For BMRB entry 25941: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.659 -0.644 RESID 2 (L): H 8.634 8.634 8.348 0.286 RESID 3 (F): HA 4.289 4.289 4.785 -0.496 RESID 3 (F): H 8.273 8.273 7.824 0.449 RESID 4 (D): HA 4.313 4.313 4.489 -0.176 RESID 4 (D): H 7.771 7.771 8.530 -0.759 RESID 5 (K): HA 4.103 4.103 4.097 0.006 RESID 5 (K): H 7.831 7.831 8.601 -0.770 RESID 6 (I): HA 3.676 3.676 4.045 -0.369 RESID 6 (I): H 7.687 7.687 7.488 0.199 RESID 7 (R): HA 3.809 3.809 3.921 -0.112 RESID 7 (R): H 7.912 7.912 8.451 -0.539 RESID 8 (Q): HA 4.085 4.085 4.048 0.037 RESID 8 (Q): H 7.489 7.489 7.942 -0.453 RESID 9 (V): HA 4.034 4.034 3.891 0.143 RESID 9 (V): H 7.530 7.530 7.816 -0.286 RESID 10 (I): HA 3.987 3.987 3.793 0.194 RESID 10 (I): H 7.399 7.399 7.540 -0.141 RESID 11 (R): HA 4.270 4.270 4.019 0.251 RESID 11 (R): H 7.831 7.831 7.879 -0.048 N HA C CA CB H RESID 3 (F): ----- -0.496 ----- ----- ----- 0.449 RESID 4 (D): ----- -0.176 ----- ----- ----- -0.759 RESID 5 (K): ----- 0.006 ----- ----- ----- -0.770 RESID 6 (I): ----- -0.369 ----- ----- ----- 0.199 RESID 7 (R): ----- -0.112 ----- ----- ----- -0.539 RESID 8 (Q): ----- 0.037 ----- ----- ----- -0.453 RESID 9 (V): ----- 0.143 ----- ----- ----- -0.286 RESID 10 (I): ----- 0.194 ----- ----- ----- -0.141 RESID 11 (R): ----- 0.251 ----- ----- ----- -0.048 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 10 Average Difference: 0.117 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 10 Average Difference: 0.206 +/- 0.430 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.560 -0.545 RESID 2 (L): H 8.634 8.634 8.463 0.171 RESID 3 (F): HA 4.289 4.289 4.792 -0.503 RESID 3 (F): H 8.273 8.273 7.719 0.554 RESID 4 (D): HA 4.313 4.313 4.501 -0.188 RESID 4 (D): H 7.771 7.771 8.641 -0.870 RESID 5 (K): HA 4.103 4.103 4.108 -0.005 RESID 5 (K): H 7.831 7.831 8.557 -0.726 RESID 6 (I): HA 3.676 3.676 4.064 -0.388 RESID 6 (I): H 7.687 7.687 7.512 0.175 RESID 7 (R): HA 3.809 3.809 3.908 -0.099 RESID 7 (R): H 7.912 7.912 8.467 -0.555 RESID 8 (Q): HA 4.085 4.085 4.074 0.011 RESID 8 (Q): H 7.489 7.489 7.934 -0.445 RESID 9 (V): HA 4.034 4.034 3.903 0.131 RESID 9 (V): H 7.530 7.530 7.883 -0.353 RESID 10 (I): HA 3.987 3.987 3.768 0.219 RESID 10 (I): H 7.399 7.399 7.638 -0.239 RESID 11 (R): HA 4.270 4.270 3.956 0.314 RESID 11 (R): H 7.831 7.831 7.871 -0.040 N HA C CA CB H RESID 3 (F): ----- -0.503 ----- ----- ----- 0.554 RESID 4 (D): ----- -0.188 ----- ----- ----- -0.870 RESID 5 (K): ----- -0.005 ----- ----- ----- -0.726 RESID 6 (I): ----- -0.388 ----- ----- ----- 0.175 RESID 7 (R): ----- -0.099 ----- ----- ----- -0.555 RESID 8 (Q): ----- 0.011 ----- ----- ----- -0.445 RESID 9 (V): ----- 0.131 ----- ----- ----- -0.353 RESID 10 (I): ----- 0.219 ----- ----- ----- -0.239 RESID 11 (R): ----- 0.314 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 10 Average Difference: 0.105 +/- 0.298 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: 0.484 ppm Count: 10 Average Difference: 0.233 +/- 0.447 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.562 -0.547 RESID 2 (L): H 8.634 8.634 8.455 0.179 RESID 3 (F): HA 4.289 4.289 4.779 -0.490 RESID 3 (F): H 8.273 8.273 7.732 0.541 RESID 4 (D): HA 4.313 4.313 4.490 -0.177 RESID 4 (D): H 7.771 7.771 8.527 -0.756 RESID 5 (K): HA 4.103 4.103 4.084 0.019 RESID 5 (K): H 7.831 7.831 8.645 -0.814 RESID 6 (I): HA 3.676 3.676 4.058 -0.382 RESID 6 (I): H 7.687 7.687 7.504 0.183 RESID 7 (R): HA 3.809 3.809 3.882 -0.073 RESID 7 (R): H 7.912 7.912 8.427 -0.515 RESID 8 (Q): HA 4.085 4.085 4.028 0.057 RESID 8 (Q): H 7.489 7.489 7.931 -0.442 RESID 9 (V): HA 4.034 4.034 3.862 0.172 RESID 9 (V): H 7.530 7.530 7.777 -0.247 RESID 10 (I): HA 3.987 3.987 3.761 0.226 RESID 10 (I): H 7.399 7.399 7.512 -0.113 RESID 11 (R): HA 4.270 4.270 3.976 0.294 RESID 11 (R): H 7.831 7.831 7.824 0.007 N HA C CA CB H RESID 3 (F): ----- -0.490 ----- ----- ----- 0.541 RESID 4 (D): ----- -0.177 ----- ----- ----- -0.756 RESID 5 (K): ----- 0.019 ----- ----- ----- -0.814 RESID 6 (I): ----- -0.382 ----- ----- ----- 0.183 RESID 7 (R): ----- -0.073 ----- ----- ----- -0.515 RESID 8 (Q): ----- 0.057 ----- ----- ----- -0.442 RESID 9 (V): ----- 0.172 ----- ----- ----- -0.247 RESID 10 (I): ----- 0.226 ----- ----- ----- -0.113 RESID 11 (R): ----- 0.294 ----- ----- ----- 0.007 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 10 Average Difference: 0.090 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.461 ppm Count: 10 Average Difference: 0.198 +/- 0.439 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.554 -0.539 RESID 2 (L): H 8.634 8.634 8.455 0.179 RESID 3 (F): HA 4.289 4.289 4.802 -0.513 RESID 3 (F): H 8.273 8.273 7.708 0.565 RESID 4 (D): HA 4.313 4.313 4.511 -0.198 RESID 4 (D): H 7.771 7.771 8.595 -0.824 RESID 5 (K): HA 4.103 4.103 4.111 -0.008 RESID 5 (K): H 7.831 7.831 8.543 -0.712 RESID 6 (I): HA 3.676 3.676 4.059 -0.383 RESID 6 (I): H 7.687 7.687 7.520 0.167 RESID 7 (R): HA 3.809 3.809 3.904 -0.095 RESID 7 (R): H 7.912 7.912 8.467 -0.555 RESID 8 (Q): HA 4.085 4.085 4.066 0.019 RESID 8 (Q): H 7.489 7.489 7.912 -0.423 RESID 9 (V): HA 4.034 4.034 3.857 0.177 RESID 9 (V): H 7.530 7.530 7.838 -0.308 RESID 10 (I): HA 3.987 3.987 3.760 0.227 RESID 10 (I): H 7.399 7.399 7.580 -0.181 RESID 11 (R): HA 4.270 4.270 3.956 0.314 RESID 11 (R): H 7.831 7.831 7.871 -0.040 N HA C CA CB H RESID 3 (F): ----- -0.513 ----- ----- ----- 0.565 RESID 4 (D): ----- -0.198 ----- ----- ----- -0.824 RESID 5 (K): ----- -0.008 ----- ----- ----- -0.712 RESID 6 (I): ----- -0.383 ----- ----- ----- 0.167 RESID 7 (R): ----- -0.095 ----- ----- ----- -0.555 RESID 8 (Q): ----- 0.019 ----- ----- ----- -0.423 RESID 9 (V): ----- 0.177 ----- ----- ----- -0.308 RESID 10 (I): ----- 0.227 ----- ----- ----- -0.181 RESID 11 (R): ----- 0.314 ----- ----- ----- -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 10 Average Difference: 0.100 +/- 0.304 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: 0.467 ppm Count: 10 Average Difference: 0.213 +/- 0.438 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.609 -0.594 RESID 2 (L): H 8.634 8.634 8.533 0.101 RESID 3 (F): HA 4.289 4.289 4.787 -0.498 RESID 3 (F): H 8.273 8.273 7.825 0.448 RESID 4 (D): HA 4.313 4.313 4.490 -0.177 RESID 4 (D): H 7.771 7.771 8.529 -0.758 RESID 5 (K): HA 4.103 4.103 4.228 -0.125 RESID 5 (K): H 7.831 7.831 8.606 -0.775 RESID 6 (I): HA 3.676 3.676 4.042 -0.366 RESID 6 (I): H 7.687 7.687 7.501 0.186 RESID 7 (R): HA 3.809 3.809 3.920 -0.111 RESID 7 (R): H 7.912 7.912 8.439 -0.527 RESID 8 (Q): HA 4.085 4.085 4.072 0.013 RESID 8 (Q): H 7.489 7.489 7.942 -0.453 RESID 9 (V): HA 4.034 4.034 3.897 0.137 RESID 9 (V): H 7.530 7.530 7.871 -0.341 RESID 10 (I): HA 3.987 3.987 3.788 0.199 RESID 10 (I): H 7.399 7.399 7.527 -0.128 RESID 11 (R): HA 4.270 4.270 4.019 0.251 RESID 11 (R): H 7.831 7.831 7.873 -0.042 N HA C CA CB H RESID 3 (F): ----- -0.498 ----- ----- ----- 0.448 RESID 4 (D): ----- -0.177 ----- ----- ----- -0.758 RESID 5 (K): ----- -0.125 ----- ----- ----- -0.775 RESID 6 (I): ----- -0.366 ----- ----- ----- 0.186 RESID 7 (R): ----- -0.111 ----- ----- ----- -0.527 RESID 8 (Q): ----- 0.013 ----- ----- ----- -0.453 RESID 9 (V): ----- 0.137 ----- ----- ----- -0.341 RESID 10 (I): ----- 0.199 ----- ----- ----- -0.128 RESID 11 (R): ----- 0.251 ----- ----- ----- -0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 10 Average Difference: 0.127 +/- 0.290 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: 0.451 ppm Count: 10 Average Difference: 0.229 +/- 0.410 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.610 -0.595 RESID 2 (L): H 8.634 8.634 8.461 0.173 RESID 3 (F): HA 4.289 4.289 4.747 -0.458 RESID 3 (F): H 8.273 8.273 7.744 0.529 RESID 4 (D): HA 4.313 4.313 4.434 -0.121 RESID 4 (D): H 7.771 7.771 8.676 -0.905 RESID 5 (K): HA 4.103 4.103 4.081 0.022 RESID 5 (K): H 7.831 7.831 8.622 -0.791 RESID 6 (I): HA 3.676 3.676 4.047 -0.371 RESID 6 (I): H 7.687 7.687 7.768 -0.081 RESID 7 (R): HA 3.809 3.809 3.918 -0.109 RESID 7 (R): H 7.912 7.912 8.488 -0.576 RESID 8 (Q): HA 4.085 4.085 4.063 0.022 RESID 8 (Q): H 7.489 7.489 7.951 -0.462 RESID 9 (V): HA 4.034 4.034 3.888 0.146 RESID 9 (V): H 7.530 7.530 7.791 -0.261 RESID 10 (I): HA 3.987 3.987 3.754 0.233 RESID 10 (I): H 7.399 7.399 7.485 -0.086 RESID 11 (R): HA 4.270 4.270 3.969 0.301 RESID 11 (R): H 7.831 7.831 7.859 -0.028 N HA C CA CB H RESID 3 (F): ----- -0.458 ----- ----- ----- 0.529 RESID 4 (D): ----- -0.121 ----- ----- ----- -0.905 RESID 5 (K): ----- 0.022 ----- ----- ----- -0.791 RESID 6 (I): ----- -0.371 ----- ----- ----- -0.081 RESID 7 (R): ----- -0.109 ----- ----- ----- -0.576 RESID 8 (Q): ----- 0.022 ----- ----- ----- -0.462 RESID 9 (V): ----- 0.146 ----- ----- ----- -0.261 RESID 10 (I): ----- 0.233 ----- ----- ----- -0.086 RESID 11 (R): ----- 0.301 ----- ----- ----- -0.028 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 10 Average Difference: 0.093 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.488 ppm Count: 10 Average Difference: 0.249 +/- 0.443 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.434 -0.419 RESID 2 (L): H 8.634 8.634 8.383 0.251 RESID 3 (F): HA 4.289 4.289 4.743 -0.454 RESID 3 (F): H 8.273 8.273 7.644 0.629 RESID 4 (D): HA 4.313 4.313 4.453 -0.140 RESID 4 (D): H 7.771 7.771 8.744 -0.973 RESID 5 (K): HA 4.103 4.103 4.097 0.006 RESID 5 (K): H 7.831 7.831 8.103 -0.272 RESID 6 (I): HA 3.676 3.676 4.048 -0.372 RESID 6 (I): H 7.687 7.687 7.750 -0.063 RESID 7 (R): HA 3.809 3.809 3.916 -0.107 RESID 7 (R): H 7.912 7.912 8.557 -0.645 RESID 8 (Q): HA 4.085 4.085 4.049 0.036 RESID 8 (Q): H 7.489 7.489 7.860 -0.371 RESID 9 (V): HA 4.034 4.034 3.891 0.143 RESID 9 (V): H 7.530 7.530 7.817 -0.287 RESID 10 (I): HA 3.987 3.987 3.793 0.194 RESID 10 (I): H 7.399 7.399 7.542 -0.143 RESID 11 (R): HA 4.270 4.270 4.018 0.252 RESID 11 (R): H 7.831 7.831 7.876 -0.045 N HA C CA CB H RESID 3 (F): ----- -0.454 ----- ----- ----- 0.629 RESID 4 (D): ----- -0.140 ----- ----- ----- -0.973 RESID 5 (K): ----- 0.006 ----- ----- ----- -0.272 RESID 6 (I): ----- -0.372 ----- ----- ----- -0.063 RESID 7 (R): ----- -0.107 ----- ----- ----- -0.645 RESID 8 (Q): ----- 0.036 ----- ----- ----- -0.371 RESID 9 (V): ----- 0.143 ----- ----- ----- -0.287 RESID 10 (I): ----- 0.194 ----- ----- ----- -0.143 RESID 11 (R): ----- 0.252 ----- ----- ----- -0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.260 ppm Count: 10 Average Difference: 0.086 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.463 ppm Count: 10 Average Difference: 0.192 +/- 0.444 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.576 -0.561 RESID 2 (L): H 8.634 8.634 8.430 0.204 RESID 3 (F): HA 4.289 4.289 4.765 -0.476 RESID 3 (F): H 8.273 8.273 7.689 0.584 RESID 4 (D): HA 4.313 4.313 4.514 -0.201 RESID 4 (D): H 7.771 7.771 8.540 -0.769 RESID 5 (K): HA 4.103 4.103 4.117 -0.014 RESID 5 (K): H 7.831 7.831 8.600 -0.769 RESID 6 (I): HA 3.676 3.676 4.058 -0.382 RESID 6 (I): H 7.687 7.687 7.494 0.193 RESID 7 (R): HA 3.809 3.809 3.913 -0.104 RESID 7 (R): H 7.912 7.912 8.460 -0.548 RESID 8 (Q): HA 4.085 4.085 4.063 0.022 RESID 8 (Q): H 7.489 7.489 7.870 -0.381 RESID 9 (V): HA 4.034 4.034 3.894 0.140 RESID 9 (V): H 7.530 7.530 7.831 -0.301 RESID 10 (I): HA 3.987 3.987 3.794 0.193 RESID 10 (I): H 7.399 7.399 7.500 -0.101 RESID 11 (R): HA 4.270 4.270 4.017 0.253 RESID 11 (R): H 7.831 7.831 7.873 -0.042 N HA C CA CB H RESID 3 (F): ----- -0.476 ----- ----- ----- 0.584 RESID 4 (D): ----- -0.201 ----- ----- ----- -0.769 RESID 5 (K): ----- -0.014 ----- ----- ----- -0.769 RESID 6 (I): ----- -0.382 ----- ----- ----- 0.193 RESID 7 (R): ----- -0.104 ----- ----- ----- -0.548 RESID 8 (Q): ----- 0.022 ----- ----- ----- -0.381 RESID 9 (V): ----- 0.140 ----- ----- ----- -0.301 RESID 10 (I): ----- 0.193 ----- ----- ----- -0.101 RESID 11 (R): ----- 0.253 ----- ----- ----- -0.042 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 10 Average Difference: 0.113 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.464 ppm Count: 10 Average Difference: 0.193 +/- 0.444 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.426 -0.411 RESID 2 (L): H 8.634 8.634 8.350 0.284 RESID 3 (F): HA 4.289 4.289 4.705 -0.416 RESID 3 (F): H 8.273 8.273 7.629 0.644 RESID 4 (D): HA 4.313 4.313 4.432 -0.119 RESID 4 (D): H 7.771 7.771 8.737 -0.966 RESID 5 (K): HA 4.103 4.103 4.101 0.002 RESID 5 (K): H 7.831 7.831 8.126 -0.295 RESID 6 (I): HA 3.676 3.676 4.054 -0.378 RESID 6 (I): H 7.687 7.687 7.760 -0.073 RESID 7 (R): HA 3.809 3.809 3.880 -0.071 RESID 7 (R): H 7.912 7.912 8.531 -0.619 RESID 8 (Q): HA 4.085 4.085 4.048 0.037 RESID 8 (Q): H 7.489 7.489 7.842 -0.353 RESID 9 (V): HA 4.034 4.034 3.896 0.138 RESID 9 (V): H 7.530 7.530 7.861 -0.331 RESID 10 (I): HA 3.987 3.987 3.733 0.254 RESID 10 (I): H 7.399 7.399 7.539 -0.140 RESID 11 (R): HA 4.270 4.270 3.965 0.305 RESID 11 (R): H 7.831 7.831 7.861 -0.030 N HA C CA CB H RESID 3 (F): ----- -0.416 ----- ----- ----- 0.644 RESID 4 (D): ----- -0.119 ----- ----- ----- -0.966 RESID 5 (K): ----- 0.002 ----- ----- ----- -0.295 RESID 6 (I): ----- -0.378 ----- ----- ----- -0.073 RESID 7 (R): ----- -0.071 ----- ----- ----- -0.619 RESID 8 (Q): ----- 0.037 ----- ----- ----- -0.353 RESID 9 (V): ----- 0.138 ----- ----- ----- -0.331 RESID 10 (I): ----- 0.254 ----- ----- ----- -0.140 RESID 11 (R): ----- 0.305 ----- ----- ----- -0.030 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 10 Average Difference: 0.066 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 10 Average Difference: 0.188 +/- 0.448 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.597 -0.582 RESID 2 (L): H 8.634 8.634 8.339 0.295 RESID 3 (F): HA 4.289 4.289 4.764 -0.475 RESID 3 (F): H 8.273 8.273 7.723 0.550 RESID 4 (D): HA 4.313 4.313 4.503 -0.190 RESID 4 (D): H 7.771 7.771 8.558 -0.787 RESID 5 (K): HA 4.103 4.103 4.101 0.002 RESID 5 (K): H 7.831 7.831 8.658 -0.827 RESID 6 (I): HA 3.676 3.676 4.052 -0.376 RESID 6 (I): H 7.687 7.687 7.647 0.040 RESID 7 (R): HA 3.809 3.809 3.916 -0.107 RESID 7 (R): H 7.912 7.912 8.488 -0.576 RESID 8 (Q): HA 4.085 4.085 4.048 0.037 RESID 8 (Q): H 7.489 7.489 7.867 -0.378 RESID 9 (V): HA 4.034 4.034 3.892 0.142 RESID 9 (V): H 7.530 7.530 7.816 -0.286 RESID 10 (I): HA 3.987 3.987 3.793 0.194 RESID 10 (I): H 7.399 7.399 7.544 -0.145 RESID 11 (R): HA 4.270 4.270 4.018 0.252 RESID 11 (R): H 7.831 7.831 7.875 -0.044 N HA C CA CB H RESID 3 (F): ----- -0.475 ----- ----- ----- 0.550 RESID 4 (D): ----- -0.190 ----- ----- ----- -0.787 RESID 5 (K): ----- 0.002 ----- ----- ----- -0.827 RESID 6 (I): ----- -0.376 ----- ----- ----- 0.040 RESID 7 (R): ----- -0.107 ----- ----- ----- -0.576 RESID 8 (Q): ----- 0.037 ----- ----- ----- -0.378 RESID 9 (V): ----- 0.142 ----- ----- ----- -0.286 RESID 10 (I): ----- 0.194 ----- ----- ----- -0.145 RESID 11 (R): ----- 0.252 ----- ----- ----- -0.044 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 10 Average Difference: 0.110 +/- 0.290 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: 10 Average Difference: 0.216 +/- 0.448 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.574 -0.559 RESID 2 (L): H 8.634 8.634 8.488 0.146 RESID 3 (F): HA 4.289 4.289 4.779 -0.490 RESID 3 (F): H 8.273 8.273 7.752 0.521 RESID 4 (D): HA 4.313 4.313 4.490 -0.177 RESID 4 (D): H 7.771 7.771 8.682 -0.911 RESID 5 (K): HA 4.103 4.103 4.088 0.015 RESID 5 (K): H 7.831 7.831 8.606 -0.775 RESID 6 (I): HA 3.676 3.676 4.047 -0.371 RESID 6 (I): H 7.687 7.687 7.502 0.185 RESID 7 (R): HA 3.809 3.809 3.915 -0.106 RESID 7 (R): H 7.912 7.912 8.523 -0.611 RESID 8 (Q): HA 4.085 4.085 4.046 0.039 RESID 8 (Q): H 7.489 7.489 7.929 -0.440 RESID 9 (V): HA 4.034 4.034 3.890 0.144 RESID 9 (V): H 7.530 7.530 7.815 -0.285 RESID 10 (I): HA 3.987 3.987 3.787 0.200 RESID 10 (I): H 7.399 7.399 7.540 -0.141 RESID 11 (R): HA 4.270 4.270 4.013 0.257 RESID 11 (R): H 7.831 7.831 7.866 -0.035 N HA C CA CB H RESID 3 (F): ----- -0.490 ----- ----- ----- 0.521 RESID 4 (D): ----- -0.177 ----- ----- ----- -0.911 RESID 5 (K): ----- 0.015 ----- ----- ----- -0.775 RESID 6 (I): ----- -0.371 ----- ----- ----- 0.185 RESID 7 (R): ----- -0.106 ----- ----- ----- -0.611 RESID 8 (Q): ----- 0.039 ----- ----- ----- -0.440 RESID 9 (V): ----- 0.144 ----- ----- ----- -0.285 RESID 10 (I): ----- 0.200 ----- ----- ----- -0.141 RESID 11 (R): ----- 0.257 ----- ----- ----- -0.035 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 10 Average Difference: 0.105 +/- 0.289 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: 0.493 ppm Count: 10 Average Difference: 0.235 +/- 0.457 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.585 -0.570 RESID 2 (L): H 8.634 8.634 8.446 0.188 RESID 3 (F): HA 4.289 4.289 4.773 -0.484 RESID 3 (F): H 8.273 8.273 7.717 0.556 RESID 4 (D): HA 4.313 4.313 4.485 -0.172 RESID 4 (D): H 7.771 7.771 8.514 -0.743 RESID 5 (K): HA 4.103 4.103 4.100 0.003 RESID 5 (K): H 7.831 7.831 8.556 -0.725 RESID 6 (I): HA 3.676 3.676 4.058 -0.382 RESID 6 (I): H 7.687 7.687 7.709 -0.022 RESID 7 (R): HA 3.809 3.809 3.883 -0.074 RESID 7 (R): H 7.912 7.912 8.298 -0.386 RESID 8 (Q): HA 4.085 4.085 4.050 0.035 RESID 8 (Q): H 7.489 7.489 7.843 -0.354 RESID 9 (V): HA 4.034 4.034 3.907 0.127 RESID 9 (V): H 7.530 7.530 7.814 -0.284 RESID 10 (I): HA 3.987 3.987 3.760 0.227 RESID 10 (I): H 7.399 7.399 7.621 -0.222 RESID 11 (R): HA 4.270 4.270 3.956 0.314 RESID 11 (R): H 7.831 7.831 7.865 -0.034 N HA C CA CB H RESID 3 (F): ----- -0.484 ----- ----- ----- 0.556 RESID 4 (D): ----- -0.172 ----- ----- ----- -0.743 RESID 5 (K): ----- 0.003 ----- ----- ----- -0.725 RESID 6 (I): ----- -0.382 ----- ----- ----- -0.022 RESID 7 (R): ----- -0.074 ----- ----- ----- -0.386 RESID 8 (Q): ----- 0.035 ----- ----- ----- -0.354 RESID 9 (V): ----- 0.127 ----- ----- ----- -0.284 RESID 10 (I): ----- 0.227 ----- ----- ----- -0.222 RESID 11 (R): ----- 0.314 ----- ----- ----- -0.034 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 10 Average Difference: 0.097 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.428 ppm Count: 10 Average Difference: 0.203 +/- 0.397 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.544 -0.529 RESID 2 (L): H 8.634 8.634 8.451 0.183 RESID 3 (F): HA 4.289 4.289 4.792 -0.503 RESID 3 (F): H 8.273 8.273 7.708 0.565 RESID 4 (D): HA 4.313 4.313 4.505 -0.192 RESID 4 (D): H 7.771 7.771 8.619 -0.848 RESID 5 (K): HA 4.103 4.103 4.086 0.017 RESID 5 (K): H 7.831 7.831 8.622 -0.791 RESID 6 (I): HA 3.676 3.676 4.067 -0.391 RESID 6 (I): H 7.687 7.687 7.554 0.133 RESID 7 (R): HA 3.809 3.809 3.904 -0.095 RESID 7 (R): H 7.912 7.912 8.500 -0.588 RESID 8 (Q): HA 4.085 4.085 4.064 0.021 RESID 8 (Q): H 7.489 7.489 7.871 -0.382 RESID 9 (V): HA 4.034 4.034 3.924 0.110 RESID 9 (V): H 7.530 7.530 7.864 -0.334 RESID 10 (I): HA 3.987 3.987 3.731 0.256 RESID 10 (I): H 7.399 7.399 7.584 -0.185 RESID 11 (R): HA 4.270 4.270 3.966 0.304 RESID 11 (R): H 7.831 7.831 7.872 -0.041 N HA C CA CB H RESID 3 (F): ----- -0.503 ----- ----- ----- 0.565 RESID 4 (D): ----- -0.192 ----- ----- ----- -0.848 RESID 5 (K): ----- 0.017 ----- ----- ----- -0.791 RESID 6 (I): ----- -0.391 ----- ----- ----- 0.133 RESID 7 (R): ----- -0.095 ----- ----- ----- -0.588 RESID 8 (Q): ----- 0.021 ----- ----- ----- -0.382 RESID 9 (V): ----- 0.110 ----- ----- ----- -0.334 RESID 10 (I): ----- 0.256 ----- ----- ----- -0.185 RESID 11 (R): ----- 0.304 ----- ----- ----- -0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 10 Average Difference: 0.100 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.485 ppm Count: 10 Average Difference: 0.229 +/- 0.451 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.586 -0.571 RESID 2 (L): H 8.634 8.634 8.306 0.328 RESID 3 (F): HA 4.289 4.289 4.765 -0.476 RESID 3 (F): H 8.273 8.273 7.708 0.565 RESID 4 (D): HA 4.313 4.313 4.494 -0.181 RESID 4 (D): H 7.771 7.771 8.552 -0.781 RESID 5 (K): HA 4.103 4.103 4.098 0.005 RESID 5 (K): H 7.831 7.831 8.645 -0.814 RESID 6 (I): HA 3.676 3.676 4.052 -0.376 RESID 6 (I): H 7.687 7.687 7.720 -0.033 RESID 7 (R): HA 3.809 3.809 3.912 -0.103 RESID 7 (R): H 7.912 7.912 8.471 -0.559 RESID 8 (Q): HA 4.085 4.085 4.048 0.037 RESID 8 (Q): H 7.489 7.489 7.848 -0.359 RESID 9 (V): HA 4.034 4.034 3.891 0.143 RESID 9 (V): H 7.530 7.530 7.817 -0.287 RESID 10 (I): HA 3.987 3.987 3.788 0.200 RESID 10 (I): H 7.399 7.399 7.545 -0.146 RESID 11 (R): HA 4.270 4.270 4.009 0.261 RESID 11 (R): H 7.831 7.831 7.850 -0.019 N HA C CA CB H RESID 3 (F): ----- -0.476 ----- ----- ----- 0.565 RESID 4 (D): ----- -0.181 ----- ----- ----- -0.781 RESID 5 (K): ----- 0.005 ----- ----- ----- -0.814 RESID 6 (I): ----- -0.376 ----- ----- ----- -0.033 RESID 7 (R): ----- -0.103 ----- ----- ----- -0.559 RESID 8 (Q): ----- 0.037 ----- ----- ----- -0.359 RESID 9 (V): ----- 0.143 ----- ----- ----- -0.287 RESID 10 (I): ----- 0.200 ----- ----- ----- -0.146 RESID 11 (R): ----- 0.261 ----- ----- ----- -0.019 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 10 Average Difference: 0.106 +/- 0.289 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: 0.474 ppm Count: 10 Average Difference: 0.211 +/- 0.448 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 4.015 4.015 4.594 -0.579 RESID 2 (L): H 8.634 8.634 8.537 0.097 RESID 3 (F): HA 4.289 4.289 4.817 -0.528 RESID 3 (F): H 8.273 8.273 7.814 0.459 RESID 4 (D): HA 4.313 4.313 4.506 -0.193 RESID 4 (D): H 7.771 7.771 8.633 -0.862 RESID 5 (K): HA 4.103 4.103 4.088 0.015 RESID 5 (K): H 7.831 7.831 8.607 -0.776 RESID 6 (I): HA 3.676 3.676 4.038 -0.362 RESID 6 (I): H 7.687 7.687 7.486 0.201 RESID 7 (R): HA 3.809 3.809 3.921 -0.112 RESID 7 (R): H 7.912 7.912 8.549 -0.637 RESID 8 (Q): HA 4.085 4.085 4.029 0.056 RESID 8 (Q): H 7.489 7.489 7.940 -0.451 RESID 9 (V): HA 4.034 4.034 3.881 0.153 RESID 9 (V): H 7.530 7.530 7.771 -0.241 RESID 10 (I): HA 3.987 3.987 3.784 0.203 RESID 10 (I): H 7.399 7.399 7.514 -0.115 RESID 11 (R): HA 4.270 4.270 3.988 0.282 RESID 11 (R): H 7.831 7.831 7.946 -0.115 N HA C CA CB H RESID 3 (F): ----- -0.528 ----- ----- ----- 0.459 RESID 4 (D): ----- -0.193 ----- ----- ----- -0.862 RESID 5 (K): ----- 0.015 ----- ----- ----- -0.776 RESID 6 (I): ----- -0.362 ----- ----- ----- 0.201 RESID 7 (R): ----- -0.112 ----- ----- ----- -0.637 RESID 8 (Q): ----- 0.056 ----- ----- ----- -0.451 RESID 9 (V): ----- 0.153 ----- ----- ----- -0.241 RESID 10 (I): ----- 0.203 ----- ----- ----- -0.115 RESID 11 (R): ----- 0.282 ----- ----- ----- -0.115 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 10 Average Difference: 0.107 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.479 ppm Count: 10 Average Difference: 0.244 +/- 0.435 ppm