.078 RESID 8 (A): H 8.354 8.354 8.197 0.157 RESID 9 (A): HA 4.152 4.152 4.462 -0.310 RESID 9 (A): H 7.884 7.884 7.610 0.274 RESID 10 (C): HA 4.637 4.637 4.598 0.039 RESID 10 (C): H 8.672 8.672 7.628 1.044 RESID 11 (E): HA 3.825 3.825 4.019 -0.194 RESID 11 (E): H 9.111 9.111 8.631 0.480 RESID 12 (L): HA 4.126 4.126 4.098 0.028 RESID 12 (L): H 7.868 7.868 8.054 -0.186 RESID 13 (S): HA 4.278 4.278 4.535 -0.257 RESID 13 (S): H 8.360 8.360 7.773 0.587 RESID 14 (C): HA 4.495 4.495 4.629 -0.134 RESID 14 (C): H 8.312 8.312 7.629 0.683 RESID 15 (R): HA 4.467 4.467 4.265 0.202 RESID 15 (R): H 8.345 8.345 8.336 0.009 RESID 16 (S): HA 4.392 4.392 4.306 0.086 RESID 16 (S): H 7.727 7.727 8.285 -0.558 RESID 17 (L): HA 4.570 4.570 4.731 -0.161 RESID 17 (L): H 7.401 7.401 7.774 -0.373 RESID 18 (G): H 8.152 8.152 7.799 0.353 RESID 19 (L): HA 4.652 4.652 4.991 -0.339 RESID 19 (L): H 7.446 7.446 7.590 -0.144 RESID 20 (L): HA 4.332 4.332 4.750 -0.418 RESID 20 (L): H 8.641 8.641 8.283 0.358 RESID 21 (G): H 8.018 8.018 9.478 -1.460 RESID 22 (K): HA 4.385 4.385 4.281 0.104 RESID 22 (K): H 8.862 8.862 7.886 0.976 RESID 23 (C): HA 5.290 5.290 5.385 -0.095 RESID 23 (C): H 8.240 8.240 8.624 -0.384 RESID 24 (I): HA 4.264 4.264 4.514 -0.250 RESID 24 (I): H 9.040 9.040 8.585 0.455 RESID 25 (G): H 9.016 9.016 8.966 0.050 RESID 26 (E): HA 4.159 4.159 3.913 0.246 RESID 26 (E): H 8.831 8.831 8.891 -0.060 RESID 27 (E): HA 4.530 4.530 4.588 -0.058 RESID 27 (E): H 7.699 7.699 7.655 0.044 RESID 28 (C): HA 5.035 5.035 4.762 0.273 RESID 28 (C): H 8.701 8.701 8.960 -0.259 RESID 29 (K): HA 4.675 4.675 4.600 0.075 RESID 29 (K): H 9.492 9.492 8.727 0.765 RESID 30 (C): HA 5.708 5.708 5.058 0.650 RESID 30 (C): H 8.519 8.519 8.548 -0.029 RESID 31 (V): HA 4.934 4.934 4.259 0.675 RESID 31 (V): H 9.511 9.511 8.214 1.297 N HA C CA CB H RESID 3 (A): ----- -0.083 ----- ----- ----- -0.001 RESID 4 (F): ----- 0.182 ----- ----- ----- 0.203 RESID 5 (C): ----- -0.041 ----- ----- ----- 0.562 RESID 6 (N): ----- 0.268 ----- ----- ----- 0.339 RESID 7 (L): ----- -0.196 ----- ----- ----- 0.064 RESID 8 (A): ----- 0.078 ----- ----- ----- 0.157 RESID 9 (A): ----- -0.310 ----- ----- ----- 0.274 RESID 10 (C): ----- 0.039 ----- ----- ----- 1.044 RESID 11 (E): ----- -0.194 ----- ----- ----- 0.480 RESID 12 (L): ----- 0.028 ----- ----- ----- -0.186 RESID 13 (S): ----- -0.257 ----- ----- ----- 0.587 RESID 14 (C): ----- -0.134 ----- ----- ----- 0.683 RESID 15 (R): ----- 0.202 ----- ----- ----- 0.009 RESID 16 (S): ----- 0.086 ----- ----- ----- -0.558 RESID 17 (L): ----- -0.161 ----- ----- ----- -0.373 RESID 18 (G): ----- ----- ----- ----- ----- 0.353 RESID 19 (L): ----- -0.339 ----- ----- ----- -0.144 RESID 20 (L): ----- -0.418 ----- ----- ----- 0.358 RESID 21 (G): ----- ----- ----- ----- ----- -1.460 RESID 22 (K): ----- 0.104 ----- ----- ----- 0.976 RESID 23 (C): ----- -0.095 ----- ----- ----- -0.384 RESID 24 (I): ----- -0.250 ----- ----- ----- 0.455 RESID 25 (G): ----- ----- ----- ----- ----- 0.050 RESID 26 (E): ----- 0.246 ----- ----- ----- -0.060 RESID 27 (E): ----- -0.058 ----- ----- ----- 0.044 RESID 28 (C): ----- 0.273 ----- ----- ----- -0.259 RESID 29 (K): ----- 0.075 ----- ----- ----- 0.765 RESID 30 (C): ----- 0.650 ----- ----- ----- -0.029 RESID 31 (V): ----- 0.675 ----- ----- ----- 1.297 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 33 Average Difference: -0.086 +/- 0.403 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: 0.555 ppm Count: 30 Average Difference: -0.175 +/- 0.536 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.652 0.131 RESID 2 (S): H 8.629 8.629 8.847 -0.218 RESID 3 (A): HA 4.390 4.390 4.653 -0.263 RESID 3 (A): H 8.380 8.380 7.806 0.574 RESID 4 (F): HA 4.666 4.666 4.578 0.088 RESID 4 (F): H 8.027 8.027 8.169 -0.142 RESID 5 (C): HA 4.412 4.412 4.366 0.046 RESID 5 (C): H 8.143 8.143 8.055 0.088 RESID 6 (N): HA 4.830 4.830 4.795 0.035 RESID 6 (N): H 8.725 8.725 8.845 -0.120 RESID 7 (L): HA 3.977 3.977 4.239 -0.262 RESID 7 (L): H 8.787 8.787 7.858 0.929 RESID 8 (A): HA 4.120 4.120 4.174 -0.054 RESID 8 (A): H 8.354 8.354 8.294 0.060 RESID 9 (A): HA 4.152 4.152 4.494 -0.342 RESID 9 (A): H 7.884 7.884 7.869 0.015 RESID 10 (C): HA 4.637 4.637 4.696 -0.059 RESID 10 (C): H 8.672 8.672 8.288 0.384 RESID 11 (E): HA 3.825 3.825 4.193 -0.368 RESID 11 (E): H 9.111 9.111 8.090 1.021 RESID 12 (L): HA 4.126 4.126 4.193 -0.067 RESID 12 (L): H 7.868 7.868 8.093 -0.225 RESID 13 (S): HA 4.278 4.278 4.423 -0.145 RESID 13 (S): H 8.360 8.360 7.575 0.785 RESID 14 (C): HA 4.495 4.495 4.638 -0.143 RESID 14 (C): H 8.312 8.312 7.788 0.524 RESID 15 (R): HA 4.467 4.467 4.290 0.177 RESID 15 (R): H 8.345 8.345 8.531 -0.186 RESID 16 (S): HA 4.392 4.392 4.293 0.099 RESID 16 (S): H 7.727 7.727 7.876 -0.149 RESID 17 (L): HA 4.570 4.570 4.621 -0.051 RESID 17 (L): H 7.401 7.401 8.039 -0.638 RESID 18 (G): H 8.152 8.152 8.010 0.142 RESID 19 (L): HA 4.652 4.652 4.874 -0.222 RESID 19 (L): H 7.446 7.446 7.472 -0.026 RESID 20 (L): HA 4.332 4.332 4.439 -0.107 RESID 20 (L): H 8.641 8.641 8.198 0.443 RESID 21 (G): H 8.018 8.018 8.248 -0.230 RESID 22 (K): HA 4.385 4.385 4.744 -0.359 RESID 22 (K): H 8.862 8.862 8.919 -0.057 RESID 23 (C): HA 5.290 5.290 5.575 -0.285 RESID 23 (C): H 8.240 8.240 8.908 -0.668 RESID 24 (I): HA 4.264 4.264 3.772 0.492 RESID 24 (I): H 9.040 9.040 9.458 -0.418 RESID 25 (G): H 9.016 9.016 8.083 0.933 RESID 26 (E): HA 4.159 4.159 3.737 0.422 RESID 26 (E): H 8.831 8.831 8.367 0.464 RESID 27 (E): HA 4.530 4.530 4.489 0.041 RESID 27 (E): H 7.699 7.699 8.068 -0.369 RESID 28 (C): HA 5.035 5.035 4.366 0.669 RESID 28 (C): H 8.701 8.701 8.846 -0.145 RESID 29 (K): HA 4.675 4.675 4.228 0.447 RESID 29 (K): H 9.492 9.492 8.084 1.408 RESID 30 (C): HA 5.708 5.708 5.374 0.334 RESID 30 (C): H 8.519 8.519 8.417 0.102 RESID 31 (V): HA 4.934 4.934 4.551 0.383 RESID 31 (V): H 9.511 9.511 8.481 1.030 N HA C CA CB H RESID 3 (A): ----- -0.263 ----- ----- ----- 0.574 RESID 4 (F): ----- 0.088 ----- ----- ----- -0.142 RESID 5 (C): ----- 0.046 ----- ----- ----- 0.088 RESID 6 (N): ----- 0.035 ----- ----- ----- -0.120 RESID 7 (L): ----- -0.262 ----- ----- ----- 0.929 RESID 8 (A): ----- -0.054 ----- ----- ----- 0.060 RESID 9 (A): ----- -0.342 ----- ----- ----- 0.015 RESID 10 (C): ----- -0.059 ----- ----- ----- 0.384 RESID 11 (E): ----- -0.368 ----- ----- ----- 1.021 RESID 12 (L): ----- -0.067 ----- ----- ----- -0.225 RESID 13 (S): ----- -0.145 ----- ----- ----- 0.785 RESID 14 (C): ----- -0.143 ----- ----- ----- 0.524 RESID 15 (R): ----- 0.177 ----- ----- ----- -0.186 RESID 16 (S): ----- 0.099 ----- ----- ----- -0.149 RESID 17 (L): ----- -0.051 ----- ----- ----- -0.638 RESID 18 (G): ----- ----- ----- ----- ----- 0.142 RESID 19 (L): ----- -0.222 ----- ----- ----- -0.026 RESID 20 (L): ----- -0.107 ----- ----- ----- 0.443 RESID 21 (G): ----- ----- ----- ----- ----- -0.230 RESID 22 (K): ----- -0.359 ----- ----- ----- -0.057 RESID 23 (C): ----- -0.285 ----- ----- ----- -0.668 RESID 24 (I): ----- 0.492 ----- ----- ----- -0.418 RESID 25 (G): ----- ----- ----- ----- ----- 0.933 RESID 26 (E): ----- 0.422 ----- ----- ----- 0.464 RESID 27 (E): ----- 0.041 ----- ----- ----- -0.369 RESID 28 (C): ----- 0.669 ----- ----- ----- -0.145 RESID 29 (K): ----- 0.447 ----- ----- ----- 1.408 RESID 30 (C): ----- 0.334 ----- ----- ----- 0.102 RESID 31 (V): ----- 0.383 ----- ----- ----- 1.030 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: 33 Average Difference: -0.036 +/- 0.386 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: 0.550 ppm Count: 30 Average Difference: -0.177 +/- 0.530 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.496 0.287 RESID 2 (S): H 8.629 8.629 9.053 -0.424 RESID 3 (A): HA 4.390 4.390 4.098 0.292 RESID 3 (A): H 8.380 8.380 8.153 0.227 RESID 4 (F): HA 4.666 4.666 4.631 0.035 RESID 4 (F): H 8.027 8.027 8.409 -0.382 RESID 5 (C): HA 4.412 4.412 4.276 0.136 RESID 5 (C): H 8.143 8.143 7.616 0.527 RESID 6 (N): HA 4.830 4.830 4.503 0.327 RESID 6 (N): H 8.725 8.725 8.352 0.373 RESID 7 (L): HA 3.977 3.977 4.537 -0.559 RESID 7 (L): H 8.787 8.787 8.477 0.310 RESID 8 (A): HA 4.120 4.120 4.096 0.024 RESID 8 (A): H 8.354 8.354 8.466 -0.112 RESID 9 (A): HA 4.152 4.152 4.419 -0.267 RESID 9 (A): H 7.884 7.884 8.074 -0.190 RESID 10 (C): HA 4.637 4.637 4.117 0.520 RESID 10 (C): H 8.672 8.672 7.974 0.698 RESID 11 (E): HA 3.825 3.825 4.017 -0.192 RESID 11 (E): H 9.111 9.111 8.173 0.938 RESID 12 (L): HA 4.126 4.126 3.947 0.179 RESID 12 (L): H 7.868 7.868 8.244 -0.376 RESID 13 (S): HA 4.278 4.278 4.196 0.082 RESID 13 (S): H 8.360 8.360 7.724 0.636 RESID 14 (C): HA 4.495 4.495 4.233 0.262 RESID 14 (C): H 8.312 8.312 8.715 -0.403 RESID 15 (R): HA 4.467 4.467 4.084 0.383 RESID 15 (R): H 8.345 8.345 8.643 -0.298 RESID 16 (S): HA 4.392 4.392 4.303 0.089 RESID 16 (S): H 7.727 7.727 7.577 0.150 RESID 17 (L): HA 4.570 4.570 4.415 0.155 RESID 17 (L): H 7.401 7.401 7.709 -0.308 RESID 18 (G): H 8.152 8.152 8.142 0.010 RESID 19 (L): HA 4.652 4.652 4.859 -0.207 RESID 19 (L): H 7.446 7.446 7.734 -0.288 RESID 20 (L): HA 4.332 4.332 4.512 -0.180 RESID 20 (L): H 8.641 8.641 8.413 0.228 RESID 21 (G): H 8.018 8.018 8.835 -0.817 RESID 22 (K): HA 4.385 4.385 4.535 -0.150 RESID 22 (K): H 8.862 8.862 7.885 0.977 RESID 23 (C): HA 5.290 5.290 5.137 0.153 RESID 23 (C): H 8.240 8.240 8.638 -0.398 RESID 24 (I): HA 4.264 4.264 4.349 -0.085 RESID 24 (I): H 9.040 9.040 8.969 0.071 RESID 25 (G): H 9.016 9.016 9.085 -0.069 RESID 26 (E): HA 4.159 4.159 3.880 0.279 RESID 26 (E): H 8.831 8.831 8.586 0.245 RESID 27 (E): HA 4.530 4.530 4.599 -0.069 RESID 27 (E): H 7.699 7.699 7.830 -0.131 RESID 28 (C): HA 5.035 5.035 5.111 -0.076 RESID 28 (C): H 8.701 8.701 8.727 -0.026 RESID 29 (K): HA 4.675 4.675 4.728 -0.053 RESID 29 (K): H 9.492 9.492 8.167 1.325 RESID 30 (C): HA 5.708 5.708 4.980 0.728 RESID 30 (C): H 8.519 8.519 8.640 -0.121 RESID 31 (V): HA 4.934 4.934 4.568 0.366 RESID 31 (V): H 9.511 9.511 8.372 1.139 N HA C CA CB H RESID 3 (A): ----- 0.292 ----- ----- ----- 0.227 RESID 4 (F): ----- 0.035 ----- ----- ----- -0.382 RESID 5 (C): ----- 0.136 ----- ----- ----- 0.527 RESID 6 (N): ----- 0.327 ----- ----- ----- 0.373 RESID 7 (L): ----- -0.559 ----- ----- ----- 0.310 RESID 8 (A): ----- 0.024 ----- ----- ----- -0.112 RESID 9 (A): ----- -0.267 ----- ----- ----- -0.190 RESID 10 (C): ----- 0.520 ----- ----- ----- 0.698 RESID 11 (E): ----- -0.192 ----- ----- ----- 0.938 RESID 12 (L): ----- 0.179 ----- ----- ----- -0.376 RESID 13 (S): ----- 0.082 ----- ----- ----- 0.636 RESID 14 (C): ----- 0.262 ----- ----- ----- -0.403 RESID 15 (R): ----- 0.383 ----- ----- ----- -0.298 RESID 16 (S): ----- 0.089 ----- ----- ----- 0.150 RESID 17 (L): ----- 0.155 ----- ----- ----- -0.308 RESID 18 (G): ----- ----- ----- ----- ----- 0.010 RESID 19 (L): ----- -0.207 ----- ----- ----- -0.288 RESID 20 (L): ----- -0.180 ----- ----- ----- 0.228 RESID 21 (G): ----- ----- ----- ----- ----- -0.817 RESID 22 (K): ----- -0.150 ----- ----- ----- 0.977 RESID 23 (C): ----- 0.153 ----- ----- ----- -0.398 RESID 24 (I): ----- -0.085 ----- ----- ----- 0.071 RESID 25 (G): ----- ----- ----- ----- ----- -0.069 RESID 26 (E): ----- 0.279 ----- ----- ----- 0.245 RESID 27 (E): ----- -0.069 ----- ----- ----- -0.131 RESID 28 (C): ----- -0.076 ----- ----- ----- -0.026 RESID 29 (K): ----- -0.053 ----- ----- ----- 1.325 RESID 30 (C): ----- 0.728 ----- ----- ----- -0.121 RESID 31 (V): ----- 0.366 ----- ----- ----- 1.139 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.392 ppm Count: 33 Average Difference: -0.119 +/- 0.379 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: 0.526 ppm Count: 30 Average Difference: -0.117 +/- 0.521 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.536 0.247 RESID 2 (S): H 8.629 8.629 8.266 0.363 RESID 3 (A): HA 4.390 4.390 4.470 -0.080 RESID 3 (A): H 8.380 8.380 8.450 -0.070 RESID 4 (F): HA 4.666 4.666 4.660 0.006 RESID 4 (F): H 8.027 8.027 7.345 0.682 RESID 5 (C): HA 4.412 4.412 4.533 -0.121 RESID 5 (C): H 8.143 8.143 7.682 0.461 RESID 6 (N): HA 4.830 4.830 4.687 0.143 RESID 6 (N): H 8.725 8.725 8.802 -0.077 RESID 7 (L): HA 3.977 3.977 4.037 -0.060 RESID 7 (L): H 8.787 8.787 7.672 1.115 RESID 8 (A): HA 4.120 4.120 4.009 0.111 RESID 8 (A): H 8.354 8.354 8.433 -0.079 RESID 9 (A): HA 4.152 4.152 4.392 -0.240 RESID 9 (A): H 7.884 7.884 7.882 0.002 RESID 10 (C): HA 4.637 4.637 4.422 0.215 RESID 10 (C): H 8.672 8.672 7.993 0.679 RESID 11 (E): HA 3.825 3.825 3.952 -0.127 RESID 11 (E): H 9.111 9.111 8.619 0.492 RESID 12 (L): HA 4.126 4.126 4.338 -0.212 RESID 12 (L): H 7.868 7.868 7.496 0.372 RESID 13 (S): HA 4.278 4.278 4.412 -0.134 RESID 13 (S): H 8.360 8.360 8.144 0.216 RESID 14 (C): HA 4.495 4.495 4.319 0.176 RESID 14 (C): H 8.312 8.312 8.216 0.096 RESID 15 (R): HA 4.467 4.467 4.381 0.086 RESID 15 (R): H 8.345 8.345 8.521 -0.176 RESID 16 (S): HA 4.392 4.392 4.283 0.109 RESID 16 (S): H 7.727 7.727 7.777 -0.050 RESID 17 (L): HA 4.570 4.570 4.558 0.012 RESID 17 (L): H 7.401 7.401 7.803 -0.402 RESID 18 (G): H 8.152 8.152 7.597 0.555 RESID 19 (L): HA 4.652 4.652 5.212 -0.560 RESID 19 (L): H 7.446 7.446 7.919 -0.473 RESID 20 (L): HA 4.332 4.332 4.596 -0.264 RESID 20 (L): H 8.641 8.641 8.728 -0.087 RESID 21 (G): H 8.018 8.018 8.286 -0.268 RESID 22 (K): HA 4.385 4.385 4.457 -0.072 RESID 22 (K): H 8.862 8.862 7.902 0.960 RESID 23 (C): HA 5.290 5.290 5.334 -0.044 RESID 23 (C): H 8.240 8.240 8.559 -0.319 RESID 24 (I): HA 4.264 4.264 4.324 -0.060 RESID 24 (I): H 9.040 9.040 8.726 0.314 RESID 25 (G): H 9.016 9.016 8.796 0.220 RESID 26 (E): HA 4.159 4.159 3.777 0.382 RESID 26 (E): H 8.831 8.831 8.793 0.038 RESID 27 (E): HA 4.530 4.530 4.594 -0.064 RESID 27 (E): H 7.699 7.699 7.526 0.173 RESID 28 (C): HA 5.035 5.035 4.347 0.688 RESID 28 (C): H 8.701 8.701 8.859 -0.158 RESID 29 (K): HA 4.675 4.675 4.591 0.084 RESID 29 (K): H 9.492 9.492 8.198 1.294 RESID 30 (C): HA 5.708 5.708 4.799 0.909 RESID 30 (C): H 8.519 8.519 8.469 0.050 RESID 31 (V): HA 4.934 4.934 4.846 0.088 RESID 31 (V): H 9.511 9.511 8.514 0.997 N HA C CA CB H RESID 3 (A): ----- -0.080 ----- ----- ----- -0.070 RESID 4 (F): ----- 0.006 ----- ----- ----- 0.682 RESID 5 (C): ----- -0.121 ----- ----- ----- 0.461 RESID 6 (N): ----- 0.143 ----- ----- ----- -0.077 RESID 7 (L): ----- -0.060 ----- ----- ----- 1.115 RESID 8 (A): ----- 0.111 ----- ----- ----- -0.079 RESID 9 (A): ----- -0.240 ----- ----- ----- 0.002 RESID 10 (C): ----- 0.215 ----- ----- ----- 0.679 RESID 11 (E): ----- -0.127 ----- ----- ----- 0.492 RESID 12 (L): ----- -0.212 ----- ----- ----- 0.372 RESID 13 (S): ----- -0.134 ----- ----- ----- 0.216 RESID 14 (C): ----- 0.176 ----- ----- ----- 0.096 RESID 15 (R): ----- 0.086 ----- ----- ----- -0.176 RESID 16 (S): ----- 0.109 ----- ----- ----- -0.050 RESID 17 (L): ----- 0.012 ----- ----- ----- -0.402 RESID 18 (G): ----- ----- ----- ----- ----- 0.555 RESID 19 (L): ----- -0.560 ----- ----- ----- -0.473 RESID 20 (L): ----- -0.264 ----- ----- ----- -0.087 RESID 21 (G): ----- ----- ----- ----- ----- -0.268 RESID 22 (K): ----- -0.072 ----- ----- ----- 0.960 RESID 23 (C): ----- -0.044 ----- ----- ----- -0.319 RESID 24 (I): ----- -0.060 ----- ----- ----- 0.314 RESID 25 (G): ----- ----- ----- ----- ----- 0.220 RESID 26 (E): ----- 0.382 ----- ----- ----- 0.038 RESID 27 (E): ----- -0.064 ----- ----- ----- 0.173 RESID 28 (C): ----- 0.688 ----- ----- ----- -0.158 RESID 29 (K): ----- 0.084 ----- ----- ----- 1.294 RESID 30 (C): ----- 0.909 ----- ----- ----- 0.050 RESID 31 (V): ----- 0.088 ----- ----- ----- 0.997 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 33 Average Difference: -0.085 +/- 0.390 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: 0.506 ppm Count: 30 Average Difference: -0.231 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.346 0.437 RESID 2 (S): H 8.629 8.629 8.654 -0.025 RESID 3 (A): HA 4.390 4.390 4.209 0.181 RESID 3 (A): H 8.380 8.380 7.422 0.958 RESID 4 (F): HA 4.666 4.666 4.739 -0.073 RESID 4 (F): H 8.027 8.027 7.935 0.092 RESID 5 (C): HA 4.412 4.412 4.708 -0.296 RESID 5 (C): H 8.143 8.143 8.315 -0.172 RESID 6 (N): HA 4.830 4.830 4.856 -0.026 RESID 6 (N): H 8.725 8.725 8.625 0.100 RESID 7 (L): HA 3.977 3.977 4.174 -0.197 RESID 7 (L): H 8.787 8.787 8.703 0.084 RESID 8 (A): HA 4.120 4.120 4.136 -0.016 RESID 8 (A): H 8.354 8.354 8.326 0.028 RESID 9 (A): HA 4.152 4.152 4.405 -0.253 RESID 9 (A): H 7.884 7.884 7.610 0.274 RESID 10 (C): HA 4.637 4.637 4.402 0.235 RESID 10 (C): H 8.672 8.672 8.589 0.083 RESID 11 (E): HA 3.825 3.825 3.940 -0.115 RESID 11 (E): H 9.111 9.111 8.369 0.742 RESID 12 (L): HA 4.126 4.126 4.069 0.057 RESID 12 (L): H 7.868 7.868 7.529 0.339 RESID 13 (S): HA 4.278 4.278 4.489 -0.211 RESID 13 (S): H 8.360 8.360 7.785 0.575 RESID 14 (C): HA 4.495 4.495 4.734 -0.239 RESID 14 (C): H 8.312 8.312 7.630 0.682 RESID 15 (R): HA 4.467 4.467 4.020 0.447 RESID 15 (R): H 8.345 8.345 8.659 -0.314 RESID 16 (S): HA 4.392 4.392 4.312 0.080 RESID 16 (S): H 7.727 7.727 7.786 -0.059 RESID 17 (L): HA 4.570 4.570 4.649 -0.079 RESID 17 (L): H 7.401 7.401 7.761 -0.360 RESID 18 (G): H 8.152 8.152 8.061 0.091 RESID 19 (L): HA 4.652 4.652 5.013 -0.361 RESID 19 (L): H 7.446 7.446 7.753 -0.307 RESID 20 (L): HA 4.332 4.332 4.427 -0.095 RESID 20 (L): H 8.641 8.641 8.142 0.499 RESID 21 (G): H 8.018 8.018 9.056 -1.038 RESID 22 (K): HA 4.385 4.385 4.533 -0.148 RESID 22 (K): H 8.862 8.862 7.646 1.216 RESID 23 (C): HA 5.290 5.290 4.666 0.624 RESID 23 (C): H 8.240 8.240 8.027 0.213 RESID 24 (I): HA 4.264 4.264 4.314 -0.050 RESID 24 (I): H 9.040 9.040 7.952 1.088 RESID 25 (G): H 9.016 9.016 8.789 0.227 RESID 26 (E): HA 4.159 4.159 4.026 0.133 RESID 26 (E): H 8.831 8.831 8.666 0.165 RESID 27 (E): HA 4.530 4.530 4.618 -0.088 RESID 27 (E): H 7.699 7.699 7.673 0.026 RESID 28 (C): HA 5.035 5.035 4.533 0.502 RESID 28 (C): H 8.701 8.701 8.773 -0.072 RESID 29 (K): HA 4.675 4.675 4.519 0.156 RESID 29 (K): H 9.492 9.492 8.011 1.481 RESID 30 (C): HA 5.708 5.708 5.199 0.509 RESID 30 (C): H 8.519 8.519 8.450 0.069 RESID 31 (V): HA 4.934 4.934 4.159 0.775 RESID 31 (V): H 9.511 9.511 7.976 1.535 N HA C CA CB H RESID 3 (A): ----- 0.181 ----- ----- ----- 0.958 RESID 4 (F): ----- -0.073 ----- ----- ----- 0.092 RESID 5 (C): ----- -0.296 ----- ----- ----- -0.172 RESID 6 (N): ----- -0.026 ----- ----- ----- 0.100 RESID 7 (L): ----- -0.197 ----- ----- ----- 0.084 RESID 8 (A): ----- -0.016 ----- ----- ----- 0.028 RESID 9 (A): ----- -0.253 ----- ----- ----- 0.274 RESID 10 (C): ----- 0.235 ----- ----- ----- 0.083 RESID 11 (E): ----- -0.115 ----- ----- ----- 0.742 RESID 12 (L): ----- 0.057 ----- ----- ----- 0.339 RESID 13 (S): ----- -0.211 ----- ----- ----- 0.575 RESID 14 (C): ----- -0.239 ----- ----- ----- 0.682 RESID 15 (R): ----- 0.447 ----- ----- ----- -0.314 RESID 16 (S): ----- 0.080 ----- ----- ----- -0.059 RESID 17 (L): ----- -0.079 ----- ----- ----- -0.360 RESID 18 (G): ----- ----- ----- ----- ----- 0.091 RESID 19 (L): ----- -0.361 ----- ----- ----- -0.307 RESID 20 (L): ----- -0.095 ----- ----- ----- 0.499 RESID 21 (G): ----- ----- ----- ----- ----- -1.038 RESID 22 (K): ----- -0.148 ----- ----- ----- 1.216 RESID 23 (C): ----- 0.624 ----- ----- ----- 0.213 RESID 24 (I): ----- -0.050 ----- ----- ----- 1.088 RESID 25 (G): ----- ----- ----- ----- ----- 0.227 RESID 26 (E): ----- 0.133 ----- ----- ----- 0.165 RESID 27 (E): ----- -0.088 ----- ----- ----- 0.026 RESID 28 (C): ----- 0.502 ----- ----- ----- -0.072 RESID 29 (K): ----- 0.156 ----- ----- ----- 1.481 RESID 30 (C): ----- 0.509 ----- ----- ----- 0.069 RESID 31 (V): ----- 0.775 ----- ----- ----- 1.535 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 33 Average Difference: -0.092 +/- 0.400 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: 0.620 ppm Count: 30 Average Difference: -0.274 +/- 0.565 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.212 0.571 RESID 2 (S): H 8.629 8.629 8.786 -0.157 RESID 3 (A): HA 4.390 4.390 4.631 -0.241 RESID 3 (A): H 8.380 8.380 7.592 0.788 RESID 4 (F): HA 4.666 4.666 4.152 0.514 RESID 4 (F): H 8.027 8.027 8.441 -0.414 RESID 5 (C): HA 4.412 4.412 4.437 -0.025 RESID 5 (C): H 8.143 8.143 7.141 1.002 RESID 6 (N): HA 4.830 4.830 4.896 -0.066 RESID 6 (N): H 8.725 8.725 8.339 0.386 RESID 7 (L): HA 3.977 3.977 4.570 -0.593 RESID 7 (L): H 8.787 8.787 8.429 0.358 RESID 8 (A): HA 4.120 4.120 4.084 0.036 RESID 8 (A): H 8.354 8.354 8.225 0.129 RESID 9 (A): HA 4.152 4.152 4.282 -0.130 RESID 9 (A): H 7.884 7.884 8.122 -0.238 RESID 10 (C): HA 4.637 4.637 4.214 0.423 RESID 10 (C): H 8.672 8.672 8.203 0.469 RESID 11 (E): HA 3.825 3.825 3.908 -0.083 RESID 11 (E): H 9.111 9.111 8.400 0.711 RESID 12 (L): HA 4.126 4.126 4.157 -0.031 RESID 12 (L): H 7.868 7.868 7.248 0.620 RESID 13 (S): HA 4.278 4.278 4.237 0.041 RESID 13 (S): H 8.360 8.360 7.887 0.473 RESID 14 (C): HA 4.495 4.495 4.651 -0.156 RESID 14 (C): H 8.312 8.312 8.088 0.224 RESID 15 (R): HA 4.467 4.467 4.132 0.335 RESID 15 (R): H 8.345 8.345 7.799 0.546 RESID 16 (S): HA 4.392 4.392 4.336 0.056 RESID 16 (S): H 7.727 7.727 8.486 -0.759 RESID 17 (L): HA 4.570 4.570 4.565 0.005 RESID 17 (L): H 7.401 7.401 7.579 -0.178 RESID 18 (G): H 8.152 8.152 7.884 0.268 RESID 19 (L): HA 4.652 4.652 4.980 -0.328 RESID 19 (L): H 7.446 7.446 7.658 -0.212 RESID 20 (L): HA 4.332 4.332 4.959 -0.627 RESID 20 (L): H 8.641 8.641 8.379 0.262 RESID 21 (G): H 8.018 8.018 9.125 -1.107 RESID 22 (K): HA 4.385 4.385 4.633 -0.248 RESID 22 (K): H 8.862 8.862 8.599 0.263 RESID 23 (C): HA 5.290 5.290 5.227 0.063 RESID 23 (C): H 8.240 8.240 8.755 -0.515 RESID 24 (I): HA 4.264 4.264 4.349 -0.085 RESID 24 (I): H 9.040 9.040 8.406 0.634 RESID 25 (G): H 9.016 9.016 8.552 0.464 RESID 26 (E): HA 4.159 4.159 3.751 0.408 RESID 26 (E): H 8.831 8.831 8.655 0.176 RESID 27 (E): HA 4.530 4.530 4.465 0.065 RESID 27 (E): H 7.699 7.699 7.760 -0.061 RESID 28 (C): HA 5.035 5.035 4.342 0.693 RESID 28 (C): H 8.701 8.701 8.732 -0.031 RESID 29 (K): HA 4.675 4.675 4.656 0.019 RESID 29 (K): H 9.492 9.492 8.101 1.391 RESID 30 (C): HA 5.708 5.708 5.288 0.420 RESID 30 (C): H 8.519 8.519 8.394 0.125 RESID 31 (V): HA 4.934 4.934 4.172 0.762 RESID 31 (V): H 9.511 9.511 8.392 1.119 N HA C CA CB H RESID 3 (A): ----- -0.241 ----- ----- ----- 0.788 RESID 4 (F): ----- 0.514 ----- ----- ----- -0.414 RESID 5 (C): ----- -0.025 ----- ----- ----- 1.002 RESID 6 (N): ----- -0.066 ----- ----- ----- 0.386 RESID 7 (L): ----- -0.593 ----- ----- ----- 0.358 RESID 8 (A): ----- 0.036 ----- ----- ----- 0.129 RESID 9 (A): ----- -0.130 ----- ----- ----- -0.238 RESID 10 (C): ----- 0.423 ----- ----- ----- 0.469 RESID 11 (E): ----- -0.083 ----- ----- ----- 0.711 RESID 12 (L): ----- -0.031 ----- ----- ----- 0.620 RESID 13 (S): ----- 0.041 ----- ----- ----- 0.473 RESID 14 (C): ----- -0.156 ----- ----- ----- 0.224 RESID 15 (R): ----- 0.335 ----- ----- ----- 0.546 RESID 16 (S): ----- 0.056 ----- ----- ----- -0.759 RESID 17 (L): ----- 0.005 ----- ----- ----- -0.178 RESID 18 (G): ----- ----- ----- ----- ----- 0.268 RESID 19 (L): ----- -0.328 ----- ----- ----- -0.212 RESID 20 (L): ----- -0.627 ----- ----- ----- 0.262 RESID 21 (G): ----- ----- ----- ----- ----- -1.107 RESID 22 (K): ----- -0.248 ----- ----- ----- 0.263 RESID 23 (C): ----- 0.063 ----- ----- ----- -0.515 RESID 24 (I): ----- -0.085 ----- ----- ----- 0.634 RESID 25 (G): ----- ----- ----- ----- ----- 0.464 RESID 26 (E): ----- 0.408 ----- ----- ----- 0.176 RESID 27 (E): ----- 0.065 ----- ----- ----- -0.061 RESID 28 (C): ----- 0.693 ----- ----- ----- -0.031 RESID 29 (K): ----- 0.019 ----- ----- ----- 1.391 RESID 30 (C): ----- 0.420 ----- ----- ----- 0.125 RESID 31 (V): ----- 0.762 ----- ----- ----- 1.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.455 ppm Count: 33 Average Difference: -0.037 +/- 0.461 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: 0.579 ppm Count: 30 Average Difference: -0.225 +/- 0.543 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.246 0.537 RESID 2 (S): H 8.629 8.629 8.859 -0.230 RESID 3 (A): HA 4.390 4.390 4.484 -0.094 RESID 3 (A): H 8.380 8.380 7.768 0.612 RESID 4 (F): HA 4.666 4.666 4.801 -0.135 RESID 4 (F): H 8.027 8.027 7.519 0.508 RESID 5 (C): HA 4.412 4.412 4.433 -0.021 RESID 5 (C): H 8.143 8.143 7.577 0.566 RESID 6 (N): HA 4.830 4.830 4.623 0.207 RESID 6 (N): H 8.725 8.725 8.857 -0.132 RESID 7 (L): HA 3.977 3.977 4.026 -0.049 RESID 7 (L): H 8.787 8.787 7.801 0.986 RESID 8 (A): HA 4.120 4.120 3.977 0.143 RESID 8 (A): H 8.354 8.354 8.369 -0.015 RESID 9 (A): HA 4.152 4.152 4.274 -0.122 RESID 9 (A): H 7.884 7.884 7.530 0.354 RESID 10 (C): HA 4.637 4.637 4.306 0.331 RESID 10 (C): H 8.672 8.672 8.442 0.230 RESID 11 (E): HA 3.825 3.825 4.043 -0.218 RESID 11 (E): H 9.111 9.111 8.410 0.701 RESID 12 (L): HA 4.126 4.126 4.055 0.071 RESID 12 (L): H 7.868 7.868 7.373 0.495 RESID 13 (S): HA 4.278 4.278 4.220 0.058 RESID 13 (S): H 8.360 8.360 7.585 0.775 RESID 14 (C): HA 4.495 4.495 4.357 0.138 RESID 14 (C): H 8.312 8.312 7.998 0.314 RESID 15 (R): HA 4.467 4.467 4.233 0.234 RESID 15 (R): H 8.345 8.345 7.784 0.561 RESID 16 (S): HA 4.392 4.392 4.304 0.088 RESID 16 (S): H 7.727 7.727 8.122 -0.395 RESID 17 (L): HA 4.570 4.570 4.573 -0.003 RESID 17 (L): H 7.401 7.401 7.635 -0.234 RESID 18 (G): H 8.152 8.152 8.054 0.098 RESID 19 (L): HA 4.652 4.652 4.986 -0.334 RESID 19 (L): H 7.446 7.446 7.708 -0.262 RESID 20 (L): HA 4.332 4.332 4.547 -0.215 RESID 20 (L): H 8.641 8.641 8.364 0.277 RESID 21 (G): H 8.018 8.018 9.170 -1.152 RESID 22 (K): HA 4.385 4.385 4.698 -0.313 RESID 22 (K): H 8.862 8.862 7.637 1.225 RESID 23 (C): HA 5.290 5.290 4.710 0.580 RESID 23 (C): H 8.240 8.240 8.635 -0.395 RESID 24 (I): HA 4.264 4.264 4.505 -0.240 RESID 24 (I): H 9.040 9.040 8.780 0.260 RESID 25 (G): H 9.016 9.016 8.250 0.766 RESID 26 (E): HA 4.159 4.159 3.833 0.326 RESID 26 (E): H 8.831 8.831 8.423 0.408 RESID 27 (E): HA 4.530 4.530 4.516 0.014 RESID 27 (E): H 7.699 7.699 8.062 -0.363 RESID 28 (C): HA 5.035 5.035 4.255 0.780 RESID 28 (C): H 8.701 8.701 8.793 -0.092 RESID 29 (K): HA 4.675 4.675 4.703 -0.028 RESID 29 (K): H 9.492 9.492 8.276 1.216 RESID 30 (C): HA 5.708 5.708 5.173 0.535 RESID 30 (C): H 8.519 8.519 8.187 0.332 RESID 31 (V): HA 4.934 4.934 4.141 0.793 RESID 31 (V): H 9.511 9.511 8.163 1.348 N HA C CA CB H RESID 3 (A): ----- -0.094 ----- ----- ----- 0.612 RESID 4 (F): ----- -0.135 ----- ----- ----- 0.508 RESID 5 (C): ----- -0.021 ----- ----- ----- 0.566 RESID 6 (N): ----- 0.207 ----- ----- ----- -0.132 RESID 7 (L): ----- -0.049 ----- ----- ----- 0.986 RESID 8 (A): ----- 0.143 ----- ----- ----- -0.015 RESID 9 (A): ----- -0.122 ----- ----- ----- 0.354 RESID 10 (C): ----- 0.331 ----- ----- ----- 0.230 RESID 11 (E): ----- -0.218 ----- ----- ----- 0.701 RESID 12 (L): ----- 0.071 ----- ----- ----- 0.495 RESID 13 (S): ----- 0.058 ----- ----- ----- 0.775 RESID 14 (C): ----- 0.138 ----- ----- ----- 0.314 RESID 15 (R): ----- 0.234 ----- ----- ----- 0.561 RESID 16 (S): ----- 0.088 ----- ----- ----- -0.395 RESID 17 (L): ----- -0.003 ----- ----- ----- -0.234 RESID 18 (G): ----- ----- ----- ----- ----- 0.098 RESID 19 (L): ----- -0.334 ----- ----- ----- -0.262 RESID 20 (L): ----- -0.215 ----- ----- ----- 0.277 RESID 21 (G): ----- ----- ----- ----- ----- -1.152 RESID 22 (K): ----- -0.313 ----- ----- ----- 1.225 RESID 23 (C): ----- 0.580 ----- ----- ----- -0.395 RESID 24 (I): ----- -0.240 ----- ----- ----- 0.260 RESID 25 (G): ----- ----- ----- ----- ----- 0.766 RESID 26 (E): ----- 0.326 ----- ----- ----- 0.408 RESID 27 (E): ----- 0.014 ----- ----- ----- -0.363 RESID 28 (C): ----- 0.780 ----- ----- ----- -0.092 RESID 29 (K): ----- -0.028 ----- ----- ----- 1.216 RESID 30 (C): ----- 0.535 ----- ----- ----- 0.332 RESID 31 (V): ----- 0.793 ----- ----- ----- 1.348 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.422 ppm Count: 33 Average Difference: -0.093 +/- 0.419 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: 0.623 ppm Count: 30 Average Difference: -0.292 +/- 0.559 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.783 4.783 4.273 0.510 RESID 2 (S): H 8.629 8.629 9.027 -0.398 RESID 3 (A): HA 4.390 4.390 4.588 -0.198 RESID 3 (A): H 8.380 8.380 7.316 1.064 RESID 4 (F): HA 4.666 4.666 4.456 0.210 RESID 4 (F): H 8.027 8.027 8.467 -0.440 RESID 5 (C): HA 4.412 4.412 4.345 0.067 RESID 5 (C): H 8.143 8.143 8.832 -0.689 RESID 6 (N): HA 4.830 4.830 4.917 -0.087 RESID 6 (N): H 8.725 8.725 8.636 0.089 RESID 7 (L): HA 3.977 3.977 4.190 -0.213 RESID 7 (L): H 8.787 8.787 8.807 -0.020 RESID 8 (A): HA 4.120 4.120 4.124 -0.004 RESID 8 (A): H 8.354 8.354 8.432 -0.078 RESID 9 (A): HA 4.152 4.152 4.325 -0.173 RESID 9 (A): H 7.884 7.884 7.617 0.267 RESID 10 (C): HA 4.637 4.637 4.231 0.406 RESID 10 (C): H 8.672 8.672 8.330 0.342 RESID 11 (E): HA 3.825 3.825 3.958 -0.133 RESID 11 (E): H 9.111 9.111 8.343 0.768 RESID 12 (L): HA 4.126 4.126 4.050 0.076 RESID 12 (L): H 7.868 7.868 8.262 -0.394 RESID 13 (S): HA 4.278 4.278 4.260 0.018 RESID 13 (S): H 8.360 8.360 7.567 0.793 RESID 14 (C): HA 4.495 4.495 4.430 0.065 RESID 14 (C): H 8.312 8.312 8.355 -0.043 RESID 15 (R): HA 4.467 4.467 4.355 0.112 RESID 15 (R): H 8.345 8.345 8.696 -0.351 RESID 16 (S): HA 4.392 4.392 4.275 0.117 RESID 16 (S): H 7.727 7.727 8.109 -0.382 RESID 17 (L): HA 4.570 4.570 4.495 0.075 RESID 17 (L): H 7.401 7.401 7.706 -0.305 RESID 18 (G): H 8.152 8.152 7.897 0.255 RESID 19 (L): HA 4.652 4.652 4.968 -0.316 RESID 19 (L): H 7.446 7.446 7.473 -0.027 RESID 20 (L): HA 4.332 4.332 4.934 -0.602 RESID 20 (L): H 8.641 8.641 8.557 0.084 RESID 21 (G): H 8.018 8.018 9.240 -1.222 RESID 22 (K): HA 4.385 4.385 4.796 -0.411 RESID 22 (K): H 8.862 8.862 9.008 -0.146 RESID 23 (C): HA 5.290 5.290 5.028 0.262 RESID 23 (C): H 8.240 8.240 8.729 -0.489 RESID 24 (I): HA 4.264 4.264 4.302 -0.038 RESID 24 (I): H 9.040 9.040 8.767 0.273 RESID 25 (G): H 9.016 9.016 9.014 0.002 RESID 26 (E): HA 4.159 4.159 3.756 0.403 RESID 26 (E): H 8.831 8.831 8.810 0.021 RESID 27 (E): HA 4.530 4.530 4.840 -0.310 RESID 27 (E): H 7.699 7.699 7.445 0.254 RESID 28 (C): HA 5.035 5.035 4.677 0.358 RESID 28 (C): H 8.701 8.701 8.941 -0.240 RESID 29 (K): HA 4.675 4.675 4.700 -0.025 RESID 29 (K): H 9.492 9.492 9.077 0.415 RESID 30 (C): HA 5.708 5.708 5.365 0.343 RESID 30 (C): H 8.519 8.519 8.598 -0.079 RESID 31 (V): HA 4.934 4.934 4.593 0.341 RESID 31 (V): H 9.511 9.511 8.899 0.612 N HA C CA CB H RESID 3 (A): ----- -0.198 ----- ----- ----- 1.064 RESID 4 (F): ----- 0.210 ----- ----- ----- -0.440 RESID 5 (C): ----- 0.067 ----- ----- ----- -0.689 RESID 6 (N): ----- -0.087 ----- ----- ----- 0.089 RESID 7 (L): ----- -0.213 ----- ----- ----- -0.020 RESID 8 (A): ----- -0.004 ----- ----- ----- -0.078 RESID 9 (A): ----- -0.173 ----- ----- ----- 0.267 RESID 10 (C): ----- 0.406 ----- ----- ----- 0.342 RESID 11 (E): ----- -0.133 ----- ----- ----- 0.768 RESID 12 (L): ----- 0.076 ----- ----- ----- -0.394 RESID 13 (S): ----- 0.018 ----- ----- ----- 0.793 RESID 14 (C): ----- 0.065 ----- ----- ----- -0.043 RESID 15 (R): ----- 0.112 ----- ----- ----- -0.351 RESID 16 (S): ----- 0.117 ----- ----- ----- -0.382 RESID 17 (L): ----- 0.075 ----- ----- ----- -0.305 RESID 18 (G): ----- ----- ----- ----- ----- 0.255 RESID 19 (L): ----- -0.316 ----- ----- ----- -0.027 RESID 20 (L): ----- -0.602 ----- ----- ----- 0.084 RESID 21 (G): ----- ----- ----- ----- ----- -1.222 RESID 22 (K): ----- -0.411 ----- ----- ----- -0.146 RESID 23 (C): ----- 0.262 ----- ----- ----- -0.489 RESID 24 (I): ----- -0.038 ----- ----- ----- 0.273 RESID 25 (G): ----- ----- ----- ----- ----- 0.002 RESID 26 (E): ----- 0.403 ----- ----- ----- 0.021 RESID 27 (E): ----- -0.310 ----- ----- ----- 0.254 RESID 28 (C): ----- 0.358 ----- ----- ----- -0.240 RESID 29 (K): ----- -0.025 ----- ----- ----- 0.415 RESID 30 (C): ----- 0.343 ----- ----- ----- -0.079 RESID 31 (V): ----- 0.341 ----- ----- ----- 0.612 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 33 Average Difference: -0.043 +/- 0.401 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: 0.465 ppm Count: 30 Average Difference: 0.002 +/- 0.473 ppm