For BMRB entry 25212: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.546 0.400 RESID 3 (G): H 8.333 8.333 8.287 0.046 RESID 4 (R): HA 4.380 4.380 4.737 -0.357 RESID 4 (R): H 8.283 8.283 8.842 -0.559 RESID 5 (L): HA 4.550 4.550 4.688 -0.138 RESID 5 (L): H 8.486 8.486 8.218 0.268 RESID 6 (C): HA 5.694 5.694 5.250 0.444 RESID 6 (C): H 8.298 8.298 8.184 0.114 RESID 7 (Y): HA 4.675 4.675 4.488 0.187 RESID 7 (Y): H 8.184 8.184 8.834 -0.650 RESID 8 (C): HA 5.695 5.695 4.961 0.734 RESID 8 (C): H 9.155 9.155 8.740 0.415 RESID 9 (R): HA 4.347 4.347 4.546 -0.199 RESID 9 (R): H 9.231 9.231 8.600 0.631 RESID 10 (R): HA 3.774 3.774 3.862 -0.088 RESID 10 (R): H 9.236 9.236 8.729 0.507 RESID 11 (R): HA 3.971 3.971 4.472 -0.501 RESID 11 (R): H 8.125 8.125 8.284 -0.159 RESID 12 (F): HA 3.862 3.862 5.031 -1.169 RESID 12 (F): H 8.478 8.478 7.828 0.650 RESID 13 (C): HA 5.674 5.674 5.503 0.171 RESID 13 (C): H 8.807 8.807 8.638 0.169 RESID 14 (V): HA 4.380 4.380 4.554 -0.174 RESID 14 (V): H 8.945 8.945 9.212 -0.267 RESID 15 (C): HA 5.565 5.565 5.219 0.346 RESID 15 (C): H 8.858 8.858 8.456 0.402 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.046 RESID 4 (R): ----- -0.357 ----- ----- ----- -0.559 RESID 5 (L): ----- -0.138 ----- ----- ----- 0.268 RESID 6 (C): ----- 0.444 ----- ----- ----- 0.114 RESID 7 (Y): ----- 0.187 ----- ----- ----- -0.650 RESID 8 (C): ----- 0.734 ----- ----- ----- 0.415 RESID 9 (R): ----- -0.199 ----- ----- ----- 0.631 RESID 10 (R): ----- -0.088 ----- ----- ----- 0.507 RESID 11 (R): ----- -0.501 ----- ----- ----- -0.159 RESID 12 (F): ----- -1.169 ----- ----- ----- 0.650 RESID 13 (C): ----- 0.171 ----- ----- ----- 0.169 RESID 14 (V): ----- -0.174 ----- ----- ----- -0.267 RESID 15 (C): ----- 0.346 ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 16 Average Difference: 0.036 +/- 0.446 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: 0.424 ppm Count: 14 Average Difference: -0.141 +/- 0.415 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.435 0.511 RESID 3 (G): H 8.333 8.333 8.215 0.118 RESID 4 (R): HA 4.380 4.380 4.506 -0.126 RESID 4 (R): H 8.283 8.283 8.415 -0.132 RESID 5 (L): HA 4.550 4.550 4.721 -0.171 RESID 5 (L): H 8.486 8.486 8.171 0.315 RESID 6 (C): HA 5.694 5.694 5.133 0.561 RESID 6 (C): H 8.298 8.298 8.397 -0.099 RESID 7 (Y): HA 4.675 4.675 4.488 0.187 RESID 7 (Y): H 8.184 8.184 8.789 -0.605 RESID 8 (C): HA 5.695 5.695 5.224 0.471 RESID 8 (C): H 9.155 9.155 8.821 0.334 RESID 9 (R): HA 4.347 4.347 4.797 -0.450 RESID 9 (R): H 9.231 9.231 8.996 0.235 RESID 10 (R): HA 3.774 3.774 3.955 -0.181 RESID 10 (R): H 9.236 9.236 8.905 0.331 RESID 11 (R): HA 3.971 3.971 4.392 -0.421 RESID 11 (R): H 8.125 8.125 8.434 -0.309 RESID 12 (F): HA 3.862 3.862 4.671 -0.809 RESID 12 (F): H 8.478 8.478 7.900 0.578 RESID 13 (C): HA 5.674 5.674 5.193 0.481 RESID 13 (C): H 8.807 8.807 7.473 1.333 RESID 14 (V): HA 4.380 4.380 4.371 0.009 RESID 14 (V): H 8.945 8.945 8.853 0.092 RESID 15 (C): HA 5.565 5.565 5.447 0.118 RESID 15 (C): H 8.858 8.858 8.154 0.704 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.118 RESID 4 (R): ----- -0.126 ----- ----- ----- -0.132 RESID 5 (L): ----- -0.171 ----- ----- ----- 0.315 RESID 6 (C): ----- 0.561 ----- ----- ----- -0.099 RESID 7 (Y): ----- 0.187 ----- ----- ----- -0.605 RESID 8 (C): ----- 0.471 ----- ----- ----- 0.334 RESID 9 (R): ----- -0.450 ----- ----- ----- 0.235 RESID 10 (R): ----- -0.181 ----- ----- ----- 0.331 RESID 11 (R): ----- -0.421 ----- ----- ----- -0.309 RESID 12 (F): ----- -0.809 ----- ----- ----- 0.578 RESID 13 (C): ----- 0.481 ----- ----- ----- 1.333 RESID 14 (V): ----- 0.009 ----- ----- ----- 0.092 RESID 15 (C): ----- 0.118 ----- ----- ----- 0.704 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.354 ppm Count: 16 Average Difference: 0.043 +/- 0.362 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: 0.518 ppm Count: 14 Average Difference: -0.243 +/- 0.474 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.342 0.604 RESID 3 (G): H 8.333 8.333 8.253 0.080 RESID 4 (R): HA 4.380 4.380 4.353 0.027 RESID 4 (R): H 8.283 8.283 8.421 -0.138 RESID 5 (L): HA 4.550 4.550 4.698 -0.148 RESID 5 (L): H 8.486 8.486 8.034 0.452 RESID 6 (C): HA 5.694 5.694 5.271 0.423 RESID 6 (C): H 8.298 8.298 8.539 -0.241 RESID 7 (Y): HA 4.675 4.675 4.542 0.133 RESID 7 (Y): H 8.184 8.184 9.037 -0.853 RESID 8 (C): HA 5.695 5.695 5.345 0.350 RESID 8 (C): H 9.155 9.155 8.780 0.375 RESID 9 (R): HA 4.347 4.347 4.736 -0.389 RESID 9 (R): H 9.231 9.231 8.973 0.258 RESID 10 (R): HA 3.774 3.774 3.989 -0.215 RESID 10 (R): H 9.236 9.236 8.888 0.348 RESID 11 (R): HA 3.971 3.971 4.352 -0.381 RESID 11 (R): H 8.125 8.125 8.427 -0.302 RESID 12 (F): HA 3.862 3.862 4.692 -0.830 RESID 12 (F): H 8.478 8.478 7.775 0.703 RESID 13 (C): HA 5.674 5.674 5.464 0.210 RESID 13 (C): H 8.807 8.807 7.789 1.018 RESID 14 (V): HA 4.380 4.380 4.413 -0.033 RESID 14 (V): H 8.945 8.945 9.106 -0.161 RESID 15 (C): HA 5.565 5.565 5.581 -0.016 RESID 15 (C): H 8.858 8.858 8.298 0.560 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.080 RESID 4 (R): ----- 0.027 ----- ----- ----- -0.138 RESID 5 (L): ----- -0.148 ----- ----- ----- 0.452 RESID 6 (C): ----- 0.423 ----- ----- ----- -0.241 RESID 7 (Y): ----- 0.133 ----- ----- ----- -0.853 RESID 8 (C): ----- 0.350 ----- ----- ----- 0.375 RESID 9 (R): ----- -0.389 ----- ----- ----- 0.258 RESID 10 (R): ----- -0.215 ----- ----- ----- 0.348 RESID 11 (R): ----- -0.381 ----- ----- ----- -0.302 RESID 12 (F): ----- -0.830 ----- ----- ----- 0.703 RESID 13 (C): ----- 0.210 ----- ----- ----- 1.018 RESID 14 (V): ----- -0.033 ----- ----- ----- -0.161 RESID 15 (C): ----- -0.016 ----- ----- ----- 0.560 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 16 Average Difference: 0.080 +/- 0.321 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: 0.512 ppm Count: 14 Average Difference: -0.193 +/- 0.492 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 9.124 -0.178 RESID 3 (G): H 8.333 8.333 8.159 0.174 RESID 4 (R): HA 4.380 4.380 4.572 -0.192 RESID 4 (R): H 8.283 8.283 8.293 -0.010 RESID 5 (L): HA 4.550 4.550 4.674 -0.124 RESID 5 (L): H 8.486 8.486 8.000 0.486 RESID 6 (C): HA 5.694 5.694 5.063 0.631 RESID 6 (C): H 8.298 8.298 8.298 -0.000 RESID 7 (Y): HA 4.675 4.675 4.279 0.396 RESID 7 (Y): H 8.184 8.184 8.990 -0.806 RESID 8 (C): HA 5.695 5.695 4.550 1.145 RESID 8 (C): H 9.155 9.155 8.869 0.286 RESID 9 (R): HA 4.347 4.347 4.649 -0.302 RESID 9 (R): H 9.231 9.231 8.667 0.564 RESID 10 (R): HA 3.774 3.774 4.064 -0.290 RESID 10 (R): H 9.236 9.236 8.748 0.488 RESID 11 (R): HA 3.971 3.971 4.564 -0.593 RESID 11 (R): H 8.125 8.125 8.532 -0.407 RESID 12 (F): HA 3.862 3.862 4.939 -1.077 RESID 12 (F): H 8.478 8.478 8.453 0.025 RESID 13 (C): HA 5.674 5.674 5.133 0.541 RESID 13 (C): H 8.807 8.807 8.090 0.717 RESID 14 (V): HA 4.380 4.380 4.365 0.015 RESID 14 (V): H 8.945 8.945 8.772 0.173 RESID 15 (C): HA 5.565 5.565 5.494 0.071 RESID 15 (C): H 8.858 8.858 8.611 0.247 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.174 RESID 4 (R): ----- -0.192 ----- ----- ----- -0.010 RESID 5 (L): ----- -0.124 ----- ----- ----- 0.486 RESID 6 (C): ----- 0.631 ----- ----- ----- -0.000 RESID 7 (Y): ----- 0.396 ----- ----- ----- -0.806 RESID 8 (C): ----- 1.145 ----- ----- ----- 0.286 RESID 9 (R): ----- -0.302 ----- ----- ----- 0.564 RESID 10 (R): ----- -0.290 ----- ----- ----- 0.488 RESID 11 (R): ----- -0.593 ----- ----- ----- -0.407 RESID 12 (F): ----- -1.077 ----- ----- ----- 0.025 RESID 13 (C): ----- 0.541 ----- ----- ----- 0.717 RESID 14 (V): ----- 0.015 ----- ----- ----- 0.173 RESID 15 (C): ----- 0.071 ----- ----- ----- 0.247 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.552 ppm Count: 16 Average Difference: 0.075 +/- 0.565 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: 0.410 ppm Count: 14 Average Difference: -0.126 +/- 0.405 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.708 0.238 RESID 3 (G): H 8.333 8.333 8.336 -0.003 RESID 4 (R): HA 4.380 4.380 5.034 -0.654 RESID 4 (R): H 8.283 8.283 8.869 -0.586 RESID 5 (L): HA 4.550 4.550 4.463 0.087 RESID 5 (L): H 8.486 8.486 8.399 0.087 RESID 6 (C): HA 5.694 5.694 5.218 0.476 RESID 6 (C): H 8.298 8.298 8.062 0.236 RESID 7 (Y): HA 4.675 4.675 4.577 0.098 RESID 7 (Y): H 8.184 8.184 8.887 -0.703 RESID 8 (C): HA 5.695 5.695 5.532 0.163 RESID 8 (C): H 9.155 9.155 8.768 0.387 RESID 9 (R): HA 4.347 4.347 4.727 -0.380 RESID 9 (R): H 9.231 9.231 8.976 0.255 RESID 10 (R): HA 3.774 3.774 4.036 -0.262 RESID 10 (R): H 9.236 9.236 8.836 0.400 RESID 11 (R): HA 3.971 3.971 4.522 -0.551 RESID 11 (R): H 8.125 8.125 8.298 -0.173 RESID 12 (F): HA 3.862 3.862 4.800 -0.938 RESID 12 (F): H 8.478 8.478 8.350 0.128 RESID 13 (C): HA 5.674 5.674 5.695 -0.021 RESID 13 (C): H 8.807 8.807 8.370 0.437 RESID 14 (V): HA 4.380 4.380 4.511 -0.131 RESID 14 (V): H 8.945 8.945 9.229 -0.284 RESID 15 (C): HA 5.565 5.565 4.512 1.053 RESID 15 (C): H 8.858 8.858 8.641 0.217 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.003 RESID 4 (R): ----- -0.654 ----- ----- ----- -0.586 RESID 5 (L): ----- 0.087 ----- ----- ----- 0.087 RESID 6 (C): ----- 0.476 ----- ----- ----- 0.236 RESID 7 (Y): ----- 0.098 ----- ----- ----- -0.703 RESID 8 (C): ----- 0.163 ----- ----- ----- 0.387 RESID 9 (R): ----- -0.380 ----- ----- ----- 0.255 RESID 10 (R): ----- -0.262 ----- ----- ----- 0.400 RESID 11 (R): ----- -0.551 ----- ----- ----- -0.173 RESID 12 (F): ----- -0.938 ----- ----- ----- 0.128 RESID 13 (C): ----- -0.021 ----- ----- ----- 0.437 RESID 14 (V): ----- -0.131 ----- ----- ----- -0.284 RESID 15 (C): ----- 1.053 ----- ----- ----- 0.217 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 16 Average Difference: 0.020 +/- 0.473 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: 0.348 ppm Count: 14 Average Difference: -0.045 +/- 0.358 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.591 0.355 RESID 3 (G): H 8.333 8.333 7.863 0.470 RESID 4 (R): HA 4.380 4.380 4.545 -0.165 RESID 4 (R): H 8.283 8.283 8.331 -0.048 RESID 5 (L): HA 4.550 4.550 4.596 -0.046 RESID 5 (L): H 8.486 8.486 8.284 0.202 RESID 6 (C): HA 5.694 5.694 5.168 0.526 RESID 6 (C): H 8.298 8.298 8.289 0.009 RESID 7 (Y): HA 4.675 4.675 4.683 -0.008 RESID 7 (Y): H 8.184 8.184 8.803 -0.619 RESID 8 (C): HA 5.695 5.695 4.803 0.892 RESID 8 (C): H 9.155 9.155 9.078 0.077 RESID 9 (R): HA 4.347 4.347 4.713 -0.366 RESID 9 (R): H 9.231 9.231 9.132 0.099 RESID 10 (R): HA 3.774 3.774 3.903 -0.129 RESID 10 (R): H 9.236 9.236 8.918 0.318 RESID 11 (R): HA 3.971 3.971 4.382 -0.411 RESID 11 (R): H 8.125 8.125 8.339 -0.214 RESID 12 (F): HA 3.862 3.862 4.706 -0.844 RESID 12 (F): H 8.478 8.478 8.115 0.363 RESID 13 (C): HA 5.674 5.674 5.587 0.087 RESID 13 (C): H 8.807 8.807 8.286 0.521 RESID 14 (V): HA 4.380 4.380 4.449 -0.069 RESID 14 (V): H 8.945 8.945 9.176 -0.231 RESID 15 (C): HA 5.565 5.565 4.700 0.865 RESID 15 (C): H 8.858 8.858 8.551 0.307 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.470 RESID 4 (R): ----- -0.165 ----- ----- ----- -0.048 RESID 5 (L): ----- -0.046 ----- ----- ----- 0.202 RESID 6 (C): ----- 0.526 ----- ----- ----- 0.009 RESID 7 (Y): ----- -0.008 ----- ----- ----- -0.619 RESID 8 (C): ----- 0.892 ----- ----- ----- 0.077 RESID 9 (R): ----- -0.366 ----- ----- ----- 0.099 RESID 10 (R): ----- -0.129 ----- ----- ----- 0.318 RESID 11 (R): ----- -0.411 ----- ----- ----- -0.214 RESID 12 (F): ----- -0.844 ----- ----- ----- 0.363 RESID 13 (C): ----- 0.087 ----- ----- ----- 0.521 RESID 14 (V): ----- -0.069 ----- ----- ----- -0.231 RESID 15 (C): ----- 0.865 ----- ----- ----- 0.307 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 16 Average Difference: -0.046 +/- 0.445 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: 0.326 ppm Count: 14 Average Difference: -0.115 +/- 0.316 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 9.044 -0.098 RESID 3 (G): H 8.333 8.333 8.087 0.246 RESID 4 (R): HA 4.380 4.380 4.695 -0.315 RESID 4 (R): H 8.283 8.283 8.367 -0.084 RESID 5 (L): HA 4.550 4.550 4.696 -0.146 RESID 5 (L): H 8.486 8.486 8.100 0.386 RESID 6 (C): HA 5.694 5.694 5.146 0.548 RESID 6 (C): H 8.298 8.298 8.325 -0.027 RESID 7 (Y): HA 4.675 4.675 4.477 0.198 RESID 7 (Y): H 8.184 8.184 8.735 -0.551 RESID 8 (C): HA 5.695 5.695 5.511 0.184 RESID 8 (C): H 9.155 9.155 8.812 0.343 RESID 9 (R): HA 4.347 4.347 4.855 -0.508 RESID 9 (R): H 9.231 9.231 9.031 0.200 RESID 10 (R): HA 3.774 3.774 3.942 -0.168 RESID 10 (R): H 9.236 9.236 8.871 0.365 RESID 11 (R): HA 3.971 3.971 4.518 -0.547 RESID 11 (R): H 8.125 8.125 8.157 -0.032 RESID 12 (F): HA 3.862 3.862 4.759 -0.897 RESID 12 (F): H 8.478 8.478 8.463 0.015 RESID 13 (C): HA 5.674 5.674 5.662 0.012 RESID 13 (C): H 8.807 8.807 7.732 1.075 RESID 14 (V): HA 4.380 4.380 4.330 0.050 RESID 14 (V): H 8.945 8.945 9.152 -0.207 RESID 15 (C): HA 5.565 5.565 5.561 0.004 RESID 15 (C): H 8.858 8.858 8.434 0.424 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.246 RESID 4 (R): ----- -0.315 ----- ----- ----- -0.084 RESID 5 (L): ----- -0.146 ----- ----- ----- 0.386 RESID 6 (C): ----- 0.548 ----- ----- ----- -0.027 RESID 7 (Y): ----- 0.198 ----- ----- ----- -0.551 RESID 8 (C): ----- 0.184 ----- ----- ----- 0.343 RESID 9 (R): ----- -0.508 ----- ----- ----- 0.200 RESID 10 (R): ----- -0.168 ----- ----- ----- 0.365 RESID 11 (R): ----- -0.547 ----- ----- ----- -0.032 RESID 12 (F): ----- -0.897 ----- ----- ----- 0.015 RESID 13 (C): ----- 0.012 ----- ----- ----- 1.075 RESID 14 (V): ----- 0.050 ----- ----- ----- -0.207 RESID 15 (C): ----- 0.004 ----- ----- ----- 0.424 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 16 Average Difference: 0.157 +/- 0.349 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: 0.397 ppm Count: 14 Average Difference: -0.147 +/- 0.382 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 9.335 -0.389 RESID 3 (G): H 8.333 8.333 9.338 -1.005 RESID 4 (R): HA 4.380 4.380 4.510 -0.130 RESID 4 (R): H 8.283 8.283 7.920 0.363 RESID 5 (L): HA 4.550 4.550 4.824 -0.274 RESID 5 (L): H 8.486 8.486 8.242 0.244 RESID 6 (C): HA 5.694 5.694 5.252 0.442 RESID 6 (C): H 8.298 8.298 8.148 0.150 RESID 7 (Y): HA 4.675 4.675 4.511 0.164 RESID 7 (Y): H 8.184 8.184 8.976 -0.792 RESID 8 (C): HA 5.695 5.695 5.190 0.505 RESID 8 (C): H 9.155 9.155 8.769 0.386 RESID 9 (R): HA 4.347 4.347 4.799 -0.452 RESID 9 (R): H 9.231 9.231 8.879 0.352 RESID 10 (R): HA 3.774 3.774 4.067 -0.293 RESID 10 (R): H 9.236 9.236 8.591 0.645 RESID 11 (R): HA 3.971 3.971 4.747 -0.776 RESID 11 (R): H 8.125 8.125 8.552 -0.427 RESID 12 (F): HA 3.862 3.862 4.764 -0.902 RESID 12 (F): H 8.478 8.478 8.369 0.109 RESID 13 (C): HA 5.674 5.674 5.206 0.468 RESID 13 (C): H 8.807 8.807 7.425 1.382 RESID 14 (V): HA 4.380 4.380 4.380 -0.000 RESID 14 (V): H 8.945 8.945 8.925 0.020 RESID 15 (C): HA 5.565 5.565 5.345 0.220 RESID 15 (C): H 8.858 8.858 8.329 0.529 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -1.005 RESID 4 (R): ----- -0.130 ----- ----- ----- 0.363 RESID 5 (L): ----- -0.274 ----- ----- ----- 0.244 RESID 6 (C): ----- 0.442 ----- ----- ----- 0.150 RESID 7 (Y): ----- 0.164 ----- ----- ----- -0.792 RESID 8 (C): ----- 0.505 ----- ----- ----- 0.386 RESID 9 (R): ----- -0.452 ----- ----- ----- 0.352 RESID 10 (R): ----- -0.293 ----- ----- ----- 0.645 RESID 11 (R): ----- -0.776 ----- ----- ----- -0.427 RESID 12 (F): ----- -0.902 ----- ----- ----- 0.109 RESID 13 (C): ----- 0.468 ----- ----- ----- 1.382 RESID 14 (V): ----- -0.000 ----- ----- ----- 0.020 RESID 15 (C): ----- 0.220 ----- ----- ----- 0.529 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.447 ppm Count: 16 Average Difference: 0.154 +/- 0.434 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: 0.602 ppm Count: 14 Average Difference: -0.112 +/- 0.614 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.211 0.735 RESID 3 (G): H 8.333 8.333 7.908 0.425 RESID 4 (R): HA 4.380 4.380 4.435 -0.055 RESID 4 (R): H 8.283 8.283 8.504 -0.221 RESID 5 (L): HA 4.550 4.550 4.629 -0.079 RESID 5 (L): H 8.486 8.486 8.709 -0.223 RESID 6 (C): HA 5.694 5.694 4.985 0.709 RESID 6 (C): H 8.298 8.298 8.822 -0.524 RESID 7 (Y): HA 4.675 4.675 4.394 0.281 RESID 7 (Y): H 8.184 8.184 8.930 -0.746 RESID 8 (C): HA 5.695 5.695 5.359 0.336 RESID 8 (C): H 9.155 9.155 8.705 0.450 RESID 9 (R): HA 4.347 4.347 4.835 -0.488 RESID 9 (R): H 9.231 9.231 9.138 0.093 RESID 10 (R): HA 3.774 3.774 3.926 -0.152 RESID 10 (R): H 9.236 9.236 8.930 0.306 RESID 11 (R): HA 3.971 3.971 4.266 -0.295 RESID 11 (R): H 8.125 8.125 7.908 0.217 RESID 12 (F): HA 3.862 3.862 4.781 -0.919 RESID 12 (F): H 8.478 8.478 7.822 0.656 RESID 13 (C): HA 5.674 5.674 5.701 -0.027 RESID 13 (C): H 8.807 8.807 8.653 0.154 RESID 14 (V): HA 4.380 4.380 4.479 -0.099 RESID 14 (V): H 8.945 8.945 9.025 -0.080 RESID 15 (C): HA 5.565 5.565 5.586 -0.021 RESID 15 (C): H 8.858 8.858 8.461 0.397 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.425 RESID 4 (R): ----- -0.055 ----- ----- ----- -0.221 RESID 5 (L): ----- -0.079 ----- ----- ----- -0.223 RESID 6 (C): ----- 0.709 ----- ----- ----- -0.524 RESID 7 (Y): ----- 0.281 ----- ----- ----- -0.746 RESID 8 (C): ----- 0.336 ----- ----- ----- 0.450 RESID 9 (R): ----- -0.488 ----- ----- ----- 0.093 RESID 10 (R): ----- -0.152 ----- ----- ----- 0.306 RESID 11 (R): ----- -0.295 ----- ----- ----- 0.217 RESID 12 (F): ----- -0.919 ----- ----- ----- 0.656 RESID 13 (C): ----- -0.027 ----- ----- ----- 0.154 RESID 14 (V): ----- -0.099 ----- ----- ----- -0.080 RESID 15 (C): ----- -0.021 ----- ----- ----- 0.397 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 16 Average Difference: 0.045 +/- 0.371 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: 0.433 ppm Count: 14 Average Difference: -0.117 +/- 0.432 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.887 0.059 RESID 3 (G): H 8.333 8.333 8.287 0.046 RESID 4 (R): HA 4.380 4.380 4.568 -0.188 RESID 4 (R): H 8.283 8.283 8.148 0.135 RESID 5 (L): HA 4.550 4.550 4.467 0.083 RESID 5 (L): H 8.486 8.486 8.409 0.077 RESID 6 (C): HA 5.694 5.694 5.064 0.630 RESID 6 (C): H 8.298 8.298 8.521 -0.223 RESID 7 (Y): HA 4.675 4.675 4.396 0.279 RESID 7 (Y): H 8.184 8.184 8.809 -0.625 RESID 8 (C): HA 5.695 5.695 5.412 0.283 RESID 8 (C): H 9.155 9.155 8.817 0.338 RESID 9 (R): HA 4.347 4.347 4.771 -0.424 RESID 9 (R): H 9.231 9.231 9.131 0.100 RESID 10 (R): HA 3.774 3.774 4.017 -0.243 RESID 10 (R): H 9.236 9.236 8.947 0.289 RESID 11 (R): HA 3.971 3.971 4.342 -0.371 RESID 11 (R): H 8.125 8.125 8.299 -0.174 RESID 12 (F): HA 3.862 3.862 4.840 -0.978 RESID 12 (F): H 8.478 8.478 8.137 0.341 RESID 13 (C): HA 5.674 5.674 5.719 -0.045 RESID 13 (C): H 8.807 8.807 8.687 0.120 RESID 14 (V): HA 4.380 4.380 4.395 -0.015 RESID 14 (V): H 8.945 8.945 9.098 -0.153 RESID 15 (C): HA 5.565 5.565 5.698 -0.133 RESID 15 (C): H 8.858 8.858 8.294 0.564 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.046 RESID 4 (R): ----- -0.188 ----- ----- ----- 0.135 RESID 5 (L): ----- 0.083 ----- ----- ----- 0.077 RESID 6 (C): ----- 0.630 ----- ----- ----- -0.223 RESID 7 (Y): ----- 0.279 ----- ----- ----- -0.625 RESID 8 (C): ----- 0.283 ----- ----- ----- 0.338 RESID 9 (R): ----- -0.424 ----- ----- ----- 0.100 RESID 10 (R): ----- -0.243 ----- ----- ----- 0.289 RESID 11 (R): ----- -0.371 ----- ----- ----- -0.174 RESID 12 (F): ----- -0.978 ----- ----- ----- 0.341 RESID 13 (C): ----- -0.045 ----- ----- ----- 0.120 RESID 14 (V): ----- -0.015 ----- ----- ----- -0.153 RESID 15 (C): ----- -0.133 ----- ----- ----- 0.564 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 16 Average Difference: 0.117 +/- 0.363 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: 0.290 ppm Count: 14 Average Difference: -0.064 +/- 0.294 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.037 0.909 RESID 3 (G): H 8.333 8.333 8.289 0.044 RESID 4 (R): HA 4.380 4.380 4.307 0.073 RESID 4 (R): H 8.283 8.283 7.975 0.308 RESID 5 (L): HA 4.550 4.550 4.600 -0.050 RESID 5 (L): H 8.486 8.486 8.012 0.474 RESID 6 (C): HA 5.694 5.694 4.891 0.803 RESID 6 (C): H 8.298 8.298 8.500 -0.202 RESID 7 (Y): HA 4.675 4.675 4.673 0.002 RESID 7 (Y): H 8.184 8.184 9.090 -0.906 RESID 8 (C): HA 5.695 5.695 5.396 0.299 RESID 8 (C): H 9.155 9.155 8.895 0.260 RESID 9 (R): HA 4.347 4.347 4.750 -0.403 RESID 9 (R): H 9.231 9.231 8.949 0.282 RESID 10 (R): HA 3.774 3.774 3.963 -0.189 RESID 10 (R): H 9.236 9.236 8.796 0.440 RESID 11 (R): HA 3.971 3.971 4.455 -0.484 RESID 11 (R): H 8.125 8.125 8.374 -0.249 RESID 12 (F): HA 3.862 3.862 4.725 -0.863 RESID 12 (F): H 8.478 8.478 7.958 0.520 RESID 13 (C): HA 5.674 5.674 5.583 0.091 RESID 13 (C): H 8.807 8.807 7.976 0.831 RESID 14 (V): HA 4.380 4.380 4.422 -0.042 RESID 14 (V): H 8.945 8.945 9.174 -0.229 RESID 15 (C): HA 5.565 5.565 5.334 0.231 RESID 15 (C): H 8.858 8.858 8.421 0.437 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.044 RESID 4 (R): ----- 0.073 ----- ----- ----- 0.308 RESID 5 (L): ----- -0.050 ----- ----- ----- 0.474 RESID 6 (C): ----- 0.803 ----- ----- ----- -0.202 RESID 7 (Y): ----- 0.002 ----- ----- ----- -0.906 RESID 8 (C): ----- 0.299 ----- ----- ----- 0.260 RESID 9 (R): ----- -0.403 ----- ----- ----- 0.282 RESID 10 (R): ----- -0.189 ----- ----- ----- 0.440 RESID 11 (R): ----- -0.484 ----- ----- ----- -0.249 RESID 12 (F): ----- -0.863 ----- ----- ----- 0.520 RESID 13 (C): ----- 0.091 ----- ----- ----- 0.831 RESID 14 (V): ----- -0.042 ----- ----- ----- -0.229 RESID 15 (C): ----- 0.231 ----- ----- ----- 0.437 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.364 ppm Count: 16 Average Difference: 0.015 +/- 0.376 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: 14 Average Difference: -0.208 +/- 0.481 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.394 0.552 RESID 3 (G): H 8.333 8.333 8.055 0.278 RESID 4 (R): HA 4.380 4.380 4.864 -0.484 RESID 4 (R): H 8.283 8.283 8.411 -0.128 RESID 5 (L): HA 4.550 4.550 4.685 -0.135 RESID 5 (L): H 8.486 8.486 8.142 0.344 RESID 6 (C): HA 5.694 5.694 5.107 0.587 RESID 6 (C): H 8.298 8.298 8.340 -0.042 RESID 7 (Y): HA 4.675 4.675 4.436 0.239 RESID 7 (Y): H 8.184 8.184 8.941 -0.757 RESID 8 (C): HA 5.695 5.695 4.899 0.796 RESID 8 (C): H 9.155 9.155 9.237 -0.082 RESID 9 (R): HA 4.347 4.347 4.636 -0.289 RESID 9 (R): H 9.231 9.231 8.843 0.388 RESID 10 (R): HA 3.774 3.774 3.768 0.006 RESID 10 (R): H 9.236 9.236 8.870 0.366 RESID 11 (R): HA 3.971 3.971 4.270 -0.299 RESID 11 (R): H 8.125 8.125 7.272 0.853 RESID 12 (F): HA 3.862 3.862 4.833 -0.971 RESID 12 (F): H 8.478 8.478 7.324 1.154 RESID 13 (C): HA 5.674 5.674 5.643 0.031 RESID 13 (C): H 8.807 8.807 8.682 0.125 RESID 14 (V): HA 4.380 4.380 4.504 -0.124 RESID 14 (V): H 8.945 8.945 9.219 -0.274 RESID 15 (C): HA 5.565 5.565 5.243 0.322 RESID 15 (C): H 8.858 8.858 8.365 0.493 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.278 RESID 4 (R): ----- -0.484 ----- ----- ----- -0.128 RESID 5 (L): ----- -0.135 ----- ----- ----- 0.344 RESID 6 (C): ----- 0.587 ----- ----- ----- -0.042 RESID 7 (Y): ----- 0.239 ----- ----- ----- -0.757 RESID 8 (C): ----- 0.796 ----- ----- ----- -0.082 RESID 9 (R): ----- -0.289 ----- ----- ----- 0.388 RESID 10 (R): ----- 0.006 ----- ----- ----- 0.366 RESID 11 (R): ----- -0.299 ----- ----- ----- 0.853 RESID 12 (F): ----- -0.971 ----- ----- ----- 1.154 RESID 13 (C): ----- 0.031 ----- ----- ----- 0.125 RESID 14 (V): ----- -0.124 ----- ----- ----- -0.274 RESID 15 (C): ----- 0.322 ----- ----- ----- 0.493 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 16 Average Difference: -0.005 +/- 0.418 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: 0.519 ppm Count: 14 Average Difference: -0.234 +/- 0.481 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.944 0.002 RESID 3 (G): H 8.333 8.333 8.127 0.206 RESID 4 (R): HA 4.380 4.380 4.644 -0.264 RESID 4 (R): H 8.283 8.283 8.582 -0.299 RESID 5 (L): HA 4.550 4.550 4.417 0.133 RESID 5 (L): H 8.486 8.486 7.980 0.506 RESID 6 (C): HA 5.694 5.694 5.079 0.615 RESID 6 (C): H 8.298 8.298 8.126 0.172 RESID 7 (Y): HA 4.675 4.675 4.595 0.080 RESID 7 (Y): H 8.184 8.184 8.791 -0.607 RESID 8 (C): HA 5.695 5.695 5.133 0.562 RESID 8 (C): H 9.155 9.155 8.946 0.209 RESID 9 (R): HA 4.347 4.347 4.710 -0.363 RESID 9 (R): H 9.231 9.231 8.962 0.269 RESID 10 (R): HA 3.774 3.774 3.873 -0.099 RESID 10 (R): H 9.236 9.236 8.140 1.096 RESID 11 (R): HA 3.971 3.971 4.154 -0.183 RESID 11 (R): H 8.125 8.125 8.341 -0.216 RESID 12 (F): HA 3.862 3.862 4.596 -0.734 RESID 12 (F): H 8.478 8.478 7.772 0.706 RESID 13 (C): HA 5.674 5.674 5.425 0.249 RESID 13 (C): H 8.807 8.807 8.324 0.483 RESID 14 (V): HA 4.380 4.380 4.404 -0.024 RESID 14 (V): H 8.945 8.945 9.290 -0.345 RESID 15 (C): HA 5.565 5.565 5.447 0.118 RESID 15 (C): H 8.858 8.858 8.298 0.560 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.206 RESID 4 (R): ----- -0.264 ----- ----- ----- -0.299 RESID 5 (L): ----- 0.133 ----- ----- ----- 0.506 RESID 6 (C): ----- 0.615 ----- ----- ----- 0.172 RESID 7 (Y): ----- 0.080 ----- ----- ----- -0.607 RESID 8 (C): ----- 0.562 ----- ----- ----- 0.209 RESID 9 (R): ----- -0.363 ----- ----- ----- 0.269 RESID 10 (R): ----- -0.099 ----- ----- ----- 1.096 RESID 11 (R): ----- -0.183 ----- ----- ----- -0.216 RESID 12 (F): ----- -0.734 ----- ----- ----- 0.706 RESID 13 (C): ----- 0.249 ----- ----- ----- 0.483 RESID 14 (V): ----- -0.024 ----- ----- ----- -0.345 RESID 15 (C): ----- 0.118 ----- ----- ----- 0.560 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 16 Average Difference: 0.107 +/- 0.383 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: 0.486 ppm Count: 14 Average Difference: -0.196 +/- 0.462 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.546 0.400 RESID 3 (G): H 8.333 8.333 8.287 0.046 RESID 4 (R): HA 4.380 4.380 4.738 -0.358 RESID 4 (R): H 8.283 8.283 8.842 -0.559 RESID 5 (L): HA 4.550 4.550 4.688 -0.138 RESID 5 (L): H 8.486 8.486 8.218 0.268 RESID 6 (C): HA 5.694 5.694 5.248 0.446 RESID 6 (C): H 8.298 8.298 8.185 0.113 RESID 7 (Y): HA 4.675 4.675 4.487 0.188 RESID 7 (Y): H 8.184 8.184 8.832 -0.648 RESID 8 (C): HA 5.695 5.695 4.961 0.734 RESID 8 (C): H 9.155 9.155 8.741 0.414 RESID 9 (R): HA 4.347 4.347 4.546 -0.199 RESID 9 (R): H 9.231 9.231 8.599 0.632 RESID 10 (R): HA 3.774 3.774 3.862 -0.088 RESID 10 (R): H 9.236 9.236 8.729 0.507 RESID 11 (R): HA 3.971 3.971 4.472 -0.501 RESID 11 (R): H 8.125 8.125 8.283 -0.158 RESID 12 (F): HA 3.862 3.862 5.031 -1.169 RESID 12 (F): H 8.478 8.478 7.829 0.649 RESID 13 (C): HA 5.674 5.674 5.503 0.171 RESID 13 (C): H 8.807 8.807 8.638 0.169 RESID 14 (V): HA 4.380 4.380 4.554 -0.174 RESID 14 (V): H 8.945 8.945 9.213 -0.268 RESID 15 (C): HA 5.565 5.565 5.219 0.346 RESID 15 (C): H 8.858 8.858 8.456 0.402 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.046 RESID 4 (R): ----- -0.358 ----- ----- ----- -0.559 RESID 5 (L): ----- -0.138 ----- ----- ----- 0.268 RESID 6 (C): ----- 0.446 ----- ----- ----- 0.113 RESID 7 (Y): ----- 0.188 ----- ----- ----- -0.648 RESID 8 (C): ----- 0.734 ----- ----- ----- 0.414 RESID 9 (R): ----- -0.199 ----- ----- ----- 0.632 RESID 10 (R): ----- -0.088 ----- ----- ----- 0.507 RESID 11 (R): ----- -0.501 ----- ----- ----- -0.158 RESID 12 (F): ----- -1.169 ----- ----- ----- 0.649 RESID 13 (C): ----- 0.171 ----- ----- ----- 0.169 RESID 14 (V): ----- -0.174 ----- ----- ----- -0.268 RESID 15 (C): ----- 0.346 ----- ----- ----- 0.402 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.433 ppm Count: 16 Average Difference: 0.035 +/- 0.446 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: 0.424 ppm Count: 14 Average Difference: -0.141 +/- 0.415 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.514 0.432 RESID 3 (G): H 8.333 8.333 7.655 0.678 RESID 4 (R): HA 4.380 4.380 4.517 -0.137 RESID 4 (R): H 8.283 8.283 8.591 -0.308 RESID 5 (L): HA 4.550 4.550 4.373 0.177 RESID 5 (L): H 8.486 8.486 7.458 1.028 RESID 6 (C): HA 5.694 5.694 5.177 0.517 RESID 6 (C): H 8.298 8.298 8.150 0.148 RESID 7 (Y): HA 4.675 4.675 4.600 0.075 RESID 7 (Y): H 8.184 8.184 8.715 -0.531 RESID 8 (C): HA 5.695 5.695 5.312 0.383 RESID 8 (C): H 9.155 9.155 8.897 0.258 RESID 9 (R): HA 4.347 4.347 4.859 -0.512 RESID 9 (R): H 9.231 9.231 9.097 0.134 RESID 10 (R): HA 3.774 3.774 4.009 -0.235 RESID 10 (R): H 9.236 9.236 8.636 0.600 RESID 11 (R): HA 3.971 3.971 4.480 -0.509 RESID 11 (R): H 8.125 8.125 8.339 -0.214 RESID 12 (F): HA 3.862 3.862 4.737 -0.875 RESID 12 (F): H 8.478 8.478 8.415 0.063 RESID 13 (C): HA 5.674 5.674 5.387 0.287 RESID 13 (C): H 8.807 8.807 7.017 1.790 RESID 14 (V): HA 4.380 4.380 4.467 -0.087 RESID 14 (V): H 8.945 8.945 9.047 -0.102 RESID 15 (C): HA 5.565 5.565 4.539 1.026 RESID 15 (C): H 8.858 8.858 8.569 0.289 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.678 RESID 4 (R): ----- -0.137 ----- ----- ----- -0.308 RESID 5 (L): ----- 0.177 ----- ----- ----- 1.028 RESID 6 (C): ----- 0.517 ----- ----- ----- 0.148 RESID 7 (Y): ----- 0.075 ----- ----- ----- -0.531 RESID 8 (C): ----- 0.383 ----- ----- ----- 0.258 RESID 9 (R): ----- -0.512 ----- ----- ----- 0.134 RESID 10 (R): ----- -0.235 ----- ----- ----- 0.600 RESID 11 (R): ----- -0.509 ----- ----- ----- -0.214 RESID 12 (F): ----- -0.875 ----- ----- ----- 0.063 RESID 13 (C): ----- 0.287 ----- ----- ----- 1.790 RESID 14 (V): ----- -0.087 ----- ----- ----- -0.102 RESID 15 (C): ----- 1.026 ----- ----- ----- 0.289 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.431 ppm Count: 16 Average Difference: -0.008 +/- 0.445 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: 0.649 ppm Count: 14 Average Difference: -0.305 +/- 0.594 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.534 0.412 RESID 3 (G): H 8.333 8.333 8.271 0.062 RESID 4 (R): HA 4.380 4.380 4.503 -0.123 RESID 4 (R): H 8.283 8.283 8.271 0.012 RESID 5 (L): HA 4.550 4.550 4.672 -0.122 RESID 5 (L): H 8.486 8.486 8.163 0.323 RESID 6 (C): HA 5.694 5.694 5.054 0.640 RESID 6 (C): H 8.298 8.298 8.625 -0.327 RESID 7 (Y): HA 4.675 4.675 4.458 0.217 RESID 7 (Y): H 8.184 8.184 8.750 -0.566 RESID 8 (C): HA 5.695 5.695 5.117 0.578 RESID 8 (C): H 9.155 9.155 8.999 0.156 RESID 9 (R): HA 4.347 4.347 4.808 -0.461 RESID 9 (R): H 9.231 9.231 8.973 0.258 RESID 10 (R): HA 3.774 3.774 3.983 -0.209 RESID 10 (R): H 9.236 9.236 8.832 0.404 RESID 11 (R): HA 3.971 3.971 4.775 -0.804 RESID 11 (R): H 8.125 8.125 8.542 -0.417 RESID 12 (F): HA 3.862 3.862 4.721 -0.859 RESID 12 (F): H 8.478 8.478 8.292 0.186 RESID 13 (C): HA 5.674 5.674 5.385 0.289 RESID 13 (C): H 8.807 8.807 7.176 1.631 RESID 14 (V): HA 4.380 4.380 4.421 -0.041 RESID 14 (V): H 8.945 8.945 8.764 0.181 RESID 15 (C): HA 5.565 5.565 4.831 0.734 RESID 15 (C): H 8.858 8.858 8.522 0.336 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.062 RESID 4 (R): ----- -0.123 ----- ----- ----- 0.012 RESID 5 (L): ----- -0.122 ----- ----- ----- 0.323 RESID 6 (C): ----- 0.640 ----- ----- ----- -0.327 RESID 7 (Y): ----- 0.217 ----- ----- ----- -0.566 RESID 8 (C): ----- 0.578 ----- ----- ----- 0.156 RESID 9 (R): ----- -0.461 ----- ----- ----- 0.258 RESID 10 (R): ----- -0.209 ----- ----- ----- 0.404 RESID 11 (R): ----- -0.804 ----- ----- ----- -0.417 RESID 12 (F): ----- -0.859 ----- ----- ----- 0.186 RESID 13 (C): ----- 0.289 ----- ----- ----- 1.631 RESID 14 (V): ----- -0.041 ----- ----- ----- 0.181 RESID 15 (C): ----- 0.734 ----- ----- ----- 0.336 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 16 Average Difference: 0.006 +/- 0.466 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: 0.533 ppm Count: 14 Average Difference: -0.189 +/- 0.517 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.439 0.507 RESID 3 (G): H 8.333 8.333 8.445 -0.112 RESID 4 (R): HA 4.380 4.380 4.495 -0.115 RESID 4 (R): H 8.283 8.283 8.078 0.205 RESID 5 (L): HA 4.550 4.550 4.527 0.023 RESID 5 (L): H 8.486 8.486 8.114 0.372 RESID 6 (C): HA 5.694 5.694 5.213 0.481 RESID 6 (C): H 8.298 8.298 8.300 -0.002 RESID 7 (Y): HA 4.675 4.675 4.450 0.225 RESID 7 (Y): H 8.184 8.184 8.772 -0.588 RESID 8 (C): HA 5.695 5.695 5.471 0.224 RESID 8 (C): H 9.155 9.155 8.945 0.210 RESID 9 (R): HA 4.347 4.347 4.778 -0.431 RESID 9 (R): H 9.231 9.231 9.061 0.170 RESID 10 (R): HA 3.774 3.774 3.821 -0.047 RESID 10 (R): H 9.236 9.236 8.861 0.375 RESID 11 (R): HA 3.971 3.971 4.265 -0.294 RESID 11 (R): H 8.125 8.125 7.562 0.563 RESID 12 (F): HA 3.862 3.862 4.710 -0.848 RESID 12 (F): H 8.478 8.478 7.695 0.783 RESID 13 (C): HA 5.674 5.674 5.711 -0.037 RESID 13 (C): H 8.807 8.807 8.733 0.074 RESID 14 (V): HA 4.380 4.380 4.444 -0.064 RESID 14 (V): H 8.945 8.945 9.056 -0.111 RESID 15 (C): HA 5.565 5.565 4.976 0.589 RESID 15 (C): H 8.858 8.858 8.597 0.261 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.112 RESID 4 (R): ----- -0.115 ----- ----- ----- 0.205 RESID 5 (L): ----- 0.023 ----- ----- ----- 0.372 RESID 6 (C): ----- 0.481 ----- ----- ----- -0.002 RESID 7 (Y): ----- 0.225 ----- ----- ----- -0.588 RESID 8 (C): ----- 0.224 ----- ----- ----- 0.210 RESID 9 (R): ----- -0.431 ----- ----- ----- 0.170 RESID 10 (R): ----- -0.047 ----- ----- ----- 0.375 RESID 11 (R): ----- -0.294 ----- ----- ----- 0.563 RESID 12 (F): ----- -0.848 ----- ----- ----- 0.783 RESID 13 (C): ----- -0.037 ----- ----- ----- 0.074 RESID 14 (V): ----- -0.064 ----- ----- ----- -0.111 RESID 15 (C): ----- 0.589 ----- ----- ----- 0.261 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.352 ppm Count: 16 Average Difference: -0.050 +/- 0.360 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: 0.380 ppm Count: 14 Average Difference: -0.193 +/- 0.340 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.517 0.429 RESID 3 (G): H 8.333 8.333 8.414 -0.081 RESID 4 (R): HA 4.380 4.380 4.273 0.107 RESID 4 (R): H 8.283 8.283 8.147 0.136 RESID 5 (L): HA 4.550 4.550 4.497 0.053 RESID 5 (L): H 8.486 8.486 7.965 0.521 RESID 6 (C): HA 5.694 5.694 5.154 0.540 RESID 6 (C): H 8.298 8.298 8.325 -0.027 RESID 7 (Y): HA 4.675 4.675 4.552 0.123 RESID 7 (Y): H 8.184 8.184 9.171 -0.987 RESID 8 (C): HA 5.695 5.695 4.904 0.791 RESID 8 (C): H 9.155 9.155 9.024 0.131 RESID 9 (R): HA 4.347 4.347 4.644 -0.297 RESID 9 (R): H 9.231 9.231 9.035 0.196 RESID 10 (R): HA 3.774 3.774 3.888 -0.114 RESID 10 (R): H 9.236 9.236 8.413 0.823 RESID 11 (R): HA 3.971 3.971 4.359 -0.388 RESID 11 (R): H 8.125 8.125 8.435 -0.310 RESID 12 (F): HA 3.862 3.862 4.617 -0.755 RESID 12 (F): H 8.478 8.478 7.886 0.592 RESID 13 (C): HA 5.674 5.674 5.398 0.276 RESID 13 (C): H 8.807 8.807 8.193 0.614 RESID 14 (V): HA 4.380 4.380 4.494 -0.114 RESID 14 (V): H 8.945 8.945 9.159 -0.214 RESID 15 (C): HA 5.565 5.565 5.295 0.270 RESID 15 (C): H 8.858 8.858 8.303 0.555 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.081 RESID 4 (R): ----- 0.107 ----- ----- ----- 0.136 RESID 5 (L): ----- 0.053 ----- ----- ----- 0.521 RESID 6 (C): ----- 0.540 ----- ----- ----- -0.027 RESID 7 (Y): ----- 0.123 ----- ----- ----- -0.987 RESID 8 (C): ----- 0.791 ----- ----- ----- 0.131 RESID 9 (R): ----- -0.297 ----- ----- ----- 0.196 RESID 10 (R): ----- -0.114 ----- ----- ----- 0.823 RESID 11 (R): ----- -0.388 ----- ----- ----- -0.310 RESID 12 (F): ----- -0.755 ----- ----- ----- 0.592 RESID 13 (C): ----- 0.276 ----- ----- ----- 0.614 RESID 14 (V): ----- -0.114 ----- ----- ----- -0.214 RESID 15 (C): ----- 0.270 ----- ----- ----- 0.555 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.370 ppm Count: 16 Average Difference: -0.089 +/- 0.371 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: 0.490 ppm Count: 14 Average Difference: -0.170 +/- 0.477 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.311 0.635 RESID 3 (G): H 8.333 8.333 7.986 0.347 RESID 4 (R): HA 4.380 4.380 4.020 0.360 RESID 4 (R): H 8.283 8.283 8.377 -0.094 RESID 5 (L): HA 4.550 4.550 4.538 0.012 RESID 5 (L): H 8.486 8.486 7.879 0.607 RESID 6 (C): HA 5.694 5.694 5.154 0.540 RESID 6 (C): H 8.298 8.298 8.802 -0.504 RESID 7 (Y): HA 4.675 4.675 4.419 0.256 RESID 7 (Y): H 8.184 8.184 8.942 -0.758 RESID 8 (C): HA 5.695 5.695 4.780 0.915 RESID 8 (C): H 9.155 9.155 8.861 0.294 RESID 9 (R): HA 4.347 4.347 4.707 -0.360 RESID 9 (R): H 9.231 9.231 8.541 0.690 RESID 10 (R): HA 3.774 3.774 4.064 -0.290 RESID 10 (R): H 9.236 9.236 8.711 0.525 RESID 11 (R): HA 3.971 3.971 4.518 -0.547 RESID 11 (R): H 8.125 8.125 8.508 -0.383 RESID 12 (F): HA 3.862 3.862 4.892 -1.030 RESID 12 (F): H 8.478 8.478 8.412 0.066 RESID 13 (C): HA 5.674 5.674 5.028 0.646 RESID 13 (C): H 8.807 8.807 8.478 0.329 RESID 14 (V): HA 4.380 4.380 4.426 -0.046 RESID 14 (V): H 8.945 8.945 8.951 -0.006 RESID 15 (C): HA 5.565 5.565 5.603 -0.038 RESID 15 (C): H 8.858 8.858 8.172 0.686 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.347 RESID 4 (R): ----- 0.360 ----- ----- ----- -0.094 RESID 5 (L): ----- 0.012 ----- ----- ----- 0.607 RESID 6 (C): ----- 0.540 ----- ----- ----- -0.504 RESID 7 (Y): ----- 0.256 ----- ----- ----- -0.758 RESID 8 (C): ----- 0.915 ----- ----- ----- 0.294 RESID 9 (R): ----- -0.360 ----- ----- ----- 0.690 RESID 10 (R): ----- -0.290 ----- ----- ----- 0.525 RESID 11 (R): ----- -0.547 ----- ----- ----- -0.383 RESID 12 (F): ----- -1.030 ----- ----- ----- 0.066 RESID 13 (C): ----- 0.646 ----- ----- ----- 0.329 RESID 14 (V): ----- -0.046 ----- ----- ----- -0.006 RESID 15 (C): ----- -0.038 ----- ----- ----- 0.686 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 16 Average Difference: -0.014 +/- 0.473 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: 14 Average Difference: -0.174 +/- 0.470 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): H 8.946 8.946 8.343 0.603 RESID 3 (G): H 8.333 8.333 8.011 0.322 RESID 4 (R): HA 4.380 4.380 4.664 -0.284 RESID 4 (R): H 8.283 8.283 7.777 0.506 RESID 5 (L): HA 4.550 4.550 4.696 -0.146 RESID 5 (L): H 8.486 8.486 8.246 0.240 RESID 6 (C): HA 5.694 5.694 4.942 0.752 RESID 6 (C): H 8.298 8.298 8.464 -0.166 RESID 7 (Y): HA 4.675 4.675 4.439 0.236 RESID 7 (Y): H 8.184 8.184 8.754 -0.570 RESID 8 (C): HA 5.695 5.695 5.234 0.461 RESID 8 (C): H 9.155 9.155 8.829 0.326 RESID 9 (R): HA 4.347 4.347 4.665 -0.318 RESID 9 (R): H 9.231 9.231 9.013 0.218 RESID 10 (R): HA 3.774 3.774 3.925 -0.151 RESID 10 (R): H 9.236 9.236 8.622 0.614 RESID 11 (R): HA 3.971 3.971 4.341 -0.370 RESID 11 (R): H 8.125 8.125 8.419 -0.294 RESID 12 (F): HA 3.862 3.862 4.676 -0.814 RESID 12 (F): H 8.478 8.478 7.829 0.649 RESID 13 (C): HA 5.674 5.674 5.587 0.087 RESID 13 (C): H 8.807 8.807 8.029 0.778 RESID 14 (V): HA 4.380 4.380 4.396 -0.016 RESID 14 (V): H 8.945 8.945 9.143 -0.198 RESID 15 (C): HA 5.565 5.565 5.459 0.106 RESID 15 (C): H 8.858 8.858 8.171 0.687 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.322 RESID 4 (R): ----- -0.284 ----- ----- ----- 0.506 RESID 5 (L): ----- -0.146 ----- ----- ----- 0.240 RESID 6 (C): ----- 0.752 ----- ----- ----- -0.166 RESID 7 (Y): ----- 0.236 ----- ----- ----- -0.570 RESID 8 (C): ----- 0.461 ----- ----- ----- 0.326 RESID 9 (R): ----- -0.318 ----- ----- ----- 0.218 RESID 10 (R): ----- -0.151 ----- ----- ----- 0.614 RESID 11 (R): ----- -0.370 ----- ----- ----- -0.294 RESID 12 (F): ----- -0.814 ----- ----- ----- 0.649 RESID 13 (C): ----- 0.087 ----- ----- ----- 0.778 RESID 14 (V): ----- -0.016 ----- ----- ----- -0.198 RESID 15 (C): ----- 0.106 ----- ----- ----- 0.687 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 16 Average Difference: 0.017 +/- 0.355 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: 14 Average Difference: -0.265 +/- 0.421 ppm