For BMRB entry 17617: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 5.063 -0.274 RESID 2 (D): H 8.530 8.530 8.413 0.117 RESID 3 (I): HA 3.949 3.949 3.815 0.134 RESID 3 (I): H 8.313 8.313 8.454 -0.141 RESID 4 (N): HA 4.484 4.484 4.479 0.005 RESID 4 (N): H 8.143 8.143 9.069 -0.926 RESID 5 (T): HA 4.195 4.195 4.158 0.037 RESID 5 (T): H 7.898 7.898 7.719 0.179 RESID 6 (I): HA 3.655 3.655 3.933 -0.278 RESID 6 (I): H 7.524 7.524 7.825 -0.301 RESID 7 (K): HA 3.846 3.846 4.207 -0.361 RESID 7 (K): H 8.139 8.139 7.871 0.268 RESID 8 (S): HA 4.130 4.130 4.318 -0.188 RESID 8 (S): H 7.782 7.782 7.812 -0.030 RESID 9 (L): HA 4.026 4.026 4.107 -0.081 RESID 9 (L): H 7.975 7.975 7.319 0.656 RESID 10 (R): HA 3.908 3.908 4.241 -0.333 RESID 10 (R): H 7.884 7.884 7.479 0.405 RESID 11 (V): HA 3.663 3.663 3.695 -0.032 RESID 11 (V): H 7.663 7.663 8.378 -0.715 RESID 12 (L): HA 3.931 3.931 4.149 -0.218 RESID 12 (L): H 8.086 8.086 7.588 0.498 RESID 13 (R): HA 4.011 4.011 4.278 -0.267 RESID 13 (R): H 7.849 7.849 7.722 0.127 RESID 14 (V): HA 3.942 3.942 3.981 -0.039 RESID 14 (V): H 7.525 7.525 7.258 0.267 RESID 15 (L): HA 4.163 4.163 3.894 0.269 RESID 15 (L): H 7.947 7.947 8.525 -0.578 RESID 16 (R): HA 4.204 4.204 4.077 0.127 RESID 16 (R): H 8.046 8.046 7.669 0.377 RESID 17 (P): HA 4.277 4.277 4.273 0.004 RESID 18 (L): HA 4.095 4.095 4.006 0.089 RESID 18 (L): H 7.504 7.504 7.884 -0.380 RESID 19 (K): HA 4.057 4.057 4.122 -0.065 RESID 19 (K): H 7.987 7.987 8.204 -0.217 RESID 20 (T): HA 4.080 4.080 4.100 -0.020 RESID 20 (T): H 7.655 7.655 7.635 0.020 RESID 21 (I): HA 3.905 3.905 4.009 -0.104 RESID 21 (I): H 7.826 7.826 7.545 0.281 RESID 22 (K): HA 4.143 4.143 4.080 0.063 RESID 22 (K): H 7.939 7.939 8.515 -0.576 RESID 23 (R): HA 4.287 4.287 4.105 0.182 RESID 23 (R): H 7.687 7.687 7.529 0.158 RESID 24 (L): HA 3.708 3.708 4.340 -0.632 RESID 24 (L): H 7.389 7.389 7.887 -0.498 RESID 25 (P): HA 4.313 4.313 4.546 -0.233 RESID 26 (K): HA 4.227 4.227 4.695 -0.468 RESID 26 (K): H 7.870 7.870 7.910 -0.040 RESID 27 (L): HA 4.472 4.472 4.151 0.321 RESID 27 (L): H 7.685 7.685 7.929 -0.244 N HA C CA CB H RESID 3 (I): ----- 0.134 ----- ----- ----- -0.141 RESID 4 (N): ----- 0.005 ----- ----- ----- -0.926 RESID 5 (T): ----- 0.037 ----- ----- ----- 0.179 RESID 6 (I): ----- -0.278 ----- ----- ----- -0.301 RESID 7 (K): ----- -0.361 ----- ----- ----- 0.268 RESID 8 (S): ----- -0.188 ----- ----- ----- -0.030 RESID 9 (L): ----- -0.081 ----- ----- ----- 0.656 RESID 10 (R): ----- -0.333 ----- ----- ----- 0.405 RESID 11 (V): ----- -0.032 ----- ----- ----- -0.715 RESID 12 (L): ----- -0.218 ----- ----- ----- 0.498 RESID 13 (R): ----- -0.267 ----- ----- ----- 0.127 RESID 14 (V): ----- -0.039 ----- ----- ----- 0.267 RESID 15 (L): ----- 0.269 ----- ----- ----- -0.578 RESID 16 (R): ----- 0.127 ----- ----- ----- 0.377 RESID 17 (P): ----- 0.004 ----- ----- ----- ----- RESID 18 (L): ----- 0.089 ----- ----- ----- -0.380 RESID 19 (K): ----- -0.065 ----- ----- ----- -0.217 RESID 20 (T): ----- -0.020 ----- ----- ----- 0.020 RESID 21 (I): ----- -0.104 ----- ----- ----- 0.281 RESID 22 (K): ----- 0.063 ----- ----- ----- -0.576 RESID 23 (R): ----- 0.182 ----- ----- ----- 0.158 RESID 24 (L): ----- -0.632 ----- ----- ----- -0.498 RESID 25 (P): ----- -0.233 ----- ----- ----- ----- RESID 26 (K): ----- -0.468 ----- ----- ----- -0.040 RESID 27 (L): ----- 0.321 ----- ----- ----- -0.244 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: 26 Average Difference: 0.091 +/- 0.227 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: 0.405 ppm Count: 24 Average Difference: 0.054 +/- 0.410 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.360 0.429 RESID 2 (D): H 8.530 8.530 8.432 0.098 RESID 3 (I): HA 3.949 3.949 3.745 0.204 RESID 3 (I): H 8.313 8.313 8.042 0.271 RESID 4 (N): HA 4.484 4.484 4.505 -0.021 RESID 4 (N): H 8.143 8.143 7.975 0.168 RESID 5 (T): HA 4.195 4.195 3.967 0.228 RESID 5 (T): H 7.898 7.898 8.185 -0.287 RESID 6 (I): HA 3.655 3.655 3.859 -0.204 RESID 6 (I): H 7.524 7.524 8.686 -1.162 RESID 7 (K): HA 3.846 3.846 4.189 -0.343 RESID 7 (K): H 8.139 8.139 8.055 0.084 RESID 8 (S): HA 4.130 4.130 4.546 -0.416 RESID 8 (S): H 7.782 7.782 7.617 0.165 RESID 9 (L): HA 4.026 4.026 4.176 -0.150 RESID 9 (L): H 7.975 7.975 8.529 -0.554 RESID 10 (R): HA 3.908 3.908 4.336 -0.428 RESID 10 (R): H 7.884 7.884 8.355 -0.471 RESID 11 (V): HA 3.663 3.663 3.751 -0.088 RESID 11 (V): H 7.663 7.663 7.735 -0.072 RESID 12 (L): HA 3.931 3.931 4.312 -0.381 RESID 12 (L): H 8.086 8.086 7.492 0.594 RESID 13 (R): HA 4.011 4.011 4.200 -0.189 RESID 13 (R): H 7.849 7.849 7.775 0.074 RESID 14 (V): HA 3.942 3.942 3.998 -0.057 RESID 14 (V): H 7.525 7.525 7.200 0.325 RESID 15 (L): HA 4.163 4.163 3.980 0.183 RESID 15 (L): H 7.947 7.947 8.446 -0.499 RESID 16 (R): HA 4.204 4.204 4.208 -0.004 RESID 16 (R): H 8.046 8.046 7.542 0.504 RESID 17 (P): HA 4.277 4.277 4.384 -0.107 RESID 18 (L): HA 4.095 4.095 4.118 -0.023 RESID 18 (L): H 7.504 7.504 8.161 -0.657 RESID 19 (K): HA 4.057 4.057 4.222 -0.165 RESID 19 (K): H 7.987 7.987 7.585 0.402 RESID 20 (T): HA 4.080 4.080 4.045 0.035 RESID 20 (T): H 7.655 7.655 7.619 0.036 RESID 21 (I): HA 3.905 3.905 3.643 0.262 RESID 21 (I): H 7.826 7.826 8.641 -0.815 RESID 22 (K): HA 4.143 4.143 4.082 0.061 RESID 22 (K): H 7.939 7.939 8.186 -0.247 RESID 23 (R): HA 4.287 4.287 4.213 0.074 RESID 23 (R): H 7.687 7.687 7.599 0.088 RESID 24 (L): HA 3.708 3.708 4.465 -0.757 RESID 24 (L): H 7.389 7.389 7.584 -0.195 RESID 25 (P): HA 4.313 4.313 4.441 -0.128 RESID 26 (K): HA 4.227 4.227 4.632 -0.405 RESID 26 (K): H 7.870 7.870 7.702 0.168 RESID 27 (L): HA 4.472 4.472 4.793 -0.321 RESID 27 (L): H 7.685 7.685 8.217 -0.532 N HA C CA CB H RESID 3 (I): ----- 0.204 ----- ----- ----- 0.271 RESID 4 (N): ----- -0.021 ----- ----- ----- 0.168 RESID 5 (T): ----- 0.228 ----- ----- ----- -0.287 RESID 6 (I): ----- -0.204 ----- ----- ----- -1.162 RESID 7 (K): ----- -0.343 ----- ----- ----- 0.084 RESID 8 (S): ----- -0.416 ----- ----- ----- 0.165 RESID 9 (L): ----- -0.150 ----- ----- ----- -0.554 RESID 10 (R): ----- -0.428 ----- ----- ----- -0.471 RESID 11 (V): ----- -0.088 ----- ----- ----- -0.072 RESID 12 (L): ----- -0.381 ----- ----- ----- 0.594 RESID 13 (R): ----- -0.189 ----- ----- ----- 0.074 RESID 14 (V): ----- -0.057 ----- ----- ----- 0.325 RESID 15 (L): ----- 0.183 ----- ----- ----- -0.499 RESID 16 (R): ----- -0.004 ----- ----- ----- 0.504 RESID 17 (P): ----- -0.107 ----- ----- ----- ----- RESID 18 (L): ----- -0.023 ----- ----- ----- -0.657 RESID 19 (K): ----- -0.165 ----- ----- ----- 0.402 RESID 20 (T): ----- 0.035 ----- ----- ----- 0.036 RESID 21 (I): ----- 0.262 ----- ----- ----- -0.815 RESID 22 (K): ----- 0.061 ----- ----- ----- -0.247 RESID 23 (R): ----- 0.074 ----- ----- ----- 0.088 RESID 24 (L): ----- -0.757 ----- ----- ----- -0.195 RESID 25 (P): ----- -0.128 ----- ----- ----- ----- RESID 26 (K): ----- -0.405 ----- ----- ----- 0.168 RESID 27 (L): ----- -0.321 ----- ----- ----- -0.532 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 26 Average Difference: 0.104 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 24 Average Difference: 0.105 +/- 0.442 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.270 0.519 RESID 2 (D): H 8.530 8.530 8.447 0.083 RESID 3 (I): HA 3.949 3.949 3.790 0.159 RESID 3 (I): H 8.313 8.313 7.921 0.392 RESID 4 (N): HA 4.484 4.484 4.562 -0.078 RESID 4 (N): H 8.143 8.143 8.165 -0.022 RESID 5 (T): HA 4.195 4.195 4.127 0.068 RESID 5 (T): H 7.898 7.898 8.013 -0.115 RESID 6 (I): HA 3.655 3.655 3.828 -0.173 RESID 6 (I): H 7.524 7.524 8.314 -0.790 RESID 7 (K): HA 3.846 3.846 4.098 -0.252 RESID 7 (K): H 8.139 8.139 8.023 0.116 RESID 8 (S): HA 4.130 4.130 4.506 -0.376 RESID 8 (S): H 7.782 7.782 7.432 0.350 RESID 9 (L): HA 4.026 4.026 4.222 -0.196 RESID 9 (L): H 7.975 7.975 8.360 -0.385 RESID 10 (R): HA 3.908 3.908 4.324 -0.416 RESID 10 (R): H 7.884 7.884 7.936 -0.052 RESID 11 (V): HA 3.663 3.663 3.707 -0.044 RESID 11 (V): H 7.663 7.663 7.582 0.081 RESID 12 (L): HA 3.931 3.931 4.182 -0.251 RESID 12 (L): H 8.086 8.086 8.093 -0.007 RESID 13 (R): HA 4.011 4.011 4.231 -0.220 RESID 13 (R): H 7.849 7.849 7.550 0.299 RESID 14 (V): HA 3.942 3.942 4.013 -0.071 RESID 14 (V): H 7.525 7.525 7.540 -0.015 RESID 15 (L): HA 4.163 4.163 3.904 0.259 RESID 15 (L): H 7.947 7.947 8.576 -0.629 RESID 16 (R): HA 4.204 4.204 4.268 -0.064 RESID 16 (R): H 8.046 8.046 7.606 0.440 RESID 17 (P): HA 4.277 4.277 4.385 -0.108 RESID 18 (L): HA 4.095 4.095 4.125 -0.030 RESID 18 (L): H 7.504 7.504 8.366 -0.862 RESID 19 (K): HA 4.057 4.057 4.212 -0.155 RESID 19 (K): H 7.987 7.987 7.576 0.411 RESID 20 (T): HA 4.080 4.080 4.060 0.020 RESID 20 (T): H 7.655 7.655 7.580 0.075 RESID 21 (I): HA 3.905 3.905 3.956 -0.051 RESID 21 (I): H 7.826 7.826 7.480 0.346 RESID 22 (K): HA 4.143 4.143 4.018 0.125 RESID 22 (K): H 7.939 7.939 8.437 -0.498 RESID 23 (R): HA 4.287 4.287 4.146 0.141 RESID 23 (R): H 7.687 7.687 7.483 0.204 RESID 24 (L): HA 3.708 3.708 4.445 -0.737 RESID 24 (L): H 7.389 7.389 7.781 -0.392 RESID 25 (P): HA 4.313 4.313 4.448 -0.135 RESID 26 (K): HA 4.227 4.227 4.252 -0.025 RESID 26 (K): H 7.870 7.870 7.574 0.296 RESID 27 (L): HA 4.472 4.472 4.073 0.399 RESID 27 (L): H 7.685 7.685 8.661 -0.976 N HA C CA CB H RESID 3 (I): ----- 0.159 ----- ----- ----- 0.392 RESID 4 (N): ----- -0.078 ----- ----- ----- -0.022 RESID 5 (T): ----- 0.068 ----- ----- ----- -0.115 RESID 6 (I): ----- -0.173 ----- ----- ----- -0.790 RESID 7 (K): ----- -0.252 ----- ----- ----- 0.116 RESID 8 (S): ----- -0.376 ----- ----- ----- 0.350 RESID 9 (L): ----- -0.196 ----- ----- ----- -0.385 RESID 10 (R): ----- -0.416 ----- ----- ----- -0.052 RESID 11 (V): ----- -0.044 ----- ----- ----- 0.081 RESID 12 (L): ----- -0.251 ----- ----- ----- -0.007 RESID 13 (R): ----- -0.220 ----- ----- ----- 0.299 RESID 14 (V): ----- -0.071 ----- ----- ----- -0.015 RESID 15 (L): ----- 0.259 ----- ----- ----- -0.629 RESID 16 (R): ----- -0.064 ----- ----- ----- 0.440 RESID 17 (P): ----- -0.108 ----- ----- ----- ----- RESID 18 (L): ----- -0.030 ----- ----- ----- -0.862 RESID 19 (K): ----- -0.155 ----- ----- ----- 0.411 RESID 20 (T): ----- 0.020 ----- ----- ----- 0.075 RESID 21 (I): ----- -0.051 ----- ----- ----- 0.346 RESID 22 (K): ----- 0.125 ----- ----- ----- -0.498 RESID 23 (R): ----- 0.141 ----- ----- ----- 0.204 RESID 24 (L): ----- -0.737 ----- ----- ----- -0.392 RESID 25 (P): ----- -0.135 ----- ----- ----- ----- RESID 26 (K): ----- -0.025 ----- ----- ----- 0.296 RESID 27 (L): ----- 0.399 ----- ----- ----- -0.976 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.258 ppm Count: 26 Average Difference: 0.065 +/- 0.255 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: 0.423 ppm Count: 24 Average Difference: 0.069 +/- 0.426 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.568 0.221 RESID 2 (D): H 8.530 8.530 8.584 -0.054 RESID 3 (I): HA 3.949 3.949 3.890 0.059 RESID 3 (I): H 8.313 8.313 7.730 0.583 RESID 4 (N): HA 4.484 4.484 4.636 -0.152 RESID 4 (N): H 8.143 8.143 8.178 -0.035 RESID 5 (T): HA 4.195 4.195 4.017 0.178 RESID 5 (T): H 7.898 7.898 7.440 0.458 RESID 6 (I): HA 3.655 3.655 3.868 -0.213 RESID 6 (I): H 7.524 7.524 7.972 -0.448 RESID 7 (K): HA 3.846 3.846 4.160 -0.314 RESID 7 (K): H 8.139 8.139 7.796 0.343 RESID 8 (S): HA 4.130 4.130 4.288 -0.158 RESID 8 (S): H 7.782 7.782 7.515 0.267 RESID 9 (L): HA 4.026 4.026 3.957 0.069 RESID 9 (L): H 7.975 7.975 8.393 -0.418 RESID 10 (R): HA 3.908 3.908 4.009 -0.101 RESID 10 (R): H 7.884 7.884 8.161 -0.277 RESID 11 (V): HA 3.663 3.663 3.742 -0.079 RESID 11 (V): H 7.663 7.663 7.731 -0.068 RESID 12 (L): HA 3.931 3.931 4.230 -0.299 RESID 12 (L): H 8.086 8.086 7.618 0.468 RESID 13 (R): HA 4.011 4.011 4.121 -0.110 RESID 13 (R): H 7.849 7.849 7.782 0.067 RESID 14 (V): HA 3.942 3.942 4.032 -0.090 RESID 14 (V): H 7.525 7.525 7.216 0.309 RESID 15 (L): HA 4.163 4.163 4.032 0.131 RESID 15 (L): H 7.947 7.947 8.310 -0.363 RESID 16 (R): HA 4.204 4.204 4.509 -0.305 RESID 16 (R): H 8.046 8.046 7.594 0.452 RESID 17 (P): HA 4.277 4.277 4.360 -0.083 RESID 18 (L): HA 4.095 4.095 4.079 0.016 RESID 18 (L): H 7.504 7.504 7.972 -0.468 RESID 19 (K): HA 4.057 4.057 4.205 -0.148 RESID 19 (K): H 7.987 7.987 7.665 0.322 RESID 20 (T): HA 4.080 4.080 4.056 0.024 RESID 20 (T): H 7.655 7.655 7.648 0.007 RESID 21 (I): HA 3.905 3.905 3.822 0.083 RESID 21 (I): H 7.826 7.826 7.558 0.268 RESID 22 (K): HA 4.143 4.143 4.037 0.106 RESID 22 (K): H 7.939 7.939 8.471 -0.532 RESID 23 (R): HA 4.287 4.287 4.080 0.207 RESID 23 (R): H 7.687 7.687 7.686 0.001 RESID 24 (L): HA 3.708 3.708 4.524 -0.816 RESID 24 (L): H 7.389 7.389 7.747 -0.358 RESID 25 (P): HA 4.313 4.313 4.456 -0.143 RESID 26 (K): HA 4.227 4.227 4.673 -0.446 RESID 26 (K): H 7.870 7.870 7.659 0.211 RESID 27 (L): HA 4.472 4.472 4.834 -0.362 RESID 27 (L): H 7.685 7.685 8.007 -0.322 N HA C CA CB H RESID 3 (I): ----- 0.059 ----- ----- ----- 0.583 RESID 4 (N): ----- -0.152 ----- ----- ----- -0.035 RESID 5 (T): ----- 0.178 ----- ----- ----- 0.458 RESID 6 (I): ----- -0.213 ----- ----- ----- -0.448 RESID 7 (K): ----- -0.314 ----- ----- ----- 0.343 RESID 8 (S): ----- -0.158 ----- ----- ----- 0.267 RESID 9 (L): ----- 0.069 ----- ----- ----- -0.418 RESID 10 (R): ----- -0.101 ----- ----- ----- -0.277 RESID 11 (V): ----- -0.079 ----- ----- ----- -0.068 RESID 12 (L): ----- -0.299 ----- ----- ----- 0.468 RESID 13 (R): ----- -0.110 ----- ----- ----- 0.067 RESID 14 (V): ----- -0.090 ----- ----- ----- 0.309 RESID 15 (L): ----- 0.131 ----- ----- ----- -0.363 RESID 16 (R): ----- -0.305 ----- ----- ----- 0.452 RESID 17 (P): ----- -0.083 ----- ----- ----- ----- RESID 18 (L): ----- 0.016 ----- ----- ----- -0.468 RESID 19 (K): ----- -0.148 ----- ----- ----- 0.322 RESID 20 (T): ----- 0.024 ----- ----- ----- 0.007 RESID 21 (I): ----- 0.083 ----- ----- ----- 0.268 RESID 22 (K): ----- 0.106 ----- ----- ----- -0.532 RESID 23 (R): ----- 0.207 ----- ----- ----- 0.001 RESID 24 (L): ----- -0.816 ----- ----- ----- -0.358 RESID 25 (P): ----- -0.143 ----- ----- ----- ----- RESID 26 (K): ----- -0.446 ----- ----- ----- 0.211 RESID 27 (L): ----- -0.362 ----- ----- ----- -0.322 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 26 Average Difference: 0.105 +/- 0.231 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: 0.342 ppm Count: 24 Average Difference: -0.017 +/- 0.349 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.926 -0.137 RESID 2 (D): H 8.530 8.530 8.490 0.040 RESID 3 (I): HA 3.949 3.949 3.798 0.151 RESID 3 (I): H 8.313 8.313 8.366 -0.053 RESID 4 (N): HA 4.484 4.484 4.489 -0.005 RESID 4 (N): H 8.143 8.143 8.748 -0.605 RESID 5 (T): HA 4.195 4.195 4.121 0.074 RESID 5 (T): H 7.898 7.898 7.377 0.521 RESID 6 (I): HA 3.655 3.655 3.815 -0.160 RESID 6 (I): H 7.524 7.524 7.620 -0.096 RESID 7 (K): HA 3.846 3.846 4.026 -0.180 RESID 7 (K): H 8.139 8.139 8.084 0.055 RESID 8 (S): HA 4.130 4.130 4.263 -0.133 RESID 8 (S): H 7.782 7.782 7.820 -0.038 RESID 9 (L): HA 4.026 4.026 3.939 0.087 RESID 9 (L): H 7.975 7.975 7.729 0.246 RESID 10 (R): HA 3.908 3.908 3.960 -0.052 RESID 10 (R): H 7.884 7.884 7.933 -0.049 RESID 11 (V): HA 3.663 3.663 3.757 -0.094 RESID 11 (V): H 7.663 7.663 8.235 -0.572 RESID 12 (L): HA 3.931 3.931 4.145 -0.214 RESID 12 (L): H 8.086 8.086 7.501 0.585 RESID 13 (R): HA 4.011 4.011 4.117 -0.106 RESID 13 (R): H 7.849 7.849 7.956 -0.107 RESID 14 (V): HA 3.942 3.942 3.953 -0.011 RESID 14 (V): H 7.525 7.525 7.531 -0.006 RESID 15 (L): HA 4.163 4.163 3.995 0.168 RESID 15 (L): H 7.947 7.947 8.475 -0.528 RESID 16 (R): HA 4.204 4.204 4.382 -0.178 RESID 16 (R): H 8.046 8.046 7.914 0.132 RESID 17 (P): HA 4.277 4.277 4.423 -0.146 RESID 18 (L): HA 4.095 4.095 4.131 -0.036 RESID 18 (L): H 7.504 7.504 8.238 -0.734 RESID 19 (K): HA 4.057 4.057 4.205 -0.148 RESID 19 (K): H 7.987 7.987 7.618 0.369 RESID 20 (T): HA 4.080 4.080 4.073 0.007 RESID 20 (T): H 7.655 7.655 7.627 0.028 RESID 21 (I): HA 3.905 3.905 4.154 -0.249 RESID 21 (I): H 7.826 7.826 7.762 0.064 RESID 22 (K): HA 4.143 4.143 4.099 0.044 RESID 22 (K): H 7.939 7.939 8.571 -0.632 RESID 23 (R): HA 4.287 4.287 4.315 -0.028 RESID 23 (R): H 7.687 7.687 7.650 0.037 RESID 24 (L): HA 3.708 3.708 4.383 -0.675 RESID 24 (L): H 7.389 7.389 7.528 -0.139 RESID 25 (P): HA 4.313 4.313 4.407 -0.094 RESID 26 (K): HA 4.227 4.227 4.543 -0.316 RESID 26 (K): H 7.870 7.870 7.734 0.136 RESID 27 (L): HA 4.472 4.472 4.446 0.026 RESID 27 (L): H 7.685 7.685 8.614 -0.929 N HA C CA CB H RESID 3 (I): ----- 0.151 ----- ----- ----- -0.053 RESID 4 (N): ----- -0.005 ----- ----- ----- -0.605 RESID 5 (T): ----- 0.074 ----- ----- ----- 0.521 RESID 6 (I): ----- -0.160 ----- ----- ----- -0.096 RESID 7 (K): ----- -0.180 ----- ----- ----- 0.055 RESID 8 (S): ----- -0.133 ----- ----- ----- -0.038 RESID 9 (L): ----- 0.087 ----- ----- ----- 0.246 RESID 10 (R): ----- -0.052 ----- ----- ----- -0.049 RESID 11 (V): ----- -0.094 ----- ----- ----- -0.572 RESID 12 (L): ----- -0.214 ----- ----- ----- 0.585 RESID 13 (R): ----- -0.106 ----- ----- ----- -0.107 RESID 14 (V): ----- -0.011 ----- ----- ----- -0.006 RESID 15 (L): ----- 0.168 ----- ----- ----- -0.528 RESID 16 (R): ----- -0.178 ----- ----- ----- 0.132 RESID 17 (P): ----- -0.146 ----- ----- ----- ----- RESID 18 (L): ----- -0.036 ----- ----- ----- -0.734 RESID 19 (K): ----- -0.148 ----- ----- ----- 0.369 RESID 20 (T): ----- 0.007 ----- ----- ----- 0.028 RESID 21 (I): ----- -0.249 ----- ----- ----- 0.064 RESID 22 (K): ----- 0.044 ----- ----- ----- -0.632 RESID 23 (R): ----- -0.028 ----- ----- ----- 0.037 RESID 24 (L): ----- -0.675 ----- ----- ----- -0.139 RESID 25 (P): ----- -0.094 ----- ----- ----- ----- RESID 26 (K): ----- -0.316 ----- ----- ----- 0.136 RESID 27 (L): ----- 0.026 ----- ----- ----- -0.929 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 26 Average Difference: 0.093 +/- 0.169 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: 0.391 ppm Count: 24 Average Difference: 0.095 +/- 0.388 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.855 -0.066 RESID 2 (D): H 8.530 8.530 8.223 0.307 RESID 3 (I): HA 3.949 3.949 3.842 0.107 RESID 3 (I): H 8.313 8.313 8.638 -0.325 RESID 4 (N): HA 4.484 4.484 4.496 -0.012 RESID 4 (N): H 8.143 8.143 8.059 0.084 RESID 5 (T): HA 4.195 4.195 4.103 0.092 RESID 5 (T): H 7.898 7.898 8.596 -0.698 RESID 6 (I): HA 3.655 3.655 3.846 -0.191 RESID 6 (I): H 7.524 7.524 7.776 -0.252 RESID 7 (K): HA 3.846 3.846 4.138 -0.292 RESID 7 (K): H 8.139 8.139 8.153 -0.014 RESID 8 (S): HA 4.130 4.130 4.429 -0.299 RESID 8 (S): H 7.782 7.782 7.699 0.083 RESID 9 (L): HA 4.026 4.026 4.041 -0.015 RESID 9 (L): H 7.975 7.975 8.507 -0.532 RESID 10 (R): HA 3.908 3.908 4.084 -0.176 RESID 10 (R): H 7.884 7.884 7.669 0.215 RESID 11 (V): HA 3.663 3.663 3.648 0.015 RESID 11 (V): H 7.663 7.663 8.066 -0.403 RESID 12 (L): HA 3.931 3.931 4.195 -0.264 RESID 12 (L): H 8.086 8.086 8.642 -0.556 RESID 13 (R): HA 4.011 4.011 4.186 -0.175 RESID 13 (R): H 7.849 7.849 7.609 0.240 RESID 14 (V): HA 3.942 3.942 3.977 -0.035 RESID 14 (V): H 7.525 7.525 7.121 0.404 RESID 15 (L): HA 4.163 4.163 3.975 0.188 RESID 15 (L): H 7.947 7.947 8.524 -0.577 RESID 16 (R): HA 4.204 4.204 4.456 -0.252 RESID 16 (R): H 8.046 8.046 7.635 0.411 RESID 17 (P): HA 4.277 4.277 4.414 -0.137 RESID 18 (L): HA 4.095 4.095 4.180 -0.085 RESID 18 (L): H 7.504 7.504 8.318 -0.814 RESID 19 (K): HA 4.057 4.057 4.227 -0.170 RESID 19 (K): H 7.987 7.987 7.834 0.153 RESID 20 (T): HA 4.080 4.080 4.046 0.034 RESID 20 (T): H 7.655 7.655 7.528 0.127 RESID 21 (I): HA 3.905 3.905 3.956 -0.051 RESID 21 (I): H 7.826 7.826 7.438 0.388 RESID 22 (K): HA 4.143 4.143 4.129 0.014 RESID 22 (K): H 7.939 7.939 8.640 -0.701 RESID 23 (R): HA 4.287 4.287 4.185 0.102 RESID 23 (R): H 7.687 7.687 7.638 0.049 RESID 24 (L): HA 3.708 3.708 4.215 -0.507 RESID 24 (L): H 7.389 7.389 8.038 -0.649 RESID 25 (P): HA 4.313 4.313 4.563 -0.250 RESID 26 (K): HA 4.227 4.227 4.001 0.226 RESID 26 (K): H 7.870 7.870 7.812 0.058 RESID 27 (L): HA 4.472 4.472 4.572 -0.100 RESID 27 (L): H 7.685 7.685 7.779 -0.094 N HA C CA CB H RESID 3 (I): ----- 0.107 ----- ----- ----- -0.325 RESID 4 (N): ----- -0.012 ----- ----- ----- 0.084 RESID 5 (T): ----- 0.092 ----- ----- ----- -0.698 RESID 6 (I): ----- -0.191 ----- ----- ----- -0.252 RESID 7 (K): ----- -0.292 ----- ----- ----- -0.014 RESID 8 (S): ----- -0.299 ----- ----- ----- 0.083 RESID 9 (L): ----- -0.015 ----- ----- ----- -0.532 RESID 10 (R): ----- -0.176 ----- ----- ----- 0.215 RESID 11 (V): ----- 0.015 ----- ----- ----- -0.403 RESID 12 (L): ----- -0.264 ----- ----- ----- -0.556 RESID 13 (R): ----- -0.175 ----- ----- ----- 0.240 RESID 14 (V): ----- -0.035 ----- ----- ----- 0.404 RESID 15 (L): ----- 0.188 ----- ----- ----- -0.577 RESID 16 (R): ----- -0.252 ----- ----- ----- 0.411 RESID 17 (P): ----- -0.137 ----- ----- ----- ----- RESID 18 (L): ----- -0.085 ----- ----- ----- -0.814 RESID 19 (K): ----- -0.170 ----- ----- ----- 0.153 RESID 20 (T): ----- 0.034 ----- ----- ----- 0.127 RESID 21 (I): ----- -0.051 ----- ----- ----- 0.388 RESID 22 (K): ----- 0.014 ----- ----- ----- -0.701 RESID 23 (R): ----- 0.102 ----- ----- ----- 0.049 RESID 24 (L): ----- -0.507 ----- ----- ----- -0.649 RESID 25 (P): ----- -0.250 ----- ----- ----- ----- RESID 26 (K): ----- 0.226 ----- ----- ----- 0.058 RESID 27 (L): ----- -0.100 ----- ----- ----- -0.094 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 26 Average Difference: 0.088 +/- 0.169 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: 0.412 ppm Count: 24 Average Difference: 0.129 +/- 0.399 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.710 0.079 RESID 2 (D): H 8.530 8.530 7.903 0.627 RESID 3 (I): HA 3.949 3.949 3.738 0.211 RESID 3 (I): H 8.313 8.313 8.352 -0.039 RESID 4 (N): HA 4.484 4.484 4.490 -0.006 RESID 4 (N): H 8.143 8.143 8.987 -0.844 RESID 5 (T): HA 4.195 4.195 4.112 0.083 RESID 5 (T): H 7.898 7.898 7.602 0.296 RESID 6 (I): HA 3.655 3.655 3.917 -0.262 RESID 6 (I): H 7.524 7.524 7.735 -0.211 RESID 7 (K): HA 3.846 3.846 4.244 -0.398 RESID 7 (K): H 8.139 8.139 7.722 0.417 RESID 8 (S): HA 4.130 4.130 4.457 -0.327 RESID 8 (S): H 7.782 7.782 7.312 0.470 RESID 9 (L): HA 4.026 4.026 3.946 0.080 RESID 9 (L): H 7.975 7.975 8.546 -0.571 RESID 10 (R): HA 3.908 3.908 4.109 -0.201 RESID 10 (R): H 7.884 7.884 8.104 -0.220 RESID 11 (V): HA 3.663 3.663 3.679 -0.016 RESID 11 (V): H 7.663 7.663 7.670 -0.007 RESID 12 (L): HA 3.931 3.931 4.114 -0.183 RESID 12 (L): H 8.086 8.086 7.802 0.284 RESID 13 (R): HA 4.011 4.011 4.183 -0.172 RESID 13 (R): H 7.849 7.849 7.548 0.301 RESID 14 (V): HA 3.942 3.942 4.026 -0.084 RESID 14 (V): H 7.525 7.525 7.141 0.384 RESID 15 (L): HA 4.163 4.163 3.940 0.223 RESID 15 (L): H 7.947 7.947 8.380 -0.433 RESID 16 (R): HA 4.204 4.204 4.278 -0.074 RESID 16 (R): H 8.046 8.046 8.052 -0.006 RESID 17 (P): HA 4.277 4.277 4.399 -0.122 RESID 18 (L): HA 4.095 4.095 4.148 -0.053 RESID 18 (L): H 7.504 7.504 8.109 -0.605 RESID 19 (K): HA 4.057 4.057 4.267 -0.210 RESID 19 (K): H 7.987 7.987 7.616 0.371 RESID 20 (T): HA 4.080 4.080 4.050 0.030 RESID 20 (T): H 7.655 7.655 7.594 0.061 RESID 21 (I): HA 3.905 3.905 3.853 0.052 RESID 21 (I): H 7.826 7.826 7.498 0.328 RESID 22 (K): HA 4.143 4.143 3.974 0.169 RESID 22 (K): H 7.939 7.939 8.619 -0.680 RESID 23 (R): HA 4.287 4.287 4.246 0.041 RESID 23 (R): H 7.687 7.687 7.766 -0.079 RESID 24 (L): HA 3.708 3.708 4.369 -0.661 RESID 24 (L): H 7.389 7.389 7.856 -0.467 RESID 25 (P): HA 4.313 4.313 4.477 -0.164 RESID 26 (K): HA 4.227 4.227 4.532 -0.305 RESID 26 (K): H 7.870 7.870 7.639 0.231 RESID 27 (L): HA 4.472 4.472 4.275 0.197 RESID 27 (L): H 7.685 7.685 8.593 -0.908 N HA C CA CB H RESID 3 (I): ----- 0.211 ----- ----- ----- -0.039 RESID 4 (N): ----- -0.006 ----- ----- ----- -0.844 RESID 5 (T): ----- 0.083 ----- ----- ----- 0.296 RESID 6 (I): ----- -0.262 ----- ----- ----- -0.211 RESID 7 (K): ----- -0.398 ----- ----- ----- 0.417 RESID 8 (S): ----- -0.327 ----- ----- ----- 0.470 RESID 9 (L): ----- 0.080 ----- ----- ----- -0.571 RESID 10 (R): ----- -0.201 ----- ----- ----- -0.220 RESID 11 (V): ----- -0.016 ----- ----- ----- -0.007 RESID 12 (L): ----- -0.183 ----- ----- ----- 0.284 RESID 13 (R): ----- -0.172 ----- ----- ----- 0.301 RESID 14 (V): ----- -0.084 ----- ----- ----- 0.384 RESID 15 (L): ----- 0.223 ----- ----- ----- -0.433 RESID 16 (R): ----- -0.074 ----- ----- ----- -0.006 RESID 17 (P): ----- -0.122 ----- ----- ----- ----- RESID 18 (L): ----- -0.053 ----- ----- ----- -0.605 RESID 19 (K): ----- -0.210 ----- ----- ----- 0.371 RESID 20 (T): ----- 0.030 ----- ----- ----- 0.061 RESID 21 (I): ----- 0.052 ----- ----- ----- 0.328 RESID 22 (K): ----- 0.169 ----- ----- ----- -0.680 RESID 23 (R): ----- 0.041 ----- ----- ----- -0.079 RESID 24 (L): ----- -0.661 ----- ----- ----- -0.467 RESID 25 (P): ----- -0.164 ----- ----- ----- ----- RESID 26 (K): ----- -0.305 ----- ----- ----- 0.231 RESID 27 (L): ----- 0.197 ----- ----- ----- -0.908 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 26 Average Difference: 0.080 +/- 0.209 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: 0.442 ppm Count: 24 Average Difference: 0.054 +/- 0.448 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.595 0.194 RESID 2 (D): H 8.530 8.530 8.080 0.450 RESID 3 (I): HA 3.949 3.949 3.731 0.218 RESID 3 (I): H 8.313 8.313 8.504 -0.191 RESID 4 (N): HA 4.484 4.484 4.466 0.018 RESID 4 (N): H 8.143 8.143 8.316 -0.173 RESID 5 (T): HA 4.195 4.195 4.143 0.052 RESID 5 (T): H 7.898 7.898 8.897 -0.999 RESID 6 (I): HA 3.655 3.655 3.854 -0.199 RESID 6 (I): H 7.524 7.524 8.482 -0.958 RESID 7 (K): HA 3.846 3.846 4.215 -0.369 RESID 7 (K): H 8.139 8.139 8.273 -0.134 RESID 8 (S): HA 4.130 4.130 4.528 -0.398 RESID 8 (S): H 7.782 7.782 7.581 0.201 RESID 9 (L): HA 4.026 4.026 4.076 -0.050 RESID 9 (L): H 7.975 7.975 8.711 -0.736 RESID 10 (R): HA 3.908 3.908 4.190 -0.282 RESID 10 (R): H 7.884 7.884 8.104 -0.220 RESID 11 (V): HA 3.663 3.663 3.729 -0.066 RESID 11 (V): H 7.663 7.663 7.493 0.170 RESID 12 (L): HA 3.931 3.931 4.196 -0.265 RESID 12 (L): H 8.086 8.086 8.126 -0.040 RESID 13 (R): HA 4.011 4.011 4.111 -0.100 RESID 13 (R): H 7.849 7.849 7.713 0.136 RESID 14 (V): HA 3.942 3.942 3.973 -0.031 RESID 14 (V): H 7.525 7.525 7.207 0.318 RESID 15 (L): HA 4.163 4.163 3.865 0.298 RESID 15 (L): H 7.947 7.947 8.517 -0.570 RESID 16 (R): HA 4.204 4.204 4.056 0.148 RESID 16 (R): H 8.046 8.046 8.188 -0.142 RESID 17 (P): HA 4.277 4.277 4.297 -0.020 RESID 18 (L): HA 4.095 4.095 3.932 0.163 RESID 18 (L): H 7.504 7.504 7.734 -0.230 RESID 19 (K): HA 4.057 4.057 4.191 -0.134 RESID 19 (K): H 7.987 7.987 8.704 -0.717 RESID 20 (T): HA 4.080 4.080 4.107 -0.027 RESID 20 (T): H 7.655 7.655 7.677 -0.022 RESID 21 (I): HA 3.905 3.905 3.969 -0.064 RESID 21 (I): H 7.826 7.826 7.086 0.740 RESID 22 (K): HA 4.143 4.143 4.001 0.142 RESID 22 (K): H 7.939 7.939 8.674 -0.735 RESID 23 (R): HA 4.287 4.287 4.113 0.174 RESID 23 (R): H 7.687 7.687 7.554 0.133 RESID 24 (L): HA 3.708 3.708 4.520 -0.812 RESID 24 (L): H 7.389 7.389 7.879 -0.490 RESID 25 (P): HA 4.313 4.313 4.411 -0.098 RESID 26 (K): HA 4.227 4.227 4.551 -0.324 RESID 26 (K): H 7.870 7.870 7.606 0.264 RESID 27 (L): HA 4.472 4.472 4.756 -0.284 RESID 27 (L): H 7.685 7.685 8.112 -0.427 N HA C CA CB H RESID 3 (I): ----- 0.218 ----- ----- ----- -0.191 RESID 4 (N): ----- 0.018 ----- ----- ----- -0.173 RESID 5 (T): ----- 0.052 ----- ----- ----- -0.999 RESID 6 (I): ----- -0.199 ----- ----- ----- -0.958 RESID 7 (K): ----- -0.369 ----- ----- ----- -0.134 RESID 8 (S): ----- -0.398 ----- ----- ----- 0.201 RESID 9 (L): ----- -0.050 ----- ----- ----- -0.736 RESID 10 (R): ----- -0.282 ----- ----- ----- -0.220 RESID 11 (V): ----- -0.066 ----- ----- ----- 0.170 RESID 12 (L): ----- -0.265 ----- ----- ----- -0.040 RESID 13 (R): ----- -0.100 ----- ----- ----- 0.136 RESID 14 (V): ----- -0.031 ----- ----- ----- 0.318 RESID 15 (L): ----- 0.298 ----- ----- ----- -0.570 RESID 16 (R): ----- 0.148 ----- ----- ----- -0.142 RESID 17 (P): ----- -0.020 ----- ----- ----- ----- RESID 18 (L): ----- 0.163 ----- ----- ----- -0.230 RESID 19 (K): ----- -0.134 ----- ----- ----- -0.717 RESID 20 (T): ----- -0.027 ----- ----- ----- -0.022 RESID 21 (I): ----- -0.064 ----- ----- ----- 0.740 RESID 22 (K): ----- 0.142 ----- ----- ----- -0.735 RESID 23 (R): ----- 0.174 ----- ----- ----- 0.133 RESID 24 (L): ----- -0.812 ----- ----- ----- -0.490 RESID 25 (P): ----- -0.098 ----- ----- ----- ----- RESID 26 (K): ----- -0.324 ----- ----- ----- 0.264 RESID 27 (L): ----- -0.284 ----- ----- ----- -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 26 Average Difference: 0.081 +/- 0.244 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: 0.478 ppm Count: 24 Average Difference: 0.182 +/- 0.452 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.911 -0.122 RESID 2 (D): H 8.530 8.530 8.123 0.407 RESID 3 (I): HA 3.949 3.949 3.856 0.093 RESID 3 (I): H 8.313 8.313 8.431 -0.118 RESID 4 (N): HA 4.484 4.484 4.492 -0.008 RESID 4 (N): H 8.143 8.143 8.969 -0.826 RESID 5 (T): HA 4.195 4.195 4.085 0.110 RESID 5 (T): H 7.898 7.898 7.560 0.338 RESID 6 (I): HA 3.655 3.655 3.820 -0.165 RESID 6 (I): H 7.524 7.524 7.887 -0.363 RESID 7 (K): HA 3.846 3.846 4.123 -0.277 RESID 7 (K): H 8.139 8.139 8.227 -0.088 RESID 8 (S): HA 4.130 4.130 4.353 -0.223 RESID 8 (S): H 7.782 7.782 7.277 0.505 RESID 9 (L): HA 4.026 4.026 3.953 0.073 RESID 9 (L): H 7.975 7.975 7.733 0.242 RESID 10 (R): HA 3.908 3.908 4.148 -0.240 RESID 10 (R): H 7.884 7.884 7.537 0.347 RESID 11 (V): HA 3.663 3.663 3.703 -0.040 RESID 11 (V): H 7.663 7.663 8.441 -0.778 RESID 12 (L): HA 3.931 3.931 4.263 -0.332 RESID 12 (L): H 8.086 8.086 7.577 0.509 RESID 13 (R): HA 4.011 4.011 4.218 -0.207 RESID 13 (R): H 7.849 7.849 7.724 0.125 RESID 14 (V): HA 3.942 3.942 4.031 -0.089 RESID 14 (V): H 7.525 7.525 7.259 0.266 RESID 15 (L): HA 4.163 4.163 4.108 0.055 RESID 15 (L): H 7.947 7.947 8.558 -0.611 RESID 16 (R): HA 4.204 4.204 4.522 -0.318 RESID 16 (R): H 8.046 8.046 7.490 0.556 RESID 17 (P): HA 4.277 4.277 4.432 -0.155 RESID 18 (L): HA 4.095 4.095 4.068 0.027 RESID 18 (L): H 7.504 7.504 7.872 -0.368 RESID 19 (K): HA 4.057 4.057 4.148 -0.091 RESID 19 (K): H 7.987 7.987 7.580 0.407 RESID 20 (T): HA 4.080 4.080 4.064 0.016 RESID 20 (T): H 7.655 7.655 7.639 0.016 RESID 21 (I): HA 3.905 3.905 4.236 -0.331 RESID 21 (I): H 7.826 7.826 7.398 0.428 RESID 22 (K): HA 4.143 4.143 4.012 0.131 RESID 22 (K): H 7.939 7.939 8.607 -0.668 RESID 23 (R): HA 4.287 4.287 3.970 0.317 RESID 23 (R): H 7.687 7.687 7.557 0.130 RESID 24 (L): HA 3.708 3.708 4.275 -0.567 RESID 24 (L): H 7.389 7.389 7.606 -0.217 RESID 25 (P): HA 4.313 4.313 4.516 -0.203 RESID 26 (K): HA 4.227 4.227 4.262 -0.035 RESID 26 (K): H 7.870 7.870 7.804 0.066 RESID 27 (L): HA 4.472 4.472 4.295 0.177 RESID 27 (L): H 7.685 7.685 8.430 -0.745 N HA C CA CB H RESID 3 (I): ----- 0.093 ----- ----- ----- -0.118 RESID 4 (N): ----- -0.008 ----- ----- ----- -0.826 RESID 5 (T): ----- 0.110 ----- ----- ----- 0.338 RESID 6 (I): ----- -0.165 ----- ----- ----- -0.363 RESID 7 (K): ----- -0.277 ----- ----- ----- -0.088 RESID 8 (S): ----- -0.223 ----- ----- ----- 0.505 RESID 9 (L): ----- 0.073 ----- ----- ----- 0.242 RESID 10 (R): ----- -0.240 ----- ----- ----- 0.347 RESID 11 (V): ----- -0.040 ----- ----- ----- -0.778 RESID 12 (L): ----- -0.332 ----- ----- ----- 0.509 RESID 13 (R): ----- -0.207 ----- ----- ----- 0.125 RESID 14 (V): ----- -0.089 ----- ----- ----- 0.266 RESID 15 (L): ----- 0.055 ----- ----- ----- -0.611 RESID 16 (R): ----- -0.318 ----- ----- ----- 0.556 RESID 17 (P): ----- -0.155 ----- ----- ----- ----- RESID 18 (L): ----- 0.027 ----- ----- ----- -0.368 RESID 19 (K): ----- -0.091 ----- ----- ----- 0.407 RESID 20 (T): ----- 0.016 ----- ----- ----- 0.016 RESID 21 (I): ----- -0.331 ----- ----- ----- 0.428 RESID 22 (K): ----- 0.131 ----- ----- ----- -0.668 RESID 23 (R): ----- 0.317 ----- ----- ----- 0.130 RESID 24 (L): ----- -0.567 ----- ----- ----- -0.217 RESID 25 (P): ----- -0.203 ----- ----- ----- ----- RESID 26 (K): ----- -0.035 ----- ----- ----- 0.066 RESID 27 (L): ----- 0.177 ----- ----- ----- -0.745 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 26 Average Difference: 0.092 +/- 0.195 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: 0.444 ppm Count: 24 Average Difference: 0.018 +/- 0.453 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.137 0.652 RESID 2 (D): H 8.530 8.530 8.259 0.271 RESID 3 (I): HA 3.949 3.949 3.748 0.201 RESID 3 (I): H 8.313 8.313 8.246 0.067 RESID 4 (N): HA 4.484 4.484 4.556 -0.072 RESID 4 (N): H 8.143 8.143 8.509 -0.366 RESID 5 (T): HA 4.195 4.195 4.053 0.142 RESID 5 (T): H 7.898 7.898 7.788 0.110 RESID 6 (I): HA 3.655 3.655 3.930 -0.275 RESID 6 (I): H 7.524 7.524 8.224 -0.700 RESID 7 (K): HA 3.846 3.846 4.266 -0.420 RESID 7 (K): H 8.139 8.139 7.627 0.512 RESID 8 (S): HA 4.130 4.130 4.459 -0.329 RESID 8 (S): H 7.782 7.782 7.671 0.111 RESID 9 (L): HA 4.026 4.026 3.949 0.077 RESID 9 (L): H 7.975 7.975 8.642 -0.667 RESID 10 (R): HA 3.908 3.908 4.066 -0.158 RESID 10 (R): H 7.884 7.884 8.092 -0.208 RESID 11 (V): HA 3.663 3.663 3.732 -0.069 RESID 11 (V): H 7.663 7.663 7.707 -0.043 RESID 12 (L): HA 3.931 3.931 4.149 -0.218 RESID 12 (L): H 8.086 8.086 7.640 0.446 RESID 13 (R): HA 4.011 4.011 4.099 -0.088 RESID 13 (R): H 7.849 7.849 7.874 -0.025 RESID 14 (V): HA 3.942 3.942 3.940 0.002 RESID 14 (V): H 7.525 7.525 7.371 0.154 RESID 15 (L): HA 4.163 4.163 3.888 0.275 RESID 15 (L): H 7.947 7.947 8.327 -0.380 RESID 16 (R): HA 4.204 4.204 4.226 -0.022 RESID 16 (R): H 8.046 8.046 8.223 -0.177 RESID 17 (P): HA 4.277 4.277 4.371 -0.094 RESID 18 (L): HA 4.095 4.095 4.136 -0.041 RESID 18 (L): H 7.504 7.504 8.008 -0.504 RESID 19 (K): HA 4.057 4.057 4.245 -0.188 RESID 19 (K): H 7.987 7.987 7.889 0.098 RESID 20 (T): HA 4.080 4.080 4.025 0.055 RESID 20 (T): H 7.655 7.655 7.768 -0.113 RESID 21 (I): HA 3.905 3.905 3.642 0.263 RESID 21 (I): H 7.826 7.826 7.504 0.322 RESID 22 (K): HA 4.143 4.143 3.972 0.171 RESID 22 (K): H 7.939 7.939 8.645 -0.706 RESID 23 (R): HA 4.287 4.287 4.193 0.094 RESID 23 (R): H 7.687 7.687 7.669 0.018 RESID 24 (L): HA 3.708 3.708 4.299 -0.591 RESID 24 (L): H 7.389 7.389 8.035 -0.646 RESID 25 (P): HA 4.313 4.313 4.368 -0.055 RESID 26 (K): HA 4.227 4.227 4.319 -0.092 RESID 26 (K): H 7.870 7.870 7.527 0.343 RESID 27 (L): HA 4.472 4.472 4.167 0.305 RESID 27 (L): H 7.685 7.685 8.555 -0.870 N HA C CA CB H RESID 3 (I): ----- 0.201 ----- ----- ----- 0.067 RESID 4 (N): ----- -0.072 ----- ----- ----- -0.366 RESID 5 (T): ----- 0.142 ----- ----- ----- 0.110 RESID 6 (I): ----- -0.275 ----- ----- ----- -0.700 RESID 7 (K): ----- -0.420 ----- ----- ----- 0.512 RESID 8 (S): ----- -0.329 ----- ----- ----- 0.111 RESID 9 (L): ----- 0.077 ----- ----- ----- -0.667 RESID 10 (R): ----- -0.158 ----- ----- ----- -0.208 RESID 11 (V): ----- -0.069 ----- ----- ----- -0.043 RESID 12 (L): ----- -0.218 ----- ----- ----- 0.446 RESID 13 (R): ----- -0.088 ----- ----- ----- -0.025 RESID 14 (V): ----- 0.002 ----- ----- ----- 0.154 RESID 15 (L): ----- 0.275 ----- ----- ----- -0.380 RESID 16 (R): ----- -0.022 ----- ----- ----- -0.177 RESID 17 (P): ----- -0.094 ----- ----- ----- ----- RESID 18 (L): ----- -0.041 ----- ----- ----- -0.504 RESID 19 (K): ----- -0.188 ----- ----- ----- 0.098 RESID 20 (T): ----- 0.055 ----- ----- ----- -0.113 RESID 21 (I): ----- 0.263 ----- ----- ----- 0.322 RESID 22 (K): ----- 0.171 ----- ----- ----- -0.706 RESID 23 (R): ----- 0.094 ----- ----- ----- 0.018 RESID 24 (L): ----- -0.591 ----- ----- ----- -0.646 RESID 25 (P): ----- -0.055 ----- ----- ----- ----- RESID 26 (K): ----- -0.092 ----- ----- ----- 0.343 RESID 27 (L): ----- 0.305 ----- ----- ----- -0.870 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.250 ppm Count: 26 Average Difference: 0.018 +/- 0.255 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: 0.411 ppm Count: 24 Average Difference: 0.123 +/- 0.400 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.957 -0.168 RESID 2 (D): H 8.530 8.530 8.242 0.288 RESID 3 (I): HA 3.949 3.949 3.786 0.163 RESID 3 (I): H 8.313 8.313 8.400 -0.087 RESID 4 (N): HA 4.484 4.484 4.503 -0.019 RESID 4 (N): H 8.143 8.143 9.153 -1.010 RESID 5 (T): HA 4.195 4.195 4.054 0.141 RESID 5 (T): H 7.898 7.898 7.234 0.664 RESID 6 (I): HA 3.655 3.655 3.907 -0.252 RESID 6 (I): H 7.524 7.524 7.635 -0.111 RESID 7 (K): HA 3.846 3.846 4.214 -0.368 RESID 7 (K): H 8.139 8.139 7.727 0.412 RESID 8 (S): HA 4.130 4.130 4.503 -0.373 RESID 8 (S): H 7.782 7.782 7.203 0.579 RESID 9 (L): HA 4.026 4.026 4.072 -0.046 RESID 9 (L): H 7.975 7.975 8.618 -0.643 RESID 10 (R): HA 3.908 3.908 4.254 -0.346 RESID 10 (R): H 7.884 7.884 7.598 0.286 RESID 11 (V): HA 3.663 3.663 3.772 -0.109 RESID 11 (V): H 7.663 7.663 7.591 0.072 RESID 12 (L): HA 3.931 3.931 4.092 -0.161 RESID 12 (L): H 8.086 8.086 7.693 0.393 RESID 13 (R): HA 4.011 4.011 4.201 -0.190 RESID 13 (R): H 7.849 7.849 7.607 0.242 RESID 14 (V): HA 3.942 3.942 4.027 -0.085 RESID 14 (V): H 7.525 7.525 7.585 -0.060 RESID 15 (L): HA 4.163 4.163 4.184 -0.021 RESID 15 (L): H 7.947 7.947 8.545 -0.598 RESID 16 (R): HA 4.204 4.204 4.197 0.007 RESID 16 (R): H 8.046 8.046 8.032 0.014 RESID 17 (P): HA 4.277 4.277 4.394 -0.117 RESID 18 (L): HA 4.095 4.095 3.996 0.099 RESID 18 (L): H 7.504 7.504 7.718 -0.214 RESID 19 (K): HA 4.057 4.057 4.171 -0.114 RESID 19 (K): H 7.987 7.987 8.478 -0.491 RESID 20 (T): HA 4.080 4.080 4.053 0.027 RESID 20 (T): H 7.655 7.655 7.708 -0.053 RESID 21 (I): HA 3.905 3.905 4.333 -0.428 RESID 21 (I): H 7.826 7.826 7.073 0.753 RESID 22 (K): HA 4.143 4.143 4.082 0.061 RESID 22 (K): H 7.939 7.939 8.801 -0.862 RESID 23 (R): HA 4.287 4.287 4.054 0.233 RESID 23 (R): H 7.687 7.687 7.644 0.043 RESID 24 (L): HA 3.708 3.708 4.374 -0.666 RESID 24 (L): H 7.389 7.389 7.544 -0.155 RESID 25 (P): HA 4.313 4.313 4.402 -0.089 RESID 26 (K): HA 4.227 4.227 4.142 0.085 RESID 26 (K): H 7.870 7.870 7.649 0.221 RESID 27 (L): HA 4.472 4.472 4.373 0.099 RESID 27 (L): H 7.685 7.685 7.535 0.150 N HA C CA CB H RESID 3 (I): ----- 0.163 ----- ----- ----- -0.087 RESID 4 (N): ----- -0.019 ----- ----- ----- -1.010 RESID 5 (T): ----- 0.141 ----- ----- ----- 0.664 RESID 6 (I): ----- -0.252 ----- ----- ----- -0.111 RESID 7 (K): ----- -0.368 ----- ----- ----- 0.412 RESID 8 (S): ----- -0.373 ----- ----- ----- 0.579 RESID 9 (L): ----- -0.046 ----- ----- ----- -0.643 RESID 10 (R): ----- -0.346 ----- ----- ----- 0.286 RESID 11 (V): ----- -0.109 ----- ----- ----- 0.072 RESID 12 (L): ----- -0.161 ----- ----- ----- 0.393 RESID 13 (R): ----- -0.190 ----- ----- ----- 0.242 RESID 14 (V): ----- -0.085 ----- ----- ----- -0.060 RESID 15 (L): ----- -0.021 ----- ----- ----- -0.598 RESID 16 (R): ----- 0.007 ----- ----- ----- 0.014 RESID 17 (P): ----- -0.117 ----- ----- ----- ----- RESID 18 (L): ----- 0.099 ----- ----- ----- -0.214 RESID 19 (K): ----- -0.114 ----- ----- ----- -0.491 RESID 20 (T): ----- 0.027 ----- ----- ----- -0.053 RESID 21 (I): ----- -0.428 ----- ----- ----- 0.753 RESID 22 (K): ----- 0.061 ----- ----- ----- -0.862 RESID 23 (R): ----- 0.233 ----- ----- ----- 0.043 RESID 24 (L): ----- -0.666 ----- ----- ----- -0.155 RESID 25 (P): ----- -0.089 ----- ----- ----- ----- RESID 26 (K): ----- 0.085 ----- ----- ----- 0.221 RESID 27 (L): ----- 0.099 ----- ----- ----- 0.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 26 Average Difference: 0.101 +/- 0.209 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: 0.449 ppm Count: 24 Average Difference: 0.007 +/- 0.459 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.293 0.496 RESID 2 (D): H 8.530 8.530 8.673 -0.143 RESID 3 (I): HA 3.949 3.949 3.866 0.083 RESID 3 (I): H 8.313 8.313 8.023 0.290 RESID 4 (N): HA 4.484 4.484 4.578 -0.094 RESID 4 (N): H 8.143 8.143 8.552 -0.409 RESID 5 (T): HA 4.195 4.195 4.130 0.065 RESID 5 (T): H 7.898 7.898 7.844 0.054 RESID 6 (I): HA 3.655 3.655 3.795 -0.140 RESID 6 (I): H 7.524 7.524 7.629 -0.105 RESID 7 (K): HA 3.846 3.846 4.073 -0.227 RESID 7 (K): H 8.139 8.139 7.641 0.498 RESID 8 (S): HA 4.130 4.130 4.304 -0.174 RESID 8 (S): H 7.782 7.782 7.659 0.123 RESID 9 (L): HA 4.026 4.026 3.898 0.128 RESID 9 (L): H 7.975 7.975 8.230 -0.255 RESID 10 (R): HA 3.908 3.908 3.935 -0.027 RESID 10 (R): H 7.884 7.884 7.714 0.170 RESID 11 (V): HA 3.663 3.663 3.698 -0.035 RESID 11 (V): H 7.663 7.663 8.310 -0.647 RESID 12 (L): HA 3.931 3.931 4.187 -0.256 RESID 12 (L): H 8.086 8.086 8.406 -0.320 RESID 13 (R): HA 4.011 4.011 4.149 -0.138 RESID 13 (R): H 7.849 7.849 8.113 -0.264 RESID 14 (V): HA 3.942 3.942 4.024 -0.082 RESID 14 (V): H 7.525 7.525 7.310 0.215 RESID 15 (L): HA 4.163 4.163 4.243 -0.080 RESID 15 (L): H 7.947 7.947 8.437 -0.490 RESID 16 (R): HA 4.204 4.204 4.544 -0.340 RESID 16 (R): H 8.046 8.046 7.648 0.398 RESID 17 (P): HA 4.277 4.277 4.408 -0.131 RESID 18 (L): HA 4.095 4.095 4.094 0.001 RESID 18 (L): H 7.504 7.504 7.828 -0.324 RESID 19 (K): HA 4.057 4.057 4.196 -0.139 RESID 19 (K): H 7.987 7.987 7.630 0.357 RESID 20 (T): HA 4.080 4.080 4.033 0.047 RESID 20 (T): H 7.655 7.655 7.960 -0.305 RESID 21 (I): HA 3.905 3.905 4.175 -0.270 RESID 21 (I): H 7.826 7.826 7.647 0.179 RESID 22 (K): HA 4.143 4.143 4.002 0.141 RESID 22 (K): H 7.939 7.939 8.589 -0.650 RESID 23 (R): HA 4.287 4.287 4.020 0.267 RESID 23 (R): H 7.687 7.687 7.595 0.092 RESID 24 (L): HA 3.708 3.708 4.227 -0.519 RESID 24 (L): H 7.389 7.389 7.566 -0.177 RESID 25 (P): HA 4.313 4.313 4.477 -0.164 RESID 26 (K): HA 4.227 4.227 4.151 0.076 RESID 26 (K): H 7.870 7.870 7.680 0.190 RESID 27 (L): HA 4.472 4.472 4.387 0.085 RESID 27 (L): H 7.685 7.685 8.548 -0.863 N HA C CA CB H RESID 3 (I): ----- 0.083 ----- ----- ----- 0.290 RESID 4 (N): ----- -0.094 ----- ----- ----- -0.409 RESID 5 (T): ----- 0.065 ----- ----- ----- 0.054 RESID 6 (I): ----- -0.140 ----- ----- ----- -0.105 RESID 7 (K): ----- -0.227 ----- ----- ----- 0.498 RESID 8 (S): ----- -0.174 ----- ----- ----- 0.123 RESID 9 (L): ----- 0.128 ----- ----- ----- -0.255 RESID 10 (R): ----- -0.027 ----- ----- ----- 0.170 RESID 11 (V): ----- -0.035 ----- ----- ----- -0.647 RESID 12 (L): ----- -0.256 ----- ----- ----- -0.320 RESID 13 (R): ----- -0.138 ----- ----- ----- -0.264 RESID 14 (V): ----- -0.082 ----- ----- ----- 0.215 RESID 15 (L): ----- -0.080 ----- ----- ----- -0.490 RESID 16 (R): ----- -0.340 ----- ----- ----- 0.398 RESID 17 (P): ----- -0.131 ----- ----- ----- ----- RESID 18 (L): ----- 0.001 ----- ----- ----- -0.324 RESID 19 (K): ----- -0.139 ----- ----- ----- 0.357 RESID 20 (T): ----- 0.047 ----- ----- ----- -0.305 RESID 21 (I): ----- -0.270 ----- ----- ----- 0.179 RESID 22 (K): ----- 0.141 ----- ----- ----- -0.650 RESID 23 (R): ----- 0.267 ----- ----- ----- 0.092 RESID 24 (L): ----- -0.519 ----- ----- ----- -0.177 RESID 25 (P): ----- -0.164 ----- ----- ----- ----- RESID 26 (K): ----- 0.076 ----- ----- ----- 0.190 RESID 27 (L): ----- 0.085 ----- ----- ----- -0.863 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 26 Average Difference: 0.055 +/- 0.203 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: 0.370 ppm Count: 24 Average Difference: 0.099 +/- 0.364 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.742 0.047 RESID 2 (D): H 8.530 8.530 8.142 0.388 RESID 3 (I): HA 3.949 3.949 3.772 0.177 RESID 3 (I): H 8.313 8.313 8.421 -0.108 RESID 4 (N): HA 4.484 4.484 4.669 -0.185 RESID 4 (N): H 8.143 8.143 8.380 -0.237 RESID 5 (T): HA 4.195 4.195 4.064 0.131 RESID 5 (T): H 7.898 7.898 9.029 -1.131 RESID 6 (I): HA 3.655 3.655 3.866 -0.211 RESID 6 (I): H 7.524 7.524 8.520 -0.996 RESID 7 (K): HA 3.846 3.846 4.165 -0.319 RESID 7 (K): H 8.139 8.139 7.533 0.606 RESID 8 (S): HA 4.130 4.130 4.285 -0.155 RESID 8 (S): H 7.782 7.782 7.551 0.231 RESID 9 (L): HA 4.026 4.026 3.999 0.027 RESID 9 (L): H 7.975 7.975 8.242 -0.267 RESID 10 (R): HA 3.908 3.908 4.028 -0.120 RESID 10 (R): H 7.884 7.884 8.166 -0.282 RESID 11 (V): HA 3.663 3.663 3.762 -0.099 RESID 11 (V): H 7.663 7.663 7.954 -0.290 RESID 12 (L): HA 3.931 3.931 4.125 -0.194 RESID 12 (L): H 8.086 8.086 7.568 0.518 RESID 13 (R): HA 4.011 4.011 4.153 -0.142 RESID 13 (R): H 7.849 7.849 7.994 -0.145 RESID 14 (V): HA 3.942 3.942 3.957 -0.015 RESID 14 (V): H 7.525 7.525 7.250 0.275 RESID 15 (L): HA 4.163 4.163 4.033 0.130 RESID 15 (L): H 7.947 7.947 8.281 -0.334 RESID 16 (R): HA 4.204 4.204 4.468 -0.264 RESID 16 (R): H 8.046 8.046 7.956 0.090 RESID 17 (P): HA 4.277 4.277 4.436 -0.159 RESID 18 (L): HA 4.095 4.095 4.192 -0.097 RESID 18 (L): H 7.504 7.504 8.134 -0.630 RESID 19 (K): HA 4.057 4.057 4.297 -0.240 RESID 19 (K): H 7.987 7.987 7.606 0.381 RESID 20 (T): HA 4.080 4.080 4.118 -0.038 RESID 20 (T): H 7.655 7.655 7.589 0.066 RESID 21 (I): HA 3.905 3.905 3.915 -0.010 RESID 21 (I): H 7.826 7.826 7.486 0.340 RESID 22 (K): HA 4.143 4.143 4.015 0.128 RESID 22 (K): H 7.939 7.939 8.539 -0.600 RESID 23 (R): HA 4.287 4.287 4.159 0.128 RESID 23 (R): H 7.687 7.687 7.577 0.110 RESID 24 (L): HA 3.708 3.708 4.439 -0.731 RESID 24 (L): H 7.389 7.389 8.040 -0.651 RESID 25 (P): HA 4.313 4.313 4.417 -0.104 RESID 26 (K): HA 4.227 4.227 4.443 -0.216 RESID 26 (K): H 7.870 7.870 7.563 0.307 RESID 27 (L): HA 4.472 4.472 3.999 0.472 RESID 27 (L): H 7.685 7.685 8.493 -0.808 N HA C CA CB H RESID 3 (I): ----- 0.177 ----- ----- ----- -0.108 RESID 4 (N): ----- -0.185 ----- ----- ----- -0.237 RESID 5 (T): ----- 0.131 ----- ----- ----- -1.131 RESID 6 (I): ----- -0.211 ----- ----- ----- -0.996 RESID 7 (K): ----- -0.319 ----- ----- ----- 0.606 RESID 8 (S): ----- -0.155 ----- ----- ----- 0.231 RESID 9 (L): ----- 0.027 ----- ----- ----- -0.267 RESID 10 (R): ----- -0.120 ----- ----- ----- -0.282 RESID 11 (V): ----- -0.099 ----- ----- ----- -0.290 RESID 12 (L): ----- -0.194 ----- ----- ----- 0.518 RESID 13 (R): ----- -0.142 ----- ----- ----- -0.145 RESID 14 (V): ----- -0.015 ----- ----- ----- 0.275 RESID 15 (L): ----- 0.130 ----- ----- ----- -0.334 RESID 16 (R): ----- -0.264 ----- ----- ----- 0.090 RESID 17 (P): ----- -0.159 ----- ----- ----- ----- RESID 18 (L): ----- -0.097 ----- ----- ----- -0.630 RESID 19 (K): ----- -0.240 ----- ----- ----- 0.381 RESID 20 (T): ----- -0.038 ----- ----- ----- 0.066 RESID 21 (I): ----- -0.010 ----- ----- ----- 0.340 RESID 22 (K): ----- 0.128 ----- ----- ----- -0.600 RESID 23 (R): ----- 0.128 ----- ----- ----- 0.110 RESID 24 (L): ----- -0.731 ----- ----- ----- -0.651 RESID 25 (P): ----- -0.104 ----- ----- ----- ----- RESID 26 (K): ----- -0.216 ----- ----- ----- 0.307 RESID 27 (L): ----- 0.472 ----- ----- ----- -0.808 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 26 Average Difference: 0.079 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 24 Average Difference: 0.132 +/- 0.485 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.947 -0.158 RESID 2 (D): H 8.530 8.530 7.860 0.670 RESID 3 (I): HA 3.949 3.949 3.787 0.162 RESID 3 (I): H 8.313 8.313 8.415 -0.102 RESID 4 (N): HA 4.484 4.484 4.430 0.054 RESID 4 (N): H 8.143 8.143 9.124 -0.981 RESID 5 (T): HA 4.195 4.195 4.085 0.110 RESID 5 (T): H 7.898 7.898 7.840 0.058 RESID 6 (I): HA 3.655 3.655 3.822 -0.167 RESID 6 (I): H 7.524 7.524 8.041 -0.517 RESID 7 (K): HA 3.846 3.846 4.176 -0.330 RESID 7 (K): H 8.139 8.139 7.996 0.143 RESID 8 (S): HA 4.130 4.130 4.372 -0.242 RESID 8 (S): H 7.782 7.782 7.653 0.129 RESID 9 (L): HA 4.026 4.026 4.053 -0.027 RESID 9 (L): H 7.975 7.975 8.319 -0.344 RESID 10 (R): HA 3.908 3.908 4.230 -0.322 RESID 10 (R): H 7.884 7.884 7.835 0.049 RESID 11 (V): HA 3.663 3.663 3.758 -0.095 RESID 11 (V): H 7.663 7.663 7.828 -0.165 RESID 12 (L): HA 3.931 3.931 4.280 -0.349 RESID 12 (L): H 8.086 8.086 8.087 -0.001 RESID 13 (R): HA 4.011 4.011 4.216 -0.205 RESID 13 (R): H 7.849 7.849 7.774 0.075 RESID 14 (V): HA 3.942 3.942 4.018 -0.076 RESID 14 (V): H 7.525 7.525 7.389 0.136 RESID 15 (L): HA 4.163 4.163 3.934 0.229 RESID 15 (L): H 7.947 7.947 8.460 -0.513 RESID 16 (R): HA 4.204 4.204 4.163 0.041 RESID 16 (R): H 8.046 8.046 7.711 0.335 RESID 17 (P): HA 4.277 4.277 4.385 -0.108 RESID 18 (L): HA 4.095 4.095 4.126 -0.031 RESID 18 (L): H 7.504 7.504 8.258 -0.754 RESID 19 (K): HA 4.057 4.057 4.129 -0.072 RESID 19 (K): H 7.987 7.987 7.586 0.401 RESID 20 (T): HA 4.080 4.080 4.059 0.021 RESID 20 (T): H 7.655 7.655 7.603 0.052 RESID 21 (I): HA 3.905 3.905 3.743 0.162 RESID 21 (I): H 7.826 7.826 8.162 -0.336 RESID 22 (K): HA 4.143 4.143 4.093 0.050 RESID 22 (K): H 7.939 7.939 8.346 -0.407 RESID 23 (R): HA 4.287 4.287 4.111 0.176 RESID 23 (R): H 7.687 7.687 7.609 0.078 RESID 24 (L): HA 3.708 3.708 4.528 -0.820 RESID 24 (L): H 7.389 7.389 7.247 0.142 RESID 25 (P): HA 4.313 4.313 4.413 -0.100 RESID 26 (K): HA 4.227 4.227 4.595 -0.368 RESID 26 (K): H 7.870 7.870 7.753 0.117 RESID 27 (L): HA 4.472 4.472 4.606 -0.134 RESID 27 (L): H 7.685 7.685 8.529 -0.844 N HA C CA CB H RESID 3 (I): ----- 0.162 ----- ----- ----- -0.102 RESID 4 (N): ----- 0.054 ----- ----- ----- -0.981 RESID 5 (T): ----- 0.110 ----- ----- ----- 0.058 RESID 6 (I): ----- -0.167 ----- ----- ----- -0.517 RESID 7 (K): ----- -0.330 ----- ----- ----- 0.143 RESID 8 (S): ----- -0.242 ----- ----- ----- 0.129 RESID 9 (L): ----- -0.027 ----- ----- ----- -0.344 RESID 10 (R): ----- -0.322 ----- ----- ----- 0.049 RESID 11 (V): ----- -0.095 ----- ----- ----- -0.165 RESID 12 (L): ----- -0.349 ----- ----- ----- -0.001 RESID 13 (R): ----- -0.205 ----- ----- ----- 0.075 RESID 14 (V): ----- -0.076 ----- ----- ----- 0.136 RESID 15 (L): ----- 0.229 ----- ----- ----- -0.513 RESID 16 (R): ----- 0.041 ----- ----- ----- 0.335 RESID 17 (P): ----- -0.108 ----- ----- ----- ----- RESID 18 (L): ----- -0.031 ----- ----- ----- -0.754 RESID 19 (K): ----- -0.072 ----- ----- ----- 0.401 RESID 20 (T): ----- 0.021 ----- ----- ----- 0.052 RESID 21 (I): ----- 0.162 ----- ----- ----- -0.336 RESID 22 (K): ----- 0.050 ----- ----- ----- -0.407 RESID 23 (R): ----- 0.176 ----- ----- ----- 0.078 RESID 24 (L): ----- -0.820 ----- ----- ----- 0.142 RESID 25 (P): ----- -0.100 ----- ----- ----- ----- RESID 26 (K): ----- -0.368 ----- ----- ----- 0.117 RESID 27 (L): ----- -0.134 ----- ----- ----- -0.844 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 26 Average Difference: 0.100 +/- 0.224 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 24 Average Difference: 0.108 +/- 0.404 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.777 0.012 RESID 2 (D): H 8.530 8.530 8.121 0.409 RESID 3 (I): HA 3.949 3.949 3.872 0.077 RESID 3 (I): H 8.313 8.313 8.421 -0.108 RESID 4 (N): HA 4.484 4.484 4.592 -0.108 RESID 4 (N): H 8.143 8.143 8.761 -0.618 RESID 5 (T): HA 4.195 4.195 4.069 0.126 RESID 5 (T): H 7.898 7.898 7.758 0.140 RESID 6 (I): HA 3.655 3.655 3.817 -0.162 RESID 6 (I): H 7.524 7.524 8.419 -0.895 RESID 7 (K): HA 3.846 3.846 4.157 -0.311 RESID 7 (K): H 8.139 8.139 7.677 0.462 RESID 8 (S): HA 4.130 4.130 4.544 -0.414 RESID 8 (S): H 7.782 7.782 7.537 0.245 RESID 9 (L): HA 4.026 4.026 4.122 -0.096 RESID 9 (L): H 7.975 7.975 8.582 -0.607 RESID 10 (R): HA 3.908 3.908 4.108 -0.200 RESID 10 (R): H 7.884 7.884 8.292 -0.408 RESID 11 (V): HA 3.663 3.663 3.787 -0.124 RESID 11 (V): H 7.663 7.663 7.695 -0.032 RESID 12 (L): HA 3.931 3.931 4.256 -0.325 RESID 12 (L): H 8.086 8.086 7.697 0.389 RESID 13 (R): HA 4.011 4.011 4.162 -0.151 RESID 13 (R): H 7.849 7.849 7.635 0.214 RESID 14 (V): HA 3.942 3.942 3.967 -0.025 RESID 14 (V): H 7.525 7.525 7.202 0.323 RESID 15 (L): HA 4.163 4.163 3.958 0.205 RESID 15 (L): H 7.947 7.947 8.503 -0.556 RESID 16 (R): HA 4.204 4.204 4.249 -0.045 RESID 16 (R): H 8.046 8.046 7.843 0.203 RESID 17 (P): HA 4.277 4.277 4.403 -0.126 RESID 18 (L): HA 4.095 4.095 4.208 -0.113 RESID 18 (L): H 7.504 7.504 8.249 -0.745 RESID 19 (K): HA 4.057 4.057 4.248 -0.191 RESID 19 (K): H 7.987 7.987 7.691 0.296 RESID 20 (T): HA 4.080 4.080 4.023 0.057 RESID 20 (T): H 7.655 7.655 7.608 0.047 RESID 21 (I): HA 3.905 3.905 4.164 -0.259 RESID 21 (I): H 7.826 7.826 7.431 0.395 RESID 22 (K): HA 4.143 4.143 4.046 0.097 RESID 22 (K): H 7.939 7.939 8.621 -0.682 RESID 23 (R): HA 4.287 4.287 4.445 -0.158 RESID 23 (R): H 7.687 7.687 7.684 0.003 RESID 24 (L): HA 3.708 3.708 4.280 -0.572 RESID 24 (L): H 7.389 7.389 7.772 -0.383 RESID 25 (P): HA 4.313 4.313 4.480 -0.167 RESID 26 (K): HA 4.227 4.227 4.570 -0.343 RESID 26 (K): H 7.870 7.870 7.772 0.098 RESID 27 (L): HA 4.472 4.472 4.420 0.052 RESID 27 (L): H 7.685 7.685 8.657 -0.972 N HA C CA CB H RESID 3 (I): ----- 0.077 ----- ----- ----- -0.108 RESID 4 (N): ----- -0.108 ----- ----- ----- -0.618 RESID 5 (T): ----- 0.126 ----- ----- ----- 0.140 RESID 6 (I): ----- -0.162 ----- ----- ----- -0.895 RESID 7 (K): ----- -0.311 ----- ----- ----- 0.462 RESID 8 (S): ----- -0.414 ----- ----- ----- 0.245 RESID 9 (L): ----- -0.096 ----- ----- ----- -0.607 RESID 10 (R): ----- -0.200 ----- ----- ----- -0.408 RESID 11 (V): ----- -0.124 ----- ----- ----- -0.032 RESID 12 (L): ----- -0.325 ----- ----- ----- 0.389 RESID 13 (R): ----- -0.151 ----- ----- ----- 0.214 RESID 14 (V): ----- -0.025 ----- ----- ----- 0.323 RESID 15 (L): ----- 0.205 ----- ----- ----- -0.556 RESID 16 (R): ----- -0.045 ----- ----- ----- 0.203 RESID 17 (P): ----- -0.126 ----- ----- ----- ----- RESID 18 (L): ----- -0.113 ----- ----- ----- -0.745 RESID 19 (K): ----- -0.191 ----- ----- ----- 0.296 RESID 20 (T): ----- 0.057 ----- ----- ----- 0.047 RESID 21 (I): ----- -0.259 ----- ----- ----- 0.395 RESID 22 (K): ----- 0.097 ----- ----- ----- -0.682 RESID 23 (R): ----- -0.158 ----- ----- ----- 0.003 RESID 24 (L): ----- -0.572 ----- ----- ----- -0.383 RESID 25 (P): ----- -0.167 ----- ----- ----- ----- RESID 26 (K): ----- -0.343 ----- ----- ----- 0.098 RESID 27 (L): ----- 0.052 ----- ----- ----- -0.972 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.216 ppm Count: 26 Average Difference: 0.125 +/- 0.179 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: 0.466 ppm Count: 24 Average Difference: 0.116 +/- 0.461 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.778 0.011 RESID 2 (D): H 8.530 8.530 8.539 -0.009 RESID 3 (I): HA 3.949 3.949 3.876 0.073 RESID 3 (I): H 8.313 8.313 8.482 -0.169 RESID 4 (N): HA 4.484 4.484 4.440 0.044 RESID 4 (N): H 8.143 8.143 9.155 -1.012 RESID 5 (T): HA 4.195 4.195 4.111 0.084 RESID 5 (T): H 7.898 7.898 7.387 0.511 RESID 6 (I): HA 3.655 3.655 3.800 -0.145 RESID 6 (I): H 7.524 7.524 7.599 -0.075 RESID 7 (K): HA 3.846 3.846 4.113 -0.267 RESID 7 (K): H 8.139 8.139 8.205 -0.066 RESID 8 (S): HA 4.130 4.130 4.422 -0.292 RESID 8 (S): H 7.782 7.782 7.753 0.029 RESID 9 (L): HA 4.026 4.026 4.156 -0.130 RESID 9 (L): H 7.975 7.975 8.337 -0.362 RESID 10 (R): HA 3.908 3.908 4.054 -0.146 RESID 10 (R): H 7.884 7.884 7.582 0.302 RESID 11 (V): HA 3.663 3.663 3.672 -0.009 RESID 11 (V): H 7.663 7.663 8.323 -0.660 RESID 12 (L): HA 3.931 3.931 4.215 -0.284 RESID 12 (L): H 8.086 8.086 8.411 -0.325 RESID 13 (R): HA 4.011 4.011 4.129 -0.118 RESID 13 (R): H 7.849 7.849 7.869 -0.020 RESID 14 (V): HA 3.942 3.942 3.942 -0.000 RESID 14 (V): H 7.525 7.525 7.254 0.271 RESID 15 (L): HA 4.163 4.163 3.908 0.255 RESID 15 (L): H 7.947 7.947 8.381 -0.434 RESID 16 (R): HA 4.204 4.204 4.211 -0.007 RESID 16 (R): H 8.046 8.046 7.596 0.450 RESID 17 (P): HA 4.277 4.277 4.369 -0.092 RESID 18 (L): HA 4.095 4.095 4.157 -0.062 RESID 18 (L): H 7.504 7.504 8.191 -0.687 RESID 19 (K): HA 4.057 4.057 4.251 -0.194 RESID 19 (K): H 7.987 7.987 7.593 0.394 RESID 20 (T): HA 4.080 4.080 4.049 0.031 RESID 20 (T): H 7.655 7.655 7.695 -0.040 RESID 21 (I): HA 3.905 3.905 4.073 -0.168 RESID 21 (I): H 7.826 7.826 7.769 0.057 RESID 22 (K): HA 4.143 4.143 4.057 0.086 RESID 22 (K): H 7.939 7.939 8.503 -0.564 RESID 23 (R): HA 4.287 4.287 4.118 0.169 RESID 23 (R): H 7.687 7.687 7.650 0.037 RESID 24 (L): HA 3.708 3.708 4.467 -0.759 RESID 24 (L): H 7.389 7.389 7.442 -0.053 RESID 25 (P): HA 4.313 4.313 4.385 -0.072 RESID 26 (K): HA 4.227 4.227 4.666 -0.439 RESID 26 (K): H 7.870 7.870 7.884 -0.014 RESID 27 (L): HA 4.472 4.472 4.657 -0.185 RESID 27 (L): H 7.685 7.685 8.016 -0.331 N HA C CA CB H RESID 3 (I): ----- 0.073 ----- ----- ----- -0.169 RESID 4 (N): ----- 0.044 ----- ----- ----- -1.012 RESID 5 (T): ----- 0.084 ----- ----- ----- 0.511 RESID 6 (I): ----- -0.145 ----- ----- ----- -0.075 RESID 7 (K): ----- -0.267 ----- ----- ----- -0.066 RESID 8 (S): ----- -0.292 ----- ----- ----- 0.029 RESID 9 (L): ----- -0.130 ----- ----- ----- -0.362 RESID 10 (R): ----- -0.146 ----- ----- ----- 0.302 RESID 11 (V): ----- -0.009 ----- ----- ----- -0.660 RESID 12 (L): ----- -0.284 ----- ----- ----- -0.325 RESID 13 (R): ----- -0.118 ----- ----- ----- -0.020 RESID 14 (V): ----- -0.000 ----- ----- ----- 0.271 RESID 15 (L): ----- 0.255 ----- ----- ----- -0.434 RESID 16 (R): ----- -0.007 ----- ----- ----- 0.450 RESID 17 (P): ----- -0.092 ----- ----- ----- ----- RESID 18 (L): ----- -0.062 ----- ----- ----- -0.687 RESID 19 (K): ----- -0.194 ----- ----- ----- 0.394 RESID 20 (T): ----- 0.031 ----- ----- ----- -0.040 RESID 21 (I): ----- -0.168 ----- ----- ----- 0.057 RESID 22 (K): ----- 0.086 ----- ----- ----- -0.564 RESID 23 (R): ----- 0.169 ----- ----- ----- 0.037 RESID 24 (L): ----- -0.759 ----- ----- ----- -0.053 RESID 25 (P): ----- -0.072 ----- ----- ----- ----- RESID 26 (K): ----- -0.439 ----- ----- ----- -0.014 RESID 27 (L): ----- -0.185 ----- ----- ----- -0.331 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 26 Average Difference: 0.101 +/- 0.205 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: 0.388 ppm Count: 24 Average Difference: 0.115 +/- 0.378 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.362 0.427 RESID 2 (D): H 8.530 8.530 8.463 0.067 RESID 3 (I): HA 3.949 3.949 3.764 0.185 RESID 3 (I): H 8.313 8.313 7.947 0.366 RESID 4 (N): HA 4.484 4.484 4.457 0.027 RESID 4 (N): H 8.143 8.143 8.551 -0.408 RESID 5 (T): HA 4.195 4.195 4.068 0.127 RESID 5 (T): H 7.898 7.898 7.338 0.560 RESID 6 (I): HA 3.655 3.655 3.792 -0.137 RESID 6 (I): H 7.524 7.524 7.728 -0.204 RESID 7 (K): HA 3.846 3.846 4.185 -0.339 RESID 7 (K): H 8.139 8.139 8.264 -0.125 RESID 8 (S): HA 4.130 4.130 4.331 -0.201 RESID 8 (S): H 7.782 7.782 7.814 -0.032 RESID 9 (L): HA 4.026 4.026 4.035 -0.009 RESID 9 (L): H 7.975 7.975 8.258 -0.283 RESID 10 (R): HA 3.908 3.908 4.104 -0.196 RESID 10 (R): H 7.884 7.884 8.098 -0.214 RESID 11 (V): HA 3.663 3.663 3.758 -0.095 RESID 11 (V): H 7.663 7.663 7.602 0.061 RESID 12 (L): HA 3.931 3.931 4.131 -0.200 RESID 12 (L): H 8.086 8.086 7.563 0.523 RESID 13 (R): HA 4.011 4.011 4.157 -0.146 RESID 13 (R): H 7.849 7.849 7.545 0.304 RESID 14 (V): HA 3.942 3.942 4.032 -0.090 RESID 14 (V): H 7.525 7.525 7.235 0.290 RESID 15 (L): HA 4.163 4.163 4.236 -0.073 RESID 15 (L): H 7.947 7.947 8.359 -0.412 RESID 16 (R): HA 4.204 4.204 4.423 -0.219 RESID 16 (R): H 8.046 8.046 7.561 0.485 RESID 17 (P): HA 4.277 4.277 4.389 -0.112 RESID 18 (L): HA 4.095 4.095 4.153 -0.058 RESID 18 (L): H 7.504 7.504 7.920 -0.416 RESID 19 (K): HA 4.057 4.057 4.234 -0.176 RESID 19 (K): H 7.987 7.987 8.164 -0.177 RESID 20 (T): HA 4.080 4.080 4.062 0.018 RESID 20 (T): H 7.655 7.655 7.591 0.064 RESID 21 (I): HA 3.905 3.905 4.214 -0.309 RESID 21 (I): H 7.826 7.826 7.429 0.397 RESID 22 (K): HA 4.143 4.143 4.030 0.113 RESID 22 (K): H 7.939 7.939 8.740 -0.801 RESID 23 (R): HA 4.287 4.287 4.444 -0.157 RESID 23 (R): H 7.687 7.687 7.567 0.120 RESID 24 (L): HA 3.708 3.708 4.357 -0.649 RESID 24 (L): H 7.389 7.389 7.864 -0.475 RESID 25 (P): HA 4.313 4.313 4.386 -0.073 RESID 26 (K): HA 4.227 4.227 4.687 -0.460 RESID 26 (K): H 7.870 7.870 7.883 -0.013 RESID 27 (L): HA 4.472 4.472 4.809 -0.337 RESID 27 (L): H 7.685 7.685 7.991 -0.306 N HA C CA CB H RESID 3 (I): ----- 0.185 ----- ----- ----- 0.366 RESID 4 (N): ----- 0.027 ----- ----- ----- -0.408 RESID 5 (T): ----- 0.127 ----- ----- ----- 0.560 RESID 6 (I): ----- -0.137 ----- ----- ----- -0.204 RESID 7 (K): ----- -0.339 ----- ----- ----- -0.125 RESID 8 (S): ----- -0.201 ----- ----- ----- -0.032 RESID 9 (L): ----- -0.009 ----- ----- ----- -0.283 RESID 10 (R): ----- -0.196 ----- ----- ----- -0.214 RESID 11 (V): ----- -0.095 ----- ----- ----- 0.061 RESID 12 (L): ----- -0.200 ----- ----- ----- 0.523 RESID 13 (R): ----- -0.146 ----- ----- ----- 0.304 RESID 14 (V): ----- -0.090 ----- ----- ----- 0.290 RESID 15 (L): ----- -0.073 ----- ----- ----- -0.412 RESID 16 (R): ----- -0.219 ----- ----- ----- 0.485 RESID 17 (P): ----- -0.112 ----- ----- ----- ----- RESID 18 (L): ----- -0.058 ----- ----- ----- -0.416 RESID 19 (K): ----- -0.176 ----- ----- ----- -0.177 RESID 20 (T): ----- 0.018 ----- ----- ----- 0.064 RESID 21 (I): ----- -0.309 ----- ----- ----- 0.397 RESID 22 (K): ----- 0.113 ----- ----- ----- -0.801 RESID 23 (R): ----- -0.157 ----- ----- ----- 0.120 RESID 24 (L): ----- -0.649 ----- ----- ----- -0.475 RESID 25 (P): ----- -0.073 ----- ----- ----- ----- RESID 26 (K): ----- -0.460 ----- ----- ----- -0.013 RESID 27 (L): ----- -0.337 ----- ----- ----- -0.306 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 26 Average Difference: 0.121 +/- 0.213 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: 0.354 ppm Count: 24 Average Difference: 0.026 +/- 0.360 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.415 0.374 RESID 2 (D): H 8.530 8.530 8.630 -0.100 RESID 3 (I): HA 3.949 3.949 3.703 0.246 RESID 3 (I): H 8.313 8.313 8.120 0.193 RESID 4 (N): HA 4.484 4.484 4.563 -0.079 RESID 4 (N): H 8.143 8.143 8.501 -0.358 RESID 5 (T): HA 4.195 4.195 4.084 0.111 RESID 5 (T): H 7.898 7.898 7.983 -0.085 RESID 6 (I): HA 3.655 3.655 3.943 -0.288 RESID 6 (I): H 7.524 7.524 7.868 -0.344 RESID 7 (K): HA 3.846 3.846 4.141 -0.295 RESID 7 (K): H 8.139 8.139 7.761 0.378 RESID 8 (S): HA 4.130 4.130 4.459 -0.329 RESID 8 (S): H 7.782 7.782 7.518 0.264 RESID 9 (L): HA 4.026 4.026 3.906 0.120 RESID 9 (L): H 7.975 7.975 8.685 -0.710 RESID 10 (R): HA 3.908 3.908 4.025 -0.117 RESID 10 (R): H 7.884 7.884 7.934 -0.050 RESID 11 (V): HA 3.663 3.663 3.765 -0.102 RESID 11 (V): H 7.663 7.663 7.683 -0.020 RESID 12 (L): HA 3.931 3.931 4.144 -0.213 RESID 12 (L): H 8.086 8.086 7.945 0.141 RESID 13 (R): HA 4.011 4.011 4.178 -0.167 RESID 13 (R): H 7.849 7.849 7.728 0.121 RESID 14 (V): HA 3.942 3.942 3.987 -0.045 RESID 14 (V): H 7.525 7.525 7.085 0.440 RESID 15 (L): HA 4.163 4.163 4.093 0.070 RESID 15 (L): H 7.947 7.947 8.444 -0.497 RESID 16 (R): HA 4.204 4.204 4.470 -0.266 RESID 16 (R): H 8.046 8.046 7.559 0.487 RESID 17 (P): HA 4.277 4.277 4.367 -0.090 RESID 18 (L): HA 4.095 4.095 4.086 0.009 RESID 18 (L): H 7.504 7.504 8.024 -0.520 RESID 19 (K): HA 4.057 4.057 4.218 -0.162 RESID 19 (K): H 7.987 7.987 8.226 -0.239 RESID 20 (T): HA 4.080 4.080 4.030 0.050 RESID 20 (T): H 7.655 7.655 7.546 0.109 RESID 21 (I): HA 3.905 3.905 3.916 -0.011 RESID 21 (I): H 7.826 7.826 7.437 0.389 RESID 22 (K): HA 4.143 4.143 4.006 0.137 RESID 22 (K): H 7.939 7.939 8.615 -0.676 RESID 23 (R): HA 4.287 4.287 4.207 0.080 RESID 23 (R): H 7.687 7.687 7.520 0.167 RESID 24 (L): HA 3.708 3.708 4.293 -0.585 RESID 24 (L): H 7.389 7.389 8.088 -0.699 RESID 25 (P): HA 4.313 4.313 4.530 -0.217 RESID 26 (K): HA 4.227 4.227 4.057 0.170 RESID 26 (K): H 7.870 7.870 7.949 -0.079 RESID 27 (L): HA 4.472 4.472 4.874 -0.402 RESID 27 (L): H 7.685 7.685 8.135 -0.450 N HA C CA CB H RESID 3 (I): ----- 0.246 ----- ----- ----- 0.193 RESID 4 (N): ----- -0.079 ----- ----- ----- -0.358 RESID 5 (T): ----- 0.111 ----- ----- ----- -0.085 RESID 6 (I): ----- -0.288 ----- ----- ----- -0.344 RESID 7 (K): ----- -0.295 ----- ----- ----- 0.378 RESID 8 (S): ----- -0.329 ----- ----- ----- 0.264 RESID 9 (L): ----- 0.120 ----- ----- ----- -0.710 RESID 10 (R): ----- -0.117 ----- ----- ----- -0.050 RESID 11 (V): ----- -0.102 ----- ----- ----- -0.020 RESID 12 (L): ----- -0.213 ----- ----- ----- 0.141 RESID 13 (R): ----- -0.167 ----- ----- ----- 0.121 RESID 14 (V): ----- -0.045 ----- ----- ----- 0.440 RESID 15 (L): ----- 0.070 ----- ----- ----- -0.497 RESID 16 (R): ----- -0.266 ----- ----- ----- 0.487 RESID 17 (P): ----- -0.090 ----- ----- ----- ----- RESID 18 (L): ----- 0.009 ----- ----- ----- -0.520 RESID 19 (K): ----- -0.162 ----- ----- ----- -0.239 RESID 20 (T): ----- 0.050 ----- ----- ----- 0.109 RESID 21 (I): ----- -0.011 ----- ----- ----- 0.389 RESID 22 (K): ----- 0.137 ----- ----- ----- -0.676 RESID 23 (R): ----- 0.080 ----- ----- ----- 0.167 RESID 24 (L): ----- -0.585 ----- ----- ----- -0.699 RESID 25 (P): ----- -0.217 ----- ----- ----- ----- RESID 26 (K): ----- 0.170 ----- ----- ----- -0.079 RESID 27 (L): ----- -0.402 ----- ----- ----- -0.450 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.226 ppm Count: 26 Average Difference: 0.077 +/- 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: 0.377 ppm Count: 24 Average Difference: 0.089 +/- 0.374 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.731 0.058 RESID 2 (D): H 8.530 8.530 8.182 0.348 RESID 3 (I): HA 3.949 3.949 3.846 0.103 RESID 3 (I): H 8.313 8.313 8.627 -0.314 RESID 4 (N): HA 4.484 4.484 4.512 -0.028 RESID 4 (N): H 8.143 8.143 8.206 -0.063 RESID 5 (T): HA 4.195 4.195 4.133 0.062 RESID 5 (T): H 7.898 7.898 8.907 -1.009 RESID 6 (I): HA 3.655 3.655 3.961 -0.306 RESID 6 (I): H 7.524 7.524 7.604 -0.080 RESID 7 (K): HA 3.846 3.846 4.196 -0.350 RESID 7 (K): H 8.139 8.139 7.957 0.182 RESID 8 (S): HA 4.130 4.130 4.275 -0.145 RESID 8 (S): H 7.782 7.782 7.833 -0.051 RESID 9 (L): HA 4.026 4.026 4.093 -0.068 RESID 9 (L): H 7.975 7.975 7.056 0.919 RESID 10 (R): HA 3.908 3.908 4.035 -0.127 RESID 10 (R): H 7.884 7.884 7.740 0.144 RESID 11 (V): HA 3.663 3.663 3.717 -0.054 RESID 11 (V): H 7.663 7.663 8.229 -0.566 RESID 12 (L): HA 3.931 3.931 4.165 -0.234 RESID 12 (L): H 8.086 8.086 7.493 0.593 RESID 13 (R): HA 4.011 4.011 4.161 -0.150 RESID 13 (R): H 7.849 7.849 7.868 -0.019 RESID 14 (V): HA 3.942 3.942 3.944 -0.002 RESID 14 (V): H 7.525 7.525 7.218 0.307 RESID 15 (L): HA 4.163 4.163 3.894 0.269 RESID 15 (L): H 7.947 7.947 8.663 -0.716 RESID 16 (R): HA 4.204 4.204 4.244 -0.040 RESID 16 (R): H 8.046 8.046 7.756 0.290 RESID 17 (P): HA 4.277 4.277 4.401 -0.124 RESID 18 (L): HA 4.095 4.095 4.040 0.055 RESID 18 (L): H 7.504 7.504 7.902 -0.398 RESID 19 (K): HA 4.057 4.057 4.168 -0.111 RESID 19 (K): H 7.987 7.987 8.043 -0.056 RESID 20 (T): HA 4.080 4.080 4.087 -0.007 RESID 20 (T): H 7.655 7.655 7.612 0.043 RESID 21 (I): HA 3.905 3.905 3.879 0.026 RESID 21 (I): H 7.826 7.826 7.537 0.289 RESID 22 (K): HA 4.143 4.143 3.988 0.155 RESID 22 (K): H 7.939 7.939 8.530 -0.591 RESID 23 (R): HA 4.287 4.287 4.016 0.271 RESID 23 (R): H 7.687 7.687 7.651 0.036 RESID 24 (L): HA 3.708 3.708 4.315 -0.607 RESID 24 (L): H 7.389 7.389 8.003 -0.614 RESID 25 (P): HA 4.313 4.313 4.457 -0.144 RESID 26 (K): HA 4.227 4.227 4.303 -0.076 RESID 26 (K): H 7.870 7.870 7.478 0.392 RESID 27 (L): HA 4.472 4.472 4.322 0.150 RESID 27 (L): H 7.685 7.685 8.657 -0.972 N HA C CA CB H RESID 3 (I): ----- 0.103 ----- ----- ----- -0.314 RESID 4 (N): ----- -0.028 ----- ----- ----- -0.063 RESID 5 (T): ----- 0.062 ----- ----- ----- -1.009 RESID 6 (I): ----- -0.306 ----- ----- ----- -0.080 RESID 7 (K): ----- -0.350 ----- ----- ----- 0.182 RESID 8 (S): ----- -0.145 ----- ----- ----- -0.051 RESID 9 (L): ----- -0.068 ----- ----- ----- 0.919 RESID 10 (R): ----- -0.127 ----- ----- ----- 0.144 RESID 11 (V): ----- -0.054 ----- ----- ----- -0.566 RESID 12 (L): ----- -0.234 ----- ----- ----- 0.593 RESID 13 (R): ----- -0.150 ----- ----- ----- -0.019 RESID 14 (V): ----- -0.002 ----- ----- ----- 0.307 RESID 15 (L): ----- 0.269 ----- ----- ----- -0.716 RESID 16 (R): ----- -0.040 ----- ----- ----- 0.290 RESID 17 (P): ----- -0.124 ----- ----- ----- ----- RESID 18 (L): ----- 0.055 ----- ----- ----- -0.398 RESID 19 (K): ----- -0.111 ----- ----- ----- -0.056 RESID 20 (T): ----- -0.007 ----- ----- ----- 0.043 RESID 21 (I): ----- 0.026 ----- ----- ----- 0.289 RESID 22 (K): ----- 0.155 ----- ----- ----- -0.591 RESID 23 (R): ----- 0.271 ----- ----- ----- 0.036 RESID 24 (L): ----- -0.607 ----- ----- ----- -0.614 RESID 25 (P): ----- -0.144 ----- ----- ----- ----- RESID 26 (K): ----- -0.076 ----- ----- ----- 0.392 RESID 27 (L): ----- 0.150 ----- ----- ----- -0.972 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 26 Average Difference: 0.055 +/- 0.190 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: 0.482 ppm Count: 24 Average Difference: 0.079 +/- 0.486 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.789 4.789 4.433 0.356 RESID 2 (D): H 8.530 8.530 8.537 -0.007 RESID 3 (I): HA 3.949 3.949 3.951 -0.002 RESID 3 (I): H 8.313 8.313 8.038 0.275 RESID 4 (N): HA 4.484 4.484 4.781 -0.297 RESID 4 (N): H 8.143 8.143 8.110 0.033 RESID 5 (T): HA 4.195 4.195 4.064 0.131 RESID 5 (T): H 7.898 7.898 8.090 -0.192 RESID 6 (I): HA 3.655 3.655 3.782 -0.127 RESID 6 (I): H 7.524 7.524 8.625 -1.101 RESID 7 (K): HA 3.846 3.846 4.188 -0.342 RESID 7 (K): H 8.139 8.139 8.486 -0.347 RESID 8 (S): HA 4.130 4.130 4.555 -0.425 RESID 8 (S): H 7.782 7.782 7.747 0.035 RESID 9 (L): HA 4.026 4.026 4.239 -0.213 RESID 9 (L): H 7.975 7.975 8.382 -0.407 RESID 10 (R): HA 3.908 3.908 4.220 -0.312 RESID 10 (R): H 7.884 7.884 7.528 0.356 RESID 11 (V): HA 3.663 3.663 3.652 0.011 RESID 11 (V): H 7.663 7.663 7.646 0.017 RESID 12 (L): HA 3.931 3.931 4.157 -0.226 RESID 12 (L): H 8.086 8.086 7.937 0.149 RESID 13 (R): HA 4.011 4.011 4.215 -0.204 RESID 13 (R): H 7.849 7.849 7.703 0.146 RESID 14 (V): HA 3.942 3.942 4.001 -0.059 RESID 14 (V): H 7.525 7.525 7.479 0.046 RESID 15 (L): HA 4.163 4.163 4.016 0.147 RESID 15 (L): H 7.947 7.947 8.551 -0.604 RESID 16 (R): HA 4.204 4.204 4.305 -0.101 RESID 16 (R): H 8.046 8.046 7.929 0.117 RESID 17 (P): HA 4.277 4.277 4.401 -0.124 RESID 18 (L): HA 4.095 4.095 4.060 0.035 RESID 18 (L): H 7.504 7.504 7.772 -0.268 RESID 19 (K): HA 4.057 4.057 4.193 -0.136 RESID 19 (K): H 7.987 7.987 7.673 0.314 RESID 20 (T): HA 4.080 4.080 4.031 0.049 RESID 20 (T): H 7.655 7.655 7.655 -0.000 RESID 21 (I): HA 3.905 3.905 3.901 0.003 RESID 21 (I): H 7.826 7.826 7.371 0.455 RESID 22 (K): HA 4.143 4.143 3.985 0.158 RESID 22 (K): H 7.939 7.939 8.570 -0.631 RESID 23 (R): HA 4.287 4.287 4.083 0.204 RESID 23 (R): H 7.687 7.687 7.606 0.081 RESID 24 (L): HA 3.708 3.708 4.250 -0.542 RESID 24 (L): H 7.389 7.389 7.831 -0.442 RESID 25 (P): HA 4.313 4.313 4.369 -0.056 RESID 26 (K): HA 4.227 4.227 4.151 0.076 RESID 26 (K): H 7.870 7.870 7.497 0.373 RESID 27 (L): HA 4.472 4.472 4.072 0.400 RESID 27 (L): H 7.685 7.685 8.585 -0.900 N HA C CA CB H RESID 3 (I): ----- -0.002 ----- ----- ----- 0.275 RESID 4 (N): ----- -0.297 ----- ----- ----- 0.033 RESID 5 (T): ----- 0.131 ----- ----- ----- -0.192 RESID 6 (I): ----- -0.127 ----- ----- ----- -1.101 RESID 7 (K): ----- -0.342 ----- ----- ----- -0.347 RESID 8 (S): ----- -0.425 ----- ----- ----- 0.035 RESID 9 (L): ----- -0.213 ----- ----- ----- -0.407 RESID 10 (R): ----- -0.312 ----- ----- ----- 0.356 RESID 11 (V): ----- 0.011 ----- ----- ----- 0.017 RESID 12 (L): ----- -0.226 ----- ----- ----- 0.149 RESID 13 (R): ----- -0.204 ----- ----- ----- 0.146 RESID 14 (V): ----- -0.059 ----- ----- ----- 0.046 RESID 15 (L): ----- 0.147 ----- ----- ----- -0.604 RESID 16 (R): ----- -0.101 ----- ----- ----- 0.117 RESID 17 (P): ----- -0.124 ----- ----- ----- ----- RESID 18 (L): ----- 0.035 ----- ----- ----- -0.268 RESID 19 (K): ----- -0.136 ----- ----- ----- 0.314 RESID 20 (T): ----- 0.049 ----- ----- ----- -0.000 RESID 21 (I): ----- 0.003 ----- ----- ----- 0.455 RESID 22 (K): ----- 0.158 ----- ----- ----- -0.631 RESID 23 (R): ----- 0.204 ----- ----- ----- 0.081 RESID 24 (L): ----- -0.542 ----- ----- ----- -0.442 RESID 25 (P): ----- -0.056 ----- ----- ----- ----- RESID 26 (K): ----- 0.076 ----- ----- ----- 0.373 RESID 27 (L): ----- 0.400 ----- ----- ----- -0.900 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.231 ppm Count: 26 Average Difference: 0.061 +/- 0.227 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: 0.413 ppm Count: 24 Average Difference: 0.104 +/- 0.408 ppm