For BMRB entry 26050: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.344 0.018 RESID 2 (R): H 8.220 8.220 8.315 -0.095 RESID 3 (Q): HA 4.206 4.206 4.124 0.082 RESID 3 (Q): H 8.393 8.393 8.786 -0.393 RESID 4 (I): HA 4.035 4.035 3.903 0.132 RESID 4 (I): H 8.120 8.120 7.954 0.166 RESID 5 (K): HA 4.199 4.199 4.301 -0.102 RESID 5 (K): H 8.281 8.281 7.497 0.784 RESID 6 (I): HA 4.012 4.012 3.669 0.343 RESID 6 (I): H 8.043 8.043 7.462 0.581 RESID 7 (W): HA 4.544 4.544 3.913 0.631 RESID 7 (W): H 8.206 8.206 7.769 0.437 RESID 8 (F): HA 4.366 4.366 4.778 -0.412 RESID 8 (F): H 8.110 8.110 7.754 0.356 RESID 9 (Q): HA 4.043 4.043 4.286 -0.243 RESID 9 (Q): H 8.210 8.210 8.319 -0.109 RESID 10 (N): HA 4.549 4.549 4.497 0.052 RESID 10 (N): H 8.388 8.388 8.215 0.173 RESID 11 (R): HA 4.186 4.186 4.529 -0.343 RESID 11 (R): H 8.167 8.167 7.550 0.617 RESID 12 (R): HA 4.177 4.177 4.755 -0.578 RESID 12 (R): H 8.225 8.225 7.346 0.879 RESID 13 (M): HA 4.479 4.479 4.173 0.306 RESID 13 (M): H 8.330 8.330 8.054 0.276 RESID 14 (K): HA 4.201 4.201 4.264 -0.063 RESID 14 (K): H 8.510 8.510 8.354 0.156 RESID 15 (W): HA 4.551 4.551 4.806 -0.255 RESID 15 (W): H 8.163 8.163 7.883 0.280 RESID 16 (K): HA 4.142 4.142 4.161 -0.019 RESID 16 (K): H 7.992 7.992 8.020 -0.028 N HA C CA CB H RESID 3 (Q): ----- 0.082 ----- ----- ----- -0.393 RESID 4 (I): ----- 0.132 ----- ----- ----- 0.166 RESID 5 (K): ----- -0.102 ----- ----- ----- 0.784 RESID 6 (I): ----- 0.343 ----- ----- ----- 0.581 RESID 7 (W): ----- 0.631 ----- ----- ----- 0.437 RESID 8 (F): ----- -0.412 ----- ----- ----- 0.356 RESID 9 (Q): ----- -0.243 ----- ----- ----- -0.109 RESID 10 (N): ----- 0.052 ----- ----- ----- 0.173 RESID 11 (R): ----- -0.343 ----- ----- ----- 0.617 RESID 12 (R): ----- -0.578 ----- ----- ----- 0.879 RESID 13 (M): ----- 0.306 ----- ----- ----- 0.276 RESID 14 (K): ----- -0.063 ----- ----- ----- 0.156 RESID 15 (W): ----- -0.255 ----- ----- ----- 0.280 RESID 16 (K): ----- -0.019 ----- ----- ----- -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: 0.305 ppm Count: 15 Average Difference: 0.030 +/- 0.314 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: 0.435 ppm Count: 15 Average Difference: -0.272 +/- 0.351 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.326 0.036 RESID 2 (R): H 8.220 8.220 8.276 -0.056 RESID 3 (Q): HA 4.206 4.206 4.121 0.085 RESID 3 (Q): H 8.393 8.393 8.795 -0.402 RESID 4 (I): HA 4.035 4.035 3.907 0.128 RESID 4 (I): H 8.120 8.120 7.958 0.162 RESID 5 (K): HA 4.199 4.199 4.305 -0.106 RESID 5 (K): H 8.281 8.281 7.499 0.782 RESID 6 (I): HA 4.012 4.012 3.670 0.342 RESID 6 (I): H 8.043 8.043 7.462 0.581 RESID 7 (W): HA 4.544 4.544 3.958 0.586 RESID 7 (W): H 8.206 8.206 7.893 0.313 RESID 8 (F): HA 4.366 4.366 4.843 -0.477 RESID 8 (F): H 8.110 8.110 7.552 0.558 RESID 9 (Q): HA 4.043 4.043 4.337 -0.294 RESID 9 (Q): H 8.210 8.210 8.225 -0.015 RESID 10 (N): HA 4.549 4.549 4.492 0.057 RESID 10 (N): H 8.388 8.388 8.196 0.192 RESID 11 (R): HA 4.186 4.186 4.498 -0.312 RESID 11 (R): H 8.167 8.167 7.657 0.510 RESID 12 (R): HA 4.177 4.177 4.711 -0.534 RESID 12 (R): H 8.225 8.225 7.337 0.888 RESID 13 (M): HA 4.479 4.479 4.219 0.260 RESID 13 (M): H 8.330 8.330 7.892 0.438 RESID 14 (K): HA 4.201 4.201 4.326 -0.125 RESID 14 (K): H 8.510 8.510 8.107 0.403 RESID 15 (W): HA 4.551 4.551 4.759 -0.208 RESID 15 (W): H 8.163 8.163 7.888 0.275 RESID 16 (K): HA 4.142 4.142 4.415 -0.273 RESID 16 (K): H 7.992 7.992 7.849 0.143 N HA C CA CB H RESID 3 (Q): ----- 0.085 ----- ----- ----- -0.402 RESID 4 (I): ----- 0.128 ----- ----- ----- 0.162 RESID 5 (K): ----- -0.106 ----- ----- ----- 0.782 RESID 6 (I): ----- 0.342 ----- ----- ----- 0.581 RESID 7 (W): ----- 0.586 ----- ----- ----- 0.313 RESID 8 (F): ----- -0.477 ----- ----- ----- 0.558 RESID 9 (Q): ----- -0.294 ----- ----- ----- -0.015 RESID 10 (N): ----- 0.057 ----- ----- ----- 0.192 RESID 11 (R): ----- -0.312 ----- ----- ----- 0.510 RESID 12 (R): ----- -0.534 ----- ----- ----- 0.888 RESID 13 (M): ----- 0.260 ----- ----- ----- 0.438 RESID 14 (K): ----- -0.125 ----- ----- ----- 0.403 RESID 15 (W): ----- -0.208 ----- ----- ----- 0.275 RESID 16 (K): ----- -0.273 ----- ----- ----- 0.143 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: 15 Average Difference: 0.056 +/- 0.311 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: 0.454 ppm Count: 15 Average Difference: -0.318 +/- 0.335 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.351 0.011 RESID 2 (R): H 8.220 8.220 8.205 0.015 RESID 3 (Q): HA 4.206 4.206 4.113 0.093 RESID 3 (Q): H 8.393 8.393 8.911 -0.518 RESID 4 (I): HA 4.035 4.035 3.902 0.133 RESID 4 (I): H 8.120 8.120 7.948 0.172 RESID 5 (K): HA 4.199 4.199 4.285 -0.086 RESID 5 (K): H 8.281 8.281 7.504 0.777 RESID 6 (I): HA 4.012 4.012 3.657 0.355 RESID 6 (I): H 8.043 8.043 7.401 0.642 RESID 7 (W): HA 4.544 4.544 3.904 0.640 RESID 7 (W): H 8.206 8.206 7.821 0.385 RESID 8 (F): HA 4.366 4.366 4.737 -0.371 RESID 8 (F): H 8.110 8.110 7.554 0.556 RESID 9 (Q): HA 4.043 4.043 4.316 -0.273 RESID 9 (Q): H 8.210 8.210 8.204 0.006 RESID 10 (N): HA 4.549 4.549 4.496 0.053 RESID 10 (N): H 8.388 8.388 8.162 0.226 RESID 11 (R): HA 4.186 4.186 4.568 -0.382 RESID 11 (R): H 8.167 8.167 7.556 0.611 RESID 12 (R): HA 4.177 4.177 4.749 -0.572 RESID 12 (R): H 8.225 8.225 7.306 0.919 RESID 13 (M): HA 4.479 4.479 4.167 0.312 RESID 13 (M): H 8.330 8.330 8.027 0.303 RESID 14 (K): HA 4.201 4.201 4.242 -0.041 RESID 14 (K): H 8.510 8.510 8.005 0.505 RESID 15 (W): HA 4.551 4.551 4.438 0.113 RESID 15 (W): H 8.163 8.163 7.933 0.230 RESID 16 (K): HA 4.142 4.142 4.237 -0.095 RESID 16 (K): H 7.992 7.992 7.686 0.306 N HA C CA CB H RESID 3 (Q): ----- 0.093 ----- ----- ----- -0.518 RESID 4 (I): ----- 0.133 ----- ----- ----- 0.172 RESID 5 (K): ----- -0.086 ----- ----- ----- 0.777 RESID 6 (I): ----- 0.355 ----- ----- ----- 0.642 RESID 7 (W): ----- 0.640 ----- ----- ----- 0.385 RESID 8 (F): ----- -0.371 ----- ----- ----- 0.556 RESID 9 (Q): ----- -0.273 ----- ----- ----- 0.006 RESID 10 (N): ----- 0.053 ----- ----- ----- 0.226 RESID 11 (R): ----- -0.382 ----- ----- ----- 0.611 RESID 12 (R): ----- -0.572 ----- ----- ----- 0.919 RESID 13 (M): ----- 0.312 ----- ----- ----- 0.303 RESID 14 (K): ----- -0.041 ----- ----- ----- 0.505 RESID 15 (W): ----- 0.113 ----- ----- ----- 0.230 RESID 16 (K): ----- -0.095 ----- ----- ----- 0.306 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: 15 Average Difference: 0.007 +/- 0.314 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: 15 Average Difference: -0.342 +/- 0.356 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.356 0.006 RESID 2 (R): H 8.220 8.220 8.130 0.090 RESID 3 (Q): HA 4.206 4.206 4.073 0.133 RESID 3 (Q): H 8.393 8.393 8.738 -0.345 RESID 4 (I): HA 4.035 4.035 3.925 0.110 RESID 4 (I): H 8.120 8.120 7.966 0.154 RESID 5 (K): HA 4.199 4.199 4.303 -0.104 RESID 5 (K): H 8.281 8.281 7.498 0.783 RESID 6 (I): HA 4.012 4.012 3.670 0.342 RESID 6 (I): H 8.043 8.043 7.461 0.582 RESID 7 (W): HA 4.544 4.544 3.935 0.609 RESID 7 (W): H 8.206 8.206 7.738 0.468 RESID 8 (F): HA 4.366 4.366 4.746 -0.380 RESID 8 (F): H 8.110 8.110 7.427 0.683 RESID 9 (Q): HA 4.043 4.043 4.311 -0.268 RESID 9 (Q): H 8.210 8.210 8.190 0.020 RESID 10 (N): HA 4.549 4.549 4.490 0.059 RESID 10 (N): H 8.388 8.388 8.176 0.212 RESID 11 (R): HA 4.186 4.186 4.533 -0.347 RESID 11 (R): H 8.167 8.167 7.680 0.487 RESID 12 (R): HA 4.177 4.177 4.797 -0.620 RESID 12 (R): H 8.225 8.225 7.324 0.901 RESID 13 (M): HA 4.479 4.479 4.223 0.256 RESID 13 (M): H 8.330 8.330 7.801 0.529 RESID 14 (K): HA 4.201 4.201 4.263 -0.062 RESID 14 (K): H 8.510 8.510 8.484 0.026 RESID 15 (W): HA 4.551 4.551 4.813 -0.262 RESID 15 (W): H 8.163 8.163 8.138 0.025 RESID 16 (K): HA 4.142 4.142 4.400 -0.258 RESID 16 (K): H 7.992 7.992 8.005 -0.013 N HA C CA CB H RESID 3 (Q): ----- 0.133 ----- ----- ----- -0.345 RESID 4 (I): ----- 0.110 ----- ----- ----- 0.154 RESID 5 (K): ----- -0.104 ----- ----- ----- 0.783 RESID 6 (I): ----- 0.342 ----- ----- ----- 0.582 RESID 7 (W): ----- 0.609 ----- ----- ----- 0.468 RESID 8 (F): ----- -0.380 ----- ----- ----- 0.683 RESID 9 (Q): ----- -0.268 ----- ----- ----- 0.020 RESID 10 (N): ----- 0.059 ----- ----- ----- 0.212 RESID 11 (R): ----- -0.347 ----- ----- ----- 0.487 RESID 12 (R): ----- -0.620 ----- ----- ----- 0.901 RESID 13 (M): ----- 0.256 ----- ----- ----- 0.529 RESID 14 (K): ----- -0.062 ----- ----- ----- 0.026 RESID 15 (W): ----- -0.262 ----- ----- ----- 0.025 RESID 16 (K): ----- -0.258 ----- ----- ----- -0.013 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 15 Average Difference: 0.052 +/- 0.318 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: 0.459 ppm Count: 15 Average Difference: -0.307 +/- 0.354 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.317 0.045 RESID 2 (R): H 8.220 8.220 8.250 -0.030 RESID 3 (Q): HA 4.206 4.206 4.097 0.109 RESID 3 (Q): H 8.393 8.393 8.785 -0.392 RESID 4 (I): HA 4.035 4.035 3.879 0.156 RESID 4 (I): H 8.120 8.120 7.934 0.186 RESID 5 (K): HA 4.199 4.199 4.268 -0.069 RESID 5 (K): H 8.281 8.281 7.478 0.803 RESID 6 (I): HA 4.012 4.012 3.649 0.363 RESID 6 (I): H 8.043 8.043 7.443 0.600 RESID 7 (W): HA 4.544 4.544 3.901 0.643 RESID 7 (W): H 8.206 8.206 7.766 0.440 RESID 8 (F): HA 4.366 4.366 4.750 -0.384 RESID 8 (F): H 8.110 8.110 7.434 0.676 RESID 9 (Q): HA 4.043 4.043 4.281 -0.238 RESID 9 (Q): H 8.210 8.210 8.339 -0.129 RESID 10 (N): HA 4.549 4.549 4.509 0.040 RESID 10 (N): H 8.388 8.388 8.222 0.166 RESID 11 (R): HA 4.186 4.186 4.532 -0.346 RESID 11 (R): H 8.167 8.167 7.548 0.619 RESID 12 (R): HA 4.177 4.177 4.543 -0.366 RESID 12 (R): H 8.225 8.225 7.458 0.767 RESID 13 (M): HA 4.479 4.479 4.225 0.254 RESID 13 (M): H 8.330 8.330 8.054 0.276 RESID 14 (K): HA 4.201 4.201 4.156 0.045 RESID 14 (K): H 8.510 8.510 7.879 0.631 RESID 15 (W): HA 4.551 4.551 4.378 0.173 RESID 15 (W): H 8.163 8.163 7.798 0.365 RESID 16 (K): HA 4.142 4.142 4.437 -0.295 RESID 16 (K): H 7.992 7.992 7.550 0.442 N HA C CA CB H RESID 3 (Q): ----- 0.109 ----- ----- ----- -0.392 RESID 4 (I): ----- 0.156 ----- ----- ----- 0.186 RESID 5 (K): ----- -0.069 ----- ----- ----- 0.803 RESID 6 (I): ----- 0.363 ----- ----- ----- 0.600 RESID 7 (W): ----- 0.643 ----- ----- ----- 0.440 RESID 8 (F): ----- -0.384 ----- ----- ----- 0.676 RESID 9 (Q): ----- -0.238 ----- ----- ----- -0.129 RESID 10 (N): ----- 0.040 ----- ----- ----- 0.166 RESID 11 (R): ----- -0.346 ----- ----- ----- 0.619 RESID 12 (R): ----- -0.366 ----- ----- ----- 0.767 RESID 13 (M): ----- 0.254 ----- ----- ----- 0.276 RESID 14 (K): ----- 0.045 ----- ----- ----- 0.631 RESID 15 (W): ----- 0.173 ----- ----- ----- 0.365 RESID 16 (K): ----- -0.295 ----- ----- ----- 0.442 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 15 Average Difference: -0.009 +/- 0.296 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: 0.494 ppm Count: 15 Average Difference: -0.361 +/- 0.349 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.337 0.025 RESID 2 (R): H 8.220 8.220 8.220 0.000 RESID 3 (Q): HA 4.206 4.206 4.118 0.088 RESID 3 (Q): H 8.393 8.393 8.814 -0.421 RESID 4 (I): HA 4.035 4.035 3.906 0.129 RESID 4 (I): H 8.120 8.120 7.958 0.162 RESID 5 (K): HA 4.199 4.199 4.298 -0.099 RESID 5 (K): H 8.281 8.281 7.493 0.788 RESID 6 (I): HA 4.012 4.012 3.666 0.346 RESID 6 (I): H 8.043 8.043 7.459 0.584 RESID 7 (W): HA 4.544 4.544 3.925 0.619 RESID 7 (W): H 8.206 8.206 7.775 0.431 RESID 8 (F): HA 4.366 4.366 4.778 -0.412 RESID 8 (F): H 8.110 8.110 7.423 0.687 RESID 9 (Q): HA 4.043 4.043 4.288 -0.245 RESID 9 (Q): H 8.210 8.210 8.351 -0.141 RESID 10 (N): HA 4.549 4.549 4.479 0.070 RESID 10 (N): H 8.388 8.388 8.340 0.048 RESID 11 (R): HA 4.186 4.186 4.542 -0.356 RESID 11 (R): H 8.167 8.167 7.534 0.633 RESID 12 (R): HA 4.177 4.177 4.635 -0.458 RESID 12 (R): H 8.225 8.225 7.428 0.797 RESID 13 (M): HA 4.479 4.479 4.233 0.246 RESID 13 (M): H 8.330 8.330 7.929 0.401 RESID 14 (K): HA 4.201 4.201 4.114 0.087 RESID 14 (K): H 8.510 8.510 8.180 0.330 RESID 15 (W): HA 4.551 4.551 4.738 -0.187 RESID 15 (W): H 8.163 8.163 7.688 0.475 RESID 16 (K): HA 4.142 4.142 4.148 -0.006 RESID 16 (K): H 7.992 7.992 7.470 0.522 N HA C CA CB H RESID 3 (Q): ----- 0.088 ----- ----- ----- -0.421 RESID 4 (I): ----- 0.129 ----- ----- ----- 0.162 RESID 5 (K): ----- -0.099 ----- ----- ----- 0.788 RESID 6 (I): ----- 0.346 ----- ----- ----- 0.584 RESID 7 (W): ----- 0.619 ----- ----- ----- 0.431 RESID 8 (F): ----- -0.412 ----- ----- ----- 0.687 RESID 9 (Q): ----- -0.245 ----- ----- ----- -0.141 RESID 10 (N): ----- 0.070 ----- ----- ----- 0.048 RESID 11 (R): ----- -0.356 ----- ----- ----- 0.633 RESID 12 (R): ----- -0.458 ----- ----- ----- 0.797 RESID 13 (M): ----- 0.246 ----- ----- ----- 0.401 RESID 14 (K): ----- 0.087 ----- ----- ----- 0.330 RESID 15 (W): ----- -0.187 ----- ----- ----- 0.475 RESID 16 (K): ----- -0.006 ----- ----- ----- 0.522 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 15 Average Difference: 0.010 +/- 0.294 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: 15 Average Difference: -0.353 +/- 0.356 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.336 0.026 RESID 2 (R): H 8.220 8.220 8.128 0.092 RESID 3 (Q): HA 4.206 4.206 4.047 0.159 RESID 3 (Q): H 8.393 8.393 8.942 -0.549 RESID 4 (I): HA 4.035 4.035 3.909 0.126 RESID 4 (I): H 8.120 8.120 7.952 0.168 RESID 5 (K): HA 4.199 4.199 4.312 -0.113 RESID 5 (K): H 8.281 8.281 7.502 0.779 RESID 6 (I): HA 4.012 4.012 3.653 0.359 RESID 6 (I): H 8.043 8.043 7.438 0.605 RESID 7 (W): HA 4.544 4.544 3.907 0.637 RESID 7 (W): H 8.206 8.206 7.749 0.457 RESID 8 (F): HA 4.366 4.366 4.765 -0.399 RESID 8 (F): H 8.110 8.110 7.585 0.525 RESID 9 (Q): HA 4.043 4.043 4.347 -0.304 RESID 9 (Q): H 8.210 8.210 8.229 -0.019 RESID 10 (N): HA 4.549 4.549 4.490 0.059 RESID 10 (N): H 8.388 8.388 8.275 0.113 RESID 11 (R): HA 4.186 4.186 4.539 -0.353 RESID 11 (R): H 8.167 8.167 7.548 0.619 RESID 12 (R): HA 4.177 4.177 4.680 -0.503 RESID 12 (R): H 8.225 8.225 7.735 0.490 RESID 13 (M): HA 4.479 4.479 4.188 0.291 RESID 13 (M): H 8.330 8.330 7.792 0.538 RESID 14 (K): HA 4.201 4.201 4.287 -0.086 RESID 14 (K): H 8.510 8.510 8.225 0.285 RESID 15 (W): HA 4.551 4.551 4.729 -0.178 RESID 15 (W): H 8.163 8.163 8.262 -0.099 RESID 16 (K): HA 4.142 4.142 4.386 -0.244 RESID 16 (K): H 7.992 7.992 7.934 0.058 N HA C CA CB H RESID 3 (Q): ----- 0.159 ----- ----- ----- -0.549 RESID 4 (I): ----- 0.126 ----- ----- ----- 0.168 RESID 5 (K): ----- -0.113 ----- ----- ----- 0.779 RESID 6 (I): ----- 0.359 ----- ----- ----- 0.605 RESID 7 (W): ----- 0.637 ----- ----- ----- 0.457 RESID 8 (F): ----- -0.399 ----- ----- ----- 0.525 RESID 9 (Q): ----- -0.304 ----- ----- ----- -0.019 RESID 10 (N): ----- 0.059 ----- ----- ----- 0.113 RESID 11 (R): ----- -0.353 ----- ----- ----- 0.619 RESID 12 (R): ----- -0.503 ----- ----- ----- 0.490 RESID 13 (M): ----- 0.291 ----- ----- ----- 0.538 RESID 14 (K): ----- -0.086 ----- ----- ----- 0.285 RESID 15 (W): ----- -0.178 ----- ----- ----- -0.099 RESID 16 (K): ----- -0.244 ----- ----- ----- 0.058 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 15 Average Difference: 0.035 +/- 0.315 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: 15 Average Difference: -0.271 +/- 0.350 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.279 0.083 RESID 2 (R): H 8.220 8.220 8.272 -0.052 RESID 3 (Q): HA 4.206 4.206 4.053 0.153 RESID 3 (Q): H 8.393 8.393 8.767 -0.374 RESID 4 (I): HA 4.035 4.035 3.894 0.141 RESID 4 (I): H 8.120 8.120 7.946 0.174 RESID 5 (K): HA 4.199 4.199 4.309 -0.110 RESID 5 (K): H 8.281 8.281 7.665 0.616 RESID 6 (I): HA 4.012 4.012 3.666 0.346 RESID 6 (I): H 8.043 8.043 7.402 0.641 RESID 7 (W): HA 4.544 4.544 3.950 0.594 RESID 7 (W): H 8.206 8.206 8.021 0.185 RESID 8 (F): HA 4.366 4.366 4.824 -0.458 RESID 8 (F): H 8.110 8.110 7.527 0.583 RESID 9 (Q): HA 4.043 4.043 4.356 -0.313 RESID 9 (Q): H 8.210 8.210 8.226 -0.016 RESID 10 (N): HA 4.549 4.549 4.490 0.059 RESID 10 (N): H 8.388 8.388 8.186 0.202 RESID 11 (R): HA 4.186 4.186 4.604 -0.418 RESID 11 (R): H 8.167 8.167 7.460 0.707 RESID 12 (R): HA 4.177 4.177 4.783 -0.606 RESID 12 (R): H 8.225 8.225 7.402 0.823 RESID 13 (M): HA 4.479 4.479 4.213 0.266 RESID 13 (M): H 8.330 8.330 8.169 0.161 RESID 14 (K): HA 4.201 4.201 4.345 -0.144 RESID 14 (K): H 8.510 8.510 8.217 0.293 RESID 15 (W): HA 4.551 4.551 4.493 0.058 RESID 15 (W): H 8.163 8.163 7.999 0.164 RESID 16 (K): HA 4.142 4.142 4.461 -0.319 RESID 16 (K): H 7.992 7.992 8.196 -0.204 N HA C CA CB H RESID 3 (Q): ----- 0.153 ----- ----- ----- -0.374 RESID 4 (I): ----- 0.141 ----- ----- ----- 0.174 RESID 5 (K): ----- -0.110 ----- ----- ----- 0.616 RESID 6 (I): ----- 0.346 ----- ----- ----- 0.641 RESID 7 (W): ----- 0.594 ----- ----- ----- 0.185 RESID 8 (F): ----- -0.458 ----- ----- ----- 0.583 RESID 9 (Q): ----- -0.313 ----- ----- ----- -0.016 RESID 10 (N): ----- 0.059 ----- ----- ----- 0.202 RESID 11 (R): ----- -0.418 ----- ----- ----- 0.707 RESID 12 (R): ----- -0.606 ----- ----- ----- 0.823 RESID 13 (M): ----- 0.266 ----- ----- ----- 0.161 RESID 14 (K): ----- -0.144 ----- ----- ----- 0.293 RESID 15 (W): ----- 0.058 ----- ----- ----- 0.164 RESID 16 (K): ----- -0.319 ----- ----- ----- -0.204 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 15 Average Difference: 0.045 +/- 0.333 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: 0.427 ppm Count: 15 Average Difference: -0.260 +/- 0.350 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.307 0.055 RESID 2 (R): H 8.220 8.220 8.297 -0.077 RESID 3 (Q): HA 4.206 4.206 4.063 0.143 RESID 3 (Q): H 8.393 8.393 8.769 -0.376 RESID 4 (I): HA 4.035 4.035 3.896 0.139 RESID 4 (I): H 8.120 8.120 7.961 0.159 RESID 5 (K): HA 4.199 4.199 4.307 -0.108 RESID 5 (K): H 8.281 8.281 7.641 0.640 RESID 6 (I): HA 4.012 4.012 3.669 0.343 RESID 6 (I): H 8.043 8.043 7.451 0.592 RESID 7 (W): HA 4.544 4.544 3.959 0.585 RESID 7 (W): H 8.206 8.206 8.025 0.181 RESID 8 (F): HA 4.366 4.366 4.847 -0.481 RESID 8 (F): H 8.110 8.110 7.537 0.573 RESID 9 (Q): HA 4.043 4.043 4.364 -0.321 RESID 9 (Q): H 8.210 8.210 8.231 -0.021 RESID 10 (N): HA 4.549 4.549 4.496 0.053 RESID 10 (N): H 8.388 8.388 8.237 0.151 RESID 11 (R): HA 4.186 4.186 4.582 -0.396 RESID 11 (R): H 8.167 8.167 7.484 0.683 RESID 12 (R): HA 4.177 4.177 4.726 -0.549 RESID 12 (R): H 8.225 8.225 7.413 0.812 RESID 13 (M): HA 4.479 4.479 4.284 0.195 RESID 13 (M): H 8.330 8.330 7.963 0.367 RESID 14 (K): HA 4.201 4.201 4.368 -0.167 RESID 14 (K): H 8.510 8.510 8.450 0.060 RESID 15 (W): HA 4.551 4.551 4.817 -0.266 RESID 15 (W): H 8.163 8.163 8.159 0.004 RESID 16 (K): HA 4.142 4.142 4.296 -0.154 RESID 16 (K): H 7.992 7.992 8.031 -0.039 N HA C CA CB H RESID 3 (Q): ----- 0.143 ----- ----- ----- -0.376 RESID 4 (I): ----- 0.139 ----- ----- ----- 0.159 RESID 5 (K): ----- -0.108 ----- ----- ----- 0.640 RESID 6 (I): ----- 0.343 ----- ----- ----- 0.592 RESID 7 (W): ----- 0.585 ----- ----- ----- 0.181 RESID 8 (F): ----- -0.481 ----- ----- ----- 0.573 RESID 9 (Q): ----- -0.321 ----- ----- ----- -0.021 RESID 10 (N): ----- 0.053 ----- ----- ----- 0.151 RESID 11 (R): ----- -0.396 ----- ----- ----- 0.683 RESID 12 (R): ----- -0.549 ----- ----- ----- 0.812 RESID 13 (M): ----- 0.195 ----- ----- ----- 0.367 RESID 14 (K): ----- -0.167 ----- ----- ----- 0.060 RESID 15 (W): ----- -0.266 ----- ----- ----- 0.004 RESID 16 (K): ----- -0.154 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 15 Average Difference: 0.062 +/- 0.318 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: 0.415 ppm Count: 15 Average Difference: -0.247 +/- 0.345 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.261 0.101 RESID 2 (R): H 8.220 8.220 8.332 -0.112 RESID 3 (Q): HA 4.206 4.206 4.060 0.146 RESID 3 (Q): H 8.393 8.393 8.868 -0.475 RESID 4 (I): HA 4.035 4.035 3.904 0.131 RESID 4 (I): H 8.120 8.120 7.955 0.165 RESID 5 (K): HA 4.199 4.199 4.314 -0.115 RESID 5 (K): H 8.281 8.281 7.667 0.614 RESID 6 (I): HA 4.012 4.012 3.747 0.265 RESID 6 (I): H 8.043 8.043 7.360 0.683 RESID 7 (W): HA 4.544 4.544 3.957 0.587 RESID 7 (W): H 8.206 8.206 8.012 0.194 RESID 8 (F): HA 4.366 4.366 4.847 -0.481 RESID 8 (F): H 8.110 8.110 7.535 0.575 RESID 9 (Q): HA 4.043 4.043 4.378 -0.335 RESID 9 (Q): H 8.210 8.210 8.196 0.014 RESID 10 (N): HA 4.549 4.549 4.514 0.035 RESID 10 (N): H 8.388 8.388 8.294 0.094 RESID 11 (R): HA 4.186 4.186 4.622 -0.436 RESID 11 (R): H 8.167 8.167 7.513 0.654 RESID 12 (R): HA 4.177 4.177 4.741 -0.564 RESID 12 (R): H 8.225 8.225 7.435 0.790 RESID 13 (M): HA 4.479 4.479 4.176 0.303 RESID 13 (M): H 8.330 8.330 7.924 0.406 RESID 14 (K): HA 4.201 4.201 4.264 -0.063 RESID 14 (K): H 8.510 8.510 8.423 0.087 RESID 15 (W): HA 4.551 4.551 4.753 -0.202 RESID 15 (W): H 8.163 8.163 7.950 0.213 RESID 16 (K): HA 4.142 4.142 4.168 -0.026 RESID 16 (K): H 7.992 7.992 8.118 -0.126 N HA C CA CB H RESID 3 (Q): ----- 0.146 ----- ----- ----- -0.475 RESID 4 (I): ----- 0.131 ----- ----- ----- 0.165 RESID 5 (K): ----- -0.115 ----- ----- ----- 0.614 RESID 6 (I): ----- 0.265 ----- ----- ----- 0.683 RESID 7 (W): ----- 0.587 ----- ----- ----- 0.194 RESID 8 (F): ----- -0.481 ----- ----- ----- 0.575 RESID 9 (Q): ----- -0.335 ----- ----- ----- 0.014 RESID 10 (N): ----- 0.035 ----- ----- ----- 0.094 RESID 11 (R): ----- -0.436 ----- ----- ----- 0.654 RESID 12 (R): ----- -0.564 ----- ----- ----- 0.790 RESID 13 (M): ----- 0.303 ----- ----- ----- 0.406 RESID 14 (K): ----- -0.063 ----- ----- ----- 0.087 RESID 15 (W): ----- -0.202 ----- ----- ----- 0.213 RESID 16 (K): ----- -0.026 ----- ----- ----- -0.126 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 15 Average Difference: 0.044 +/- 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: 0.430 ppm Count: 15 Average Difference: -0.252 +/- 0.361 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.328 0.034 RESID 2 (R): H 8.220 8.220 8.200 0.020 RESID 3 (Q): HA 4.206 4.206 4.065 0.141 RESID 3 (Q): H 8.393 8.393 8.758 -0.365 RESID 4 (I): HA 4.035 4.035 3.903 0.132 RESID 4 (I): H 8.120 8.120 7.951 0.169 RESID 5 (K): HA 4.199 4.199 4.318 -0.119 RESID 5 (K): H 8.281 8.281 7.674 0.607 RESID 6 (I): HA 4.012 4.012 3.673 0.339 RESID 6 (I): H 8.043 8.043 7.399 0.644 RESID 7 (W): HA 4.544 4.544 3.949 0.595 RESID 7 (W): H 8.206 8.206 7.841 0.365 RESID 8 (F): HA 4.366 4.366 4.790 -0.424 RESID 8 (F): H 8.110 8.110 7.481 0.629 RESID 9 (Q): HA 4.043 4.043 4.343 -0.300 RESID 9 (Q): H 8.210 8.210 8.252 -0.042 RESID 10 (N): HA 4.549 4.549 4.489 0.060 RESID 10 (N): H 8.388 8.388 8.211 0.177 RESID 11 (R): HA 4.186 4.186 4.584 -0.398 RESID 11 (R): H 8.167 8.167 7.515 0.652 RESID 12 (R): HA 4.177 4.177 4.789 -0.612 RESID 12 (R): H 8.225 8.225 7.333 0.892 RESID 13 (M): HA 4.479 4.479 4.212 0.267 RESID 13 (M): H 8.330 8.330 7.903 0.427 RESID 14 (K): HA 4.201 4.201 4.246 -0.045 RESID 14 (K): H 8.510 8.510 8.467 0.043 RESID 15 (W): HA 4.551 4.551 4.819 -0.268 RESID 15 (W): H 8.163 8.163 7.985 0.178 RESID 16 (K): HA 4.142 4.142 4.106 0.036 RESID 16 (K): H 7.992 7.992 7.743 0.249 N HA C CA CB H RESID 3 (Q): ----- 0.141 ----- ----- ----- -0.365 RESID 4 (I): ----- 0.132 ----- ----- ----- 0.169 RESID 5 (K): ----- -0.119 ----- ----- ----- 0.607 RESID 6 (I): ----- 0.339 ----- ----- ----- 0.644 RESID 7 (W): ----- 0.595 ----- ----- ----- 0.365 RESID 8 (F): ----- -0.424 ----- ----- ----- 0.629 RESID 9 (Q): ----- -0.300 ----- ----- ----- -0.042 RESID 10 (N): ----- 0.060 ----- ----- ----- 0.177 RESID 11 (R): ----- -0.398 ----- ----- ----- 0.652 RESID 12 (R): ----- -0.612 ----- ----- ----- 0.892 RESID 13 (M): ----- 0.267 ----- ----- ----- 0.427 RESID 14 (K): ----- -0.045 ----- ----- ----- 0.043 RESID 15 (W): ----- -0.268 ----- ----- ----- 0.178 RESID 16 (K): ----- 0.036 ----- ----- ----- 0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 15 Average Difference: 0.038 +/- 0.322 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: 0.448 ppm Count: 15 Average Difference: -0.310 +/- 0.335 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.419 -0.057 RESID 2 (R): H 8.220 8.220 8.179 0.041 RESID 3 (Q): HA 4.206 4.206 4.101 0.105 RESID 3 (Q): H 8.393 8.393 8.858 -0.465 RESID 4 (I): HA 4.035 4.035 3.903 0.132 RESID 4 (I): H 8.120 8.120 7.954 0.166 RESID 5 (K): HA 4.199 4.199 4.300 -0.101 RESID 5 (K): H 8.281 8.281 7.494 0.787 RESID 6 (I): HA 4.012 4.012 3.667 0.345 RESID 6 (I): H 8.043 8.043 7.459 0.584 RESID 7 (W): HA 4.544 4.544 3.955 0.589 RESID 7 (W): H 8.206 8.206 7.886 0.320 RESID 8 (F): HA 4.366 4.366 4.837 -0.471 RESID 8 (F): H 8.110 8.110 7.552 0.558 RESID 9 (Q): HA 4.043 4.043 4.290 -0.247 RESID 9 (Q): H 8.210 8.210 8.292 -0.082 RESID 10 (N): HA 4.549 4.549 4.457 0.092 RESID 10 (N): H 8.388 8.388 8.259 0.129 RESID 11 (R): HA 4.186 4.186 4.457 -0.271 RESID 11 (R): H 8.167 8.167 7.621 0.546 RESID 12 (R): HA 4.177 4.177 4.499 -0.322 RESID 12 (R): H 8.225 8.225 7.452 0.773 RESID 13 (M): HA 4.479 4.479 4.072 0.407 RESID 13 (M): H 8.330 8.330 7.659 0.671 RESID 14 (K): HA 4.201 4.201 4.069 0.132 RESID 14 (K): H 8.510 8.510 8.363 0.147 RESID 15 (W): HA 4.551 4.551 4.838 -0.287 RESID 15 (W): H 8.163 8.163 7.913 0.250 RESID 16 (K): HA 4.142 4.142 4.161 -0.019 RESID 16 (K): H 7.992 7.992 8.099 -0.107 N HA C CA CB H RESID 3 (Q): ----- 0.105 ----- ----- ----- -0.465 RESID 4 (I): ----- 0.132 ----- ----- ----- 0.166 RESID 5 (K): ----- -0.101 ----- ----- ----- 0.787 RESID 6 (I): ----- 0.345 ----- ----- ----- 0.584 RESID 7 (W): ----- 0.589 ----- ----- ----- 0.320 RESID 8 (F): ----- -0.471 ----- ----- ----- 0.558 RESID 9 (Q): ----- -0.247 ----- ----- ----- -0.082 RESID 10 (N): ----- 0.092 ----- ----- ----- 0.129 RESID 11 (R): ----- -0.271 ----- ----- ----- 0.546 RESID 12 (R): ----- -0.322 ----- ----- ----- 0.773 RESID 13 (M): ----- 0.407 ----- ----- ----- 0.671 RESID 14 (K): ----- 0.132 ----- ----- ----- 0.147 RESID 15 (W): ----- -0.287 ----- ----- ----- 0.250 RESID 16 (K): ----- -0.019 ----- ----- ----- -0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 15 Average Difference: -0.002 +/- 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: 0.454 ppm Count: 15 Average Difference: -0.288 +/- 0.363 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.308 0.054 RESID 2 (R): H 8.220 8.220 8.268 -0.049 RESID 3 (Q): HA 4.206 4.206 4.075 0.131 RESID 3 (Q): H 8.393 8.393 8.936 -0.543 RESID 4 (I): HA 4.035 4.035 3.907 0.128 RESID 4 (I): H 8.120 8.120 7.978 0.142 RESID 5 (K): HA 4.199 4.199 4.315 -0.116 RESID 5 (K): H 8.281 8.281 7.667 0.614 RESID 6 (I): HA 4.012 4.012 3.747 0.265 RESID 6 (I): H 8.043 8.043 7.360 0.683 RESID 7 (W): HA 4.544 4.544 3.887 0.657 RESID 7 (W): H 8.206 8.206 7.901 0.305 RESID 8 (F): HA 4.366 4.366 4.747 -0.381 RESID 8 (F): H 8.110 8.110 7.560 0.550 RESID 9 (Q): HA 4.043 4.043 4.359 -0.316 RESID 9 (Q): H 8.210 8.210 8.219 -0.009 RESID 10 (N): HA 4.549 4.549 4.520 0.029 RESID 10 (N): H 8.388 8.388 8.277 0.111 RESID 11 (R): HA 4.186 4.186 4.553 -0.366 RESID 11 (R): H 8.167 8.167 7.623 0.544 RESID 12 (R): HA 4.177 4.177 4.642 -0.465 RESID 12 (R): H 8.225 8.225 7.388 0.837 RESID 13 (M): HA 4.479 4.479 4.159 0.320 RESID 13 (M): H 8.330 8.330 7.861 0.469 RESID 14 (K): HA 4.201 4.201 4.295 -0.094 RESID 14 (K): H 8.510 8.510 8.144 0.366 RESID 15 (W): HA 4.551 4.551 4.772 -0.221 RESID 15 (W): H 8.163 8.163 7.926 0.237 RESID 16 (K): HA 4.142 4.142 4.150 -0.008 RESID 16 (K): H 7.992 7.992 7.973 0.019 N HA C CA CB H RESID 3 (Q): ----- 0.131 ----- ----- ----- -0.543 RESID 4 (I): ----- 0.128 ----- ----- ----- 0.142 RESID 5 (K): ----- -0.116 ----- ----- ----- 0.614 RESID 6 (I): ----- 0.265 ----- ----- ----- 0.683 RESID 7 (W): ----- 0.657 ----- ----- ----- 0.305 RESID 8 (F): ----- -0.381 ----- ----- ----- 0.550 RESID 9 (Q): ----- -0.316 ----- ----- ----- -0.009 RESID 10 (N): ----- 0.029 ----- ----- ----- 0.111 RESID 11 (R): ----- -0.366 ----- ----- ----- 0.544 RESID 12 (R): ----- -0.465 ----- ----- ----- 0.837 RESID 13 (M): ----- 0.320 ----- ----- ----- 0.469 RESID 14 (K): ----- -0.094 ----- ----- ----- 0.366 RESID 15 (W): ----- -0.221 ----- ----- ----- 0.237 RESID 16 (K): ----- -0.008 ----- ----- ----- 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: 0.295 ppm Count: 15 Average Difference: 0.026 +/- 0.305 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: 0.445 ppm Count: 15 Average Difference: -0.285 +/- 0.354 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.316 0.046 RESID 2 (R): H 8.220 8.220 8.213 0.007 RESID 3 (Q): HA 4.206 4.206 4.076 0.130 RESID 3 (Q): H 8.393 8.393 8.890 -0.497 RESID 4 (I): HA 4.035 4.035 3.965 0.070 RESID 4 (I): H 8.120 8.120 7.966 0.154 RESID 5 (K): HA 4.199 4.199 4.313 -0.114 RESID 5 (K): H 8.281 8.281 7.663 0.618 RESID 6 (I): HA 4.012 4.012 3.669 0.343 RESID 6 (I): H 8.043 8.043 7.402 0.641 RESID 7 (W): HA 4.544 4.544 3.954 0.590 RESID 7 (W): H 8.206 8.206 8.020 0.186 RESID 8 (F): HA 4.366 4.366 4.816 -0.450 RESID 8 (F): H 8.110 8.110 7.488 0.622 RESID 9 (Q): HA 4.043 4.043 4.292 -0.249 RESID 9 (Q): H 8.210 8.210 8.273 -0.063 RESID 10 (N): HA 4.549 4.549 4.454 0.095 RESID 10 (N): H 8.388 8.388 8.229 0.159 RESID 11 (R): HA 4.186 4.186 4.512 -0.326 RESID 11 (R): H 8.167 8.167 7.445 0.722 RESID 12 (R): HA 4.177 4.177 4.517 -0.340 RESID 12 (R): H 8.225 8.225 7.493 0.732 RESID 13 (M): HA 4.479 4.479 4.142 0.337 RESID 13 (M): H 8.330 8.330 7.950 0.380 RESID 14 (K): HA 4.201 4.201 4.118 0.083 RESID 14 (K): H 8.510 8.510 8.301 0.209 RESID 15 (W): HA 4.551 4.551 4.801 -0.250 RESID 15 (W): H 8.163 8.163 7.761 0.403 RESID 16 (K): HA 4.142 4.142 4.455 -0.313 RESID 16 (K): H 7.992 7.992 7.824 0.168 N HA C CA CB H RESID 3 (Q): ----- 0.130 ----- ----- ----- -0.497 RESID 4 (I): ----- 0.070 ----- ----- ----- 0.154 RESID 5 (K): ----- -0.114 ----- ----- ----- 0.618 RESID 6 (I): ----- 0.343 ----- ----- ----- 0.641 RESID 7 (W): ----- 0.590 ----- ----- ----- 0.186 RESID 8 (F): ----- -0.450 ----- ----- ----- 0.622 RESID 9 (Q): ----- -0.249 ----- ----- ----- -0.063 RESID 10 (N): ----- 0.095 ----- ----- ----- 0.159 RESID 11 (R): ----- -0.326 ----- ----- ----- 0.722 RESID 12 (R): ----- -0.340 ----- ----- ----- 0.732 RESID 13 (M): ----- 0.337 ----- ----- ----- 0.380 RESID 14 (K): ----- 0.083 ----- ----- ----- 0.209 RESID 15 (W): ----- -0.250 ----- ----- ----- 0.403 RESID 16 (K): ----- -0.313 ----- ----- ----- 0.168 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 15 Average Difference: 0.023 +/- 0.301 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: 0.443 ppm Count: 15 Average Difference: -0.296 +/- 0.342 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.424 -0.062 RESID 2 (R): H 8.220 8.220 8.167 0.053 RESID 3 (Q): HA 4.206 4.206 4.104 0.102 RESID 3 (Q): H 8.393 8.393 8.860 -0.467 RESID 4 (I): HA 4.035 4.035 3.895 0.140 RESID 4 (I): H 8.120 8.120 7.947 0.173 RESID 5 (K): HA 4.199 4.199 4.281 -0.082 RESID 5 (K): H 8.281 8.281 7.473 0.808 RESID 6 (I): HA 4.012 4.012 3.641 0.371 RESID 6 (I): H 8.043 8.043 7.435 0.608 RESID 7 (W): HA 4.544 4.544 4.000 0.544 RESID 7 (W): H 8.206 8.206 7.794 0.412 RESID 8 (F): HA 4.366 4.366 4.823 -0.457 RESID 8 (F): H 8.110 8.110 7.542 0.568 RESID 9 (Q): HA 4.043 4.043 4.259 -0.216 RESID 9 (Q): H 8.210 8.210 8.399 -0.189 RESID 10 (N): HA 4.549 4.549 4.454 0.095 RESID 10 (N): H 8.388 8.388 8.373 0.015 RESID 11 (R): HA 4.186 4.186 4.363 -0.177 RESID 11 (R): H 8.167 8.167 7.661 0.506 RESID 12 (R): HA 4.177 4.177 4.839 -0.662 RESID 12 (R): H 8.225 8.225 8.128 0.097 RESID 13 (M): HA 4.479 4.479 4.186 0.293 RESID 13 (M): H 8.330 8.330 7.541 0.789 RESID 14 (K): HA 4.201 4.201 4.087 0.114 RESID 14 (K): H 8.510 8.510 7.748 0.762 RESID 15 (W): HA 4.551 4.551 4.411 0.140 RESID 15 (W): H 8.163 8.163 8.071 0.092 RESID 16 (K): HA 4.142 4.142 4.348 -0.206 RESID 16 (K): H 7.992 7.992 7.673 0.319 N HA C CA CB H RESID 3 (Q): ----- 0.102 ----- ----- ----- -0.467 RESID 4 (I): ----- 0.140 ----- ----- ----- 0.173 RESID 5 (K): ----- -0.082 ----- ----- ----- 0.808 RESID 6 (I): ----- 0.371 ----- ----- ----- 0.608 RESID 7 (W): ----- 0.544 ----- ----- ----- 0.412 RESID 8 (F): ----- -0.457 ----- ----- ----- 0.568 RESID 9 (Q): ----- -0.216 ----- ----- ----- -0.189 RESID 10 (N): ----- 0.095 ----- ----- ----- 0.015 RESID 11 (R): ----- -0.177 ----- ----- ----- 0.506 RESID 12 (R): ----- -0.662 ----- ----- ----- 0.097 RESID 13 (M): ----- 0.293 ----- ----- ----- 0.789 RESID 14 (K): ----- 0.114 ----- ----- ----- 0.762 RESID 15 (W): ----- 0.140 ----- ----- ----- 0.092 RESID 16 (K): ----- -0.206 ----- ----- ----- 0.319 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: 15 Average Difference: 0.004 +/- 0.313 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: 0.475 ppm Count: 15 Average Difference: -0.303 +/- 0.378 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.318 0.044 RESID 2 (R): H 8.220 8.220 8.201 0.019 RESID 3 (Q): HA 4.206 4.206 4.112 0.094 RESID 3 (Q): H 8.393 8.393 8.885 -0.492 RESID 4 (I): HA 4.035 4.035 3.937 0.098 RESID 4 (I): H 8.120 8.120 8.005 0.115 RESID 5 (K): HA 4.199 4.199 4.357 -0.158 RESID 5 (K): H 8.281 8.281 7.626 0.655 RESID 6 (I): HA 4.012 4.012 3.764 0.248 RESID 6 (I): H 8.043 8.043 7.355 0.688 RESID 7 (W): HA 4.544 4.544 3.952 0.592 RESID 7 (W): H 8.206 8.206 7.870 0.336 RESID 8 (F): HA 4.366 4.366 4.834 -0.468 RESID 8 (F): H 8.110 8.110 7.544 0.566 RESID 9 (Q): HA 4.043 4.043 4.366 -0.323 RESID 9 (Q): H 8.210 8.210 8.384 -0.174 RESID 10 (N): HA 4.549 4.549 4.500 0.049 RESID 10 (N): H 8.388 8.388 8.356 0.032 RESID 11 (R): HA 4.186 4.186 4.348 -0.162 RESID 11 (R): H 8.167 8.167 7.703 0.464 RESID 12 (R): HA 4.177 4.177 4.783 -0.606 RESID 12 (R): H 8.225 8.225 7.566 0.659 RESID 13 (M): HA 4.479 4.479 4.214 0.265 RESID 13 (M): H 8.330 8.330 8.129 0.201 RESID 14 (K): HA 4.201 4.201 4.109 0.092 RESID 14 (K): H 8.510 8.510 8.147 0.363 RESID 15 (W): HA 4.551 4.551 4.767 -0.216 RESID 15 (W): H 8.163 8.163 8.023 0.140 RESID 16 (K): HA 4.142 4.142 4.176 -0.034 RESID 16 (K): H 7.992 7.992 7.632 0.360 N HA C CA CB H RESID 3 (Q): ----- 0.094 ----- ----- ----- -0.492 RESID 4 (I): ----- 0.098 ----- ----- ----- 0.115 RESID 5 (K): ----- -0.158 ----- ----- ----- 0.655 RESID 6 (I): ----- 0.248 ----- ----- ----- 0.688 RESID 7 (W): ----- 0.592 ----- ----- ----- 0.336 RESID 8 (F): ----- -0.468 ----- ----- ----- 0.566 RESID 9 (Q): ----- -0.323 ----- ----- ----- -0.174 RESID 10 (N): ----- 0.049 ----- ----- ----- 0.032 RESID 11 (R): ----- -0.162 ----- ----- ----- 0.464 RESID 12 (R): ----- -0.606 ----- ----- ----- 0.659 RESID 13 (M): ----- 0.265 ----- ----- ----- 0.201 RESID 14 (K): ----- 0.092 ----- ----- ----- 0.363 RESID 15 (W): ----- -0.216 ----- ----- ----- 0.140 RESID 16 (K): ----- -0.034 ----- ----- ----- 0.360 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 15 Average Difference: 0.032 +/- 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: 0.416 ppm Count: 15 Average Difference: -0.262 +/- 0.334 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.313 0.049 RESID 2 (R): H 8.220 8.220 8.285 -0.065 RESID 3 (Q): HA 4.206 4.206 4.074 0.132 RESID 3 (Q): H 8.393 8.393 8.906 -0.513 RESID 4 (I): HA 4.035 4.035 3.897 0.138 RESID 4 (I): H 8.120 8.120 7.963 0.157 RESID 5 (K): HA 4.199 4.199 4.292 -0.093 RESID 5 (K): H 8.281 8.281 7.630 0.651 RESID 6 (I): HA 4.012 4.012 3.741 0.271 RESID 6 (I): H 8.043 8.043 7.403 0.640 RESID 7 (W): HA 4.544 4.544 3.923 0.621 RESID 7 (W): H 8.206 8.206 7.843 0.363 RESID 8 (F): HA 4.366 4.366 4.803 -0.437 RESID 8 (F): H 8.110 8.110 7.485 0.625 RESID 9 (Q): HA 4.043 4.043 4.380 -0.337 RESID 9 (Q): H 8.210 8.210 8.321 -0.111 RESID 10 (N): HA 4.549 4.549 4.527 0.022 RESID 10 (N): H 8.388 8.388 8.282 0.106 RESID 11 (R): HA 4.186 4.186 4.548 -0.362 RESID 11 (R): H 8.167 8.167 7.497 0.670 RESID 12 (R): HA 4.177 4.177 4.487 -0.310 RESID 12 (R): H 8.225 8.225 7.409 0.816 RESID 13 (M): HA 4.479 4.479 4.258 0.221 RESID 13 (M): H 8.330 8.330 8.068 0.262 RESID 14 (K): HA 4.201 4.201 4.089 0.112 RESID 14 (K): H 8.510 8.510 8.062 0.448 RESID 15 (W): HA 4.551 4.551 4.520 0.031 RESID 15 (W): H 8.163 8.163 7.619 0.544 RESID 16 (K): HA 4.142 4.142 4.572 -0.430 RESID 16 (K): H 7.992 7.992 7.385 0.607 N HA C CA CB H RESID 3 (Q): ----- 0.132 ----- ----- ----- -0.513 RESID 4 (I): ----- 0.138 ----- ----- ----- 0.157 RESID 5 (K): ----- -0.093 ----- ----- ----- 0.651 RESID 6 (I): ----- 0.271 ----- ----- ----- 0.640 RESID 7 (W): ----- 0.621 ----- ----- ----- 0.363 RESID 8 (F): ----- -0.437 ----- ----- ----- 0.625 RESID 9 (Q): ----- -0.337 ----- ----- ----- -0.111 RESID 10 (N): ----- 0.022 ----- ----- ----- 0.106 RESID 11 (R): ----- -0.362 ----- ----- ----- 0.670 RESID 12 (R): ----- -0.310 ----- ----- ----- 0.816 RESID 13 (M): ----- 0.221 ----- ----- ----- 0.262 RESID 14 (K): ----- 0.112 ----- ----- ----- 0.448 RESID 15 (W): ----- 0.031 ----- ----- ----- 0.544 RESID 16 (K): ----- -0.430 ----- ----- ----- 0.607 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: 15 Average Difference: 0.025 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 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: 0.498 ppm Count: 15 Average Difference: -0.347 +/- 0.370 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.392 -0.030 RESID 2 (R): H 8.220 8.220 8.183 0.037 RESID 3 (Q): HA 4.206 4.206 4.133 0.073 RESID 3 (Q): H 8.393 8.393 8.832 -0.439 RESID 4 (I): HA 4.035 4.035 3.900 0.135 RESID 4 (I): H 8.120 8.120 7.954 0.166 RESID 5 (K): HA 4.199 4.199 4.288 -0.089 RESID 5 (K): H 8.281 8.281 7.489 0.792 RESID 6 (I): HA 4.012 4.012 3.659 0.353 RESID 6 (I): H 8.043 8.043 7.449 0.594 RESID 7 (W): HA 4.544 4.544 3.934 0.610 RESID 7 (W): H 8.206 8.206 7.722 0.484 RESID 8 (F): HA 4.366 4.366 4.762 -0.396 RESID 8 (F): H 8.110 8.110 7.470 0.640 RESID 9 (Q): HA 4.043 4.043 4.332 -0.289 RESID 9 (Q): H 8.210 8.210 8.495 -0.285 RESID 10 (N): HA 4.549 4.549 4.488 0.061 RESID 10 (N): H 8.388 8.388 8.448 -0.060 RESID 11 (R): HA 4.186 4.186 4.553 -0.367 RESID 11 (R): H 8.167 8.167 7.742 0.425 RESID 12 (R): HA 4.177 4.177 4.610 -0.433 RESID 12 (R): H 8.225 8.225 7.364 0.861 RESID 13 (M): HA 4.479 4.479 4.195 0.284 RESID 13 (M): H 8.330 8.330 8.499 -0.169 RESID 14 (K): HA 4.201 4.201 4.340 -0.139 RESID 14 (K): H 8.510 8.510 7.813 0.697 RESID 15 (W): HA 4.551 4.551 4.539 0.012 RESID 15 (W): H 8.163 8.163 7.528 0.635 RESID 16 (K): HA 4.142 4.142 4.351 -0.209 RESID 16 (K): H 7.992 7.992 8.155 -0.163 N HA C CA CB H RESID 3 (Q): ----- 0.073 ----- ----- ----- -0.439 RESID 4 (I): ----- 0.135 ----- ----- ----- 0.166 RESID 5 (K): ----- -0.089 ----- ----- ----- 0.792 RESID 6 (I): ----- 0.353 ----- ----- ----- 0.594 RESID 7 (W): ----- 0.610 ----- ----- ----- 0.484 RESID 8 (F): ----- -0.396 ----- ----- ----- 0.640 RESID 9 (Q): ----- -0.289 ----- ----- ----- -0.285 RESID 10 (N): ----- 0.061 ----- ----- ----- -0.060 RESID 11 (R): ----- -0.367 ----- ----- ----- 0.425 RESID 12 (R): ----- -0.433 ----- ----- ----- 0.861 RESID 13 (M): ----- 0.284 ----- ----- ----- -0.169 RESID 14 (K): ----- -0.139 ----- ----- ----- 0.697 RESID 15 (W): ----- 0.012 ----- ----- ----- 0.635 RESID 16 (K): ----- -0.209 ----- ----- ----- -0.163 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 15 Average Difference: 0.028 +/- 0.296 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: 0.503 ppm Count: 15 Average Difference: -0.281 +/- 0.432 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.313 0.049 RESID 2 (R): H 8.220 8.220 8.246 -0.026 RESID 3 (Q): HA 4.206 4.206 4.105 0.101 RESID 3 (Q): H 8.393 8.393 8.710 -0.317 RESID 4 (I): HA 4.035 4.035 3.909 0.126 RESID 4 (I): H 8.120 8.120 7.934 0.186 RESID 5 (K): HA 4.199 4.199 4.296 -0.097 RESID 5 (K): H 8.281 8.281 7.510 0.771 RESID 6 (I): HA 4.012 4.012 3.736 0.276 RESID 6 (I): H 8.043 8.043 7.404 0.639 RESID 7 (W): HA 4.544 4.544 3.947 0.597 RESID 7 (W): H 8.206 8.206 7.840 0.366 RESID 8 (F): HA 4.366 4.366 4.832 -0.466 RESID 8 (F): H 8.110 8.110 7.591 0.519 RESID 9 (Q): HA 4.043 4.043 4.402 -0.359 RESID 9 (Q): H 8.210 8.210 8.464 -0.254 RESID 10 (N): HA 4.549 4.549 4.504 0.045 RESID 10 (N): H 8.388 8.388 8.382 0.006 RESID 11 (R): HA 4.186 4.186 4.541 -0.355 RESID 11 (R): H 8.167 8.167 7.550 0.618 RESID 12 (R): HA 4.177 4.177 4.606 -0.429 RESID 12 (R): H 8.225 8.225 7.933 0.292 RESID 13 (M): HA 4.479 4.479 4.293 0.186 RESID 13 (M): H 8.330 8.330 7.880 0.450 RESID 14 (K): HA 4.201 4.201 4.320 -0.119 RESID 14 (K): H 8.510 8.510 8.175 0.335 RESID 15 (W): HA 4.551 4.551 4.732 -0.181 RESID 15 (W): H 8.163 8.163 8.131 0.032 RESID 16 (K): HA 4.142 4.142 4.110 0.032 RESID 16 (K): H 7.992 7.992 8.018 -0.026 N HA C CA CB H RESID 3 (Q): ----- 0.101 ----- ----- ----- -0.317 RESID 4 (I): ----- 0.126 ----- ----- ----- 0.186 RESID 5 (K): ----- -0.097 ----- ----- ----- 0.771 RESID 6 (I): ----- 0.276 ----- ----- ----- 0.639 RESID 7 (W): ----- 0.597 ----- ----- ----- 0.366 RESID 8 (F): ----- -0.466 ----- ----- ----- 0.519 RESID 9 (Q): ----- -0.359 ----- ----- ----- -0.254 RESID 10 (N): ----- 0.045 ----- ----- ----- 0.006 RESID 11 (R): ----- -0.355 ----- ----- ----- 0.618 RESID 12 (R): ----- -0.429 ----- ----- ----- 0.292 RESID 13 (M): ----- 0.186 ----- ----- ----- 0.450 RESID 14 (K): ----- -0.119 ----- ----- ----- 0.335 RESID 15 (W): ----- -0.181 ----- ----- ----- 0.032 RESID 16 (K): ----- 0.032 ----- ----- ----- -0.026 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 15 Average Difference: 0.040 +/- 0.291 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: 0.399 ppm Count: 15 Average Difference: -0.239 +/- 0.331 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.362 4.362 4.387 -0.025 RESID 2 (R): H 8.220 8.220 8.234 -0.014 RESID 3 (Q): HA 4.206 4.206 4.110 0.096 RESID 3 (Q): H 8.393 8.393 8.845 -0.452 RESID 4 (I): HA 4.035 4.035 3.900 0.135 RESID 4 (I): H 8.120 8.120 7.953 0.167 RESID 5 (K): HA 4.199 4.199 4.313 -0.114 RESID 5 (K): H 8.281 8.281 7.515 0.766 RESID 6 (I): HA 4.012 4.012 3.661 0.351 RESID 6 (I): H 8.043 8.043 7.418 0.625 RESID 7 (W): HA 4.544 4.544 3.908 0.636 RESID 7 (W): H 8.206 8.206 7.663 0.543 RESID 8 (F): HA 4.366 4.366 4.783 -0.417 RESID 8 (F): H 8.110 8.110 7.546 0.564 RESID 9 (Q): HA 4.043 4.043 4.360 -0.317 RESID 9 (Q): H 8.210 8.210 8.399 -0.189 RESID 10 (N): HA 4.549 4.549 4.485 0.064 RESID 10 (N): H 8.388 8.388 8.309 0.079 RESID 11 (R): HA 4.186 4.186 4.568 -0.382 RESID 11 (R): H 8.167 8.167 7.484 0.683 RESID 12 (R): HA 4.177 4.177 4.726 -0.549 RESID 12 (R): H 8.225 8.225 7.865 0.360 RESID 13 (M): HA 4.479 4.479 4.289 0.190 RESID 13 (M): H 8.330 8.330 7.666 0.664 RESID 14 (K): HA 4.201 4.201 4.297 -0.096 RESID 14 (K): H 8.510 8.510 8.050 0.460 RESID 15 (W): HA 4.551 4.551 4.768 -0.217 RESID 15 (W): H 8.163 8.163 8.278 -0.115 RESID 16 (K): HA 4.142 4.142 4.516 -0.374 RESID 16 (K): H 7.992 7.992 7.890 0.102 N HA C CA CB H RESID 3 (Q): ----- 0.096 ----- ----- ----- -0.452 RESID 4 (I): ----- 0.135 ----- ----- ----- 0.167 RESID 5 (K): ----- -0.114 ----- ----- ----- 0.766 RESID 6 (I): ----- 0.351 ----- ----- ----- 0.625 RESID 7 (W): ----- 0.636 ----- ----- ----- 0.543 RESID 8 (F): ----- -0.417 ----- ----- ----- 0.564 RESID 9 (Q): ----- -0.317 ----- ----- ----- -0.189 RESID 10 (N): ----- 0.064 ----- ----- ----- 0.079 RESID 11 (R): ----- -0.382 ----- ----- ----- 0.683 RESID 12 (R): ----- -0.549 ----- ----- ----- 0.360 RESID 13 (M): ----- 0.190 ----- ----- ----- 0.664 RESID 14 (K): ----- -0.096 ----- ----- ----- 0.460 RESID 15 (W): ----- -0.217 ----- ----- ----- -0.115 RESID 16 (K): ----- -0.374 ----- ----- ----- 0.102 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 15 Average Difference: 0.068 +/- 0.323 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: 15 Average Difference: -0.283 +/- 0.372 ppm