For BMRB entry 25911: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.846 -0.012 RESID 2 (A): H 8.667 8.667 8.658 0.009 RESID 3 (R): HA 4.145 4.145 4.123 0.022 RESID 3 (R): H 8.096 8.096 8.328 -0.232 RESID 4 (G): H 8.285 8.285 8.310 -0.025 RESID 5 (W): HA 4.593 4.593 4.491 0.102 RESID 5 (W): H 7.989 7.989 7.876 0.113 RESID 6 (K): HA 4.130 4.130 4.502 -0.372 RESID 6 (K): H 8.021 8.021 7.576 0.445 RESID 7 (R): HA 4.354 4.354 4.175 0.179 RESID 7 (R): H 8.257 8.257 8.338 -0.081 RESID 8 (K): HA 4.256 4.256 4.452 -0.196 RESID 8 (K): H 8.207 8.207 7.681 0.526 RESID 9 (C): HA 4.787 4.787 4.914 -0.127 RESID 9 (C): H 8.366 8.366 7.988 0.378 RESID 11 (L): HA 4.260 4.260 4.001 0.259 RESID 11 (L): H 8.206 8.206 7.924 0.282 RESID 12 (F): HA 4.622 4.622 4.692 -0.070 RESID 12 (F): H 8.184 8.184 7.274 0.910 RESID 13 (G): H 8.330 8.330 7.269 1.061 RESID 14 (K): HA 4.292 4.292 3.990 0.302 RESID 14 (K): H 8.542 8.542 8.040 0.502 RESID 15 (G): H 8.515 8.515 7.865 0.650 N HA C CA CB H RESID 3 (R): ----- 0.022 ----- ----- ----- -0.232 RESID 4 (G): ----- ----- ----- ----- ----- -0.025 RESID 5 (W): ----- 0.102 ----- ----- ----- 0.113 RESID 6 (K): ----- -0.372 ----- ----- ----- 0.445 RESID 7 (R): ----- 0.179 ----- ----- ----- -0.081 RESID 8 (K): ----- -0.196 ----- ----- ----- 0.526 RESID 9 (C): ----- -0.127 ----- ----- ----- 0.378 RESID 11 (L): ----- 0.259 ----- ----- ----- 0.282 RESID 12 (F): ----- -0.070 ----- ----- ----- 0.910 RESID 13 (G): ----- ----- ----- ----- ----- 1.061 RESID 14 (K): ----- 0.302 ----- ----- ----- 0.502 RESID 15 (G): ----- ----- ----- ----- ----- 0.650 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 16 Average Difference: -0.016 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.512 ppm Count: 13 Average Difference: -0.349 +/- 0.389 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.523 0.311 RESID 2 (A): H 8.667 8.667 8.393 0.274 RESID 3 (R): HA 4.145 4.145 4.150 -0.005 RESID 3 (R): H 8.096 8.096 7.664 0.432 RESID 4 (G): H 8.285 8.285 8.205 0.080 RESID 5 (W): HA 4.593 4.593 4.387 0.206 RESID 5 (W): H 7.989 7.989 7.889 0.100 RESID 6 (K): HA 4.130 4.130 4.615 -0.485 RESID 6 (K): H 8.021 8.021 7.877 0.144 RESID 7 (R): HA 4.354 4.354 4.194 0.160 RESID 7 (R): H 8.257 8.257 8.382 -0.125 RESID 8 (K): HA 4.256 4.256 4.518 -0.262 RESID 8 (K): H 8.207 8.207 7.736 0.471 RESID 9 (C): HA 4.787 4.787 5.007 -0.220 RESID 9 (C): H 8.366 8.366 7.793 0.573 RESID 11 (L): HA 4.260 4.260 4.309 -0.049 RESID 11 (L): H 8.206 8.206 7.993 0.213 RESID 12 (F): HA 4.622 4.622 4.651 -0.029 RESID 12 (F): H 8.184 8.184 7.400 0.784 RESID 13 (G): H 8.330 8.330 7.492 0.838 RESID 14 (K): HA 4.292 4.292 4.329 -0.037 RESID 14 (K): H 8.542 8.542 7.502 1.040 RESID 15 (G): H 8.515 8.515 8.081 0.434 N HA C CA CB H RESID 3 (R): ----- -0.005 ----- ----- ----- 0.432 RESID 4 (G): ----- ----- ----- ----- ----- 0.080 RESID 5 (W): ----- 0.206 ----- ----- ----- 0.100 RESID 6 (K): ----- -0.485 ----- ----- ----- 0.144 RESID 7 (R): ----- 0.160 ----- ----- ----- -0.125 RESID 8 (K): ----- -0.262 ----- ----- ----- 0.471 RESID 9 (C): ----- -0.220 ----- ----- ----- 0.573 RESID 11 (L): ----- -0.049 ----- ----- ----- 0.213 RESID 12 (F): ----- -0.029 ----- ----- ----- 0.784 RESID 13 (G): ----- ----- ----- ----- ----- 0.838 RESID 14 (K): ----- -0.037 ----- ----- ----- 1.040 RESID 15 (G): ----- ----- ----- ----- ----- 0.434 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 16 Average Difference: 0.065 +/- 0.254 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: 13 Average Difference: -0.404 +/- 0.338 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.674 0.160 RESID 2 (A): H 8.667 8.667 8.297 0.370 RESID 3 (R): HA 4.145 4.145 4.344 -0.199 RESID 3 (R): H 8.096 8.096 8.067 0.029 RESID 4 (G): H 8.285 8.285 8.493 -0.208 RESID 5 (W): HA 4.593 4.593 4.621 -0.028 RESID 5 (W): H 7.989 7.989 7.846 0.143 RESID 6 (K): HA 4.130 4.130 4.383 -0.253 RESID 6 (K): H 8.021 8.021 8.181 -0.160 RESID 7 (R): HA 4.354 4.354 4.132 0.222 RESID 7 (R): H 8.257 8.257 8.483 -0.226 RESID 8 (K): HA 4.256 4.256 4.398 -0.142 RESID 8 (K): H 8.207 8.207 7.683 0.524 RESID 9 (C): HA 4.787 4.787 4.881 -0.094 RESID 9 (C): H 8.366 8.366 7.929 0.437 RESID 11 (L): HA 4.260 4.260 4.187 0.073 RESID 11 (L): H 8.206 8.206 8.012 0.194 RESID 12 (F): HA 4.622 4.622 4.798 -0.176 RESID 12 (F): H 8.184 8.184 7.501 0.683 RESID 13 (G): H 8.330 8.330 7.951 0.379 RESID 14 (K): HA 4.292 4.292 4.587 -0.295 RESID 14 (K): H 8.542 8.542 7.794 0.748 RESID 15 (G): H 8.515 8.515 8.346 0.169 N HA C CA CB H RESID 3 (R): ----- -0.199 ----- ----- ----- 0.029 RESID 4 (G): ----- ----- ----- ----- ----- -0.208 RESID 5 (W): ----- -0.028 ----- ----- ----- 0.143 RESID 6 (K): ----- -0.253 ----- ----- ----- -0.160 RESID 7 (R): ----- 0.222 ----- ----- ----- -0.226 RESID 8 (K): ----- -0.142 ----- ----- ----- 0.524 RESID 9 (C): ----- -0.094 ----- ----- ----- 0.437 RESID 11 (L): ----- 0.073 ----- ----- ----- 0.194 RESID 12 (F): ----- -0.176 ----- ----- ----- 0.683 RESID 13 (G): ----- ----- ----- ----- ----- 0.379 RESID 14 (K): ----- -0.295 ----- ----- ----- 0.748 RESID 15 (G): ----- ----- ----- ----- ----- 0.169 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.221 ppm Count: 16 Average Difference: 0.110 +/- 0.198 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: 0.390 ppm Count: 13 Average Difference: -0.237 +/- 0.323 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.609 0.225 RESID 2 (A): H 8.667 8.667 8.167 0.500 RESID 3 (R): HA 4.145 4.145 4.222 -0.077 RESID 3 (R): H 8.096 8.096 8.103 -0.007 RESID 4 (G): H 8.285 8.285 8.408 -0.123 RESID 5 (W): HA 4.593 4.593 4.823 -0.230 RESID 5 (W): H 7.989 7.989 7.617 0.372 RESID 6 (K): HA 4.130 4.130 4.403 -0.273 RESID 6 (K): H 8.021 8.021 7.756 0.265 RESID 7 (R): HA 4.354 4.354 4.162 0.192 RESID 7 (R): H 8.257 8.257 8.488 -0.231 RESID 8 (K): HA 4.256 4.256 4.319 -0.063 RESID 8 (K): H 8.207 8.207 7.613 0.594 RESID 9 (C): HA 4.787 4.787 4.861 -0.074 RESID 9 (C): H 8.366 8.366 7.909 0.457 RESID 11 (L): HA 4.260 4.260 4.183 0.077 RESID 11 (L): H 8.206 8.206 7.951 0.255 RESID 12 (F): HA 4.622 4.622 4.722 -0.100 RESID 12 (F): H 8.184 8.184 7.401 0.783 RESID 13 (G): H 8.330 8.330 7.531 0.799 RESID 14 (K): HA 4.292 4.292 4.618 -0.326 RESID 14 (K): H 8.542 8.542 8.063 0.479 RESID 15 (G): H 8.515 8.515 7.984 0.531 N HA C CA CB H RESID 3 (R): ----- -0.077 ----- ----- ----- -0.007 RESID 4 (G): ----- ----- ----- ----- ----- -0.123 RESID 5 (W): ----- -0.230 ----- ----- ----- 0.372 RESID 6 (K): ----- -0.273 ----- ----- ----- 0.265 RESID 7 (R): ----- 0.192 ----- ----- ----- -0.231 RESID 8 (K): ----- -0.063 ----- ----- ----- 0.594 RESID 9 (C): ----- -0.074 ----- ----- ----- 0.457 RESID 11 (L): ----- 0.077 ----- ----- ----- 0.255 RESID 12 (F): ----- -0.100 ----- ----- ----- 0.783 RESID 13 (G): ----- ----- ----- ----- ----- 0.799 RESID 14 (K): ----- -0.326 ----- ----- ----- 0.479 RESID 15 (G): ----- ----- ----- ----- ----- 0.531 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: 16 Average Difference: 0.177 +/- 0.232 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 13 Average Difference: -0.360 +/- 0.321 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.737 0.097 RESID 2 (A): H 8.667 8.667 8.209 0.458 RESID 3 (R): HA 4.145 4.145 4.366 -0.221 RESID 3 (R): H 8.096 8.096 7.987 0.109 RESID 4 (G): H 8.285 8.285 8.277 0.008 RESID 5 (W): HA 4.593 4.593 4.867 -0.274 RESID 5 (W): H 7.989 7.989 7.260 0.729 RESID 6 (K): HA 4.130 4.130 4.305 -0.175 RESID 6 (K): H 8.021 8.021 7.494 0.527 RESID 7 (R): HA 4.354 4.354 4.466 -0.112 RESID 7 (R): H 8.257 8.257 8.182 0.075 RESID 8 (K): HA 4.256 4.256 4.274 -0.018 RESID 8 (K): H 8.207 8.207 8.538 -0.331 RESID 9 (C): HA 4.787 4.787 4.952 -0.165 RESID 9 (C): H 8.366 8.366 8.468 -0.102 RESID 11 (L): HA 4.260 4.260 4.107 0.153 RESID 11 (L): H 8.206 8.206 7.764 0.442 RESID 12 (F): HA 4.622 4.622 4.759 -0.137 RESID 12 (F): H 8.184 8.184 7.622 0.562 RESID 13 (G): H 8.330 8.330 8.264 0.066 RESID 14 (K): HA 4.292 4.292 4.078 0.214 RESID 14 (K): H 8.542 8.542 7.666 0.876 RESID 15 (G): H 8.515 8.515 8.428 0.087 N HA C CA CB H RESID 3 (R): ----- -0.221 ----- ----- ----- 0.109 RESID 4 (G): ----- ----- ----- ----- ----- 0.008 RESID 5 (W): ----- -0.274 ----- ----- ----- 0.729 RESID 6 (K): ----- -0.175 ----- ----- ----- 0.527 RESID 7 (R): ----- -0.112 ----- ----- ----- 0.075 RESID 8 (K): ----- -0.018 ----- ----- ----- -0.331 RESID 9 (C): ----- -0.165 ----- ----- ----- -0.102 RESID 11 (L): ----- 0.153 ----- ----- ----- 0.442 RESID 12 (F): ----- -0.137 ----- ----- ----- 0.562 RESID 13 (G): ----- ----- ----- ----- ----- 0.066 RESID 14 (K): ----- 0.214 ----- ----- ----- 0.876 RESID 15 (G): ----- ----- ----- ----- ----- 0.087 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 16 Average Difference: 0.016 +/- 0.201 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: 0.434 ppm Count: 13 Average Difference: -0.270 +/- 0.354 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.579 0.255 RESID 2 (A): H 8.667 8.667 8.485 0.182 RESID 3 (R): HA 4.145 4.145 4.085 0.060 RESID 3 (R): H 8.096 8.096 7.605 0.491 RESID 4 (G): H 8.285 8.285 8.052 0.233 RESID 5 (W): HA 4.593 4.593 4.543 0.050 RESID 5 (W): H 7.989 7.989 7.651 0.338 RESID 6 (K): HA 4.130 4.130 4.627 -0.497 RESID 6 (K): H 8.021 8.021 8.028 -0.007 RESID 7 (R): HA 4.354 4.354 4.176 0.178 RESID 7 (R): H 8.257 8.257 8.590 -0.333 RESID 8 (K): HA 4.256 4.256 4.428 -0.172 RESID 8 (K): H 8.207 8.207 8.158 0.049 RESID 9 (C): HA 4.787 4.787 5.079 -0.292 RESID 9 (C): H 8.366 8.366 8.102 0.264 RESID 11 (L): HA 4.260 4.260 4.122 0.138 RESID 11 (L): H 8.206 8.206 7.801 0.405 RESID 12 (F): HA 4.622 4.622 4.678 -0.056 RESID 12 (F): H 8.184 8.184 7.732 0.452 RESID 13 (G): H 8.330 8.330 7.836 0.494 RESID 14 (K): HA 4.292 4.292 3.951 0.341 RESID 14 (K): H 8.542 8.542 7.779 0.763 RESID 15 (G): H 8.515 8.515 7.685 0.830 N HA C CA CB H RESID 3 (R): ----- 0.060 ----- ----- ----- 0.491 RESID 4 (G): ----- ----- ----- ----- ----- 0.233 RESID 5 (W): ----- 0.050 ----- ----- ----- 0.338 RESID 6 (K): ----- -0.497 ----- ----- ----- -0.007 RESID 7 (R): ----- 0.178 ----- ----- ----- -0.333 RESID 8 (K): ----- -0.172 ----- ----- ----- 0.049 RESID 9 (C): ----- -0.292 ----- ----- ----- 0.264 RESID 11 (L): ----- 0.138 ----- ----- ----- 0.405 RESID 12 (F): ----- -0.056 ----- ----- ----- 0.452 RESID 13 (G): ----- ----- ----- ----- ----- 0.494 RESID 14 (K): ----- 0.341 ----- ----- ----- 0.763 RESID 15 (G): ----- ----- ----- ----- ----- 0.830 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 16 Average Difference: -0.075 +/- 0.337 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: 0.439 ppm Count: 13 Average Difference: -0.320 +/- 0.313 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.829 0.005 RESID 2 (A): H 8.667 8.667 8.172 0.495 RESID 3 (R): HA 4.145 4.145 4.256 -0.111 RESID 3 (R): H 8.096 8.096 8.194 -0.098 RESID 4 (G): H 8.285 8.285 8.283 0.002 RESID 5 (W): HA 4.593 4.593 4.725 -0.132 RESID 5 (W): H 7.989 7.989 7.640 0.349 RESID 6 (K): HA 4.130 4.130 4.341 -0.211 RESID 6 (K): H 8.021 8.021 8.223 -0.202 RESID 7 (R): HA 4.354 4.354 4.129 0.225 RESID 7 (R): H 8.257 8.257 8.541 -0.284 RESID 8 (K): HA 4.256 4.256 4.305 -0.049 RESID 8 (K): H 8.207 8.207 7.825 0.382 RESID 9 (C): HA 4.787 4.787 4.868 -0.081 RESID 9 (C): H 8.366 8.366 7.712 0.654 RESID 11 (L): HA 4.260 4.260 4.059 0.201 RESID 11 (L): H 8.206 8.206 7.869 0.337 RESID 12 (F): HA 4.622 4.622 4.826 -0.204 RESID 12 (F): H 8.184 8.184 7.444 0.740 RESID 13 (G): H 8.330 8.330 7.562 0.768 RESID 14 (K): HA 4.292 4.292 4.051 0.241 RESID 14 (K): H 8.542 8.542 8.195 0.347 RESID 15 (G): H 8.515 8.515 8.008 0.507 N HA C CA CB H RESID 3 (R): ----- -0.111 ----- ----- ----- -0.098 RESID 4 (G): ----- ----- ----- ----- ----- 0.002 RESID 5 (W): ----- -0.132 ----- ----- ----- 0.349 RESID 6 (K): ----- -0.211 ----- ----- ----- -0.202 RESID 7 (R): ----- 0.225 ----- ----- ----- -0.284 RESID 8 (K): ----- -0.049 ----- ----- ----- 0.382 RESID 9 (C): ----- -0.081 ----- ----- ----- 0.654 RESID 11 (L): ----- 0.201 ----- ----- ----- 0.337 RESID 12 (F): ----- -0.204 ----- ----- ----- 0.740 RESID 13 (G): ----- ----- ----- ----- ----- 0.768 RESID 14 (K): ----- 0.241 ----- ----- ----- 0.347 RESID 15 (G): ----- ----- ----- ----- ----- 0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 16 Average Difference: 0.040 +/- 0.185 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: 0.456 ppm Count: 13 Average Difference: -0.307 +/- 0.350 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.677 0.157 RESID 2 (A): H 8.667 8.667 8.240 0.427 RESID 3 (R): HA 4.145 4.145 4.072 0.073 RESID 3 (R): H 8.096 8.096 7.778 0.318 RESID 4 (G): H 8.285 8.285 8.178 0.107 RESID 5 (W): HA 4.593 4.593 4.563 0.030 RESID 5 (W): H 7.989 7.989 7.668 0.321 RESID 6 (K): HA 4.130 4.130 4.495 -0.365 RESID 6 (K): H 8.021 8.021 8.231 -0.210 RESID 7 (R): HA 4.354 4.354 4.198 0.156 RESID 7 (R): H 8.257 8.257 8.535 -0.278 RESID 8 (K): HA 4.256 4.256 4.405 -0.149 RESID 8 (K): H 8.207 8.207 8.295 -0.088 RESID 9 (C): HA 4.787 4.787 4.918 -0.131 RESID 9 (C): H 8.366 8.366 8.131 0.235 RESID 11 (L): HA 4.260 4.260 3.903 0.357 RESID 11 (L): H 8.206 8.206 7.853 0.353 RESID 12 (F): HA 4.622 4.622 4.536 0.086 RESID 12 (F): H 8.184 8.184 7.024 1.160 RESID 13 (G): H 8.330 8.330 7.631 0.699 RESID 14 (K): HA 4.292 4.292 4.317 -0.025 RESID 14 (K): H 8.542 8.542 7.471 1.071 RESID 15 (G): H 8.515 8.515 8.396 0.119 N HA C CA CB H RESID 3 (R): ----- 0.073 ----- ----- ----- 0.318 RESID 4 (G): ----- ----- ----- ----- ----- 0.107 RESID 5 (W): ----- 0.030 ----- ----- ----- 0.321 RESID 6 (K): ----- -0.365 ----- ----- ----- -0.210 RESID 7 (R): ----- 0.156 ----- ----- ----- -0.278 RESID 8 (K): ----- -0.149 ----- ----- ----- -0.088 RESID 9 (C): ----- -0.131 ----- ----- ----- 0.235 RESID 11 (L): ----- 0.357 ----- ----- ----- 0.353 RESID 12 (F): ----- 0.086 ----- ----- ----- 1.160 RESID 13 (G): ----- ----- ----- ----- ----- 0.699 RESID 14 (K): ----- -0.025 ----- ----- ----- 1.071 RESID 15 (G): ----- ----- ----- ----- ----- 0.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 16 Average Difference: -0.046 +/- 0.297 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: 0.534 ppm Count: 13 Average Difference: -0.326 +/- 0.440 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 3.867 0.967 RESID 2 (A): H 8.667 8.667 7.994 0.673 RESID 3 (R): HA 4.145 4.145 4.152 -0.007 RESID 3 (R): H 8.096 8.096 8.436 -0.340 RESID 4 (G): H 8.285 8.285 8.227 0.058 RESID 5 (W): HA 4.593 4.593 4.375 0.218 RESID 5 (W): H 7.989 7.989 7.603 0.386 RESID 6 (K): HA 4.130 4.130 4.256 -0.126 RESID 6 (K): H 8.021 8.021 8.230 -0.209 RESID 7 (R): HA 4.354 4.354 4.110 0.244 RESID 7 (R): H 8.257 8.257 7.658 0.599 RESID 8 (K): HA 4.256 4.256 4.414 -0.158 RESID 8 (K): H 8.207 8.207 8.441 -0.234 RESID 9 (C): HA 4.787 4.787 4.972 -0.185 RESID 9 (C): H 8.366 8.366 8.336 0.030 RESID 11 (L): HA 4.260 4.260 4.157 0.103 RESID 11 (L): H 8.206 8.206 7.793 0.413 RESID 12 (F): HA 4.622 4.622 4.580 0.042 RESID 12 (F): H 8.184 8.184 7.448 0.736 RESID 13 (G): H 8.330 8.330 7.542 0.788 RESID 14 (K): HA 4.292 4.292 4.148 0.144 RESID 14 (K): H 8.542 8.542 7.786 0.756 RESID 15 (G): H 8.515 8.515 8.573 -0.058 N HA C CA CB H RESID 3 (R): ----- -0.007 ----- ----- ----- -0.340 RESID 4 (G): ----- ----- ----- ----- ----- 0.058 RESID 5 (W): ----- 0.218 ----- ----- ----- 0.386 RESID 6 (K): ----- -0.126 ----- ----- ----- -0.209 RESID 7 (R): ----- 0.244 ----- ----- ----- 0.599 RESID 8 (K): ----- -0.158 ----- ----- ----- -0.234 RESID 9 (C): ----- -0.185 ----- ----- ----- 0.030 RESID 11 (L): ----- 0.103 ----- ----- ----- 0.413 RESID 12 (F): ----- 0.042 ----- ----- ----- 0.736 RESID 13 (G): ----- ----- ----- ----- ----- 0.788 RESID 14 (K): ----- 0.144 ----- ----- ----- 0.756 RESID 15 (G): ----- ----- ----- ----- ----- -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: 0.285 ppm Count: 16 Average Difference: -0.053 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 13 Average Difference: -0.277 +/- 0.417 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.263 0.571 RESID 2 (A): H 8.667 8.667 8.048 0.619 RESID 3 (R): HA 4.145 4.145 4.212 -0.067 RESID 3 (R): H 8.096 8.096 8.219 -0.123 RESID 4 (G): H 8.285 8.285 8.593 -0.308 RESID 5 (W): HA 4.593 4.593 4.771 -0.178 RESID 5 (W): H 7.989 7.989 7.787 0.202 RESID 6 (K): HA 4.130 4.130 4.317 -0.187 RESID 6 (K): H 8.021 8.021 8.197 -0.176 RESID 7 (R): HA 4.354 4.354 4.234 0.120 RESID 7 (R): H 8.257 8.257 8.536 -0.279 RESID 8 (K): HA 4.256 4.256 4.374 -0.118 RESID 8 (K): H 8.207 8.207 8.115 0.092 RESID 9 (C): HA 4.787 4.787 5.068 -0.281 RESID 9 (C): H 8.366 8.366 8.006 0.360 RESID 11 (L): HA 4.260 4.260 4.111 0.149 RESID 11 (L): H 8.206 8.206 7.927 0.279 RESID 12 (F): HA 4.622 4.622 4.715 -0.093 RESID 12 (F): H 8.184 8.184 7.777 0.407 RESID 13 (G): H 8.330 8.330 8.092 0.238 RESID 14 (K): HA 4.292 4.292 4.077 0.215 RESID 14 (K): H 8.542 8.542 7.742 0.800 RESID 15 (G): H 8.515 8.515 7.678 0.837 N HA C CA CB H RESID 3 (R): ----- -0.067 ----- ----- ----- -0.123 RESID 4 (G): ----- ----- ----- ----- ----- -0.308 RESID 5 (W): ----- -0.178 ----- ----- ----- 0.202 RESID 6 (K): ----- -0.187 ----- ----- ----- -0.176 RESID 7 (R): ----- 0.120 ----- ----- ----- -0.279 RESID 8 (K): ----- -0.118 ----- ----- ----- 0.092 RESID 9 (C): ----- -0.281 ----- ----- ----- 0.360 RESID 11 (L): ----- 0.149 ----- ----- ----- 0.279 RESID 12 (F): ----- -0.093 ----- ----- ----- 0.407 RESID 13 (G): ----- ----- ----- ----- ----- 0.238 RESID 14 (K): ----- 0.215 ----- ----- ----- 0.800 RESID 15 (G): ----- ----- ----- ----- ----- 0.837 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 16 Average Difference: -0.027 +/- 0.273 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: 0.432 ppm Count: 13 Average Difference: -0.227 +/- 0.382 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.786 0.048 RESID 2 (A): H 8.667 8.667 8.142 0.525 RESID 3 (R): HA 4.145 4.145 4.192 -0.047 RESID 3 (R): H 8.096 8.096 8.128 -0.032 RESID 4 (G): H 8.285 8.285 8.316 -0.031 RESID 5 (W): HA 4.593 4.593 4.935 -0.342 RESID 5 (W): H 7.989 7.989 7.764 0.225 RESID 6 (K): HA 4.130 4.130 4.738 -0.608 RESID 6 (K): H 8.021 8.021 7.973 0.048 RESID 7 (R): HA 4.354 4.354 4.107 0.247 RESID 7 (R): H 8.257 8.257 8.269 -0.012 RESID 8 (K): HA 4.256 4.256 4.090 0.166 RESID 8 (K): H 8.207 8.207 8.407 -0.200 RESID 9 (C): HA 4.787 4.787 4.808 -0.021 RESID 9 (C): H 8.366 8.366 7.796 0.570 RESID 11 (L): HA 4.260 4.260 4.028 0.232 RESID 11 (L): H 8.206 8.206 8.105 0.101 RESID 12 (F): HA 4.622 4.622 4.801 -0.179 RESID 12 (F): H 8.184 8.184 7.505 0.679 RESID 13 (G): H 8.330 8.330 7.847 0.483 RESID 14 (K): HA 4.292 4.292 4.074 0.218 RESID 14 (K): H 8.542 8.542 8.159 0.383 RESID 15 (G): H 8.515 8.515 8.245 0.270 N HA C CA CB H RESID 3 (R): ----- -0.047 ----- ----- ----- -0.032 RESID 4 (G): ----- ----- ----- ----- ----- -0.031 RESID 5 (W): ----- -0.342 ----- ----- ----- 0.225 RESID 6 (K): ----- -0.608 ----- ----- ----- 0.048 RESID 7 (R): ----- 0.247 ----- ----- ----- -0.012 RESID 8 (K): ----- 0.166 ----- ----- ----- -0.200 RESID 9 (C): ----- -0.021 ----- ----- ----- 0.570 RESID 11 (L): ----- 0.232 ----- ----- ----- 0.101 RESID 12 (F): ----- -0.179 ----- ----- ----- 0.679 RESID 13 (G): ----- ----- ----- ----- ----- 0.483 RESID 14 (K): ----- 0.218 ----- ----- ----- 0.383 RESID 15 (G): ----- ----- ----- ----- ----- 0.270 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 16 Average Difference: 0.065 +/- 0.261 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: 0.353 ppm Count: 13 Average Difference: -0.231 +/- 0.277 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.826 0.008 RESID 2 (A): H 8.667 8.667 8.276 0.391 RESID 3 (R): HA 4.145 4.145 4.435 -0.290 RESID 3 (R): H 8.096 8.096 7.886 0.210 RESID 4 (G): H 8.285 8.285 8.477 -0.192 RESID 5 (W): HA 4.593 4.593 4.868 -0.275 RESID 5 (W): H 7.989 7.989 7.099 0.890 RESID 6 (K): HA 4.130 4.130 4.087 0.043 RESID 6 (K): H 8.021 8.021 8.073 -0.052 RESID 7 (R): HA 4.354 4.354 4.356 -0.002 RESID 7 (R): H 8.257 8.257 8.247 0.010 RESID 8 (K): HA 4.256 4.256 4.339 -0.083 RESID 8 (K): H 8.207 8.207 8.323 -0.116 RESID 9 (C): HA 4.787 4.787 4.898 -0.111 RESID 9 (C): H 8.366 8.366 8.437 -0.071 RESID 11 (L): HA 4.260 4.260 4.147 0.113 RESID 11 (L): H 8.206 8.206 7.901 0.305 RESID 12 (F): HA 4.622 4.622 4.693 -0.071 RESID 12 (F): H 8.184 8.184 7.538 0.646 RESID 13 (G): H 8.330 8.330 7.587 0.743 RESID 14 (K): HA 4.292 4.292 4.514 -0.222 RESID 14 (K): H 8.542 8.542 7.783 0.759 RESID 15 (G): H 8.515 8.515 8.420 0.095 N HA C CA CB H RESID 3 (R): ----- -0.290 ----- ----- ----- 0.210 RESID 4 (G): ----- ----- ----- ----- ----- -0.192 RESID 5 (W): ----- -0.275 ----- ----- ----- 0.890 RESID 6 (K): ----- 0.043 ----- ----- ----- -0.052 RESID 7 (R): ----- -0.002 ----- ----- ----- 0.010 RESID 8 (K): ----- -0.083 ----- ----- ----- -0.116 RESID 9 (C): ----- -0.111 ----- ----- ----- -0.071 RESID 11 (L): ----- 0.113 ----- ----- ----- 0.305 RESID 12 (F): ----- -0.071 ----- ----- ----- 0.646 RESID 13 (G): ----- ----- ----- ----- ----- 0.743 RESID 14 (K): ----- -0.222 ----- ----- ----- 0.759 RESID 15 (G): ----- ----- ----- ----- ----- 0.095 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 16 Average Difference: 0.070 +/- 0.253 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: 0.455 ppm Count: 13 Average Difference: -0.278 +/- 0.375 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 3.679 1.155 RESID 2 (A): H 8.667 8.667 8.183 0.484 RESID 3 (R): HA 4.145 4.145 3.839 0.306 RESID 3 (R): H 8.096 8.096 7.905 0.191 RESID 4 (G): H 8.285 8.285 7.941 0.344 RESID 5 (W): HA 4.593 4.593 4.388 0.205 RESID 5 (W): H 7.989 7.989 7.716 0.273 RESID 6 (K): HA 4.130 4.130 4.629 -0.499 RESID 6 (K): H 8.021 8.021 8.209 -0.188 RESID 7 (R): HA 4.354 4.354 4.259 0.095 RESID 7 (R): H 8.257 8.257 8.295 -0.038 RESID 8 (K): HA 4.256 4.256 4.151 0.105 RESID 8 (K): H 8.207 8.207 8.276 -0.069 RESID 9 (C): HA 4.787 4.787 4.848 -0.061 RESID 9 (C): H 8.366 8.366 8.149 0.217 RESID 11 (L): HA 4.260 4.260 4.185 0.075 RESID 11 (L): H 8.206 8.206 7.784 0.422 RESID 12 (F): HA 4.622 4.622 4.754 -0.132 RESID 12 (F): H 8.184 8.184 7.176 1.008 RESID 13 (G): H 8.330 8.330 8.322 0.008 RESID 14 (K): HA 4.292 4.292 4.445 -0.153 RESID 14 (K): H 8.542 8.542 8.042 0.500 RESID 15 (G): H 8.515 8.515 8.253 0.262 N HA C CA CB H RESID 3 (R): ----- 0.306 ----- ----- ----- 0.191 RESID 4 (G): ----- ----- ----- ----- ----- 0.344 RESID 5 (W): ----- 0.205 ----- ----- ----- 0.273 RESID 6 (K): ----- -0.499 ----- ----- ----- -0.188 RESID 7 (R): ----- 0.095 ----- ----- ----- -0.038 RESID 8 (K): ----- 0.105 ----- ----- ----- -0.069 RESID 9 (C): ----- -0.061 ----- ----- ----- 0.217 RESID 11 (L): ----- 0.075 ----- ----- ----- 0.422 RESID 12 (F): ----- -0.132 ----- ----- ----- 1.008 RESID 13 (G): ----- ----- ----- ----- ----- 0.008 RESID 14 (K): ----- -0.153 ----- ----- ----- 0.500 RESID 15 (G): ----- ----- ----- ----- ----- 0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 16 Average Difference: 0.004 +/- 0.370 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: 13 Average Difference: -0.263 +/- 0.312 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.533 0.301 RESID 2 (A): H 8.667 8.667 8.319 0.348 RESID 3 (R): HA 4.145 4.145 4.242 -0.097 RESID 3 (R): H 8.096 8.096 7.804 0.292 RESID 4 (G): H 8.285 8.285 8.625 -0.340 RESID 5 (W): HA 4.593 4.593 4.789 -0.196 RESID 5 (W): H 7.989 7.989 7.706 0.283 RESID 6 (K): HA 4.130 4.130 4.294 -0.164 RESID 6 (K): H 8.021 8.021 7.840 0.181 RESID 7 (R): HA 4.354 4.354 4.087 0.267 RESID 7 (R): H 8.257 8.257 8.406 -0.149 RESID 8 (K): HA 4.256 4.256 4.155 0.101 RESID 8 (K): H 8.207 8.207 8.188 0.019 RESID 9 (C): HA 4.787 4.787 4.831 -0.044 RESID 9 (C): H 8.366 8.366 7.796 0.570 RESID 11 (L): HA 4.260 4.260 4.213 0.047 RESID 11 (L): H 8.206 8.206 7.850 0.356 RESID 12 (F): HA 4.622 4.622 4.735 -0.113 RESID 12 (F): H 8.184 8.184 7.509 0.675 RESID 13 (G): H 8.330 8.330 7.595 0.735 RESID 14 (K): HA 4.292 4.292 4.267 0.025 RESID 14 (K): H 8.542 8.542 7.521 1.021 RESID 15 (G): H 8.515 8.515 8.008 0.507 N HA C CA CB H RESID 3 (R): ----- -0.097 ----- ----- ----- 0.292 RESID 4 (G): ----- ----- ----- ----- ----- -0.340 RESID 5 (W): ----- -0.196 ----- ----- ----- 0.283 RESID 6 (K): ----- -0.164 ----- ----- ----- 0.181 RESID 7 (R): ----- 0.267 ----- ----- ----- -0.149 RESID 8 (K): ----- 0.101 ----- ----- ----- 0.019 RESID 9 (C): ----- -0.044 ----- ----- ----- 0.570 RESID 11 (L): ----- 0.047 ----- ----- ----- 0.356 RESID 12 (F): ----- -0.113 ----- ----- ----- 0.675 RESID 13 (G): ----- ----- ----- ----- ----- 0.735 RESID 14 (K): ----- 0.025 ----- ----- ----- 1.021 RESID 15 (G): ----- ----- ----- ----- ----- 0.507 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 16 Average Difference: 0.024 +/- 0.198 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: 0.497 ppm Count: 13 Average Difference: -0.346 +/- 0.371 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.518 0.316 RESID 2 (A): H 8.667 8.667 8.150 0.517 RESID 3 (R): HA 4.145 4.145 4.231 -0.086 RESID 3 (R): H 8.096 8.096 8.115 -0.019 RESID 4 (G): H 8.285 8.285 8.211 0.074 RESID 5 (W): HA 4.593 4.593 4.460 0.133 RESID 5 (W): H 7.989 7.989 7.762 0.227 RESID 6 (K): HA 4.130 4.130 4.405 -0.275 RESID 6 (K): H 8.021 8.021 8.539 -0.518 RESID 7 (R): HA 4.354 4.354 4.259 0.095 RESID 7 (R): H 8.257 8.257 8.012 0.245 RESID 8 (K): HA 4.256 4.256 4.470 -0.214 RESID 8 (K): H 8.207 8.207 8.565 -0.358 RESID 9 (C): HA 4.787 4.787 5.112 -0.325 RESID 9 (C): H 8.366 8.366 8.381 -0.015 RESID 11 (L): HA 4.260 4.260 4.168 0.092 RESID 11 (L): H 8.206 8.206 7.979 0.227 RESID 12 (F): HA 4.622 4.622 4.689 -0.067 RESID 12 (F): H 8.184 8.184 7.597 0.587 RESID 13 (G): H 8.330 8.330 7.673 0.657 RESID 14 (K): HA 4.292 4.292 4.231 0.061 RESID 14 (K): H 8.542 8.542 7.472 1.070 RESID 15 (G): H 8.515 8.515 8.128 0.387 N HA C CA CB H RESID 3 (R): ----- -0.086 ----- ----- ----- -0.019 RESID 4 (G): ----- ----- ----- ----- ----- 0.074 RESID 5 (W): ----- 0.133 ----- ----- ----- 0.227 RESID 6 (K): ----- -0.275 ----- ----- ----- -0.518 RESID 7 (R): ----- 0.095 ----- ----- ----- 0.245 RESID 8 (K): ----- -0.214 ----- ----- ----- -0.358 RESID 9 (C): ----- -0.325 ----- ----- ----- -0.015 RESID 11 (L): ----- 0.092 ----- ----- ----- 0.227 RESID 12 (F): ----- -0.067 ----- ----- ----- 0.587 RESID 13 (G): ----- ----- ----- ----- ----- 0.657 RESID 14 (K): ----- 0.061 ----- ----- ----- 1.070 RESID 15 (G): ----- ----- ----- ----- ----- 0.387 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 16 Average Difference: 0.018 +/- 0.237 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: 0.473 ppm Count: 13 Average Difference: -0.237 +/- 0.426 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.342 0.492 RESID 2 (A): H 8.667 8.667 7.869 0.798 RESID 3 (R): HA 4.145 4.145 4.129 0.016 RESID 3 (R): H 8.096 8.096 8.005 0.091 RESID 4 (G): H 8.285 8.285 8.601 -0.316 RESID 5 (W): HA 4.593 4.593 4.767 -0.174 RESID 5 (W): H 7.989 7.989 7.687 0.302 RESID 6 (K): HA 4.130 4.130 4.116 0.014 RESID 6 (K): H 8.021 8.021 8.213 -0.192 RESID 7 (R): HA 4.354 4.354 4.332 0.022 RESID 7 (R): H 8.257 8.257 8.292 -0.035 RESID 8 (K): HA 4.256 4.256 4.138 0.118 RESID 8 (K): H 8.207 8.207 7.874 0.333 RESID 9 (C): HA 4.787 4.787 4.770 0.017 RESID 9 (C): H 8.366 8.366 7.797 0.569 RESID 11 (L): HA 4.260 4.260 4.135 0.125 RESID 11 (L): H 8.206 8.206 7.970 0.236 RESID 12 (F): HA 4.622 4.622 4.703 -0.081 RESID 12 (F): H 8.184 8.184 7.767 0.417 RESID 13 (G): H 8.330 8.330 8.440 -0.110 RESID 14 (K): HA 4.292 4.292 4.098 0.194 RESID 14 (K): H 8.542 8.542 7.542 1.000 RESID 15 (G): H 8.515 8.515 7.703 0.812 N HA C CA CB H RESID 3 (R): ----- 0.016 ----- ----- ----- 0.091 RESID 4 (G): ----- ----- ----- ----- ----- -0.316 RESID 5 (W): ----- -0.174 ----- ----- ----- 0.302 RESID 6 (K): ----- 0.014 ----- ----- ----- -0.192 RESID 7 (R): ----- 0.022 ----- ----- ----- -0.035 RESID 8 (K): ----- 0.118 ----- ----- ----- 0.333 RESID 9 (C): ----- 0.017 ----- ----- ----- 0.569 RESID 11 (L): ----- 0.125 ----- ----- ----- 0.236 RESID 12 (F): ----- -0.081 ----- ----- ----- 0.417 RESID 13 (G): ----- ----- ----- ----- ----- -0.110 RESID 14 (K): ----- 0.194 ----- ----- ----- 1.000 RESID 15 (G): ----- ----- ----- ----- ----- 0.812 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.210 ppm Count: 16 Average Difference: -0.047 +/- 0.211 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: 0.497 ppm Count: 13 Average Difference: -0.300 +/- 0.412 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.335 0.499 RESID 2 (A): H 8.667 8.667 8.849 -0.182 RESID 3 (R): HA 4.145 4.145 4.188 -0.043 RESID 3 (R): H 8.096 8.096 8.140 -0.045 RESID 4 (G): H 8.285 8.285 7.081 1.204 RESID 5 (W): HA 4.593 4.593 4.886 -0.293 RESID 5 (W): H 7.989 7.989 7.113 0.876 RESID 6 (K): HA 4.130 4.130 4.287 -0.157 RESID 6 (K): H 8.021 8.021 8.251 -0.230 RESID 7 (R): HA 4.354 4.354 4.145 0.209 RESID 7 (R): H 8.257 8.257 8.413 -0.156 RESID 8 (K): HA 4.256 4.256 4.326 -0.070 RESID 8 (K): H 8.207 8.207 8.383 -0.176 RESID 9 (C): HA 4.787 4.787 5.010 -0.223 RESID 9 (C): H 8.366 8.366 8.251 0.115 RESID 11 (L): HA 4.260 4.260 4.106 0.154 RESID 11 (L): H 8.206 8.206 8.062 0.144 RESID 12 (F): HA 4.622 4.622 4.701 -0.079 RESID 12 (F): H 8.184 8.184 7.606 0.578 RESID 13 (G): H 8.330 8.330 7.991 0.339 RESID 14 (K): HA 4.292 4.292 4.148 0.144 RESID 14 (K): H 8.542 8.542 8.331 0.211 RESID 15 (G): H 8.515 8.515 8.437 0.078 N HA C CA CB H RESID 3 (R): ----- -0.043 ----- ----- ----- -0.045 RESID 4 (G): ----- ----- ----- ----- ----- 1.204 RESID 5 (W): ----- -0.293 ----- ----- ----- 0.876 RESID 6 (K): ----- -0.157 ----- ----- ----- -0.230 RESID 7 (R): ----- 0.209 ----- ----- ----- -0.156 RESID 8 (K): ----- -0.070 ----- ----- ----- -0.176 RESID 9 (C): ----- -0.223 ----- ----- ----- 0.115 RESID 11 (L): ----- 0.154 ----- ----- ----- 0.144 RESID 12 (F): ----- -0.079 ----- ----- ----- 0.578 RESID 13 (G): ----- ----- ----- ----- ----- 0.339 RESID 14 (K): ----- 0.144 ----- ----- ----- 0.211 RESID 15 (G): ----- ----- ----- ----- ----- 0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.248 ppm Count: 16 Average Difference: 0.092 +/- 0.238 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: 0.472 ppm Count: 13 Average Difference: -0.212 +/- 0.439 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.371 0.463 RESID 2 (A): H 8.667 8.667 8.378 0.289 RESID 3 (R): HA 4.145 4.145 4.154 -0.009 RESID 3 (R): H 8.096 8.096 8.077 0.019 RESID 4 (G): H 8.285 8.285 7.110 1.175 RESID 5 (W): HA 4.593 4.593 4.813 -0.220 RESID 5 (W): H 7.989 7.989 7.049 0.940 RESID 6 (K): HA 4.130 4.130 4.117 0.013 RESID 6 (K): H 8.021 8.021 8.190 -0.169 RESID 7 (R): HA 4.354 4.354 4.399 -0.045 RESID 7 (R): H 8.257 8.257 8.387 -0.130 RESID 8 (K): HA 4.256 4.256 4.372 -0.116 RESID 8 (K): H 8.207 8.207 8.127 0.080 RESID 9 (C): HA 4.787 4.787 4.969 -0.182 RESID 9 (C): H 8.366 8.366 8.625 -0.259 RESID 11 (L): HA 4.260 4.260 4.157 0.103 RESID 11 (L): H 8.206 8.206 8.029 0.177 RESID 12 (F): HA 4.622 4.622 4.734 -0.112 RESID 12 (F): H 8.184 8.184 7.507 0.677 RESID 13 (G): H 8.330 8.330 7.913 0.417 RESID 14 (K): HA 4.292 4.292 4.269 0.023 RESID 14 (K): H 8.542 8.542 7.913 0.629 RESID 15 (G): H 8.515 8.515 8.440 0.075 N HA C CA CB H RESID 3 (R): ----- -0.009 ----- ----- ----- 0.019 RESID 4 (G): ----- ----- ----- ----- ----- 1.175 RESID 5 (W): ----- -0.220 ----- ----- ----- 0.940 RESID 6 (K): ----- 0.013 ----- ----- ----- -0.169 RESID 7 (R): ----- -0.045 ----- ----- ----- -0.130 RESID 8 (K): ----- -0.116 ----- ----- ----- 0.080 RESID 9 (C): ----- -0.182 ----- ----- ----- -0.259 RESID 11 (L): ----- 0.103 ----- ----- ----- 0.177 RESID 12 (F): ----- -0.112 ----- ----- ----- 0.677 RESID 13 (G): ----- ----- ----- ----- ----- 0.417 RESID 14 (K): ----- 0.023 ----- ----- ----- 0.629 RESID 15 (G): ----- ----- ----- ----- ----- 0.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 16 Average Difference: 0.116 +/- 0.217 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: 0.521 ppm Count: 13 Average Difference: -0.301 +/- 0.442 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.211 0.623 RESID 2 (A): H 8.667 8.667 8.326 0.341 RESID 3 (R): HA 4.145 4.145 4.097 0.048 RESID 3 (R): H 8.096 8.096 8.043 0.053 RESID 4 (G): H 8.285 8.285 8.166 0.119 RESID 5 (W): HA 4.593 4.593 4.958 -0.365 RESID 5 (W): H 7.989 7.989 7.770 0.219 RESID 6 (K): HA 4.130 4.130 4.721 -0.591 RESID 6 (K): H 8.021 8.021 8.283 -0.262 RESID 7 (R): HA 4.354 4.354 4.204 0.150 RESID 7 (R): H 8.257 8.257 8.369 -0.112 RESID 8 (K): HA 4.256 4.256 4.465 -0.209 RESID 8 (K): H 8.207 8.207 8.185 0.022 RESID 9 (C): HA 4.787 4.787 4.952 -0.165 RESID 9 (C): H 8.366 8.366 8.030 0.336 RESID 11 (L): HA 4.260 4.260 4.446 -0.186 RESID 11 (L): H 8.206 8.206 7.759 0.447 RESID 12 (F): HA 4.622 4.622 4.710 -0.088 RESID 12 (F): H 8.184 8.184 7.307 0.877 RESID 13 (G): H 8.330 8.330 8.264 0.066 RESID 14 (K): HA 4.292 4.292 3.952 0.340 RESID 14 (K): H 8.542 8.542 8.015 0.527 RESID 15 (G): H 8.515 8.515 7.997 0.518 N HA C CA CB H RESID 3 (R): ----- 0.048 ----- ----- ----- 0.053 RESID 4 (G): ----- ----- ----- ----- ----- 0.119 RESID 5 (W): ----- -0.365 ----- ----- ----- 0.219 RESID 6 (K): ----- -0.591 ----- ----- ----- -0.262 RESID 7 (R): ----- 0.150 ----- ----- ----- -0.112 RESID 8 (K): ----- -0.209 ----- ----- ----- 0.022 RESID 9 (C): ----- -0.165 ----- ----- ----- 0.336 RESID 11 (L): ----- -0.186 ----- ----- ----- 0.447 RESID 12 (F): ----- -0.088 ----- ----- ----- 0.877 RESID 13 (G): ----- ----- ----- ----- ----- 0.066 RESID 14 (K): ----- 0.340 ----- ----- ----- 0.527 RESID 15 (G): ----- ----- ----- ----- ----- 0.518 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 16 Average Difference: 0.035 +/- 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: 0.382 ppm Count: 13 Average Difference: -0.242 +/- 0.307 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (A): HA 4.834 4.834 4.814 0.020 RESID 2 (A): H 8.667 8.667 7.954 0.713 RESID 3 (R): HA 4.145 4.145 4.393 -0.248 RESID 3 (R): H 8.096 8.096 8.241 -0.145 RESID 4 (G): H 8.285 8.285 8.540 -0.255 RESID 5 (W): HA 4.593 4.593 4.245 0.348 RESID 5 (W): H 7.989 7.989 8.365 -0.376 RESID 6 (K): HA 4.130 4.130 3.463 0.667 RESID 6 (K): H 8.021 8.021 7.297 0.724 RESID 7 (R): HA 4.354 4.354 4.040 0.314 RESID 7 (R): H 8.257 8.257 7.974 0.283 RESID 8 (K): HA 4.256 4.256 4.385 -0.129 RESID 8 (K): H 8.207 8.207 7.818 0.389 RESID 9 (C): HA 4.787 4.787 4.922 -0.135 RESID 9 (C): H 8.366 8.366 8.204 0.162 RESID 11 (L): HA 4.260 4.260 4.248 0.012 RESID 11 (L): H 8.206 8.206 7.906 0.300 RESID 12 (F): HA 4.622 4.622 4.874 -0.252 RESID 12 (F): H 8.184 8.184 7.563 0.621 RESID 13 (G): H 8.330 8.330 7.822 0.508 RESID 14 (K): HA 4.292 4.292 4.399 -0.107 RESID 14 (K): H 8.542 8.542 7.927 0.615 RESID 15 (G): H 8.515 8.515 8.091 0.424 N HA C CA CB H RESID 3 (R): ----- -0.248 ----- ----- ----- -0.145 RESID 4 (G): ----- ----- ----- ----- ----- -0.255 RESID 5 (W): ----- 0.348 ----- ----- ----- -0.376 RESID 6 (K): ----- 0.667 ----- ----- ----- 0.724 RESID 7 (R): ----- 0.314 ----- ----- ----- 0.283 RESID 8 (K): ----- -0.129 ----- ----- ----- 0.389 RESID 9 (C): ----- -0.135 ----- ----- ----- 0.162 RESID 11 (L): ----- 0.012 ----- ----- ----- 0.300 RESID 12 (F): ----- -0.252 ----- ----- ----- 0.621 RESID 13 (G): ----- ----- ----- ----- ----- 0.508 RESID 14 (K): ----- -0.107 ----- ----- ----- 0.615 RESID 15 (G): ----- ----- ----- ----- ----- 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: 0.251 ppm Count: 16 Average Difference: -0.011 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.465 ppm Count: 13 Average Difference: -0.305 +/- 0.365 ppm