For BMRB entry 25419: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.838 0.035 RESID 2 (C): H 8.525 8.525 8.483 0.042 RESID 3 (L): HA 4.224 4.224 4.144 0.080 RESID 3 (L): H 8.461 8.461 8.832 -0.371 RESID 4 (K): HA 3.644 3.644 4.155 -0.511 RESID 4 (K): H 5.315 5.315 6.770 -1.455 RESID 5 (F): HA 3.669 3.669 4.244 -0.575 RESID 5 (F): H 8.145 8.145 8.437 -0.292 RESID 6 (G): H 8.767 8.767 8.419 0.348 RESID 7 (W): HA 4.573 4.573 4.750 -0.177 RESID 7 (W): H 8.312 8.312 8.182 0.130 RESID 8 (K): HA 4.556 4.556 5.076 -0.520 RESID 8 (K): H 8.354 8.354 8.289 0.065 RESID 9 (C): HA 4.803 4.803 4.844 -0.041 RESID 9 (C): H 8.173 8.173 8.894 -0.721 RESID 10 (N): HA 5.069 5.069 5.260 -0.191 RESID 10 (N): H 9.087 9.087 8.591 0.496 RESID 11 (P): HA 3.827 3.827 4.287 -0.460 RESID 12 (R): HA 4.145 4.145 4.341 -0.196 RESID 12 (R): H 7.640 7.640 8.217 -0.578 RESID 13 (N): HA 4.550 4.550 4.802 -0.252 RESID 13 (N): H 7.325 7.325 7.879 -0.554 RESID 14 (D): HA 4.141 4.141 4.566 -0.425 RESID 14 (D): H 8.572 8.572 8.517 0.055 RESID 15 (K): HA 4.613 4.613 4.610 0.003 RESID 15 (K): H 7.978 7.978 8.516 -0.538 RESID 16 (C): HA 4.812 4.812 4.930 -0.118 RESID 16 (C): H 9.266 9.266 8.110 1.156 RESID 17 (C): HA 4.343 4.343 4.292 0.051 RESID 17 (C): H 9.389 9.389 8.641 0.748 RESID 18 (S): HA 4.162 4.162 4.233 -0.071 RESID 18 (S): H 8.154 8.154 8.722 -0.568 RESID 19 (G): H 8.800 8.800 8.757 0.043 RESID 20 (L): HA 5.241 5.241 5.051 0.190 RESID 20 (L): H 8.238 8.238 7.670 0.568 RESID 21 (K): HA 4.458 4.458 4.809 -0.351 RESID 21 (K): H 9.074 9.074 9.206 -0.131 RESID 22 (C): HA 4.470 4.470 4.858 -0.388 RESID 22 (C): H 10.197 10.197 9.123 1.074 RESID 23 (G): H 8.304 8.304 8.530 -0.226 RESID 24 (S): HA 4.043 4.043 4.198 -0.155 RESID 24 (S): H 8.423 8.423 8.739 -0.316 RESID 25 (N): HA 4.435 4.435 4.700 -0.265 RESID 25 (N): H 8.302 8.302 8.642 -0.340 RESID 26 (H): HA 4.357 4.357 4.541 -0.184 RESID 26 (H): H 7.541 7.541 7.361 0.180 RESID 27 (N): HA 4.536 4.536 4.772 -0.236 RESID 27 (N): H 8.406 8.406 8.185 0.221 RESID 28 (W): HA 5.583 5.583 5.470 0.113 RESID 28 (W): H 8.085 8.085 7.304 0.781 RESID 29 (C): HA 4.597 4.597 4.892 -0.295 RESID 29 (C): H 8.582 8.582 9.092 -0.510 RESID 30 (K): HA 4.722 4.722 4.669 0.053 RESID 30 (K): H 8.899 8.899 9.231 -0.332 RESID 31 (L): HA 4.327 4.327 4.290 0.037 RESID 31 (L): H 8.377 8.377 8.703 -0.326 RESID 32 (H): HA 4.508 4.508 4.472 0.036 RESID 32 (H): H 8.347 8.347 8.463 -0.116 N HA C CA CB H RESID 3 (L): ----- 0.080 ----- ----- ----- -0.371 RESID 4 (K): ----- -0.511 ----- ----- ----- -1.455 RESID 5 (F): ----- -0.575 ----- ----- ----- -0.292 RESID 6 (G): ----- ----- ----- ----- ----- 0.348 RESID 7 (W): ----- -0.177 ----- ----- ----- 0.130 RESID 8 (K): ----- -0.520 ----- ----- ----- 0.065 RESID 9 (C): ----- -0.041 ----- ----- ----- -0.721 RESID 10 (N): ----- -0.191 ----- ----- ----- 0.496 RESID 11 (P): ----- -0.460 ----- ----- ----- ----- RESID 12 (R): ----- -0.196 ----- ----- ----- -0.578 RESID 13 (N): ----- -0.252 ----- ----- ----- -0.554 RESID 14 (D): ----- -0.425 ----- ----- ----- 0.055 RESID 15 (K): ----- 0.003 ----- ----- ----- -0.538 RESID 16 (C): ----- -0.118 ----- ----- ----- 1.156 RESID 17 (C): ----- 0.051 ----- ----- ----- 0.748 RESID 18 (S): ----- -0.071 ----- ----- ----- -0.568 RESID 19 (G): ----- ----- ----- ----- ----- 0.043 RESID 20 (L): ----- 0.190 ----- ----- ----- 0.568 RESID 21 (K): ----- -0.351 ----- ----- ----- -0.131 RESID 22 (C): ----- -0.388 ----- ----- ----- 1.074 RESID 23 (G): ----- ----- ----- ----- ----- -0.226 RESID 24 (S): ----- -0.155 ----- ----- ----- -0.316 RESID 25 (N): ----- -0.265 ----- ----- ----- -0.340 RESID 26 (H): ----- -0.184 ----- ----- ----- 0.180 RESID 27 (N): ----- -0.236 ----- ----- ----- 0.221 RESID 28 (W): ----- 0.113 ----- ----- ----- 0.781 RESID 29 (C): ----- -0.295 ----- ----- ----- -0.510 RESID 30 (K): ----- 0.053 ----- ----- ----- -0.332 RESID 31 (L): ----- 0.037 ----- ----- ----- -0.326 RESID 32 (H): ----- 0.036 ----- ----- ----- -0.116 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: 34 Average Difference: 0.138 +/- 0.262 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: 0.558 ppm Count: 30 Average Difference: 0.049 +/- 0.565 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.785 0.088 RESID 2 (C): H 8.525 8.525 8.297 0.228 RESID 3 (L): HA 4.224 4.224 4.220 0.004 RESID 3 (L): H 8.461 8.461 8.850 -0.389 RESID 4 (K): HA 3.644 3.644 4.110 -0.466 RESID 4 (K): H 5.315 5.315 6.703 -1.388 RESID 5 (F): HA 3.669 3.669 4.223 -0.554 RESID 5 (F): H 8.145 8.145 8.415 -0.270 RESID 6 (G): H 8.767 8.767 8.341 0.426 RESID 7 (W): HA 4.573 4.573 4.660 -0.087 RESID 7 (W): H 8.312 8.312 8.048 0.264 RESID 8 (K): HA 4.556 4.556 4.742 -0.186 RESID 8 (K): H 8.354 8.354 8.390 -0.036 RESID 9 (C): HA 4.803 4.803 4.723 0.080 RESID 9 (C): H 8.173 8.173 8.592 -0.419 RESID 10 (N): HA 5.069 5.069 5.137 -0.068 RESID 10 (N): H 9.087 9.087 8.429 0.658 RESID 11 (P): HA 3.827 3.827 4.293 -0.466 RESID 12 (R): HA 4.145 4.145 4.302 -0.157 RESID 12 (R): H 7.640 7.640 8.470 -0.830 RESID 13 (N): HA 4.550 4.550 4.783 -0.233 RESID 13 (N): H 7.325 7.325 7.544 -0.219 RESID 14 (D): HA 4.141 4.141 4.635 -0.494 RESID 14 (D): H 8.572 8.572 8.641 -0.069 RESID 15 (K): HA 4.613 4.613 4.626 -0.013 RESID 15 (K): H 7.978 7.978 8.594 -0.616 RESID 16 (C): HA 4.812 4.812 4.798 0.014 RESID 16 (C): H 9.266 9.266 7.981 1.285 RESID 17 (C): HA 4.343 4.343 4.277 0.066 RESID 17 (C): H 9.389 9.389 8.592 0.797 RESID 18 (S): HA 4.162 4.162 4.258 -0.096 RESID 18 (S): H 8.154 8.154 8.731 -0.577 RESID 19 (G): H 8.800 8.800 8.795 0.005 RESID 20 (L): HA 5.241 5.241 5.254 -0.013 RESID 20 (L): H 8.238 8.238 7.573 0.665 RESID 21 (K): HA 4.458 4.458 4.851 -0.393 RESID 21 (K): H 9.074 9.074 9.261 -0.187 RESID 22 (C): HA 4.470 4.470 4.724 -0.254 RESID 22 (C): H 10.197 10.197 9.368 0.829 RESID 23 (G): H 8.304 8.304 8.764 -0.460 RESID 24 (S): HA 4.043 4.043 4.312 -0.269 RESID 24 (S): H 8.423 8.423 8.652 -0.229 RESID 25 (N): HA 4.435 4.435 4.687 -0.252 RESID 25 (N): H 8.302 8.302 7.866 0.436 RESID 26 (H): HA 4.357 4.357 3.926 0.431 RESID 26 (H): H 7.541 7.541 8.515 -0.974 RESID 27 (N): HA 4.536 4.536 4.667 -0.131 RESID 27 (N): H 8.406 8.406 8.520 -0.114 RESID 28 (W): HA 5.583 5.583 5.544 0.039 RESID 28 (W): H 8.085 8.085 8.386 -0.301 RESID 29 (C): HA 4.597 4.597 4.613 -0.016 RESID 29 (C): H 8.582 8.582 9.159 -0.577 RESID 30 (K): HA 4.722 4.722 4.785 -0.063 RESID 30 (K): H 8.899 8.899 9.134 -0.235 RESID 31 (L): HA 4.327 4.327 4.255 0.072 RESID 31 (L): H 8.377 8.377 8.768 -0.391 RESID 32 (H): HA 4.508 4.508 4.509 -0.001 RESID 32 (H): H 8.347 8.347 8.166 0.181 N HA C CA CB H RESID 3 (L): ----- 0.004 ----- ----- ----- -0.389 RESID 4 (K): ----- -0.466 ----- ----- ----- -1.388 RESID 5 (F): ----- -0.554 ----- ----- ----- -0.270 RESID 6 (G): ----- ----- ----- ----- ----- 0.426 RESID 7 (W): ----- -0.087 ----- ----- ----- 0.264 RESID 8 (K): ----- -0.186 ----- ----- ----- -0.036 RESID 9 (C): ----- 0.080 ----- ----- ----- -0.419 RESID 10 (N): ----- -0.068 ----- ----- ----- 0.658 RESID 11 (P): ----- -0.466 ----- ----- ----- ----- RESID 12 (R): ----- -0.157 ----- ----- ----- -0.830 RESID 13 (N): ----- -0.233 ----- ----- ----- -0.219 RESID 14 (D): ----- -0.494 ----- ----- ----- -0.069 RESID 15 (K): ----- -0.013 ----- ----- ----- -0.616 RESID 16 (C): ----- 0.014 ----- ----- ----- 1.285 RESID 17 (C): ----- 0.066 ----- ----- ----- 0.797 RESID 18 (S): ----- -0.096 ----- ----- ----- -0.577 RESID 19 (G): ----- ----- ----- ----- ----- 0.005 RESID 20 (L): ----- -0.013 ----- ----- ----- 0.665 RESID 21 (K): ----- -0.393 ----- ----- ----- -0.187 RESID 22 (C): ----- -0.254 ----- ----- ----- 0.829 RESID 23 (G): ----- ----- ----- ----- ----- -0.460 RESID 24 (S): ----- -0.269 ----- ----- ----- -0.229 RESID 25 (N): ----- -0.252 ----- ----- ----- 0.436 RESID 26 (H): ----- 0.431 ----- ----- ----- -0.974 RESID 27 (N): ----- -0.131 ----- ----- ----- -0.114 RESID 28 (W): ----- 0.039 ----- ----- ----- -0.301 RESID 29 (C): ----- -0.016 ----- ----- ----- -0.577 RESID 30 (K): ----- -0.063 ----- ----- ----- -0.235 RESID 31 (L): ----- 0.072 ----- ----- ----- -0.391 RESID 32 (H): ----- -0.001 ----- ----- ----- 0.181 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 34 Average Difference: 0.090 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.579 ppm Count: 30 Average Difference: 0.084 +/- 0.582 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.775 0.098 RESID 2 (C): H 8.525 8.525 8.264 0.261 RESID 3 (L): HA 4.224 4.224 4.427 -0.203 RESID 3 (L): H 8.461 8.461 8.675 -0.214 RESID 4 (K): HA 3.644 3.644 4.054 -0.410 RESID 4 (K): H 5.315 5.315 7.190 -1.875 RESID 5 (F): HA 3.669 3.669 4.355 -0.686 RESID 5 (F): H 8.145 8.145 8.181 -0.036 RESID 6 (G): H 8.767 8.767 8.483 0.284 RESID 7 (W): HA 4.573 4.573 4.686 -0.113 RESID 7 (W): H 8.312 8.312 7.885 0.427 RESID 8 (K): HA 4.556 4.556 5.093 -0.537 RESID 8 (K): H 8.354 8.354 8.340 0.014 RESID 9 (C): HA 4.803 4.803 4.773 0.030 RESID 9 (C): H 8.173 8.173 9.097 -0.924 RESID 10 (N): HA 5.069 5.069 5.143 -0.074 RESID 10 (N): H 9.087 9.087 8.427 0.660 RESID 11 (P): HA 3.827 3.827 4.453 -0.626 RESID 12 (R): HA 4.145 4.145 4.250 -0.105 RESID 12 (R): H 7.640 7.640 8.483 -0.843 RESID 13 (N): HA 4.550 4.550 4.745 -0.195 RESID 13 (N): H 7.325 7.325 7.703 -0.378 RESID 14 (D): HA 4.141 4.141 4.599 -0.458 RESID 14 (D): H 8.572 8.572 8.529 0.043 RESID 15 (K): HA 4.613 4.613 4.599 0.014 RESID 15 (K): H 7.978 7.978 8.489 -0.511 RESID 16 (C): HA 4.812 4.812 4.662 0.150 RESID 16 (C): H 9.266 9.266 8.536 0.730 RESID 17 (C): HA 4.343 4.343 4.405 -0.062 RESID 17 (C): H 9.389 9.389 8.473 0.916 RESID 18 (S): HA 4.162 4.162 4.269 -0.107 RESID 18 (S): H 8.154 8.154 8.642 -0.488 RESID 19 (G): H 8.800 8.800 8.736 0.064 RESID 20 (L): HA 5.241 5.241 5.207 0.034 RESID 20 (L): H 8.238 8.238 7.597 0.641 RESID 21 (K): HA 4.458 4.458 4.911 -0.453 RESID 21 (K): H 9.074 9.074 9.249 -0.175 RESID 22 (C): HA 4.470 4.470 5.097 -0.627 RESID 22 (C): H 10.197 10.197 9.434 0.762 RESID 23 (G): H 8.304 8.304 8.210 0.094 RESID 24 (S): HA 4.043 4.043 4.380 -0.337 RESID 24 (S): H 8.423 8.423 8.432 -0.009 RESID 25 (N): HA 4.435 4.435 4.383 0.052 RESID 25 (N): H 8.302 8.302 8.327 -0.025 RESID 26 (H): HA 4.357 4.357 4.315 0.042 RESID 26 (H): H 7.541 7.541 7.291 0.250 RESID 27 (N): HA 4.536 4.536 4.657 -0.121 RESID 27 (N): H 8.406 8.406 8.230 0.176 RESID 28 (W): HA 5.583 5.583 5.559 0.024 RESID 28 (W): H 8.085 8.085 6.869 1.216 RESID 29 (C): HA 4.597 4.597 4.700 -0.103 RESID 29 (C): H 8.582 8.582 8.918 -0.336 RESID 30 (K): HA 4.722 4.722 4.968 -0.246 RESID 30 (K): H 8.899 8.899 9.049 -0.150 RESID 31 (L): HA 4.327 4.327 4.327 0.000 RESID 31 (L): H 8.377 8.377 8.717 -0.340 RESID 32 (H): HA 4.508 4.508 4.606 -0.098 RESID 32 (H): H 8.347 8.347 8.188 0.159 N HA C CA CB H RESID 3 (L): ----- -0.203 ----- ----- ----- -0.214 RESID 4 (K): ----- -0.410 ----- ----- ----- -1.875 RESID 5 (F): ----- -0.686 ----- ----- ----- -0.036 RESID 6 (G): ----- ----- ----- ----- ----- 0.284 RESID 7 (W): ----- -0.113 ----- ----- ----- 0.427 RESID 8 (K): ----- -0.537 ----- ----- ----- 0.014 RESID 9 (C): ----- 0.030 ----- ----- ----- -0.924 RESID 10 (N): ----- -0.074 ----- ----- ----- 0.660 RESID 11 (P): ----- -0.626 ----- ----- ----- ----- RESID 12 (R): ----- -0.105 ----- ----- ----- -0.843 RESID 13 (N): ----- -0.195 ----- ----- ----- -0.378 RESID 14 (D): ----- -0.458 ----- ----- ----- 0.043 RESID 15 (K): ----- 0.014 ----- ----- ----- -0.511 RESID 16 (C): ----- 0.150 ----- ----- ----- 0.730 RESID 17 (C): ----- -0.062 ----- ----- ----- 0.916 RESID 18 (S): ----- -0.107 ----- ----- ----- -0.488 RESID 19 (G): ----- ----- ----- ----- ----- 0.064 RESID 20 (L): ----- 0.034 ----- ----- ----- 0.641 RESID 21 (K): ----- -0.453 ----- ----- ----- -0.175 RESID 22 (C): ----- -0.627 ----- ----- ----- 0.762 RESID 23 (G): ----- ----- ----- ----- ----- 0.094 RESID 24 (S): ----- -0.337 ----- ----- ----- -0.009 RESID 25 (N): ----- 0.052 ----- ----- ----- -0.025 RESID 26 (H): ----- 0.042 ----- ----- ----- 0.250 RESID 27 (N): ----- -0.121 ----- ----- ----- 0.176 RESID 28 (W): ----- 0.024 ----- ----- ----- 1.216 RESID 29 (C): ----- -0.103 ----- ----- ----- -0.336 RESID 30 (K): ----- -0.246 ----- ----- ----- -0.150 RESID 31 (L): ----- 0.000 ----- ----- ----- -0.340 RESID 32 (H): ----- -0.098 ----- ----- ----- 0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.320 ppm Count: 34 Average Difference: 0.131 +/- 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: 0.600 ppm Count: 30 Average Difference: -0.013 +/- 0.610 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 5.012 -0.139 RESID 2 (C): H 8.525 8.525 8.192 0.333 RESID 3 (L): HA 4.224 4.224 4.351 -0.127 RESID 3 (L): H 8.461 8.461 8.816 -0.355 RESID 4 (K): HA 3.644 3.644 4.010 -0.366 RESID 4 (K): H 5.315 5.315 6.912 -1.597 RESID 5 (F): HA 3.669 3.669 4.247 -0.578 RESID 5 (F): H 8.145 8.145 8.177 -0.032 RESID 6 (G): H 8.767 8.767 8.359 0.408 RESID 7 (W): HA 4.573 4.573 4.824 -0.251 RESID 7 (W): H 8.312 8.312 7.855 0.457 RESID 8 (K): HA 4.556 4.556 4.938 -0.382 RESID 8 (K): H 8.354 8.354 8.468 -0.114 RESID 9 (C): HA 4.803 4.803 4.776 0.027 RESID 9 (C): H 8.173 8.173 9.108 -0.935 RESID 10 (N): HA 5.069 5.069 5.133 -0.064 RESID 10 (N): H 9.087 9.087 8.109 0.978 RESID 11 (P): HA 3.827 3.827 4.235 -0.408 RESID 12 (R): HA 4.145 4.145 4.407 -0.262 RESID 12 (R): H 7.640 7.640 8.321 -0.681 RESID 13 (N): HA 4.550 4.550 4.773 -0.223 RESID 13 (N): H 7.325 7.325 7.846 -0.521 RESID 14 (D): HA 4.141 4.141 4.718 -0.577 RESID 14 (D): H 8.572 8.572 8.506 0.066 RESID 15 (K): HA 4.613 4.613 4.630 -0.017 RESID 15 (K): H 7.978 7.978 8.546 -0.568 RESID 16 (C): HA 4.812 4.812 4.807 0.005 RESID 16 (C): H 9.266 9.266 8.548 0.718 RESID 17 (C): HA 4.343 4.343 4.376 -0.033 RESID 17 (C): H 9.389 9.389 8.526 0.863 RESID 18 (S): HA 4.162 4.162 4.260 -0.098 RESID 18 (S): H 8.154 8.154 8.669 -0.515 RESID 19 (G): H 8.800 8.800 8.832 -0.032 RESID 20 (L): HA 5.241 5.241 5.111 0.130 RESID 20 (L): H 8.238 8.238 7.794 0.444 RESID 21 (K): HA 4.458 4.458 4.842 -0.384 RESID 21 (K): H 9.074 9.074 9.178 -0.104 RESID 22 (C): HA 4.470 4.470 4.378 0.092 RESID 22 (C): H 10.197 10.197 9.260 0.937 RESID 23 (G): H 8.304 8.304 8.681 -0.378 RESID 24 (S): HA 4.043 4.043 4.371 -0.328 RESID 24 (S): H 8.423 8.423 8.342 0.081 RESID 25 (N): HA 4.435 4.435 4.410 0.025 RESID 25 (N): H 8.302 8.302 8.487 -0.185 RESID 26 (H): HA 4.357 4.357 4.326 0.031 RESID 26 (H): H 7.541 7.541 7.220 0.321 RESID 27 (N): HA 4.536 4.536 4.746 -0.210 RESID 27 (N): H 8.406 8.406 8.261 0.145 RESID 28 (W): HA 5.583 5.583 5.494 0.089 RESID 28 (W): H 8.085 8.085 6.907 1.178 RESID 29 (C): HA 4.597 4.597 4.612 -0.015 RESID 29 (C): H 8.582 8.582 9.057 -0.475 RESID 30 (K): HA 4.722 4.722 4.625 0.097 RESID 30 (K): H 8.899 8.899 9.070 -0.171 RESID 31 (L): HA 4.327 4.327 4.410 -0.083 RESID 31 (L): H 8.377 8.377 8.705 -0.328 RESID 32 (H): HA 4.508 4.508 4.525 -0.017 RESID 32 (H): H 8.347 8.347 8.185 0.162 N HA C CA CB H RESID 3 (L): ----- -0.127 ----- ----- ----- -0.355 RESID 4 (K): ----- -0.366 ----- ----- ----- -1.597 RESID 5 (F): ----- -0.578 ----- ----- ----- -0.032 RESID 6 (G): ----- ----- ----- ----- ----- 0.408 RESID 7 (W): ----- -0.251 ----- ----- ----- 0.457 RESID 8 (K): ----- -0.382 ----- ----- ----- -0.114 RESID 9 (C): ----- 0.027 ----- ----- ----- -0.935 RESID 10 (N): ----- -0.064 ----- ----- ----- 0.978 RESID 11 (P): ----- -0.408 ----- ----- ----- ----- RESID 12 (R): ----- -0.262 ----- ----- ----- -0.681 RESID 13 (N): ----- -0.223 ----- ----- ----- -0.521 RESID 14 (D): ----- -0.577 ----- ----- ----- 0.066 RESID 15 (K): ----- -0.017 ----- ----- ----- -0.568 RESID 16 (C): ----- 0.005 ----- ----- ----- 0.718 RESID 17 (C): ----- -0.033 ----- ----- ----- 0.863 RESID 18 (S): ----- -0.098 ----- ----- ----- -0.515 RESID 19 (G): ----- ----- ----- ----- ----- -0.032 RESID 20 (L): ----- 0.130 ----- ----- ----- 0.444 RESID 21 (K): ----- -0.384 ----- ----- ----- -0.104 RESID 22 (C): ----- 0.092 ----- ----- ----- 0.937 RESID 23 (G): ----- ----- ----- ----- ----- -0.378 RESID 24 (S): ----- -0.328 ----- ----- ----- 0.081 RESID 25 (N): ----- 0.025 ----- ----- ----- -0.185 RESID 26 (H): ----- 0.031 ----- ----- ----- 0.321 RESID 27 (N): ----- -0.210 ----- ----- ----- 0.145 RESID 28 (W): ----- 0.089 ----- ----- ----- 1.178 RESID 29 (C): ----- -0.015 ----- ----- ----- -0.475 RESID 30 (K): ----- 0.097 ----- ----- ----- -0.171 RESID 31 (L): ----- -0.083 ----- ----- ----- -0.328 RESID 32 (H): ----- -0.017 ----- ----- ----- 0.162 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: 34 Average Difference: 0.089 +/- 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: 0.599 ppm Count: 30 Average Difference: -0.003 +/- 0.609 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.781 0.092 RESID 2 (C): H 8.525 8.525 8.238 0.287 RESID 3 (L): HA 4.224 4.224 4.333 -0.109 RESID 3 (L): H 8.461 8.461 8.554 -0.093 RESID 4 (K): HA 3.644 3.644 4.028 -0.384 RESID 4 (K): H 5.315 5.315 6.937 -1.622 RESID 5 (F): HA 3.669 3.669 4.323 -0.654 RESID 5 (F): H 8.145 8.145 8.290 -0.145 RESID 6 (G): H 8.767 8.767 8.527 0.240 RESID 7 (W): HA 4.573 4.573 4.704 -0.131 RESID 7 (W): H 8.312 8.312 8.067 0.245 RESID 8 (K): HA 4.556 4.556 4.627 -0.071 RESID 8 (K): H 8.354 8.354 8.486 -0.132 RESID 9 (C): HA 4.803 4.803 4.991 -0.188 RESID 9 (C): H 8.173 8.173 8.722 -0.549 RESID 10 (N): HA 5.069 5.069 5.228 -0.159 RESID 10 (N): H 9.087 9.087 8.726 0.361 RESID 11 (P): HA 3.827 3.827 4.395 -0.568 RESID 12 (R): HA 4.145 4.145 4.352 -0.207 RESID 12 (R): H 7.640 7.640 8.187 -0.547 RESID 13 (N): HA 4.550 4.550 4.801 -0.251 RESID 13 (N): H 7.325 7.325 7.871 -0.546 RESID 14 (D): HA 4.141 4.141 4.590 -0.449 RESID 14 (D): H 8.572 8.572 8.478 0.094 RESID 15 (K): HA 4.613 4.613 4.616 -0.003 RESID 15 (K): H 7.978 7.978 8.463 -0.485 RESID 16 (C): HA 4.812 4.812 4.885 -0.073 RESID 16 (C): H 9.266 9.266 8.168 1.098 RESID 17 (C): HA 4.343 4.343 4.360 -0.017 RESID 17 (C): H 9.389 9.389 8.500 0.889 RESID 18 (S): HA 4.162 4.162 4.267 -0.105 RESID 18 (S): H 8.154 8.154 8.670 -0.516 RESID 19 (G): H 8.800 8.800 8.646 0.154 RESID 20 (L): HA 5.241 5.241 5.079 0.162 RESID 20 (L): H 8.238 8.238 7.652 0.586 RESID 21 (K): HA 4.458 4.458 4.926 -0.468 RESID 21 (K): H 9.074 9.074 9.254 -0.180 RESID 22 (C): HA 4.470 4.470 4.772 -0.302 RESID 22 (C): H 10.197 10.197 9.387 0.810 RESID 23 (G): H 8.304 8.304 8.976 -0.672 RESID 24 (S): HA 4.043 4.043 4.346 -0.303 RESID 24 (S): H 8.423 8.423 8.468 -0.045 RESID 25 (N): HA 4.435 4.435 4.538 -0.103 RESID 25 (N): H 8.302 8.302 8.240 0.062 RESID 26 (H): HA 4.357 4.357 4.264 0.093 RESID 26 (H): H 7.541 7.541 8.056 -0.515 RESID 27 (N): HA 4.536 4.536 4.924 -0.388 RESID 27 (N): H 8.406 8.406 8.663 -0.257 RESID 28 (W): HA 5.583 5.583 5.348 0.235 RESID 28 (W): H 8.085 8.085 8.078 0.007 RESID 29 (C): HA 4.597 4.597 5.049 -0.452 RESID 29 (C): H 8.582 8.582 9.265 -0.683 RESID 30 (K): HA 4.722 4.722 5.126 -0.404 RESID 30 (K): H 8.899 8.899 9.303 -0.404 RESID 31 (L): HA 4.327 4.327 4.292 0.035 RESID 31 (L): H 8.377 8.377 8.735 -0.358 RESID 32 (H): HA 4.508 4.508 4.650 -0.142 RESID 32 (H): H 8.347 8.347 8.244 0.103 N HA C CA CB H RESID 3 (L): ----- -0.109 ----- ----- ----- -0.093 RESID 4 (K): ----- -0.384 ----- ----- ----- -1.622 RESID 5 (F): ----- -0.654 ----- ----- ----- -0.145 RESID 6 (G): ----- ----- ----- ----- ----- 0.240 RESID 7 (W): ----- -0.131 ----- ----- ----- 0.245 RESID 8 (K): ----- -0.071 ----- ----- ----- -0.132 RESID 9 (C): ----- -0.188 ----- ----- ----- -0.549 RESID 10 (N): ----- -0.159 ----- ----- ----- 0.361 RESID 11 (P): ----- -0.568 ----- ----- ----- ----- RESID 12 (R): ----- -0.207 ----- ----- ----- -0.547 RESID 13 (N): ----- -0.251 ----- ----- ----- -0.546 RESID 14 (D): ----- -0.449 ----- ----- ----- 0.094 RESID 15 (K): ----- -0.003 ----- ----- ----- -0.485 RESID 16 (C): ----- -0.073 ----- ----- ----- 1.098 RESID 17 (C): ----- -0.017 ----- ----- ----- 0.889 RESID 18 (S): ----- -0.105 ----- ----- ----- -0.516 RESID 19 (G): ----- ----- ----- ----- ----- 0.154 RESID 20 (L): ----- 0.162 ----- ----- ----- 0.586 RESID 21 (K): ----- -0.468 ----- ----- ----- -0.180 RESID 22 (C): ----- -0.302 ----- ----- ----- 0.810 RESID 23 (G): ----- ----- ----- ----- ----- -0.672 RESID 24 (S): ----- -0.303 ----- ----- ----- -0.045 RESID 25 (N): ----- -0.103 ----- ----- ----- 0.062 RESID 26 (H): ----- 0.093 ----- ----- ----- -0.515 RESID 27 (N): ----- -0.388 ----- ----- ----- -0.257 RESID 28 (W): ----- 0.235 ----- ----- ----- 0.007 RESID 29 (C): ----- -0.452 ----- ----- ----- -0.683 RESID 30 (K): ----- -0.404 ----- ----- ----- -0.404 RESID 31 (L): ----- 0.035 ----- ----- ----- -0.358 RESID 32 (H): ----- -0.142 ----- ----- ----- 0.103 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 34 Average Difference: 0.136 +/- 0.281 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: 0.548 ppm Count: 30 Average Difference: 0.094 +/- 0.550 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.840 0.033 RESID 2 (C): H 8.525 8.525 8.245 0.280 RESID 3 (L): HA 4.224 4.224 4.518 -0.294 RESID 3 (L): H 8.461 8.461 8.514 -0.053 RESID 4 (K): HA 3.644 3.644 4.098 -0.454 RESID 4 (K): H 5.315 5.315 7.083 -1.768 RESID 5 (F): HA 3.669 3.669 4.253 -0.584 RESID 5 (F): H 8.145 8.145 8.316 -0.171 RESID 6 (G): H 8.767 8.767 8.396 0.371 RESID 7 (W): HA 4.573 4.573 4.749 -0.176 RESID 7 (W): H 8.312 8.312 7.943 0.369 RESID 8 (K): HA 4.556 4.556 4.961 -0.405 RESID 8 (K): H 8.354 8.354 8.276 0.078 RESID 9 (C): HA 4.803 4.803 4.817 -0.014 RESID 9 (C): H 8.173 8.173 8.856 -0.683 RESID 10 (N): HA 5.069 5.069 5.187 -0.118 RESID 10 (N): H 9.087 9.087 8.843 0.244 RESID 11 (P): HA 3.827 3.827 4.356 -0.529 RESID 12 (R): HA 4.145 4.145 4.381 -0.236 RESID 12 (R): H 7.640 7.640 8.286 -0.646 RESID 13 (N): HA 4.550 4.550 4.802 -0.252 RESID 13 (N): H 7.325 7.325 8.083 -0.758 RESID 14 (D): HA 4.141 4.141 4.614 -0.473 RESID 14 (D): H 8.572 8.572 8.562 0.010 RESID 15 (K): HA 4.613 4.613 4.617 -0.004 RESID 15 (K): H 7.978 7.978 8.540 -0.562 RESID 16 (C): HA 4.812 4.812 4.902 -0.090 RESID 16 (C): H 9.266 9.266 8.106 1.160 RESID 17 (C): HA 4.343 4.343 4.431 -0.088 RESID 17 (C): H 9.389 9.389 8.419 0.970 RESID 18 (S): HA 4.162 4.162 4.182 -0.020 RESID 18 (S): H 8.154 8.154 8.649 -0.495 RESID 19 (G): H 8.800 8.800 8.721 0.079 RESID 20 (L): HA 5.241 5.241 5.120 0.121 RESID 20 (L): H 8.238 8.238 7.611 0.627 RESID 21 (K): HA 4.458 4.458 4.909 -0.451 RESID 21 (K): H 9.074 9.074 9.176 -0.102 RESID 22 (C): HA 4.470 4.470 4.953 -0.483 RESID 22 (C): H 10.197 10.197 9.341 0.856 RESID 23 (G): H 8.304 8.304 8.610 -0.306 RESID 24 (S): HA 4.043 4.043 4.280 -0.237 RESID 24 (S): H 8.423 8.423 8.435 -0.012 RESID 25 (N): HA 4.435 4.435 4.546 -0.111 RESID 25 (N): H 8.302 8.302 8.410 -0.108 RESID 26 (H): HA 4.357 4.357 4.467 -0.110 RESID 26 (H): H 7.541 7.541 7.808 -0.267 RESID 27 (N): HA 4.536 4.536 4.858 -0.322 RESID 27 (N): H 8.406 8.406 8.150 0.256 RESID 28 (W): HA 5.583 5.583 5.491 0.092 RESID 28 (W): H 8.085 8.085 7.358 0.727 RESID 29 (C): HA 4.597 4.597 4.908 -0.311 RESID 29 (C): H 8.582 8.582 8.993 -0.411 RESID 30 (K): HA 4.722 4.722 4.710 0.012 RESID 30 (K): H 8.899 8.899 9.118 -0.219 RESID 31 (L): HA 4.327 4.327 4.323 0.004 RESID 31 (L): H 8.377 8.377 8.756 -0.379 RESID 32 (H): HA 4.508 4.508 4.718 -0.210 RESID 32 (H): H 8.347 8.347 8.241 0.106 N HA C CA CB H RESID 3 (L): ----- -0.294 ----- ----- ----- -0.053 RESID 4 (K): ----- -0.454 ----- ----- ----- -1.768 RESID 5 (F): ----- -0.584 ----- ----- ----- -0.171 RESID 6 (G): ----- ----- ----- ----- ----- 0.371 RESID 7 (W): ----- -0.176 ----- ----- ----- 0.369 RESID 8 (K): ----- -0.405 ----- ----- ----- 0.078 RESID 9 (C): ----- -0.014 ----- ----- ----- -0.683 RESID 10 (N): ----- -0.118 ----- ----- ----- 0.244 RESID 11 (P): ----- -0.529 ----- ----- ----- ----- RESID 12 (R): ----- -0.236 ----- ----- ----- -0.646 RESID 13 (N): ----- -0.252 ----- ----- ----- -0.758 RESID 14 (D): ----- -0.473 ----- ----- ----- 0.010 RESID 15 (K): ----- -0.004 ----- ----- ----- -0.562 RESID 16 (C): ----- -0.090 ----- ----- ----- 1.160 RESID 17 (C): ----- -0.088 ----- ----- ----- 0.970 RESID 18 (S): ----- -0.020 ----- ----- ----- -0.495 RESID 19 (G): ----- ----- ----- ----- ----- 0.079 RESID 20 (L): ----- 0.121 ----- ----- ----- 0.627 RESID 21 (K): ----- -0.451 ----- ----- ----- -0.102 RESID 22 (C): ----- -0.483 ----- ----- ----- 0.856 RESID 23 (G): ----- ----- ----- ----- ----- -0.306 RESID 24 (S): ----- -0.237 ----- ----- ----- -0.012 RESID 25 (N): ----- -0.111 ----- ----- ----- -0.108 RESID 26 (H): ----- -0.110 ----- ----- ----- -0.267 RESID 27 (N): ----- -0.322 ----- ----- ----- 0.256 RESID 28 (W): ----- 0.092 ----- ----- ----- 0.727 RESID 29 (C): ----- -0.311 ----- ----- ----- -0.411 RESID 30 (K): ----- 0.012 ----- ----- ----- -0.219 RESID 31 (L): ----- 0.004 ----- ----- ----- -0.379 RESID 32 (H): ----- -0.210 ----- ----- ----- 0.106 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 34 Average Difference: 0.162 +/- 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: 0.582 ppm Count: 30 Average Difference: 0.027 +/- 0.591 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.809 0.064 RESID 2 (C): H 8.525 8.525 8.619 -0.094 RESID 3 (L): HA 4.224 4.224 4.285 -0.061 RESID 3 (L): H 8.461 8.461 8.512 -0.051 RESID 4 (K): HA 3.644 3.644 4.033 -0.389 RESID 4 (K): H 5.315 5.315 7.042 -1.727 RESID 5 (F): HA 3.669 3.669 4.273 -0.604 RESID 5 (F): H 8.145 8.145 8.235 -0.090 RESID 6 (G): H 8.767 8.767 8.456 0.311 RESID 7 (W): HA 4.573 4.573 4.675 -0.102 RESID 7 (W): H 8.312 8.312 8.034 0.278 RESID 8 (K): HA 4.556 4.556 4.646 -0.090 RESID 8 (K): H 8.354 8.354 8.348 0.006 RESID 9 (C): HA 4.803 4.803 4.854 -0.051 RESID 9 (C): H 8.173 8.173 9.167 -0.994 RESID 10 (N): HA 5.069 5.069 5.097 -0.028 RESID 10 (N): H 9.087 9.087 8.708 0.379 RESID 11 (P): HA 3.827 3.827 4.256 -0.429 RESID 12 (R): HA 4.145 4.145 4.326 -0.181 RESID 12 (R): H 7.640 7.640 8.068 -0.428 RESID 13 (N): HA 4.550 4.550 4.811 -0.261 RESID 13 (N): H 7.325 7.325 7.766 -0.441 RESID 14 (D): HA 4.141 4.141 4.582 -0.441 RESID 14 (D): H 8.572 8.572 8.554 0.018 RESID 15 (K): HA 4.613 4.613 4.638 -0.025 RESID 15 (K): H 7.978 7.978 8.556 -0.578 RESID 16 (C): HA 4.812 4.812 4.734 0.078 RESID 16 (C): H 9.266 9.266 8.336 0.930 RESID 17 (C): HA 4.343 4.343 4.317 0.026 RESID 17 (C): H 9.389 9.389 8.469 0.920 RESID 18 (S): HA 4.162 4.162 4.259 -0.097 RESID 18 (S): H 8.154 8.154 8.760 -0.606 RESID 19 (G): H 8.800 8.800 8.895 -0.095 RESID 20 (L): HA 5.241 5.241 5.276 -0.034 RESID 20 (L): H 8.238 8.238 7.661 0.577 RESID 21 (K): HA 4.458 4.458 4.686 -0.228 RESID 21 (K): H 9.074 9.074 9.203 -0.129 RESID 22 (C): HA 4.470 4.470 4.898 -0.428 RESID 22 (C): H 10.197 10.197 9.560 0.637 RESID 23 (G): H 8.304 8.304 8.616 -0.312 RESID 24 (S): HA 4.043 4.043 4.361 -0.318 RESID 24 (S): H 8.423 8.423 8.435 -0.012 RESID 25 (N): HA 4.435 4.435 4.640 -0.205 RESID 25 (N): H 8.302 8.302 8.266 0.036 RESID 26 (H): HA 4.357 4.357 4.337 0.020 RESID 26 (H): H 7.541 7.541 7.660 -0.119 RESID 27 (N): HA 4.536 4.536 4.781 -0.245 RESID 27 (N): H 8.406 8.406 8.330 0.076 RESID 28 (W): HA 5.583 5.583 5.562 0.021 RESID 28 (W): H 8.085 8.085 6.991 1.094 RESID 29 (C): HA 4.597 4.597 4.507 0.090 RESID 29 (C): H 8.582 8.582 9.116 -0.534 RESID 30 (K): HA 4.722 4.722 5.074 -0.352 RESID 30 (K): H 8.899 8.899 9.044 -0.145 RESID 31 (L): HA 4.327 4.327 4.314 0.013 RESID 31 (L): H 8.377 8.377 8.925 -0.548 RESID 32 (H): HA 4.508 4.508 4.540 -0.032 RESID 32 (H): H 8.347 8.347 8.573 -0.226 N HA C CA CB H RESID 3 (L): ----- -0.061 ----- ----- ----- -0.051 RESID 4 (K): ----- -0.389 ----- ----- ----- -1.727 RESID 5 (F): ----- -0.604 ----- ----- ----- -0.090 RESID 6 (G): ----- ----- ----- ----- ----- 0.311 RESID 7 (W): ----- -0.102 ----- ----- ----- 0.278 RESID 8 (K): ----- -0.090 ----- ----- ----- 0.006 RESID 9 (C): ----- -0.051 ----- ----- ----- -0.994 RESID 10 (N): ----- -0.028 ----- ----- ----- 0.379 RESID 11 (P): ----- -0.429 ----- ----- ----- ----- RESID 12 (R): ----- -0.181 ----- ----- ----- -0.428 RESID 13 (N): ----- -0.261 ----- ----- ----- -0.441 RESID 14 (D): ----- -0.441 ----- ----- ----- 0.018 RESID 15 (K): ----- -0.025 ----- ----- ----- -0.578 RESID 16 (C): ----- 0.078 ----- ----- ----- 0.930 RESID 17 (C): ----- 0.026 ----- ----- ----- 0.920 RESID 18 (S): ----- -0.097 ----- ----- ----- -0.606 RESID 19 (G): ----- ----- ----- ----- ----- -0.095 RESID 20 (L): ----- -0.034 ----- ----- ----- 0.577 RESID 21 (K): ----- -0.228 ----- ----- ----- -0.129 RESID 22 (C): ----- -0.428 ----- ----- ----- 0.637 RESID 23 (G): ----- ----- ----- ----- ----- -0.312 RESID 24 (S): ----- -0.318 ----- ----- ----- -0.012 RESID 25 (N): ----- -0.205 ----- ----- ----- 0.036 RESID 26 (H): ----- 0.020 ----- ----- ----- -0.119 RESID 27 (N): ----- -0.245 ----- ----- ----- 0.076 RESID 28 (W): ----- 0.021 ----- ----- ----- 1.094 RESID 29 (C): ----- 0.090 ----- ----- ----- -0.534 RESID 30 (K): ----- -0.352 ----- ----- ----- -0.145 RESID 31 (L): ----- 0.013 ----- ----- ----- -0.548 RESID 32 (H): ----- -0.032 ----- ----- ----- -0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 34 Average Difference: 0.099 +/- 0.246 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: 0.573 ppm Count: 30 Average Difference: 0.062 +/- 0.579 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.894 -0.021 RESID 2 (C): H 8.525 8.525 8.268 0.258 RESID 3 (L): HA 4.224 4.224 4.320 -0.096 RESID 3 (L): H 8.461 8.461 8.798 -0.337 RESID 4 (K): HA 3.644 3.644 4.135 -0.491 RESID 4 (K): H 5.315 5.315 6.821 -1.506 RESID 5 (F): HA 3.669 3.669 4.242 -0.573 RESID 5 (F): H 8.145 8.145 8.405 -0.260 RESID 6 (G): H 8.767 8.767 8.250 0.517 RESID 7 (W): HA 4.573 4.573 4.744 -0.171 RESID 7 (W): H 8.312 8.312 8.060 0.252 RESID 8 (K): HA 4.556 4.556 4.605 -0.049 RESID 8 (K): H 8.354 8.354 8.459 -0.105 RESID 9 (C): HA 4.803 4.803 4.838 -0.035 RESID 9 (C): H 8.173 8.173 8.524 -0.351 RESID 10 (N): HA 5.069 5.069 5.181 -0.112 RESID 10 (N): H 9.087 9.087 8.622 0.465 RESID 11 (P): HA 3.827 3.827 4.353 -0.526 RESID 12 (R): HA 4.145 4.145 4.334 -0.189 RESID 12 (R): H 7.640 7.640 8.337 -0.697 RESID 13 (N): HA 4.550 4.550 4.719 -0.169 RESID 13 (N): H 7.325 7.325 7.901 -0.576 RESID 14 (D): HA 4.141 4.141 4.647 -0.506 RESID 14 (D): H 8.572 8.572 8.251 0.321 RESID 15 (K): HA 4.613 4.613 4.610 0.003 RESID 15 (K): H 7.978 7.978 8.496 -0.518 RESID 16 (C): HA 4.812 4.812 4.835 -0.023 RESID 16 (C): H 9.266 9.266 8.009 1.257 RESID 17 (C): HA 4.343 4.343 4.379 -0.036 RESID 17 (C): H 9.389 9.389 8.554 0.835 RESID 18 (S): HA 4.162 4.162 4.230 -0.068 RESID 18 (S): H 8.154 8.154 8.653 -0.499 RESID 19 (G): H 8.800 8.800 8.668 0.132 RESID 20 (L): HA 5.241 5.241 5.111 0.130 RESID 20 (L): H 8.238 8.238 7.525 0.713 RESID 21 (K): HA 4.458 4.458 4.890 -0.432 RESID 21 (K): H 9.074 9.074 9.201 -0.127 RESID 22 (C): HA 4.470 4.470 4.986 -0.516 RESID 22 (C): H 10.197 10.197 9.393 0.804 RESID 23 (G): H 8.304 8.304 8.949 -0.645 RESID 24 (S): HA 4.043 4.043 4.321 -0.278 RESID 24 (S): H 8.423 8.423 8.526 -0.103 RESID 25 (N): HA 4.435 4.435 4.546 -0.111 RESID 25 (N): H 8.302 8.302 8.171 0.131 RESID 26 (H): HA 4.357 4.357 4.397 -0.040 RESID 26 (H): H 7.541 7.541 8.048 -0.507 RESID 27 (N): HA 4.536 4.536 5.068 -0.532 RESID 27 (N): H 8.406 8.406 8.706 -0.300 RESID 28 (W): HA 5.583 5.583 5.469 0.114 RESID 28 (W): H 8.085 8.085 8.171 -0.086 RESID 29 (C): HA 4.597 4.597 4.801 -0.204 RESID 29 (C): H 8.582 8.582 9.105 -0.523 RESID 30 (K): HA 4.722 4.722 4.930 -0.208 RESID 30 (K): H 8.899 8.899 9.304 -0.405 RESID 31 (L): HA 4.327 4.327 4.333 -0.006 RESID 31 (L): H 8.377 8.377 8.799 -0.422 RESID 32 (H): HA 4.508 4.508 4.590 -0.082 RESID 32 (H): H 8.347 8.347 8.302 0.045 N HA C CA CB H RESID 3 (L): ----- -0.096 ----- ----- ----- -0.337 RESID 4 (K): ----- -0.491 ----- ----- ----- -1.506 RESID 5 (F): ----- -0.573 ----- ----- ----- -0.260 RESID 6 (G): ----- ----- ----- ----- ----- 0.517 RESID 7 (W): ----- -0.171 ----- ----- ----- 0.252 RESID 8 (K): ----- -0.049 ----- ----- ----- -0.105 RESID 9 (C): ----- -0.035 ----- ----- ----- -0.351 RESID 10 (N): ----- -0.112 ----- ----- ----- 0.465 RESID 11 (P): ----- -0.526 ----- ----- ----- ----- RESID 12 (R): ----- -0.189 ----- ----- ----- -0.697 RESID 13 (N): ----- -0.169 ----- ----- ----- -0.576 RESID 14 (D): ----- -0.506 ----- ----- ----- 0.321 RESID 15 (K): ----- 0.003 ----- ----- ----- -0.518 RESID 16 (C): ----- -0.023 ----- ----- ----- 1.257 RESID 17 (C): ----- -0.036 ----- ----- ----- 0.835 RESID 18 (S): ----- -0.068 ----- ----- ----- -0.499 RESID 19 (G): ----- ----- ----- ----- ----- 0.132 RESID 20 (L): ----- 0.130 ----- ----- ----- 0.713 RESID 21 (K): ----- -0.432 ----- ----- ----- -0.127 RESID 22 (C): ----- -0.516 ----- ----- ----- 0.804 RESID 23 (G): ----- ----- ----- ----- ----- -0.645 RESID 24 (S): ----- -0.278 ----- ----- ----- -0.103 RESID 25 (N): ----- -0.111 ----- ----- ----- 0.131 RESID 26 (H): ----- -0.040 ----- ----- ----- -0.507 RESID 27 (N): ----- -0.532 ----- ----- ----- -0.300 RESID 28 (W): ----- 0.114 ----- ----- ----- -0.086 RESID 29 (C): ----- -0.204 ----- ----- ----- -0.523 RESID 30 (K): ----- -0.208 ----- ----- ----- -0.405 RESID 31 (L): ----- -0.006 ----- ----- ----- -0.422 RESID 32 (H): ----- -0.082 ----- ----- ----- 0.045 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 34 Average Difference: 0.148 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 30 Average Difference: 0.075 +/- 0.568 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.877 -0.004 RESID 2 (C): H 8.525 8.525 8.313 0.212 RESID 3 (L): HA 4.224 4.224 4.401 -0.177 RESID 3 (L): H 8.461 8.461 8.832 -0.371 RESID 4 (K): HA 3.644 3.644 4.037 -0.393 RESID 4 (K): H 5.315 5.315 6.880 -1.565 RESID 5 (F): HA 3.669 3.669 4.226 -0.557 RESID 5 (F): H 8.145 8.145 8.174 -0.029 RESID 6 (G): H 8.767 8.767 8.339 0.428 RESID 7 (W): HA 4.573 4.573 4.652 -0.079 RESID 7 (W): H 8.312 8.312 8.006 0.306 RESID 8 (K): HA 4.556 4.556 5.144 -0.588 RESID 8 (K): H 8.354 8.354 8.369 -0.015 RESID 9 (C): HA 4.803 4.803 4.821 -0.018 RESID 9 (C): H 8.173 8.173 8.807 -0.634 RESID 10 (N): HA 5.069 5.069 5.231 -0.162 RESID 10 (N): H 9.087 9.087 8.772 0.315 RESID 11 (P): HA 3.827 3.827 4.413 -0.586 RESID 12 (R): HA 4.145 4.145 4.385 -0.240 RESID 12 (R): H 7.640 7.640 8.370 -0.730 RESID 13 (N): HA 4.550 4.550 4.800 -0.250 RESID 13 (N): H 7.325 7.325 7.930 -0.605 RESID 14 (D): HA 4.141 4.141 4.558 -0.417 RESID 14 (D): H 8.572 8.572 8.501 0.071 RESID 15 (K): HA 4.613 4.613 4.584 0.029 RESID 15 (K): H 7.978 7.978 8.598 -0.620 RESID 16 (C): HA 4.812 4.812 4.848 -0.036 RESID 16 (C): H 9.266 9.266 7.756 1.510 RESID 17 (C): HA 4.343 4.343 4.342 0.001 RESID 17 (C): H 9.389 9.389 8.458 0.931 RESID 18 (S): HA 4.162 4.162 4.229 -0.067 RESID 18 (S): H 8.154 8.154 8.724 -0.570 RESID 19 (G): H 8.800 8.800 8.753 0.047 RESID 20 (L): HA 5.241 5.241 5.013 0.228 RESID 20 (L): H 8.238 8.238 7.551 0.687 RESID 21 (K): HA 4.458 4.458 4.772 -0.314 RESID 21 (K): H 9.074 9.074 9.207 -0.133 RESID 22 (C): HA 4.470 4.470 4.875 -0.405 RESID 22 (C): H 10.197 10.197 9.242 0.955 RESID 23 (G): H 8.304 8.304 8.177 0.127 RESID 24 (S): HA 4.043 4.043 4.201 -0.158 RESID 24 (S): H 8.423 8.423 8.946 -0.523 RESID 25 (N): HA 4.435 4.435 4.859 -0.424 RESID 25 (N): H 8.302 8.302 8.552 -0.250 RESID 26 (H): HA 4.357 4.357 4.607 -0.250 RESID 26 (H): H 7.541 7.541 7.671 -0.130 RESID 27 (N): HA 4.536 4.536 4.887 -0.351 RESID 27 (N): H 8.406 8.406 8.089 0.317 RESID 28 (W): HA 5.583 5.583 5.611 -0.028 RESID 28 (W): H 8.085 8.085 7.143 0.943 RESID 29 (C): HA 4.597 4.597 4.621 -0.024 RESID 29 (C): H 8.582 8.582 9.000 -0.418 RESID 30 (K): HA 4.722 4.722 4.865 -0.143 RESID 30 (K): H 8.899 8.899 8.781 0.118 RESID 31 (L): HA 4.327 4.327 4.255 0.072 RESID 31 (L): H 8.377 8.377 8.730 -0.353 RESID 32 (H): HA 4.508 4.508 4.597 -0.089 RESID 32 (H): H 8.347 8.347 8.327 0.020 N HA C CA CB H RESID 3 (L): ----- -0.177 ----- ----- ----- -0.371 RESID 4 (K): ----- -0.393 ----- ----- ----- -1.565 RESID 5 (F): ----- -0.557 ----- ----- ----- -0.029 RESID 6 (G): ----- ----- ----- ----- ----- 0.428 RESID 7 (W): ----- -0.079 ----- ----- ----- 0.306 RESID 8 (K): ----- -0.588 ----- ----- ----- -0.015 RESID 9 (C): ----- -0.018 ----- ----- ----- -0.634 RESID 10 (N): ----- -0.162 ----- ----- ----- 0.315 RESID 11 (P): ----- -0.586 ----- ----- ----- ----- RESID 12 (R): ----- -0.240 ----- ----- ----- -0.730 RESID 13 (N): ----- -0.250 ----- ----- ----- -0.605 RESID 14 (D): ----- -0.417 ----- ----- ----- 0.071 RESID 15 (K): ----- 0.029 ----- ----- ----- -0.620 RESID 16 (C): ----- -0.036 ----- ----- ----- 1.510 RESID 17 (C): ----- 0.001 ----- ----- ----- 0.931 RESID 18 (S): ----- -0.067 ----- ----- ----- -0.570 RESID 19 (G): ----- ----- ----- ----- ----- 0.047 RESID 20 (L): ----- 0.228 ----- ----- ----- 0.687 RESID 21 (K): ----- -0.314 ----- ----- ----- -0.133 RESID 22 (C): ----- -0.405 ----- ----- ----- 0.955 RESID 23 (G): ----- ----- ----- ----- ----- 0.127 RESID 24 (S): ----- -0.158 ----- ----- ----- -0.523 RESID 25 (N): ----- -0.424 ----- ----- ----- -0.250 RESID 26 (H): ----- -0.250 ----- ----- ----- -0.130 RESID 27 (N): ----- -0.351 ----- ----- ----- 0.317 RESID 28 (W): ----- -0.028 ----- ----- ----- 0.943 RESID 29 (C): ----- -0.024 ----- ----- ----- -0.418 RESID 30 (K): ----- -0.143 ----- ----- ----- 0.118 RESID 31 (L): ----- 0.072 ----- ----- ----- -0.353 RESID 32 (H): ----- -0.089 ----- ----- ----- 0.020 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 34 Average Difference: 0.150 +/- 0.275 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: 0.612 ppm Count: 30 Average Difference: -0.001 +/- 0.623 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 5.066 -0.193 RESID 2 (C): H 8.525 8.525 8.293 0.232 RESID 3 (L): HA 4.224 4.224 4.486 -0.262 RESID 3 (L): H 8.461 8.461 8.693 -0.232 RESID 4 (K): HA 3.644 3.644 4.041 -0.397 RESID 4 (K): H 5.315 5.315 7.126 -1.811 RESID 5 (F): HA 3.669 3.669 4.269 -0.600 RESID 5 (F): H 8.145 8.145 8.211 -0.066 RESID 6 (G): H 8.767 8.767 8.323 0.444 RESID 7 (W): HA 4.573 4.573 4.805 -0.232 RESID 7 (W): H 8.312 8.312 7.879 0.433 RESID 8 (K): HA 4.556 4.556 4.987 -0.431 RESID 8 (K): H 8.354 8.354 8.456 -0.102 RESID 9 (C): HA 4.803 4.803 4.958 -0.155 RESID 9 (C): H 8.173 8.173 8.662 -0.489 RESID 10 (N): HA 5.069 5.069 5.217 -0.148 RESID 10 (N): H 9.087 9.087 8.806 0.281 RESID 11 (P): HA 3.827 3.827 4.440 -0.613 RESID 12 (R): HA 4.145 4.145 4.392 -0.247 RESID 12 (R): H 7.640 7.640 8.332 -0.692 RESID 13 (N): HA 4.550 4.550 4.803 -0.253 RESID 13 (N): H 7.325 7.325 7.972 -0.647 RESID 14 (D): HA 4.141 4.141 4.529 -0.388 RESID 14 (D): H 8.572 8.572 8.512 0.060 RESID 15 (K): HA 4.613 4.613 4.614 -0.001 RESID 15 (K): H 7.978 7.978 8.591 -0.613 RESID 16 (C): HA 4.812 4.812 4.796 0.016 RESID 16 (C): H 9.266 9.266 7.785 1.481 RESID 17 (C): HA 4.343 4.343 4.443 -0.100 RESID 17 (C): H 9.389 9.389 8.343 1.046 RESID 18 (S): HA 4.162 4.162 4.300 -0.138 RESID 18 (S): H 8.154 8.154 8.591 -0.437 RESID 19 (G): H 8.800 8.800 8.859 -0.059 RESID 20 (L): HA 5.241 5.241 5.178 0.063 RESID 20 (L): H 8.238 8.238 7.530 0.708 RESID 21 (K): HA 4.458 4.458 4.824 -0.366 RESID 21 (K): H 9.074 9.074 9.131 -0.057 RESID 22 (C): HA 4.470 4.470 5.116 -0.646 RESID 22 (C): H 10.197 10.197 9.064 1.133 RESID 23 (G): H 8.304 8.304 7.409 0.895 RESID 24 (S): HA 4.043 4.043 4.408 -0.365 RESID 24 (S): H 8.423 8.423 8.607 -0.184 RESID 25 (N): HA 4.435 4.435 4.897 -0.462 RESID 25 (N): H 8.302 8.302 8.630 -0.328 RESID 26 (H): HA 4.357 4.357 4.635 -0.278 RESID 26 (H): H 7.541 7.541 7.971 -0.430 RESID 27 (N): HA 4.536 4.536 4.797 -0.261 RESID 27 (N): H 8.406 8.406 8.124 0.282 RESID 28 (W): HA 5.583 5.583 5.433 0.150 RESID 28 (W): H 8.085 8.085 7.491 0.594 RESID 29 (C): HA 4.597 4.597 4.759 -0.162 RESID 29 (C): H 8.582 8.582 9.168 -0.586 RESID 30 (K): HA 4.722 4.722 4.658 0.064 RESID 30 (K): H 8.899 8.899 8.486 0.413 RESID 31 (L): HA 4.327 4.327 4.609 -0.282 RESID 31 (L): H 8.377 8.377 8.830 -0.453 RESID 32 (H): HA 4.508 4.508 4.788 -0.280 RESID 32 (H): H 8.347 8.347 8.705 -0.358 N HA C CA CB H RESID 3 (L): ----- -0.262 ----- ----- ----- -0.232 RESID 4 (K): ----- -0.397 ----- ----- ----- -1.811 RESID 5 (F): ----- -0.600 ----- ----- ----- -0.066 RESID 6 (G): ----- ----- ----- ----- ----- 0.444 RESID 7 (W): ----- -0.232 ----- ----- ----- 0.433 RESID 8 (K): ----- -0.431 ----- ----- ----- -0.102 RESID 9 (C): ----- -0.155 ----- ----- ----- -0.489 RESID 10 (N): ----- -0.148 ----- ----- ----- 0.281 RESID 11 (P): ----- -0.613 ----- ----- ----- ----- RESID 12 (R): ----- -0.247 ----- ----- ----- -0.692 RESID 13 (N): ----- -0.253 ----- ----- ----- -0.647 RESID 14 (D): ----- -0.388 ----- ----- ----- 0.060 RESID 15 (K): ----- -0.001 ----- ----- ----- -0.613 RESID 16 (C): ----- 0.016 ----- ----- ----- 1.481 RESID 17 (C): ----- -0.100 ----- ----- ----- 1.046 RESID 18 (S): ----- -0.138 ----- ----- ----- -0.437 RESID 19 (G): ----- ----- ----- ----- ----- -0.059 RESID 20 (L): ----- 0.063 ----- ----- ----- 0.708 RESID 21 (K): ----- -0.366 ----- ----- ----- -0.057 RESID 22 (C): ----- -0.646 ----- ----- ----- 1.133 RESID 23 (G): ----- ----- ----- ----- ----- 0.895 RESID 24 (S): ----- -0.365 ----- ----- ----- -0.184 RESID 25 (N): ----- -0.462 ----- ----- ----- -0.328 RESID 26 (H): ----- -0.278 ----- ----- ----- -0.430 RESID 27 (N): ----- -0.261 ----- ----- ----- 0.282 RESID 28 (W): ----- 0.150 ----- ----- ----- 0.594 RESID 29 (C): ----- -0.162 ----- ----- ----- -0.586 RESID 30 (K): ----- 0.064 ----- ----- ----- 0.413 RESID 31 (L): ----- -0.282 ----- ----- ----- -0.453 RESID 32 (H): ----- -0.280 ----- ----- ----- -0.358 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.331 ppm Count: 34 Average Difference: 0.170 +/- 0.288 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: 0.660 ppm Count: 30 Average Difference: -0.015 +/- 0.671 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.850 0.023 RESID 2 (C): H 8.525 8.525 8.230 0.295 RESID 3 (L): HA 4.224 4.224 4.397 -0.173 RESID 3 (L): H 8.461 8.461 8.644 -0.183 RESID 4 (K): HA 3.644 3.644 4.129 -0.485 RESID 4 (K): H 5.315 5.315 6.839 -1.524 RESID 5 (F): HA 3.669 3.669 4.277 -0.608 RESID 5 (F): H 8.145 8.145 8.384 -0.239 RESID 6 (G): H 8.767 8.767 8.464 0.303 RESID 7 (W): HA 4.573 4.573 4.692 -0.119 RESID 7 (W): H 8.312 8.312 8.006 0.306 RESID 8 (K): HA 4.556 4.556 4.659 -0.103 RESID 8 (K): H 8.354 8.354 8.451 -0.097 RESID 9 (C): HA 4.803 4.803 4.857 -0.054 RESID 9 (C): H 8.173 8.173 8.285 -0.112 RESID 10 (N): HA 5.069 5.069 5.153 -0.084 RESID 10 (N): H 9.087 9.087 8.899 0.188 RESID 11 (P): HA 3.827 3.827 4.262 -0.435 RESID 12 (R): HA 4.145 4.145 4.313 -0.168 RESID 12 (R): H 7.640 7.640 8.189 -0.549 RESID 13 (N): HA 4.550 4.550 4.810 -0.260 RESID 13 (N): H 7.325 7.325 7.917 -0.592 RESID 14 (D): HA 4.141 4.141 4.597 -0.456 RESID 14 (D): H 8.572 8.572 8.554 0.018 RESID 15 (K): HA 4.613 4.613 4.640 -0.027 RESID 15 (K): H 7.978 7.978 8.523 -0.545 RESID 16 (C): HA 4.812 4.812 4.932 -0.120 RESID 16 (C): H 9.266 9.266 7.945 1.321 RESID 17 (C): HA 4.343 4.343 4.307 0.036 RESID 17 (C): H 9.389 9.389 8.643 0.746 RESID 18 (S): HA 4.162 4.162 4.186 -0.024 RESID 18 (S): H 8.154 8.154 8.699 -0.545 RESID 19 (G): H 8.800 8.800 8.617 0.183 RESID 20 (L): HA 5.241 5.241 5.104 0.137 RESID 20 (L): H 8.238 8.238 7.712 0.526 RESID 21 (K): HA 4.458 4.458 4.890 -0.432 RESID 21 (K): H 9.074 9.074 9.180 -0.106 RESID 22 (C): HA 4.470 4.470 4.764 -0.294 RESID 22 (C): H 10.197 10.197 9.638 0.559 RESID 23 (G): H 8.304 8.304 8.489 -0.185 RESID 24 (S): HA 4.043 4.043 4.303 -0.260 RESID 24 (S): H 8.423 8.423 8.438 -0.015 RESID 25 (N): HA 4.435 4.435 4.684 -0.249 RESID 25 (N): H 8.302 8.302 8.343 -0.041 RESID 26 (H): HA 4.357 4.357 4.464 -0.107 RESID 26 (H): H 7.541 7.541 7.374 0.167 RESID 27 (N): HA 4.536 4.536 4.776 -0.240 RESID 27 (N): H 8.406 8.406 7.898 0.508 RESID 28 (W): HA 5.583 5.583 5.457 0.126 RESID 28 (W): H 8.085 8.085 7.053 1.032 RESID 29 (C): HA 4.597 4.597 4.681 -0.084 RESID 29 (C): H 8.582 8.582 8.903 -0.321 RESID 30 (K): HA 4.722 4.722 4.686 0.036 RESID 30 (K): H 8.899 8.899 9.074 -0.175 RESID 31 (L): HA 4.327 4.327 4.383 -0.056 RESID 31 (L): H 8.377 8.377 8.585 -0.208 RESID 32 (H): HA 4.508 4.508 4.490 0.018 RESID 32 (H): H 8.347 8.347 8.236 0.111 N HA C CA CB H RESID 3 (L): ----- -0.173 ----- ----- ----- -0.183 RESID 4 (K): ----- -0.485 ----- ----- ----- -1.524 RESID 5 (F): ----- -0.608 ----- ----- ----- -0.239 RESID 6 (G): ----- ----- ----- ----- ----- 0.303 RESID 7 (W): ----- -0.119 ----- ----- ----- 0.306 RESID 8 (K): ----- -0.103 ----- ----- ----- -0.097 RESID 9 (C): ----- -0.054 ----- ----- ----- -0.112 RESID 10 (N): ----- -0.084 ----- ----- ----- 0.188 RESID 11 (P): ----- -0.435 ----- ----- ----- ----- RESID 12 (R): ----- -0.168 ----- ----- ----- -0.549 RESID 13 (N): ----- -0.260 ----- ----- ----- -0.592 RESID 14 (D): ----- -0.456 ----- ----- ----- 0.018 RESID 15 (K): ----- -0.027 ----- ----- ----- -0.545 RESID 16 (C): ----- -0.120 ----- ----- ----- 1.321 RESID 17 (C): ----- 0.036 ----- ----- ----- 0.746 RESID 18 (S): ----- -0.024 ----- ----- ----- -0.545 RESID 19 (G): ----- ----- ----- ----- ----- 0.183 RESID 20 (L): ----- 0.137 ----- ----- ----- 0.526 RESID 21 (K): ----- -0.432 ----- ----- ----- -0.106 RESID 22 (C): ----- -0.294 ----- ----- ----- 0.559 RESID 23 (G): ----- ----- ----- ----- ----- -0.185 RESID 24 (S): ----- -0.260 ----- ----- ----- -0.015 RESID 25 (N): ----- -0.249 ----- ----- ----- -0.041 RESID 26 (H): ----- -0.107 ----- ----- ----- 0.167 RESID 27 (N): ----- -0.240 ----- ----- ----- 0.508 RESID 28 (W): ----- 0.126 ----- ----- ----- 1.032 RESID 29 (C): ----- -0.084 ----- ----- ----- -0.321 RESID 30 (K): ----- 0.036 ----- ----- ----- -0.175 RESID 31 (L): ----- -0.056 ----- ----- ----- -0.208 RESID 32 (H): ----- 0.018 ----- ----- ----- 0.111 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: 34 Average Difference: 0.105 +/- 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: 0.532 ppm Count: 30 Average Difference: -0.028 +/- 0.541 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.771 0.102 RESID 2 (C): H 8.525 8.525 8.299 0.226 RESID 3 (L): HA 4.224 4.224 4.303 -0.079 RESID 3 (L): H 8.461 8.461 8.800 -0.339 RESID 4 (K): HA 3.644 3.644 4.029 -0.385 RESID 4 (K): H 5.315 5.315 6.984 -1.669 RESID 5 (F): HA 3.669 3.669 4.335 -0.666 RESID 5 (F): H 8.145 8.145 8.251 -0.106 RESID 6 (G): H 8.767 8.767 8.666 0.101 RESID 7 (W): HA 4.573 4.573 4.713 -0.140 RESID 7 (W): H 8.312 8.312 8.065 0.247 RESID 8 (K): HA 4.556 4.556 5.047 -0.491 RESID 8 (K): H 8.354 8.354 8.385 -0.031 RESID 9 (C): HA 4.803 4.803 4.812 -0.009 RESID 9 (C): H 8.173 8.173 8.846 -0.673 RESID 10 (N): HA 5.069 5.069 5.209 -0.140 RESID 10 (N): H 9.087 9.087 8.787 0.300 RESID 11 (P): HA 3.827 3.827 4.358 -0.531 RESID 12 (R): HA 4.145 4.145 4.308 -0.163 RESID 12 (R): H 7.640 7.640 8.485 -0.845 RESID 13 (N): HA 4.550 4.550 4.789 -0.239 RESID 13 (N): H 7.325 7.325 8.005 -0.680 RESID 14 (D): HA 4.141 4.141 4.547 -0.406 RESID 14 (D): H 8.572 8.572 8.549 0.023 RESID 15 (K): HA 4.613 4.613 4.609 0.004 RESID 15 (K): H 7.978 7.978 8.529 -0.551 RESID 16 (C): HA 4.812 4.812 4.849 -0.037 RESID 16 (C): H 9.266 9.266 8.103 1.163 RESID 17 (C): HA 4.343 4.343 4.368 -0.025 RESID 17 (C): H 9.389 9.389 8.600 0.789 RESID 18 (S): HA 4.162 4.162 4.255 -0.093 RESID 18 (S): H 8.154 8.154 8.695 -0.541 RESID 19 (G): H 8.800 8.800 8.746 0.054 RESID 20 (L): HA 5.241 5.241 5.098 0.143 RESID 20 (L): H 8.238 8.238 7.455 0.783 RESID 21 (K): HA 4.458 4.458 4.839 -0.381 RESID 21 (K): H 9.074 9.074 9.198 -0.124 RESID 22 (C): HA 4.470 4.470 5.154 -0.684 RESID 22 (C): H 10.197 10.197 9.395 0.802 RESID 23 (G): H 8.304 8.304 8.464 -0.160 RESID 24 (S): HA 4.043 4.043 4.235 -0.192 RESID 24 (S): H 8.423 8.423 8.867 -0.444 RESID 25 (N): HA 4.435 4.435 4.808 -0.373 RESID 25 (N): H 8.302 8.302 8.661 -0.359 RESID 26 (H): HA 4.357 4.357 4.596 -0.239 RESID 26 (H): H 7.541 7.541 7.383 0.158 RESID 27 (N): HA 4.536 4.536 4.886 -0.350 RESID 27 (N): H 8.406 8.406 8.078 0.328 RESID 28 (W): HA 5.583 5.583 5.627 -0.044 RESID 28 (W): H 8.085 8.085 7.389 0.696 RESID 29 (C): HA 4.597 4.597 4.931 -0.334 RESID 29 (C): H 8.582 8.582 9.155 -0.573 RESID 30 (K): HA 4.722 4.722 4.977 -0.255 RESID 30 (K): H 8.899 8.899 9.180 -0.281 RESID 31 (L): HA 4.327 4.327 4.214 0.113 RESID 31 (L): H 8.377 8.377 8.734 -0.357 RESID 32 (H): HA 4.508 4.508 4.480 0.028 RESID 32 (H): H 8.347 8.347 8.225 0.122 N HA C CA CB H RESID 3 (L): ----- -0.079 ----- ----- ----- -0.339 RESID 4 (K): ----- -0.385 ----- ----- ----- -1.669 RESID 5 (F): ----- -0.666 ----- ----- ----- -0.106 RESID 6 (G): ----- ----- ----- ----- ----- 0.101 RESID 7 (W): ----- -0.140 ----- ----- ----- 0.247 RESID 8 (K): ----- -0.491 ----- ----- ----- -0.031 RESID 9 (C): ----- -0.009 ----- ----- ----- -0.673 RESID 10 (N): ----- -0.140 ----- ----- ----- 0.300 RESID 11 (P): ----- -0.531 ----- ----- ----- ----- RESID 12 (R): ----- -0.163 ----- ----- ----- -0.845 RESID 13 (N): ----- -0.239 ----- ----- ----- -0.680 RESID 14 (D): ----- -0.406 ----- ----- ----- 0.023 RESID 15 (K): ----- 0.004 ----- ----- ----- -0.551 RESID 16 (C): ----- -0.037 ----- ----- ----- 1.163 RESID 17 (C): ----- -0.025 ----- ----- ----- 0.789 RESID 18 (S): ----- -0.093 ----- ----- ----- -0.541 RESID 19 (G): ----- ----- ----- ----- ----- 0.054 RESID 20 (L): ----- 0.143 ----- ----- ----- 0.783 RESID 21 (K): ----- -0.381 ----- ----- ----- -0.124 RESID 22 (C): ----- -0.684 ----- ----- ----- 0.802 RESID 23 (G): ----- ----- ----- ----- ----- -0.160 RESID 24 (S): ----- -0.192 ----- ----- ----- -0.444 RESID 25 (N): ----- -0.373 ----- ----- ----- -0.359 RESID 26 (H): ----- -0.239 ----- ----- ----- 0.158 RESID 27 (N): ----- -0.350 ----- ----- ----- 0.328 RESID 28 (W): ----- -0.044 ----- ----- ----- 0.696 RESID 29 (C): ----- -0.334 ----- ----- ----- -0.573 RESID 30 (K): ----- -0.255 ----- ----- ----- -0.281 RESID 31 (L): ----- 0.113 ----- ----- ----- -0.357 RESID 32 (H): ----- 0.028 ----- ----- ----- 0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 34 Average Difference: 0.178 +/- 0.274 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: 0.581 ppm Count: 30 Average Difference: 0.065 +/- 0.587 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.891 -0.018 RESID 2 (C): H 8.525 8.525 8.305 0.220 RESID 3 (L): HA 4.224 4.224 4.164 0.060 RESID 3 (L): H 8.461 8.461 8.907 -0.446 RESID 4 (K): HA 3.644 3.644 4.093 -0.449 RESID 4 (K): H 5.315 5.315 6.515 -1.200 RESID 5 (F): HA 3.669 3.669 4.357 -0.688 RESID 5 (F): H 8.145 8.145 8.401 -0.256 RESID 6 (G): H 8.767 8.767 8.598 0.169 RESID 7 (W): HA 4.573 4.573 4.739 -0.166 RESID 7 (W): H 8.312 8.312 7.981 0.331 RESID 8 (K): HA 4.556 4.556 4.797 -0.241 RESID 8 (K): H 8.354 8.354 8.486 -0.132 RESID 9 (C): HA 4.803 4.803 4.786 0.017 RESID 9 (C): H 8.173 8.173 8.517 -0.344 RESID 10 (N): HA 5.069 5.069 5.221 -0.152 RESID 10 (N): H 9.087 9.087 8.600 0.487 RESID 11 (P): HA 3.827 3.827 4.360 -0.533 RESID 12 (R): HA 4.145 4.145 4.405 -0.260 RESID 12 (R): H 7.640 7.640 8.202 -0.562 RESID 13 (N): HA 4.550 4.550 4.769 -0.219 RESID 13 (N): H 7.325 7.325 7.685 -0.360 RESID 14 (D): HA 4.141 4.141 4.726 -0.585 RESID 14 (D): H 8.572 8.572 8.533 0.039 RESID 15 (K): HA 4.613 4.613 4.605 0.008 RESID 15 (K): H 7.978 7.978 8.557 -0.579 RESID 16 (C): HA 4.812 4.812 4.853 -0.041 RESID 16 (C): H 9.266 9.266 8.402 0.864 RESID 17 (C): HA 4.343 4.343 4.333 0.010 RESID 17 (C): H 9.389 9.389 8.466 0.923 RESID 18 (S): HA 4.162 4.162 4.255 -0.093 RESID 18 (S): H 8.154 8.154 8.749 -0.595 RESID 19 (G): H 8.800 8.800 8.794 0.006 RESID 20 (L): HA 5.241 5.241 5.239 0.002 RESID 20 (L): H 8.238 8.238 7.862 0.376 RESID 21 (K): HA 4.458 4.458 4.690 -0.232 RESID 21 (K): H 9.074 9.074 9.203 -0.129 RESID 22 (C): HA 4.470 4.470 4.710 -0.240 RESID 22 (C): H 10.197 10.197 9.273 0.924 RESID 23 (G): H 8.304 8.304 8.777 -0.473 RESID 24 (S): HA 4.043 4.043 4.292 -0.249 RESID 24 (S): H 8.423 8.423 8.513 -0.090 RESID 25 (N): HA 4.435 4.435 4.471 -0.036 RESID 25 (N): H 8.302 8.302 7.965 0.337 RESID 26 (H): HA 4.357 4.357 4.358 -0.001 RESID 26 (H): H 7.541 7.541 8.136 -0.595 RESID 27 (N): HA 4.536 4.536 4.832 -0.296 RESID 27 (N): H 8.406 8.406 8.636 -0.230 RESID 28 (W): HA 5.583 5.583 5.464 0.119 RESID 28 (W): H 8.085 8.085 8.240 -0.155 RESID 29 (C): HA 4.597 4.597 4.705 -0.108 RESID 29 (C): H 8.582 8.582 9.156 -0.574 RESID 30 (K): HA 4.722 4.722 4.644 0.078 RESID 30 (K): H 8.899 8.899 9.085 -0.186 RESID 31 (L): HA 4.327 4.327 4.486 -0.159 RESID 31 (L): H 8.377 8.377 8.670 -0.293 RESID 32 (H): HA 4.508 4.508 4.844 -0.336 RESID 32 (H): H 8.347 8.347 8.673 -0.326 N HA C CA CB H RESID 3 (L): ----- 0.060 ----- ----- ----- -0.446 RESID 4 (K): ----- -0.449 ----- ----- ----- -1.200 RESID 5 (F): ----- -0.688 ----- ----- ----- -0.256 RESID 6 (G): ----- ----- ----- ----- ----- 0.169 RESID 7 (W): ----- -0.166 ----- ----- ----- 0.331 RESID 8 (K): ----- -0.241 ----- ----- ----- -0.132 RESID 9 (C): ----- 0.017 ----- ----- ----- -0.344 RESID 10 (N): ----- -0.152 ----- ----- ----- 0.487 RESID 11 (P): ----- -0.533 ----- ----- ----- ----- RESID 12 (R): ----- -0.260 ----- ----- ----- -0.562 RESID 13 (N): ----- -0.219 ----- ----- ----- -0.360 RESID 14 (D): ----- -0.585 ----- ----- ----- 0.039 RESID 15 (K): ----- 0.008 ----- ----- ----- -0.579 RESID 16 (C): ----- -0.041 ----- ----- ----- 0.864 RESID 17 (C): ----- 0.010 ----- ----- ----- 0.923 RESID 18 (S): ----- -0.093 ----- ----- ----- -0.595 RESID 19 (G): ----- ----- ----- ----- ----- 0.006 RESID 20 (L): ----- 0.002 ----- ----- ----- 0.376 RESID 21 (K): ----- -0.232 ----- ----- ----- -0.129 RESID 22 (C): ----- -0.240 ----- ----- ----- 0.924 RESID 23 (G): ----- ----- ----- ----- ----- -0.473 RESID 24 (S): ----- -0.249 ----- ----- ----- -0.090 RESID 25 (N): ----- -0.036 ----- ----- ----- 0.337 RESID 26 (H): ----- -0.001 ----- ----- ----- -0.595 RESID 27 (N): ----- -0.296 ----- ----- ----- -0.230 RESID 28 (W): ----- 0.119 ----- ----- ----- -0.155 RESID 29 (C): ----- -0.108 ----- ----- ----- -0.574 RESID 30 (K): ----- 0.078 ----- ----- ----- -0.186 RESID 31 (L): ----- -0.159 ----- ----- ----- -0.293 RESID 32 (H): ----- -0.336 ----- ----- ----- -0.326 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 34 Average Difference: 0.139 +/- 0.245 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: 0.495 ppm Count: 30 Average Difference: 0.095 +/- 0.494 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.681 0.192 RESID 2 (C): H 8.525 8.525 8.219 0.306 RESID 3 (L): HA 4.224 4.224 4.246 -0.022 RESID 3 (L): H 8.461 8.461 8.783 -0.322 RESID 4 (K): HA 3.644 3.644 4.130 -0.486 RESID 4 (K): H 5.315 5.315 6.788 -1.473 RESID 5 (F): HA 3.669 3.669 4.386 -0.717 RESID 5 (F): H 8.145 8.145 8.400 -0.255 RESID 6 (G): H 8.767 8.767 8.558 0.209 RESID 7 (W): HA 4.573 4.573 4.667 -0.094 RESID 7 (W): H 8.312 8.312 8.037 0.275 RESID 8 (K): HA 4.556 4.556 4.571 -0.015 RESID 8 (K): H 8.354 8.354 8.429 -0.075 RESID 9 (C): HA 4.803 4.803 4.812 -0.009 RESID 9 (C): H 8.173 8.173 9.117 -0.944 RESID 10 (N): HA 5.069 5.069 5.211 -0.142 RESID 10 (N): H 9.087 9.087 8.282 0.805 RESID 11 (P): HA 3.827 3.827 4.244 -0.417 RESID 12 (R): HA 4.145 4.145 4.379 -0.234 RESID 12 (R): H 7.640 7.640 8.256 -0.616 RESID 13 (N): HA 4.550 4.550 4.784 -0.234 RESID 13 (N): H 7.325 7.325 7.433 -0.108 RESID 14 (D): HA 4.141 4.141 4.745 -0.604 RESID 14 (D): H 8.572 8.572 8.602 -0.030 RESID 15 (K): HA 4.613 4.613 4.620 -0.007 RESID 15 (K): H 7.978 7.978 8.547 -0.569 RESID 16 (C): HA 4.812 4.812 4.742 0.070 RESID 16 (C): H 9.266 9.266 8.258 1.008 RESID 17 (C): HA 4.343 4.343 4.341 0.002 RESID 17 (C): H 9.389 9.389 8.443 0.946 RESID 18 (S): HA 4.162 4.162 4.282 -0.120 RESID 18 (S): H 8.154 8.154 8.681 -0.527 RESID 19 (G): H 8.800 8.800 8.836 -0.036 RESID 20 (L): HA 5.241 5.241 5.323 -0.082 RESID 20 (L): H 8.238 8.238 7.532 0.706 RESID 21 (K): HA 4.458 4.458 4.664 -0.206 RESID 21 (K): H 9.074 9.074 9.021 0.053 RESID 22 (C): HA 4.470 4.470 4.953 -0.483 RESID 22 (C): H 10.197 10.197 9.287 0.910 RESID 23 (G): H 8.304 8.304 8.863 -0.559 RESID 24 (S): HA 4.043 4.043 4.381 -0.338 RESID 24 (S): H 8.423 8.423 8.447 -0.024 RESID 25 (N): HA 4.435 4.435 4.452 -0.017 RESID 25 (N): H 8.302 8.302 8.211 0.091 RESID 26 (H): HA 4.357 4.357 4.350 0.007 RESID 26 (H): H 7.541 7.541 7.616 -0.075 RESID 27 (N): HA 4.536 4.536 4.791 -0.255 RESID 27 (N): H 8.406 8.406 8.633 -0.227 RESID 28 (W): HA 5.583 5.583 5.487 0.096 RESID 28 (W): H 8.085 8.085 7.074 1.011 RESID 29 (C): HA 4.597 4.597 4.708 -0.111 RESID 29 (C): H 8.582 8.582 9.184 -0.602 RESID 30 (K): HA 4.722 4.722 5.237 -0.515 RESID 30 (K): H 8.899 8.899 9.180 -0.281 RESID 31 (L): HA 4.327 4.327 4.335 -0.008 RESID 31 (L): H 8.377 8.377 8.890 -0.513 RESID 32 (H): HA 4.508 4.508 4.582 -0.074 RESID 32 (H): H 8.347 8.347 8.457 -0.110 N HA C CA CB H RESID 3 (L): ----- -0.022 ----- ----- ----- -0.322 RESID 4 (K): ----- -0.486 ----- ----- ----- -1.473 RESID 5 (F): ----- -0.717 ----- ----- ----- -0.255 RESID 6 (G): ----- ----- ----- ----- ----- 0.209 RESID 7 (W): ----- -0.094 ----- ----- ----- 0.275 RESID 8 (K): ----- -0.015 ----- ----- ----- -0.075 RESID 9 (C): ----- -0.009 ----- ----- ----- -0.944 RESID 10 (N): ----- -0.142 ----- ----- ----- 0.805 RESID 11 (P): ----- -0.417 ----- ----- ----- ----- RESID 12 (R): ----- -0.234 ----- ----- ----- -0.616 RESID 13 (N): ----- -0.234 ----- ----- ----- -0.108 RESID 14 (D): ----- -0.604 ----- ----- ----- -0.030 RESID 15 (K): ----- -0.007 ----- ----- ----- -0.569 RESID 16 (C): ----- 0.070 ----- ----- ----- 1.008 RESID 17 (C): ----- 0.002 ----- ----- ----- 0.946 RESID 18 (S): ----- -0.120 ----- ----- ----- -0.527 RESID 19 (G): ----- ----- ----- ----- ----- -0.036 RESID 20 (L): ----- -0.082 ----- ----- ----- 0.706 RESID 21 (K): ----- -0.206 ----- ----- ----- 0.053 RESID 22 (C): ----- -0.483 ----- ----- ----- 0.910 RESID 23 (G): ----- ----- ----- ----- ----- -0.559 RESID 24 (S): ----- -0.338 ----- ----- ----- -0.024 RESID 25 (N): ----- -0.017 ----- ----- ----- 0.091 RESID 26 (H): ----- 0.007 ----- ----- ----- -0.075 RESID 27 (N): ----- -0.255 ----- ----- ----- -0.227 RESID 28 (W): ----- 0.096 ----- ----- ----- 1.011 RESID 29 (C): ----- -0.111 ----- ----- ----- -0.602 RESID 30 (K): ----- -0.515 ----- ----- ----- -0.281 RESID 31 (L): ----- -0.008 ----- ----- ----- -0.513 RESID 32 (H): ----- -0.074 ----- ----- ----- -0.110 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 34 Average Difference: 0.094 +/- 0.319 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: 0.590 ppm Count: 30 Average Difference: 0.034 +/- 0.599 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.690 0.183 RESID 2 (C): H 8.525 8.525 8.232 0.293 RESID 3 (L): HA 4.224 4.224 4.221 0.003 RESID 3 (L): H 8.461 8.461 8.743 -0.282 RESID 4 (K): HA 3.644 3.644 4.071 -0.427 RESID 4 (K): H 5.315 5.315 6.998 -1.683 RESID 5 (F): HA 3.669 3.669 4.299 -0.630 RESID 5 (F): H 8.145 8.145 8.204 -0.059 RESID 6 (G): H 8.767 8.767 8.632 0.135 RESID 7 (W): HA 4.573 4.573 4.799 -0.226 RESID 7 (W): H 8.312 8.312 7.833 0.479 RESID 8 (K): HA 4.556 4.556 4.668 -0.112 RESID 8 (K): H 8.354 8.354 8.434 -0.080 RESID 9 (C): HA 4.803 4.803 4.870 -0.067 RESID 9 (C): H 8.173 8.173 8.957 -0.784 RESID 10 (N): HA 5.069 5.069 5.013 0.056 RESID 10 (N): H 9.087 9.087 8.745 0.342 RESID 11 (P): HA 3.827 3.827 4.158 -0.331 RESID 12 (R): HA 4.145 4.145 4.426 -0.281 RESID 12 (R): H 7.640 7.640 8.319 -0.679 RESID 13 (N): HA 4.550 4.550 4.776 -0.226 RESID 13 (N): H 7.325 7.325 7.751 -0.426 RESID 14 (D): HA 4.141 4.141 4.624 -0.483 RESID 14 (D): H 8.572 8.572 8.693 -0.121 RESID 15 (K): HA 4.613 4.613 4.640 -0.027 RESID 15 (K): H 7.978 7.978 8.648 -0.670 RESID 16 (C): HA 4.812 4.812 4.796 0.016 RESID 16 (C): H 9.266 9.266 8.336 0.930 RESID 17 (C): HA 4.343 4.343 4.353 -0.010 RESID 17 (C): H 9.389 9.389 8.497 0.892 RESID 18 (S): HA 4.162 4.162 4.165 -0.003 RESID 18 (S): H 8.154 8.154 8.805 -0.651 RESID 19 (G): H 8.800 8.800 8.686 0.114 RESID 20 (L): HA 5.241 5.241 4.941 0.300 RESID 20 (L): H 8.238 8.238 7.708 0.530 RESID 21 (K): HA 4.458 4.458 4.878 -0.420 RESID 21 (K): H 9.074 9.074 9.240 -0.166 RESID 22 (C): HA 4.470 4.470 4.951 -0.481 RESID 22 (C): H 10.197 10.197 9.539 0.658 RESID 23 (G): H 8.304 8.304 8.278 0.026 RESID 24 (S): HA 4.043 4.043 4.389 -0.346 RESID 24 (S): H 8.423 8.423 8.527 -0.104 RESID 25 (N): HA 4.435 4.435 4.597 -0.162 RESID 25 (N): H 8.302 8.302 8.421 -0.119 RESID 26 (H): HA 4.357 4.357 4.360 -0.003 RESID 26 (H): H 7.541 7.541 7.583 -0.042 RESID 27 (N): HA 4.536 4.536 4.639 -0.103 RESID 27 (N): H 8.406 8.406 8.131 0.275 RESID 28 (W): HA 5.583 5.583 5.415 0.168 RESID 28 (W): H 8.085 8.085 7.156 0.929 RESID 29 (C): HA 4.597 4.597 4.870 -0.273 RESID 29 (C): H 8.582 8.582 9.208 -0.626 RESID 30 (K): HA 4.722 4.722 4.609 0.113 RESID 30 (K): H 8.899 8.899 8.961 -0.062 RESID 31 (L): HA 4.327 4.327 4.294 0.033 RESID 31 (L): H 8.377 8.377 8.738 -0.361 RESID 32 (H): HA 4.508 4.508 4.485 0.023 RESID 32 (H): H 8.347 8.347 8.355 -0.008 N HA C CA CB H RESID 3 (L): ----- 0.003 ----- ----- ----- -0.282 RESID 4 (K): ----- -0.427 ----- ----- ----- -1.683 RESID 5 (F): ----- -0.630 ----- ----- ----- -0.059 RESID 6 (G): ----- ----- ----- ----- ----- 0.135 RESID 7 (W): ----- -0.226 ----- ----- ----- 0.479 RESID 8 (K): ----- -0.112 ----- ----- ----- -0.080 RESID 9 (C): ----- -0.067 ----- ----- ----- -0.784 RESID 10 (N): ----- 0.056 ----- ----- ----- 0.342 RESID 11 (P): ----- -0.331 ----- ----- ----- ----- RESID 12 (R): ----- -0.281 ----- ----- ----- -0.679 RESID 13 (N): ----- -0.226 ----- ----- ----- -0.426 RESID 14 (D): ----- -0.483 ----- ----- ----- -0.121 RESID 15 (K): ----- -0.027 ----- ----- ----- -0.670 RESID 16 (C): ----- 0.016 ----- ----- ----- 0.930 RESID 17 (C): ----- -0.010 ----- ----- ----- 0.892 RESID 18 (S): ----- -0.003 ----- ----- ----- -0.651 RESID 19 (G): ----- ----- ----- ----- ----- 0.114 RESID 20 (L): ----- 0.300 ----- ----- ----- 0.530 RESID 21 (K): ----- -0.420 ----- ----- ----- -0.166 RESID 22 (C): ----- -0.481 ----- ----- ----- 0.658 RESID 23 (G): ----- ----- ----- ----- ----- 0.026 RESID 24 (S): ----- -0.346 ----- ----- ----- -0.104 RESID 25 (N): ----- -0.162 ----- ----- ----- -0.119 RESID 26 (H): ----- -0.003 ----- ----- ----- -0.042 RESID 27 (N): ----- -0.103 ----- ----- ----- 0.275 RESID 28 (W): ----- 0.168 ----- ----- ----- 0.929 RESID 29 (C): ----- -0.273 ----- ----- ----- -0.626 RESID 30 (K): ----- 0.113 ----- ----- ----- -0.062 RESID 31 (L): ----- 0.033 ----- ----- ----- -0.361 RESID 32 (H): ----- 0.023 ----- ----- ----- -0.008 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 34 Average Difference: 0.100 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 30 Average Difference: 0.044 +/- 0.568 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.740 0.133 RESID 2 (C): H 8.525 8.525 8.329 0.196 RESID 3 (L): HA 4.224 4.224 4.142 0.082 RESID 3 (L): H 8.461 8.461 8.622 -0.161 RESID 4 (K): HA 3.644 3.644 4.126 -0.482 RESID 4 (K): H 5.315 5.315 6.607 -1.292 RESID 5 (F): HA 3.669 3.669 4.278 -0.609 RESID 5 (F): H 8.145 8.145 8.415 -0.270 RESID 6 (G): H 8.767 8.767 8.478 0.289 RESID 7 (W): HA 4.573 4.573 4.667 -0.094 RESID 7 (W): H 8.312 8.312 8.093 0.219 RESID 8 (K): HA 4.556 4.556 4.924 -0.368 RESID 8 (K): H 8.354 8.354 8.422 -0.068 RESID 9 (C): HA 4.803 4.803 4.835 -0.032 RESID 9 (C): H 8.173 8.173 8.795 -0.622 RESID 10 (N): HA 5.069 5.069 5.244 -0.175 RESID 10 (N): H 9.087 9.087 8.598 0.489 RESID 11 (P): HA 3.827 3.827 4.328 -0.501 RESID 12 (R): HA 4.145 4.145 4.324 -0.179 RESID 12 (R): H 7.640 7.640 8.242 -0.602 RESID 13 (N): HA 4.550 4.550 4.796 -0.246 RESID 13 (N): H 7.325 7.325 7.865 -0.540 RESID 14 (D): HA 4.141 4.141 4.622 -0.481 RESID 14 (D): H 8.572 8.572 8.498 0.074 RESID 15 (K): HA 4.613 4.613 4.607 0.006 RESID 15 (K): H 7.978 7.978 8.537 -0.559 RESID 16 (C): HA 4.812 4.812 4.916 -0.104 RESID 16 (C): H 9.266 9.266 8.192 1.074 RESID 17 (C): HA 4.343 4.343 4.294 0.049 RESID 17 (C): H 9.389 9.389 8.589 0.800 RESID 18 (S): HA 4.162 4.162 4.281 -0.119 RESID 18 (S): H 8.154 8.154 8.676 -0.522 RESID 19 (G): H 8.800 8.800 8.787 0.013 RESID 20 (L): HA 5.241 5.241 5.237 0.004 RESID 20 (L): H 8.238 8.238 7.529 0.709 RESID 21 (K): HA 4.458 4.458 4.754 -0.296 RESID 21 (K): H 9.074 9.074 9.182 -0.108 RESID 22 (C): HA 4.470 4.470 5.078 -0.608 RESID 22 (C): H 10.197 10.197 9.362 0.835 RESID 23 (G): H 8.304 8.304 8.213 0.091 RESID 24 (S): HA 4.043 4.043 4.450 -0.407 RESID 24 (S): H 8.423 8.423 8.283 0.140 RESID 25 (N): HA 4.435 4.435 4.464 -0.029 RESID 25 (N): H 8.302 8.302 8.120 0.182 RESID 26 (H): HA 4.357 4.357 4.561 -0.204 RESID 26 (H): H 7.541 7.541 7.743 -0.202 RESID 27 (N): HA 4.536 4.536 4.812 -0.276 RESID 27 (N): H 8.406 8.406 8.424 -0.018 RESID 28 (W): HA 5.583 5.583 5.487 0.096 RESID 28 (W): H 8.085 8.085 7.254 0.831 RESID 29 (C): HA 4.597 4.597 4.906 -0.309 RESID 29 (C): H 8.582 8.582 8.864 -0.282 RESID 30 (K): HA 4.722 4.722 4.723 -0.001 RESID 30 (K): H 8.899 8.899 8.974 -0.075 RESID 31 (L): HA 4.327 4.327 4.532 -0.205 RESID 31 (L): H 8.377 8.377 8.621 -0.244 RESID 32 (H): HA 4.508 4.508 4.695 -0.187 RESID 32 (H): H 8.347 8.347 8.440 -0.093 N HA C CA CB H RESID 3 (L): ----- 0.082 ----- ----- ----- -0.161 RESID 4 (K): ----- -0.482 ----- ----- ----- -1.292 RESID 5 (F): ----- -0.609 ----- ----- ----- -0.270 RESID 6 (G): ----- ----- ----- ----- ----- 0.289 RESID 7 (W): ----- -0.094 ----- ----- ----- 0.219 RESID 8 (K): ----- -0.368 ----- ----- ----- -0.068 RESID 9 (C): ----- -0.032 ----- ----- ----- -0.622 RESID 10 (N): ----- -0.175 ----- ----- ----- 0.489 RESID 11 (P): ----- -0.501 ----- ----- ----- ----- RESID 12 (R): ----- -0.179 ----- ----- ----- -0.602 RESID 13 (N): ----- -0.246 ----- ----- ----- -0.540 RESID 14 (D): ----- -0.481 ----- ----- ----- 0.074 RESID 15 (K): ----- 0.006 ----- ----- ----- -0.559 RESID 16 (C): ----- -0.104 ----- ----- ----- 1.074 RESID 17 (C): ----- 0.049 ----- ----- ----- 0.800 RESID 18 (S): ----- -0.119 ----- ----- ----- -0.522 RESID 19 (G): ----- ----- ----- ----- ----- 0.013 RESID 20 (L): ----- 0.004 ----- ----- ----- 0.709 RESID 21 (K): ----- -0.296 ----- ----- ----- -0.108 RESID 22 (C): ----- -0.608 ----- ----- ----- 0.835 RESID 23 (G): ----- ----- ----- ----- ----- 0.091 RESID 24 (S): ----- -0.407 ----- ----- ----- 0.140 RESID 25 (N): ----- -0.029 ----- ----- ----- 0.182 RESID 26 (H): ----- -0.204 ----- ----- ----- -0.202 RESID 27 (N): ----- -0.276 ----- ----- ----- -0.018 RESID 28 (W): ----- 0.096 ----- ----- ----- 0.831 RESID 29 (C): ----- -0.309 ----- ----- ----- -0.282 RESID 30 (K): ----- -0.001 ----- ----- ----- -0.075 RESID 31 (L): ----- -0.205 ----- ----- ----- -0.244 RESID 32 (H): ----- -0.187 ----- ----- ----- -0.093 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: 34 Average Difference: 0.154 +/- 0.278 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: 0.509 ppm Count: 30 Average Difference: -0.009 +/- 0.517 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.723 0.150 RESID 2 (C): H 8.525 8.525 8.390 0.135 RESID 3 (L): HA 4.224 4.224 4.005 0.219 RESID 3 (L): H 8.461 8.461 8.739 -0.278 RESID 4 (K): HA 3.644 3.644 4.201 -0.557 RESID 4 (K): H 5.315 5.315 6.587 -1.272 RESID 5 (F): HA 3.669 3.669 4.318 -0.649 RESID 5 (F): H 8.145 8.145 8.480 -0.335 RESID 6 (G): H 8.767 8.767 8.600 0.167 RESID 7 (W): HA 4.573 4.573 4.730 -0.157 RESID 7 (W): H 8.312 8.312 8.225 0.087 RESID 8 (K): HA 4.556 4.556 5.112 -0.556 RESID 8 (K): H 8.354 8.354 8.215 0.139 RESID 9 (C): HA 4.803 4.803 4.803 -0.000 RESID 9 (C): H 8.173 8.173 8.954 -0.781 RESID 10 (N): HA 5.069 5.069 5.163 -0.094 RESID 10 (N): H 9.087 9.087 8.654 0.433 RESID 11 (P): HA 3.827 3.827 4.350 -0.523 RESID 12 (R): HA 4.145 4.145 4.399 -0.254 RESID 12 (R): H 7.640 7.640 8.068 -0.428 RESID 13 (N): HA 4.550 4.550 4.779 -0.229 RESID 13 (N): H 7.325 7.325 7.771 -0.446 RESID 14 (D): HA 4.141 4.141 4.741 -0.600 RESID 14 (D): H 8.572 8.572 8.570 0.002 RESID 15 (K): HA 4.613 4.613 4.610 0.003 RESID 15 (K): H 7.978 7.978 8.559 -0.581 RESID 16 (C): HA 4.812 4.812 4.848 -0.036 RESID 16 (C): H 9.266 9.266 8.128 1.138 RESID 17 (C): HA 4.343 4.343 4.315 0.028 RESID 17 (C): H 9.389 9.389 8.645 0.744 RESID 18 (S): HA 4.162 4.162 4.223 -0.061 RESID 18 (S): H 8.154 8.154 8.746 -0.592 RESID 19 (G): H 8.800 8.800 8.807 -0.007 RESID 20 (L): HA 5.241 5.241 5.191 0.050 RESID 20 (L): H 8.238 8.238 7.700 0.538 RESID 21 (K): HA 4.458 4.458 4.710 -0.252 RESID 21 (K): H 9.074 9.074 9.154 -0.080 RESID 22 (C): HA 4.470 4.470 4.756 -0.286 RESID 22 (C): H 10.197 10.197 9.522 0.675 RESID 23 (G): H 8.304 8.304 8.855 -0.551 RESID 24 (S): HA 4.043 4.043 4.315 -0.272 RESID 24 (S): H 8.423 8.423 8.443 -0.020 RESID 25 (N): HA 4.435 4.435 4.659 -0.224 RESID 25 (N): H 8.302 8.302 8.578 -0.276 RESID 26 (H): HA 4.357 4.357 4.419 -0.062 RESID 26 (H): H 7.541 7.541 8.196 -0.655 RESID 27 (N): HA 4.536 4.536 4.820 -0.284 RESID 27 (N): H 8.406 8.406 8.113 0.293 RESID 28 (W): HA 5.583 5.583 5.565 0.018 RESID 28 (W): H 8.085 8.085 7.303 0.782 RESID 29 (C): HA 4.597 4.597 4.637 -0.040 RESID 29 (C): H 8.582 8.582 9.129 -0.547 RESID 30 (K): HA 4.722 4.722 4.956 -0.234 RESID 30 (K): H 8.899 8.899 8.888 0.011 RESID 31 (L): HA 4.327 4.327 4.359 -0.032 RESID 31 (L): H 8.377 8.377 8.727 -0.350 RESID 32 (H): HA 4.508 4.508 4.550 -0.042 RESID 32 (H): H 8.347 8.347 8.527 -0.180 N HA C CA CB H RESID 3 (L): ----- 0.219 ----- ----- ----- -0.278 RESID 4 (K): ----- -0.557 ----- ----- ----- -1.272 RESID 5 (F): ----- -0.649 ----- ----- ----- -0.335 RESID 6 (G): ----- ----- ----- ----- ----- 0.167 RESID 7 (W): ----- -0.157 ----- ----- ----- 0.087 RESID 8 (K): ----- -0.556 ----- ----- ----- 0.139 RESID 9 (C): ----- -0.000 ----- ----- ----- -0.781 RESID 10 (N): ----- -0.094 ----- ----- ----- 0.433 RESID 11 (P): ----- -0.523 ----- ----- ----- ----- RESID 12 (R): ----- -0.254 ----- ----- ----- -0.428 RESID 13 (N): ----- -0.229 ----- ----- ----- -0.446 RESID 14 (D): ----- -0.600 ----- ----- ----- 0.002 RESID 15 (K): ----- 0.003 ----- ----- ----- -0.581 RESID 16 (C): ----- -0.036 ----- ----- ----- 1.138 RESID 17 (C): ----- 0.028 ----- ----- ----- 0.744 RESID 18 (S): ----- -0.061 ----- ----- ----- -0.592 RESID 19 (G): ----- ----- ----- ----- ----- -0.007 RESID 20 (L): ----- 0.050 ----- ----- ----- 0.538 RESID 21 (K): ----- -0.252 ----- ----- ----- -0.080 RESID 22 (C): ----- -0.286 ----- ----- ----- 0.675 RESID 23 (G): ----- ----- ----- ----- ----- -0.551 RESID 24 (S): ----- -0.272 ----- ----- ----- -0.020 RESID 25 (N): ----- -0.224 ----- ----- ----- -0.276 RESID 26 (H): ----- -0.062 ----- ----- ----- -0.655 RESID 27 (N): ----- -0.284 ----- ----- ----- 0.293 RESID 28 (W): ----- 0.018 ----- ----- ----- 0.782 RESID 29 (C): ----- -0.040 ----- ----- ----- -0.547 RESID 30 (K): ----- -0.234 ----- ----- ----- 0.011 RESID 31 (L): ----- -0.032 ----- ----- ----- -0.350 RESID 32 (H): ----- -0.042 ----- ----- ----- -0.180 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 34 Average Difference: 0.135 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 30 Average Difference: 0.074 +/- 0.530 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 5.174 -0.301 RESID 2 (C): H 8.525 8.525 8.306 0.219 RESID 3 (L): HA 4.224 4.224 4.355 -0.131 RESID 3 (L): H 8.461 8.461 8.801 -0.340 RESID 4 (K): HA 3.644 3.644 4.044 -0.400 RESID 4 (K): H 5.315 5.315 7.017 -1.702 RESID 5 (F): HA 3.669 3.669 4.277 -0.608 RESID 5 (F): H 8.145 8.145 8.237 -0.092 RESID 6 (G): H 8.767 8.767 8.457 0.310 RESID 7 (W): HA 4.573 4.573 4.697 -0.124 RESID 7 (W): H 8.312 8.312 8.005 0.307 RESID 8 (K): HA 4.556 4.556 4.658 -0.102 RESID 8 (K): H 8.354 8.354 8.512 -0.158 RESID 9 (C): HA 4.803 4.803 4.805 -0.002 RESID 9 (C): H 8.173 8.173 8.755 -0.582 RESID 10 (N): HA 5.069 5.069 5.043 0.026 RESID 10 (N): H 9.087 9.087 8.770 0.317 RESID 11 (P): HA 3.827 3.827 4.358 -0.531 RESID 12 (R): HA 4.145 4.145 4.270 -0.125 RESID 12 (R): H 7.640 7.640 8.289 -0.649 RESID 13 (N): HA 4.550 4.550 4.810 -0.260 RESID 13 (N): H 7.325 7.325 7.711 -0.386 RESID 14 (D): HA 4.141 4.141 4.554 -0.413 RESID 14 (D): H 8.572 8.572 8.592 -0.020 RESID 15 (K): HA 4.613 4.613 4.577 0.036 RESID 15 (K): H 7.978 7.978 8.432 -0.454 RESID 16 (C): HA 4.812 4.812 4.775 0.037 RESID 16 (C): H 9.266 9.266 8.416 0.850 RESID 17 (C): HA 4.343 4.343 4.427 -0.084 RESID 17 (C): H 9.389 9.389 8.479 0.910 RESID 18 (S): HA 4.162 4.162 4.233 -0.071 RESID 18 (S): H 8.154 8.154 8.655 -0.501 RESID 19 (G): H 8.800 8.800 8.734 0.066 RESID 20 (L): HA 5.241 5.241 5.197 0.044 RESID 20 (L): H 8.238 8.238 7.468 0.770 RESID 21 (K): HA 4.458 4.458 4.758 -0.300 RESID 21 (K): H 9.074 9.074 9.309 -0.235 RESID 22 (C): HA 4.470 4.470 4.610 -0.140 RESID 22 (C): H 10.197 10.197 9.188 1.010 RESID 23 (G): H 8.304 8.304 8.756 -0.452 RESID 24 (S): HA 4.043 4.043 4.338 -0.295 RESID 24 (S): H 8.423 8.423 8.735 -0.312 RESID 25 (N): HA 4.435 4.435 4.518 -0.083 RESID 25 (N): H 8.302 8.302 8.161 0.141 RESID 26 (H): HA 4.357 4.357 4.424 -0.067 RESID 26 (H): H 7.541 7.541 8.065 -0.524 RESID 27 (N): HA 4.536 4.536 4.992 -0.456 RESID 27 (N): H 8.406 8.406 8.703 -0.297 RESID 28 (W): HA 5.583 5.583 5.478 0.105 RESID 28 (W): H 8.085 8.085 8.307 -0.222 RESID 29 (C): HA 4.597 4.597 4.825 -0.228 RESID 29 (C): H 8.582 8.582 9.277 -0.695 RESID 30 (K): HA 4.722 4.722 4.996 -0.274 RESID 30 (K): H 8.899 8.899 9.110 -0.211 RESID 31 (L): HA 4.327 4.327 4.409 -0.082 RESID 31 (L): H 8.377 8.377 8.741 -0.364 RESID 32 (H): HA 4.508 4.508 4.594 -0.086 RESID 32 (H): H 8.347 8.347 8.413 -0.066 N HA C CA CB H RESID 3 (L): ----- -0.131 ----- ----- ----- -0.340 RESID 4 (K): ----- -0.400 ----- ----- ----- -1.702 RESID 5 (F): ----- -0.608 ----- ----- ----- -0.092 RESID 6 (G): ----- ----- ----- ----- ----- 0.310 RESID 7 (W): ----- -0.124 ----- ----- ----- 0.307 RESID 8 (K): ----- -0.102 ----- ----- ----- -0.158 RESID 9 (C): ----- -0.002 ----- ----- ----- -0.582 RESID 10 (N): ----- 0.026 ----- ----- ----- 0.317 RESID 11 (P): ----- -0.531 ----- ----- ----- ----- RESID 12 (R): ----- -0.125 ----- ----- ----- -0.649 RESID 13 (N): ----- -0.260 ----- ----- ----- -0.386 RESID 14 (D): ----- -0.413 ----- ----- ----- -0.020 RESID 15 (K): ----- 0.036 ----- ----- ----- -0.454 RESID 16 (C): ----- 0.037 ----- ----- ----- 0.850 RESID 17 (C): ----- -0.084 ----- ----- ----- 0.910 RESID 18 (S): ----- -0.071 ----- ----- ----- -0.501 RESID 19 (G): ----- ----- ----- ----- ----- 0.066 RESID 20 (L): ----- 0.044 ----- ----- ----- 0.770 RESID 21 (K): ----- -0.300 ----- ----- ----- -0.235 RESID 22 (C): ----- -0.140 ----- ----- ----- 1.010 RESID 23 (G): ----- ----- ----- ----- ----- -0.452 RESID 24 (S): ----- -0.295 ----- ----- ----- -0.312 RESID 25 (N): ----- -0.083 ----- ----- ----- 0.141 RESID 26 (H): ----- -0.067 ----- ----- ----- -0.524 RESID 27 (N): ----- -0.456 ----- ----- ----- -0.297 RESID 28 (W): ----- 0.105 ----- ----- ----- -0.222 RESID 29 (C): ----- -0.228 ----- ----- ----- -0.695 RESID 30 (K): ----- -0.274 ----- ----- ----- -0.211 RESID 31 (L): ----- -0.082 ----- ----- ----- -0.364 RESID 32 (H): ----- -0.086 ----- ----- ----- -0.066 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 34 Average Difference: 0.134 +/- 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: 0.559 ppm Count: 30 Average Difference: 0.112 +/- 0.557 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.724 0.149 RESID 2 (C): H 8.525 8.525 8.424 0.101 RESID 3 (L): HA 4.224 4.224 4.143 0.081 RESID 3 (L): H 8.461 8.461 8.405 0.056 RESID 4 (K): HA 3.644 3.644 4.038 -0.394 RESID 4 (K): H 5.315 5.315 6.860 -1.545 RESID 5 (F): HA 3.669 3.669 4.107 -0.438 RESID 5 (F): H 8.145 8.145 8.195 -0.050 RESID 6 (G): H 8.767 8.767 8.425 0.342 RESID 7 (W): HA 4.573 4.573 4.786 -0.213 RESID 7 (W): H 8.312 8.312 7.771 0.541 RESID 8 (K): HA 4.556 4.556 4.696 -0.140 RESID 8 (K): H 8.354 8.354 8.340 0.014 RESID 9 (C): HA 4.803 4.803 4.893 -0.090 RESID 9 (C): H 8.173 8.173 8.616 -0.443 RESID 10 (N): HA 5.069 5.069 5.104 -0.035 RESID 10 (N): H 9.087 9.087 8.652 0.435 RESID 11 (P): HA 3.827 3.827 4.392 -0.565 RESID 12 (R): HA 4.145 4.145 4.342 -0.197 RESID 12 (R): H 7.640 7.640 8.302 -0.662 RESID 13 (N): HA 4.550 4.550 4.777 -0.227 RESID 13 (N): H 7.325 7.325 7.595 -0.270 RESID 14 (D): HA 4.141 4.141 4.672 -0.531 RESID 14 (D): H 8.572 8.572 8.471 0.101 RESID 15 (K): HA 4.613 4.613 4.624 -0.011 RESID 15 (K): H 7.978 7.978 8.622 -0.644 RESID 16 (C): HA 4.812 4.812 4.833 -0.021 RESID 16 (C): H 9.266 9.266 8.513 0.753 RESID 17 (C): HA 4.343 4.343 4.316 0.027 RESID 17 (C): H 9.389 9.389 8.359 1.030 RESID 18 (S): HA 4.162 4.162 4.285 -0.123 RESID 18 (S): H 8.154 8.154 8.769 -0.615 RESID 19 (G): H 8.800 8.800 8.829 -0.029 RESID 20 (L): HA 5.241 5.241 5.068 0.173 RESID 20 (L): H 8.238 8.238 7.686 0.552 RESID 21 (K): HA 4.458 4.458 4.656 -0.198 RESID 21 (K): H 9.074 9.074 8.760 0.314 RESID 22 (C): HA 4.470 4.470 4.471 -0.001 RESID 22 (C): H 10.197 10.197 9.197 1.000 RESID 23 (G): H 8.304 8.304 9.146 -0.842 RESID 24 (S): HA 4.043 4.043 4.446 -0.403 RESID 24 (S): H 8.423 8.423 8.350 0.073 RESID 25 (N): HA 4.435 4.435 4.305 0.130 RESID 25 (N): H 8.302 8.302 8.976 -0.674 RESID 26 (H): HA 4.357 4.357 4.404 -0.047 RESID 26 (H): H 7.541 7.541 7.504 0.037 RESID 27 (N): HA 4.536 4.536 4.818 -0.282 RESID 27 (N): H 8.406 8.406 7.921 0.485 RESID 28 (W): HA 5.583 5.583 5.534 0.049 RESID 28 (W): H 8.085 8.085 7.125 0.960 RESID 29 (C): HA 4.597 4.597 5.218 -0.621 RESID 29 (C): H 8.582 8.582 9.129 -0.547 RESID 30 (K): HA 4.722 4.722 4.825 -0.103 RESID 30 (K): H 8.899 8.899 8.651 0.248 RESID 31 (L): HA 4.327 4.327 4.497 -0.170 RESID 31 (L): H 8.377 8.377 8.697 -0.320 RESID 32 (H): HA 4.508 4.508 4.752 -0.244 RESID 32 (H): H 8.347 8.347 8.659 -0.312 N HA C CA CB H RESID 3 (L): ----- 0.081 ----- ----- ----- 0.056 RESID 4 (K): ----- -0.394 ----- ----- ----- -1.545 RESID 5 (F): ----- -0.438 ----- ----- ----- -0.050 RESID 6 (G): ----- ----- ----- ----- ----- 0.342 RESID 7 (W): ----- -0.213 ----- ----- ----- 0.541 RESID 8 (K): ----- -0.140 ----- ----- ----- 0.014 RESID 9 (C): ----- -0.090 ----- ----- ----- -0.443 RESID 10 (N): ----- -0.035 ----- ----- ----- 0.435 RESID 11 (P): ----- -0.565 ----- ----- ----- ----- RESID 12 (R): ----- -0.197 ----- ----- ----- -0.662 RESID 13 (N): ----- -0.227 ----- ----- ----- -0.270 RESID 14 (D): ----- -0.531 ----- ----- ----- 0.101 RESID 15 (K): ----- -0.011 ----- ----- ----- -0.644 RESID 16 (C): ----- -0.021 ----- ----- ----- 0.753 RESID 17 (C): ----- 0.027 ----- ----- ----- 1.030 RESID 18 (S): ----- -0.123 ----- ----- ----- -0.615 RESID 19 (G): ----- ----- ----- ----- ----- -0.029 RESID 20 (L): ----- 0.173 ----- ----- ----- 0.552 RESID 21 (K): ----- -0.198 ----- ----- ----- 0.314 RESID 22 (C): ----- -0.001 ----- ----- ----- 1.000 RESID 23 (G): ----- ----- ----- ----- ----- -0.842 RESID 24 (S): ----- -0.403 ----- ----- ----- 0.073 RESID 25 (N): ----- 0.130 ----- ----- ----- -0.674 RESID 26 (H): ----- -0.047 ----- ----- ----- 0.037 RESID 27 (N): ----- -0.282 ----- ----- ----- 0.485 RESID 28 (W): ----- 0.049 ----- ----- ----- 0.960 RESID 29 (C): ----- -0.621 ----- ----- ----- -0.547 RESID 30 (K): ----- -0.103 ----- ----- ----- 0.248 RESID 31 (L): ----- -0.170 ----- ----- ----- -0.320 RESID 32 (H): ----- -0.244 ----- ----- ----- -0.312 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: 34 Average Difference: 0.116 +/- 0.267 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: 0.590 ppm Count: 30 Average Difference: -0.003 +/- 0.600 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (C): HA 4.873 4.873 4.920 -0.047 RESID 2 (C): H 8.525 8.525 8.396 0.129 RESID 3 (L): HA 4.224 4.224 4.321 -0.097 RESID 3 (L): H 8.461 8.461 8.591 -0.130 RESID 4 (K): HA 3.644 3.644 4.089 -0.445 RESID 4 (K): H 5.315 5.315 7.099 -1.784 RESID 5 (F): HA 3.669 3.669 4.254 -0.585 RESID 5 (F): H 8.145 8.145 8.168 -0.023 RESID 6 (G): H 8.767 8.767 8.433 0.334 RESID 7 (W): HA 4.573 4.573 4.800 -0.227 RESID 7 (W): H 8.312 8.312 7.815 0.497 RESID 8 (K): HA 4.556 4.556 5.174 -0.618 RESID 8 (K): H 8.354 8.354 8.363 -0.009 RESID 9 (C): HA 4.803 4.803 4.628 0.175 RESID 9 (C): H 8.173 8.173 8.994 -0.821 RESID 10 (N): HA 5.069 5.069 5.012 0.057 RESID 10 (N): H 9.087 9.087 8.667 0.420 RESID 11 (P): HA 3.827 3.827 4.263 -0.436 RESID 12 (R): HA 4.145 4.145 4.328 -0.183 RESID 12 (R): H 7.640 7.640 8.238 -0.598 RESID 13 (N): HA 4.550 4.550 4.762 -0.212 RESID 13 (N): H 7.325 7.325 7.600 -0.275 RESID 14 (D): HA 4.141 4.141 4.602 -0.461 RESID 14 (D): H 8.572 8.572 8.637 -0.065 RESID 15 (K): HA 4.613 4.613 4.647 -0.034 RESID 15 (K): H 7.978 7.978 8.548 -0.570 RESID 16 (C): HA 4.812 4.812 4.827 -0.015 RESID 16 (C): H 9.266 9.266 8.539 0.727 RESID 17 (C): HA 4.343 4.343 4.349 -0.006 RESID 17 (C): H 9.389 9.389 8.435 0.954 RESID 18 (S): HA 4.162 4.162 4.268 -0.106 RESID 18 (S): H 8.154 8.154 8.708 -0.554 RESID 19 (G): H 8.800 8.800 8.742 0.058 RESID 20 (L): HA 5.241 5.241 5.023 0.218 RESID 20 (L): H 8.238 8.238 7.733 0.505 RESID 21 (K): HA 4.458 4.458 4.532 -0.074 RESID 21 (K): H 9.074 9.074 8.662 0.412 RESID 22 (C): HA 4.470 4.470 4.789 -0.319 RESID 22 (C): H 10.197 10.197 9.231 0.966 RESID 23 (G): H 8.304 8.304 9.259 -0.955 RESID 24 (S): HA 4.043 4.043 4.391 -0.348 RESID 24 (S): H 8.423 8.423 8.371 0.052 RESID 25 (N): HA 4.435 4.435 4.350 0.085 RESID 25 (N): H 8.302 8.302 9.072 -0.770 RESID 26 (H): HA 4.357 4.357 4.533 -0.176 RESID 26 (H): H 7.541 7.541 7.625 -0.084 RESID 27 (N): HA 4.536 4.536 4.844 -0.308 RESID 27 (N): H 8.406 8.406 8.196 0.210 RESID 28 (W): HA 5.583 5.583 5.573 0.010 RESID 28 (W): H 8.085 8.085 7.307 0.778 RESID 29 (C): HA 4.597 4.597 5.137 -0.540 RESID 29 (C): H 8.582 8.582 8.717 -0.135 RESID 30 (K): HA 4.722 4.722 4.621 0.101 RESID 30 (K): H 8.899 8.899 8.741 0.158 RESID 31 (L): HA 4.327 4.327 4.479 -0.152 RESID 31 (L): H 8.377 8.377 8.603 -0.226 RESID 32 (H): HA 4.508 4.508 4.870 -0.362 RESID 32 (H): H 8.347 8.347 8.822 -0.475 N HA C CA CB H RESID 3 (L): ----- -0.097 ----- ----- ----- -0.130 RESID 4 (K): ----- -0.445 ----- ----- ----- -1.784 RESID 5 (F): ----- -0.585 ----- ----- ----- -0.023 RESID 6 (G): ----- ----- ----- ----- ----- 0.334 RESID 7 (W): ----- -0.227 ----- ----- ----- 0.497 RESID 8 (K): ----- -0.618 ----- ----- ----- -0.009 RESID 9 (C): ----- 0.175 ----- ----- ----- -0.821 RESID 10 (N): ----- 0.057 ----- ----- ----- 0.420 RESID 11 (P): ----- -0.436 ----- ----- ----- ----- RESID 12 (R): ----- -0.183 ----- ----- ----- -0.598 RESID 13 (N): ----- -0.212 ----- ----- ----- -0.275 RESID 14 (D): ----- -0.461 ----- ----- ----- -0.065 RESID 15 (K): ----- -0.034 ----- ----- ----- -0.570 RESID 16 (C): ----- -0.015 ----- ----- ----- 0.727 RESID 17 (C): ----- -0.006 ----- ----- ----- 0.954 RESID 18 (S): ----- -0.106 ----- ----- ----- -0.554 RESID 19 (G): ----- ----- ----- ----- ----- 0.058 RESID 20 (L): ----- 0.218 ----- ----- ----- 0.505 RESID 21 (K): ----- -0.074 ----- ----- ----- 0.412 RESID 22 (C): ----- -0.319 ----- ----- ----- 0.966 RESID 23 (G): ----- ----- ----- ----- ----- -0.955 RESID 24 (S): ----- -0.348 ----- ----- ----- 0.052 RESID 25 (N): ----- 0.085 ----- ----- ----- -0.770 RESID 26 (H): ----- -0.176 ----- ----- ----- -0.084 RESID 27 (N): ----- -0.308 ----- ----- ----- 0.210 RESID 28 (W): ----- 0.010 ----- ----- ----- 0.778 RESID 29 (C): ----- -0.540 ----- ----- ----- -0.135 RESID 30 (K): ----- 0.101 ----- ----- ----- 0.158 RESID 31 (L): ----- -0.152 ----- ----- ----- -0.226 RESID 32 (H): ----- -0.362 ----- ----- ----- -0.475 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.296 ppm Count: 34 Average Difference: 0.136 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 30 Average Difference: 0.042 +/- 0.608 ppm