For BMRB entry 25670: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.604 -0.010 RESID 3 (Y): HA 4.533 4.533 4.195 0.338 RESID 3 (Y): H 8.284 8.284 8.794 -0.510 RESID 4 (G): H 6.958 6.958 7.636 -0.678 RESID 5 (N): HA 4.697 4.697 4.770 -0.073 RESID 5 (N): H 8.348 8.348 7.844 0.504 RESID 6 (G): H 8.358 8.358 7.915 0.443 RESID 7 (V): HA 4.425 4.425 4.205 0.220 RESID 7 (V): H 7.768 7.768 7.856 -0.088 RESID 8 (S): HA 4.929 4.929 4.572 0.357 RESID 8 (S): H 8.548 8.548 8.256 0.292 RESID 9 (C): HA 5.407 5.407 5.295 0.112 RESID 9 (C): H 8.600 8.600 8.999 -0.399 RESID 10 (N): HA 4.825 4.825 4.805 0.020 RESID 10 (N): H 8.897 8.897 9.165 -0.268 RESID 11 (K): HA 4.210 4.210 4.377 -0.167 RESID 11 (K): H 8.172 8.172 7.913 0.259 RESID 12 (K): HA 4.344 4.344 4.122 0.222 RESID 12 (K): H 8.262 8.262 8.228 0.034 RESID 13 (G): H 7.960 7.960 7.633 0.327 RESID 14 (C): HA 5.449 5.449 5.703 -0.254 RESID 14 (C): H 8.296 8.296 8.364 -0.068 RESID 15 (S): HA 4.628 4.628 4.392 0.236 RESID 15 (S): H 8.853 8.853 8.709 0.144 RESID 16 (V): HA 4.240 4.240 3.644 0.596 RESID 16 (V): H 7.987 7.987 7.555 0.432 RESID 17 (D): H 8.397 8.397 8.287 0.110 RESID 18 (W): HA 4.488 4.488 4.475 0.013 RESID 18 (W): H 8.013 8.013 8.240 -0.227 RESID 19 (G): H 8.325 8.325 8.456 -0.131 RESID 20 (K): HA 4.263 4.263 4.424 -0.161 RESID 20 (K): H 7.700 7.700 7.709 -0.009 RESID 21 (A): HA 4.210 4.210 4.133 0.077 RESID 21 (A): H 7.992 7.992 7.905 0.087 RESID 22 (I): HA 4.027 4.027 3.855 0.172 RESID 22 (I): H 7.972 7.972 8.278 -0.306 RESID 23 (G): H 7.914 7.914 7.737 0.177 RESID 24 (I): HA 4.065 4.065 3.934 0.131 RESID 24 (I): H 7.760 7.760 7.446 0.314 RESID 25 (I): HA 3.995 3.995 3.798 0.197 RESID 25 (I): H 8.063 8.063 7.605 0.458 RESID 26 (G): H 8.361 8.361 8.059 0.302 RESID 27 (N): HA 4.677 4.677 4.504 0.173 RESID 27 (N): H 8.064 8.064 7.731 0.333 RESID 28 (N): HA 4.629 4.629 4.406 0.223 RESID 28 (N): H 8.289 8.289 7.667 0.622 RESID 29 (A): HA 4.215 4.215 4.202 0.013 RESID 29 (A): H 8.348 8.348 8.094 0.254 RESID 30 (A): HA 4.184 4.184 4.001 0.183 RESID 30 (A): H 8.080 8.080 7.572 0.508 RESID 31 (A): HA 4.182 4.182 4.098 0.084 RESID 31 (A): H 7.967 7.967 7.743 0.224 RESID 32 (N): HA 4.607 4.607 4.555 0.052 RESID 32 (N): H 8.058 8.058 7.770 0.288 RESID 33 (L): HA 4.322 4.322 4.225 0.097 RESID 33 (L): H 8.172 8.172 7.576 0.596 RESID 34 (T): HA 4.355 4.355 4.217 0.138 RESID 34 (T): H 7.990 7.990 7.776 0.214 RESID 35 (T): HA 4.408 4.408 3.967 0.441 RESID 35 (T): H 7.830 7.830 7.528 0.302 RESID 36 (G): H 8.175 8.175 8.313 -0.138 RESID 37 (G): H 8.322 8.322 7.814 0.508 RESID 39 (A): HA 4.321 4.321 4.413 -0.092 RESID 39 (A): H 8.130 8.130 8.597 -0.467 RESID 40 (G): H 8.156 8.156 8.653 -0.497 RESID 41 (W): HA 4.660 4.660 4.596 0.064 RESID 41 (W): H 7.930 7.930 7.564 0.366 N HA C CA CB H RESID 3 (Y): ----- 0.338 ----- ----- ----- -0.510 RESID 4 (G): ----- ----- ----- ----- ----- -0.678 RESID 5 (N): ----- -0.073 ----- ----- ----- 0.504 RESID 6 (G): ----- ----- ----- ----- ----- 0.443 RESID 7 (V): ----- 0.220 ----- ----- ----- -0.088 RESID 8 (S): ----- 0.357 ----- ----- ----- 0.292 RESID 9 (C): ----- 0.112 ----- ----- ----- -0.399 RESID 10 (N): ----- 0.020 ----- ----- ----- -0.268 RESID 11 (K): ----- -0.167 ----- ----- ----- 0.259 RESID 12 (K): ----- 0.222 ----- ----- ----- 0.034 RESID 13 (G): ----- ----- ----- ----- ----- 0.327 RESID 14 (C): ----- -0.254 ----- ----- ----- -0.068 RESID 15 (S): ----- 0.236 ----- ----- ----- 0.144 RESID 16 (V): ----- 0.596 ----- ----- ----- 0.432 RESID 17 (D): ----- ----- ----- ----- ----- 0.110 RESID 18 (W): ----- 0.013 ----- ----- ----- -0.227 RESID 19 (G): ----- ----- ----- ----- ----- -0.131 RESID 20 (K): ----- -0.161 ----- ----- ----- -0.009 RESID 21 (A): ----- 0.077 ----- ----- ----- 0.087 RESID 22 (I): ----- 0.172 ----- ----- ----- -0.306 RESID 23 (G): ----- ----- ----- ----- ----- 0.177 RESID 24 (I): ----- 0.131 ----- ----- ----- 0.314 RESID 25 (I): ----- 0.197 ----- ----- ----- 0.458 RESID 26 (G): ----- ----- ----- ----- ----- 0.302 RESID 27 (N): ----- 0.173 ----- ----- ----- 0.333 RESID 28 (N): ----- 0.223 ----- ----- ----- 0.622 RESID 29 (A): ----- 0.013 ----- ----- ----- 0.254 RESID 30 (A): ----- 0.183 ----- ----- ----- 0.508 RESID 31 (A): ----- 0.084 ----- ----- ----- 0.224 RESID 32 (N): ----- 0.052 ----- ----- ----- 0.288 RESID 33 (L): ----- 0.097 ----- ----- ----- 0.596 RESID 34 (T): ----- 0.138 ----- ----- ----- 0.214 RESID 35 (T): ----- 0.441 ----- ----- ----- 0.302 RESID 36 (G): ----- ----- ----- ----- ----- -0.138 RESID 37 (G): ----- ----- ----- ----- ----- 0.508 RESID 39 (A): ----- -0.092 ----- ----- ----- -0.467 RESID 40 (G): ----- ----- ----- ----- ----- -0.497 RESID 41 (W): ----- 0.064 ----- ----- ----- 0.366 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 46 Average Difference: -0.120 +/- 0.258 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: 0.351 ppm Count: 39 Average Difference: -0.110 +/- 0.338 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.562 0.032 RESID 3 (Y): HA 4.533 4.533 4.270 0.263 RESID 3 (Y): H 8.284 8.284 8.718 -0.434 RESID 4 (G): H 6.958 6.958 7.682 -0.724 RESID 5 (N): HA 4.697 4.697 4.563 0.134 RESID 5 (N): H 8.348 8.348 8.190 0.158 RESID 6 (G): H 8.358 8.358 7.697 0.661 RESID 7 (V): HA 4.425 4.425 4.134 0.291 RESID 7 (V): H 7.768 7.768 7.828 -0.060 RESID 8 (S): HA 4.929 4.929 4.990 -0.061 RESID 8 (S): H 8.548 8.548 8.340 0.208 RESID 9 (C): HA 5.407 5.407 5.087 0.320 RESID 9 (C): H 8.600 8.600 8.372 0.228 RESID 10 (N): HA 4.825 4.825 4.865 -0.040 RESID 10 (N): H 8.897 8.897 8.835 0.062 RESID 11 (K): HA 4.210 4.210 4.437 -0.227 RESID 11 (K): H 8.172 8.172 7.931 0.241 RESID 12 (K): HA 4.344 4.344 4.153 0.191 RESID 12 (K): H 8.262 8.262 8.418 -0.156 RESID 13 (G): H 7.960 7.960 7.872 0.088 RESID 14 (C): HA 5.449 5.449 5.196 0.253 RESID 14 (C): H 8.296 8.296 8.490 -0.194 RESID 15 (S): HA 4.628 4.628 4.392 0.236 RESID 15 (S): H 8.853 8.853 8.818 0.035 RESID 16 (V): HA 4.240 4.240 3.531 0.709 RESID 16 (V): H 7.987 7.987 7.581 0.406 RESID 17 (D): H 8.397 8.397 7.975 0.422 RESID 18 (W): HA 4.488 4.488 4.532 -0.044 RESID 18 (W): H 8.013 8.013 8.162 -0.149 RESID 19 (G): H 8.325 8.325 8.395 -0.070 RESID 20 (K): HA 4.263 4.263 4.587 -0.324 RESID 20 (K): H 7.700 7.700 7.884 -0.184 RESID 21 (A): HA 4.210 4.210 4.227 -0.017 RESID 21 (A): H 7.992 7.992 7.964 0.028 RESID 22 (I): HA 4.027 4.027 3.833 0.194 RESID 22 (I): H 7.972 7.972 8.305 -0.333 RESID 23 (G): H 7.914 7.914 7.685 0.229 RESID 24 (I): HA 4.065 4.065 3.796 0.269 RESID 24 (I): H 7.760 7.760 7.578 0.182 RESID 25 (I): HA 3.995 3.995 3.771 0.224 RESID 25 (I): H 8.063 8.063 7.640 0.423 RESID 26 (G): H 8.361 8.361 7.775 0.586 RESID 27 (N): HA 4.677 4.677 4.867 -0.190 RESID 27 (N): H 8.064 8.064 8.073 -0.009 RESID 28 (N): HA 4.629 4.629 4.788 -0.159 RESID 28 (N): H 8.289 8.289 7.890 0.399 RESID 29 (A): HA 4.215 4.215 4.526 -0.311 RESID 29 (A): H 8.348 8.348 8.388 -0.040 RESID 30 (A): HA 4.184 4.184 4.039 0.145 RESID 30 (A): H 8.080 8.080 8.179 -0.099 RESID 31 (A): HA 4.182 4.182 4.036 0.146 RESID 31 (A): H 7.967 7.967 8.501 -0.534 RESID 32 (N): HA 4.607 4.607 4.690 -0.083 RESID 32 (N): H 8.058 8.058 7.472 0.586 RESID 33 (L): HA 4.322 4.322 4.096 0.226 RESID 33 (L): H 8.172 8.172 8.309 -0.137 RESID 34 (T): HA 4.355 4.355 4.215 0.140 RESID 34 (T): H 7.990 7.990 7.958 0.032 RESID 35 (T): HA 4.408 4.408 4.323 0.085 RESID 35 (T): H 7.830 7.830 7.603 0.227 RESID 36 (G): H 8.175 8.175 8.238 -0.063 RESID 37 (G): H 8.322 8.322 8.264 0.058 RESID 39 (A): HA 4.321 4.321 4.632 -0.311 RESID 39 (A): H 8.130 8.130 8.509 -0.379 RESID 40 (G): H 8.156 8.156 8.022 0.134 RESID 41 (W): HA 4.660 4.660 5.113 -0.453 RESID 41 (W): H 7.930 7.930 7.446 0.484 N HA C CA CB H RESID 3 (Y): ----- 0.263 ----- ----- ----- -0.434 RESID 4 (G): ----- ----- ----- ----- ----- -0.724 RESID 5 (N): ----- 0.134 ----- ----- ----- 0.158 RESID 6 (G): ----- ----- ----- ----- ----- 0.661 RESID 7 (V): ----- 0.291 ----- ----- ----- -0.060 RESID 8 (S): ----- -0.061 ----- ----- ----- 0.208 RESID 9 (C): ----- 0.320 ----- ----- ----- 0.228 RESID 10 (N): ----- -0.040 ----- ----- ----- 0.062 RESID 11 (K): ----- -0.227 ----- ----- ----- 0.241 RESID 12 (K): ----- 0.191 ----- ----- ----- -0.156 RESID 13 (G): ----- ----- ----- ----- ----- 0.088 RESID 14 (C): ----- 0.253 ----- ----- ----- -0.194 RESID 15 (S): ----- 0.236 ----- ----- ----- 0.035 RESID 16 (V): ----- 0.709 ----- ----- ----- 0.406 RESID 17 (D): ----- ----- ----- ----- ----- 0.422 RESID 18 (W): ----- -0.044 ----- ----- ----- -0.149 RESID 19 (G): ----- ----- ----- ----- ----- -0.070 RESID 20 (K): ----- -0.324 ----- ----- ----- -0.184 RESID 21 (A): ----- -0.017 ----- ----- ----- 0.028 RESID 22 (I): ----- 0.194 ----- ----- ----- -0.333 RESID 23 (G): ----- ----- ----- ----- ----- 0.229 RESID 24 (I): ----- 0.269 ----- ----- ----- 0.182 RESID 25 (I): ----- 0.224 ----- ----- ----- 0.423 RESID 26 (G): ----- ----- ----- ----- ----- 0.586 RESID 27 (N): ----- -0.190 ----- ----- ----- -0.009 RESID 28 (N): ----- -0.159 ----- ----- ----- 0.399 RESID 29 (A): ----- -0.311 ----- ----- ----- -0.040 RESID 30 (A): ----- 0.145 ----- ----- ----- -0.099 RESID 31 (A): ----- 0.146 ----- ----- ----- -0.534 RESID 32 (N): ----- -0.083 ----- ----- ----- 0.586 RESID 33 (L): ----- 0.226 ----- ----- ----- -0.137 RESID 34 (T): ----- 0.140 ----- ----- ----- 0.032 RESID 35 (T): ----- 0.085 ----- ----- ----- 0.227 RESID 36 (G): ----- ----- ----- ----- ----- -0.063 RESID 37 (G): ----- ----- ----- ----- ----- 0.058 RESID 39 (A): ----- -0.311 ----- ----- ----- -0.379 RESID 40 (G): ----- ----- ----- ----- ----- 0.134 RESID 41 (W): ----- -0.453 ----- ----- ----- 0.484 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 46 Average Difference: -0.039 +/- 0.271 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: 0.312 ppm Count: 39 Average Difference: -0.060 +/- 0.311 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.402 0.192 RESID 3 (Y): HA 4.533 4.533 4.177 0.356 RESID 3 (Y): H 8.284 8.284 8.794 -0.510 RESID 4 (G): H 6.958 6.958 7.922 -0.964 RESID 5 (N): HA 4.697 4.697 4.586 0.111 RESID 5 (N): H 8.348 8.348 8.136 0.212 RESID 6 (G): H 8.358 8.358 7.729 0.629 RESID 7 (V): HA 4.425 4.425 3.830 0.595 RESID 7 (V): H 7.768 7.768 7.813 -0.045 RESID 8 (S): HA 4.929 4.929 4.710 0.219 RESID 8 (S): H 8.548 8.548 8.191 0.357 RESID 9 (C): HA 5.407 5.407 5.224 0.183 RESID 9 (C): H 8.600 8.600 8.856 -0.256 RESID 10 (N): HA 4.825 4.825 4.782 0.043 RESID 10 (N): H 8.897 8.897 8.728 0.169 RESID 11 (K): HA 4.210 4.210 4.539 -0.329 RESID 11 (K): H 8.172 8.172 8.103 0.069 RESID 12 (K): HA 4.344 4.344 4.158 0.186 RESID 12 (K): H 8.262 8.262 8.346 -0.084 RESID 13 (G): H 7.960 7.960 7.830 0.130 RESID 14 (C): HA 5.449 5.449 5.296 0.153 RESID 14 (C): H 8.296 8.296 8.285 0.011 RESID 15 (S): HA 4.628 4.628 4.499 0.129 RESID 15 (S): H 8.853 8.853 8.600 0.253 RESID 16 (V): HA 4.240 4.240 3.649 0.591 RESID 16 (V): H 7.987 7.987 7.572 0.415 RESID 17 (D): H 8.397 8.397 8.380 0.017 RESID 18 (W): HA 4.488 4.488 4.516 -0.028 RESID 18 (W): H 8.013 8.013 8.081 -0.068 RESID 19 (G): H 8.325 8.325 8.286 0.039 RESID 20 (K): HA 4.263 4.263 4.686 -0.423 RESID 20 (K): H 7.700 7.700 7.636 0.064 RESID 21 (A): HA 4.210 4.210 4.501 -0.291 RESID 21 (A): H 7.992 7.992 8.053 -0.061 RESID 22 (I): HA 4.027 4.027 3.954 0.073 RESID 22 (I): H 7.972 7.972 8.145 -0.173 RESID 23 (G): H 7.914 7.914 8.443 -0.529 RESID 24 (I): HA 4.065 4.065 3.995 0.070 RESID 24 (I): H 7.760 7.760 7.739 0.021 RESID 25 (I): HA 3.995 3.995 3.682 0.313 RESID 25 (I): H 8.063 8.063 7.632 0.431 RESID 26 (G): H 8.361 8.361 8.287 0.074 RESID 27 (N): HA 4.677 4.677 4.746 -0.069 RESID 27 (N): H 8.064 8.064 7.923 0.141 RESID 28 (N): HA 4.629 4.629 4.524 0.105 RESID 28 (N): H 8.289 8.289 8.056 0.233 RESID 29 (A): HA 4.215 4.215 4.179 0.036 RESID 29 (A): H 8.348 8.348 8.546 -0.198 RESID 30 (A): HA 4.184 4.184 4.060 0.124 RESID 30 (A): H 8.080 8.080 8.097 -0.017 RESID 31 (A): HA 4.182 4.182 4.156 0.026 RESID 31 (A): H 7.967 7.967 7.673 0.294 RESID 32 (N): HA 4.607 4.607 4.682 -0.075 RESID 32 (N): H 8.058 8.058 7.795 0.263 RESID 33 (L): HA 4.322 4.322 4.372 -0.050 RESID 33 (L): H 8.172 8.172 7.993 0.179 RESID 34 (T): HA 4.355 4.355 4.055 0.300 RESID 34 (T): H 7.990 7.990 8.166 -0.176 RESID 35 (T): HA 4.408 4.408 4.478 -0.070 RESID 35 (T): H 7.830 7.830 7.823 0.007 RESID 36 (G): H 8.175 8.175 8.095 0.080 RESID 37 (G): H 8.322 8.322 8.144 0.178 RESID 39 (A): HA 4.321 4.321 4.678 -0.357 RESID 39 (A): H 8.130 8.130 8.295 -0.165 RESID 40 (G): H 8.156 8.156 8.584 -0.428 RESID 41 (W): HA 4.660 4.660 4.823 -0.163 RESID 41 (W): H 7.930 7.930 8.018 -0.088 N HA C CA CB H RESID 3 (Y): ----- 0.356 ----- ----- ----- -0.510 RESID 4 (G): ----- ----- ----- ----- ----- -0.964 RESID 5 (N): ----- 0.111 ----- ----- ----- 0.212 RESID 6 (G): ----- ----- ----- ----- ----- 0.629 RESID 7 (V): ----- 0.595 ----- ----- ----- -0.045 RESID 8 (S): ----- 0.219 ----- ----- ----- 0.357 RESID 9 (C): ----- 0.183 ----- ----- ----- -0.256 RESID 10 (N): ----- 0.043 ----- ----- ----- 0.169 RESID 11 (K): ----- -0.329 ----- ----- ----- 0.069 RESID 12 (K): ----- 0.186 ----- ----- ----- -0.084 RESID 13 (G): ----- ----- ----- ----- ----- 0.130 RESID 14 (C): ----- 0.153 ----- ----- ----- 0.011 RESID 15 (S): ----- 0.129 ----- ----- ----- 0.253 RESID 16 (V): ----- 0.591 ----- ----- ----- 0.415 RESID 17 (D): ----- ----- ----- ----- ----- 0.017 RESID 18 (W): ----- -0.028 ----- ----- ----- -0.068 RESID 19 (G): ----- ----- ----- ----- ----- 0.039 RESID 20 (K): ----- -0.423 ----- ----- ----- 0.064 RESID 21 (A): ----- -0.291 ----- ----- ----- -0.061 RESID 22 (I): ----- 0.073 ----- ----- ----- -0.173 RESID 23 (G): ----- ----- ----- ----- ----- -0.529 RESID 24 (I): ----- 0.070 ----- ----- ----- 0.021 RESID 25 (I): ----- 0.313 ----- ----- ----- 0.431 RESID 26 (G): ----- ----- ----- ----- ----- 0.074 RESID 27 (N): ----- -0.069 ----- ----- ----- 0.141 RESID 28 (N): ----- 0.105 ----- ----- ----- 0.233 RESID 29 (A): ----- 0.036 ----- ----- ----- -0.198 RESID 30 (A): ----- 0.124 ----- ----- ----- -0.017 RESID 31 (A): ----- 0.026 ----- ----- ----- 0.294 RESID 32 (N): ----- -0.075 ----- ----- ----- 0.263 RESID 33 (L): ----- -0.050 ----- ----- ----- 0.179 RESID 34 (T): ----- 0.300 ----- ----- ----- -0.176 RESID 35 (T): ----- -0.070 ----- ----- ----- 0.007 RESID 36 (G): ----- ----- ----- ----- ----- 0.080 RESID 37 (G): ----- ----- ----- ----- ----- 0.178 RESID 39 (A): ----- -0.357 ----- ----- ----- -0.165 RESID 40 (G): ----- ----- ----- ----- ----- -0.428 RESID 41 (W): ----- -0.163 ----- ----- ----- -0.088 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 46 Average Difference: -0.076 +/- 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: 0.289 ppm Count: 39 Average Difference: -0.018 +/- 0.292 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.508 0.086 RESID 3 (Y): HA 4.533 4.533 4.246 0.287 RESID 3 (Y): H 8.284 8.284 8.840 -0.556 RESID 4 (G): H 6.958 6.958 7.863 -0.905 RESID 5 (N): HA 4.697 4.697 4.515 0.182 RESID 5 (N): H 8.348 8.348 8.225 0.123 RESID 6 (G): H 8.358 8.358 7.851 0.507 RESID 7 (V): HA 4.425 4.425 4.227 0.198 RESID 7 (V): H 7.768 7.768 7.795 -0.027 RESID 8 (S): HA 4.929 4.929 4.680 0.249 RESID 8 (S): H 8.548 8.548 8.389 0.159 RESID 9 (C): HA 5.407 5.407 5.231 0.176 RESID 9 (C): H 8.600 8.600 9.049 -0.449 RESID 10 (N): HA 4.825 4.825 4.818 0.007 RESID 10 (N): H 8.897 8.897 9.231 -0.334 RESID 11 (K): HA 4.210 4.210 4.505 -0.295 RESID 11 (K): H 8.172 8.172 8.198 -0.026 RESID 12 (K): HA 4.344 4.344 4.167 0.177 RESID 12 (K): H 8.262 8.262 8.183 0.079 RESID 13 (G): H 7.960 7.960 7.764 0.196 RESID 14 (C): HA 5.449 5.449 5.690 -0.241 RESID 14 (C): H 8.296 8.296 8.333 -0.037 RESID 15 (S): HA 4.628 4.628 4.461 0.167 RESID 15 (S): H 8.853 8.853 8.761 0.092 RESID 16 (V): HA 4.240 4.240 3.686 0.554 RESID 16 (V): H 7.987 7.987 7.517 0.470 RESID 17 (D): H 8.397 8.397 8.420 -0.023 RESID 18 (W): HA 4.488 4.488 4.525 -0.037 RESID 18 (W): H 8.013 8.013 8.109 -0.096 RESID 19 (G): H 8.325 8.325 8.312 0.013 RESID 20 (K): HA 4.263 4.263 4.509 -0.246 RESID 20 (K): H 7.700 7.700 8.145 -0.445 RESID 21 (A): HA 4.210 4.210 4.221 -0.011 RESID 21 (A): H 7.992 7.992 8.104 -0.112 RESID 22 (I): HA 4.027 4.027 3.825 0.202 RESID 22 (I): H 7.972 7.972 8.260 -0.288 RESID 23 (G): H 7.914 7.914 7.701 0.213 RESID 24 (I): HA 4.065 4.065 4.057 0.008 RESID 24 (I): H 7.760 7.760 7.627 0.133 RESID 25 (I): HA 3.995 3.995 3.991 0.004 RESID 25 (I): H 8.063 8.063 7.940 0.123 RESID 26 (G): H 8.361 8.361 8.357 0.004 RESID 27 (N): HA 4.677 4.677 4.651 0.026 RESID 27 (N): H 8.064 8.064 8.028 0.036 RESID 28 (N): HA 4.629 4.629 4.421 0.208 RESID 28 (N): H 8.289 8.289 8.636 -0.347 RESID 29 (A): HA 4.215 4.215 4.136 0.079 RESID 29 (A): H 8.348 8.348 7.719 0.629 RESID 30 (A): HA 4.184 4.184 4.054 0.130 RESID 30 (A): H 8.080 8.080 7.956 0.124 RESID 31 (A): HA 4.182 4.182 4.009 0.173 RESID 31 (A): H 7.967 7.967 7.716 0.251 RESID 32 (N): HA 4.607 4.607 4.571 0.036 RESID 32 (N): H 8.058 8.058 7.781 0.277 RESID 33 (L): HA 4.322 4.322 4.192 0.130 RESID 33 (L): H 8.172 8.172 7.508 0.664 RESID 34 (T): HA 4.355 4.355 4.286 0.069 RESID 34 (T): H 7.990 7.990 7.274 0.716 RESID 35 (T): HA 4.408 4.408 4.464 -0.056 RESID 35 (T): H 7.830 7.830 7.223 0.607 RESID 36 (G): H 8.175 8.175 7.546 0.629 RESID 37 (G): H 8.322 8.322 8.103 0.219 RESID 39 (A): HA 4.321 4.321 4.348 -0.027 RESID 39 (A): H 8.130 8.130 8.821 -0.691 RESID 40 (G): H 8.156 8.156 8.664 -0.508 RESID 41 (W): HA 4.660 4.660 5.025 -0.365 RESID 41 (W): H 7.930 7.930 8.043 -0.113 N HA C CA CB H RESID 3 (Y): ----- 0.287 ----- ----- ----- -0.556 RESID 4 (G): ----- ----- ----- ----- ----- -0.905 RESID 5 (N): ----- 0.182 ----- ----- ----- 0.123 RESID 6 (G): ----- ----- ----- ----- ----- 0.507 RESID 7 (V): ----- 0.198 ----- ----- ----- -0.027 RESID 8 (S): ----- 0.249 ----- ----- ----- 0.159 RESID 9 (C): ----- 0.176 ----- ----- ----- -0.449 RESID 10 (N): ----- 0.007 ----- ----- ----- -0.334 RESID 11 (K): ----- -0.295 ----- ----- ----- -0.026 RESID 12 (K): ----- 0.177 ----- ----- ----- 0.079 RESID 13 (G): ----- ----- ----- ----- ----- 0.196 RESID 14 (C): ----- -0.241 ----- ----- ----- -0.037 RESID 15 (S): ----- 0.167 ----- ----- ----- 0.092 RESID 16 (V): ----- 0.554 ----- ----- ----- 0.470 RESID 17 (D): ----- ----- ----- ----- ----- -0.023 RESID 18 (W): ----- -0.037 ----- ----- ----- -0.096 RESID 19 (G): ----- ----- ----- ----- ----- 0.013 RESID 20 (K): ----- -0.246 ----- ----- ----- -0.445 RESID 21 (A): ----- -0.011 ----- ----- ----- -0.112 RESID 22 (I): ----- 0.202 ----- ----- ----- -0.288 RESID 23 (G): ----- ----- ----- ----- ----- 0.213 RESID 24 (I): ----- 0.008 ----- ----- ----- 0.133 RESID 25 (I): ----- 0.004 ----- ----- ----- 0.123 RESID 26 (G): ----- ----- ----- ----- ----- 0.004 RESID 27 (N): ----- 0.026 ----- ----- ----- 0.036 RESID 28 (N): ----- 0.208 ----- ----- ----- -0.347 RESID 29 (A): ----- 0.079 ----- ----- ----- 0.629 RESID 30 (A): ----- 0.130 ----- ----- ----- 0.124 RESID 31 (A): ----- 0.173 ----- ----- ----- 0.251 RESID 32 (N): ----- 0.036 ----- ----- ----- 0.277 RESID 33 (L): ----- 0.130 ----- ----- ----- 0.664 RESID 34 (T): ----- 0.069 ----- ----- ----- 0.716 RESID 35 (T): ----- -0.056 ----- ----- ----- 0.607 RESID 36 (G): ----- ----- ----- ----- ----- 0.629 RESID 37 (G): ----- ----- ----- ----- ----- 0.219 RESID 39 (A): ----- -0.027 ----- ----- ----- -0.691 RESID 40 (G): ----- ----- ----- ----- ----- -0.508 RESID 41 (W): ----- -0.365 ----- ----- ----- -0.113 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: 46 Average Difference: -0.055 +/- 0.225 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: 0.379 ppm Count: 39 Average Difference: -0.036 +/- 0.382 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.762 -0.168 RESID 3 (Y): HA 4.533 4.533 4.279 0.254 RESID 3 (Y): H 8.284 8.284 8.755 -0.471 RESID 4 (G): H 6.958 6.958 7.480 -0.522 RESID 5 (N): HA 4.697 4.697 4.731 -0.034 RESID 5 (N): H 8.348 8.348 8.192 0.156 RESID 6 (G): H 8.358 8.358 7.987 0.371 RESID 7 (V): HA 4.425 4.425 4.177 0.248 RESID 7 (V): H 7.768 7.768 7.983 -0.215 RESID 8 (S): HA 4.929 4.929 4.720 0.209 RESID 8 (S): H 8.548 8.548 8.067 0.481 RESID 9 (C): HA 5.407 5.407 4.735 0.672 RESID 9 (C): H 8.600 8.600 8.915 -0.315 RESID 10 (N): HA 4.825 4.825 4.810 0.015 RESID 10 (N): H 8.897 8.897 8.971 -0.074 RESID 11 (K): HA 4.210 4.210 4.431 -0.221 RESID 11 (K): H 8.172 8.172 8.139 0.033 RESID 12 (K): HA 4.344 4.344 4.153 0.191 RESID 12 (K): H 8.262 8.262 8.174 0.088 RESID 13 (G): H 7.960 7.960 8.101 -0.141 RESID 14 (C): HA 5.449 5.449 4.862 0.587 RESID 14 (C): H 8.296 8.296 8.301 -0.005 RESID 15 (S): HA 4.628 4.628 4.516 0.112 RESID 15 (S): H 8.853 8.853 8.402 0.451 RESID 16 (V): HA 4.240 4.240 3.612 0.628 RESID 16 (V): H 7.987 7.987 7.725 0.262 RESID 17 (D): H 8.397 8.397 8.335 0.062 RESID 18 (W): HA 4.488 4.488 4.532 -0.044 RESID 18 (W): H 8.013 8.013 8.086 -0.073 RESID 19 (G): H 8.325 8.325 8.348 -0.023 RESID 20 (K): HA 4.263 4.263 4.714 -0.451 RESID 20 (K): H 7.700 7.700 7.626 0.074 RESID 21 (A): HA 4.210 4.210 4.547 -0.337 RESID 21 (A): H 7.992 7.992 8.018 -0.026 RESID 22 (I): HA 4.027 4.027 3.904 0.123 RESID 22 (I): H 7.972 7.972 8.472 -0.500 RESID 23 (G): H 7.914 7.914 8.547 -0.633 RESID 24 (I): HA 4.065 4.065 4.272 -0.207 RESID 24 (I): H 7.760 7.760 7.730 0.030 RESID 25 (I): HA 3.995 3.995 3.800 0.195 RESID 25 (I): H 8.063 8.063 8.106 -0.043 RESID 26 (G): H 8.361 8.361 7.903 0.458 RESID 27 (N): HA 4.677 4.677 4.860 -0.183 RESID 27 (N): H 8.064 8.064 8.238 -0.174 RESID 28 (N): HA 4.629 4.629 4.542 0.087 RESID 28 (N): H 8.289 8.289 8.847 -0.558 RESID 29 (A): HA 4.215 4.215 4.576 -0.361 RESID 29 (A): H 8.348 8.348 8.179 0.169 RESID 30 (A): HA 4.184 4.184 4.446 -0.262 RESID 30 (A): H 8.080 8.080 7.644 0.436 RESID 31 (A): HA 4.182 4.182 3.963 0.219 RESID 31 (A): H 7.967 7.967 7.697 0.270 RESID 32 (N): HA 4.607 4.607 4.603 0.004 RESID 32 (N): H 8.058 8.058 8.492 -0.434 RESID 33 (L): HA 4.322 4.322 4.164 0.158 RESID 33 (L): H 8.172 8.172 7.337 0.835 RESID 34 (T): HA 4.355 4.355 4.140 0.215 RESID 34 (T): H 7.990 7.990 7.838 0.152 RESID 35 (T): HA 4.408 4.408 4.030 0.378 RESID 35 (T): H 7.830 7.830 7.624 0.206 RESID 36 (G): H 8.175 8.175 8.337 -0.162 RESID 37 (G): H 8.322 8.322 8.151 0.171 RESID 39 (A): HA 4.321 4.321 4.499 -0.178 RESID 39 (A): H 8.130 8.130 8.754 -0.624 RESID 40 (G): H 8.156 8.156 8.241 -0.085 RESID 41 (W): HA 4.660 4.660 5.047 -0.387 RESID 41 (W): H 7.930 7.930 7.855 0.075 N HA C CA CB H RESID 3 (Y): ----- 0.254 ----- ----- ----- -0.471 RESID 4 (G): ----- ----- ----- ----- ----- -0.522 RESID 5 (N): ----- -0.034 ----- ----- ----- 0.156 RESID 6 (G): ----- ----- ----- ----- ----- 0.371 RESID 7 (V): ----- 0.248 ----- ----- ----- -0.215 RESID 8 (S): ----- 0.209 ----- ----- ----- 0.481 RESID 9 (C): ----- 0.672 ----- ----- ----- -0.315 RESID 10 (N): ----- 0.015 ----- ----- ----- -0.074 RESID 11 (K): ----- -0.221 ----- ----- ----- 0.033 RESID 12 (K): ----- 0.191 ----- ----- ----- 0.088 RESID 13 (G): ----- ----- ----- ----- ----- -0.141 RESID 14 (C): ----- 0.587 ----- ----- ----- -0.005 RESID 15 (S): ----- 0.112 ----- ----- ----- 0.451 RESID 16 (V): ----- 0.628 ----- ----- ----- 0.262 RESID 17 (D): ----- ----- ----- ----- ----- 0.062 RESID 18 (W): ----- -0.044 ----- ----- ----- -0.073 RESID 19 (G): ----- ----- ----- ----- ----- -0.023 RESID 20 (K): ----- -0.451 ----- ----- ----- 0.074 RESID 21 (A): ----- -0.337 ----- ----- ----- -0.026 RESID 22 (I): ----- 0.123 ----- ----- ----- -0.500 RESID 23 (G): ----- ----- ----- ----- ----- -0.633 RESID 24 (I): ----- -0.207 ----- ----- ----- 0.030 RESID 25 (I): ----- 0.195 ----- ----- ----- -0.043 RESID 26 (G): ----- ----- ----- ----- ----- 0.458 RESID 27 (N): ----- -0.183 ----- ----- ----- -0.174 RESID 28 (N): ----- 0.087 ----- ----- ----- -0.558 RESID 29 (A): ----- -0.361 ----- ----- ----- 0.169 RESID 30 (A): ----- -0.262 ----- ----- ----- 0.436 RESID 31 (A): ----- 0.219 ----- ----- ----- 0.270 RESID 32 (N): ----- 0.004 ----- ----- ----- -0.434 RESID 33 (L): ----- 0.158 ----- ----- ----- 0.835 RESID 34 (T): ----- 0.215 ----- ----- ----- 0.152 RESID 35 (T): ----- 0.378 ----- ----- ----- 0.206 RESID 36 (G): ----- ----- ----- ----- ----- -0.162 RESID 37 (G): ----- ----- ----- ----- ----- 0.171 RESID 39 (A): ----- -0.178 ----- ----- ----- -0.624 RESID 40 (G): ----- ----- ----- ----- ----- -0.085 RESID 41 (W): ----- -0.387 ----- ----- ----- 0.075 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 46 Average Difference: -0.036 +/- 0.292 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: 0.332 ppm Count: 39 Average Difference: 0.012 +/- 0.336 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.830 -0.236 RESID 3 (Y): HA 4.533 4.533 4.126 0.407 RESID 3 (Y): H 8.284 8.284 8.649 -0.365 RESID 4 (G): H 6.958 6.958 7.842 -0.884 RESID 5 (N): HA 4.697 4.697 4.617 0.080 RESID 5 (N): H 8.348 8.348 7.911 0.437 RESID 6 (G): H 8.358 8.358 7.843 0.514 RESID 7 (V): HA 4.425 4.425 4.341 0.084 RESID 7 (V): H 7.768 7.768 7.461 0.307 RESID 8 (S): HA 4.929 4.929 4.650 0.279 RESID 8 (S): H 8.548 8.548 8.314 0.234 RESID 9 (C): HA 5.407 5.407 4.326 1.081 RESID 9 (C): H 8.600 8.600 8.499 0.101 RESID 10 (N): HA 4.825 4.825 4.399 0.426 RESID 10 (N): H 8.897 8.897 8.550 0.347 RESID 11 (K): HA 4.210 4.210 4.484 -0.274 RESID 11 (K): H 8.172 8.172 8.204 -0.032 RESID 12 (K): HA 4.344 4.344 4.445 -0.101 RESID 12 (K): H 8.262 8.262 7.932 0.330 RESID 13 (G): H 7.960 7.960 7.888 0.072 RESID 14 (C): HA 5.449 5.449 4.900 0.549 RESID 14 (C): H 8.296 8.296 8.725 -0.429 RESID 15 (S): HA 4.628 4.628 4.406 0.222 RESID 15 (S): H 8.853 8.853 8.470 0.383 RESID 16 (V): HA 4.240 4.240 3.655 0.585 RESID 16 (V): H 7.987 7.987 7.610 0.377 RESID 17 (D): H 8.397 8.397 7.929 0.468 RESID 18 (W): HA 4.488 4.488 4.475 0.013 RESID 18 (W): H 8.013 8.013 8.252 -0.239 RESID 19 (G): H 8.325 8.325 8.463 -0.138 RESID 20 (K): HA 4.263 4.263 4.422 -0.159 RESID 20 (K): H 7.700 7.700 7.641 0.059 RESID 21 (A): HA 4.210 4.210 4.325 -0.115 RESID 21 (A): H 7.992 7.992 7.992 -0.000 RESID 22 (I): HA 4.027 4.027 3.748 0.279 RESID 22 (I): H 7.972 7.972 8.204 -0.232 RESID 23 (G): H 7.914 7.914 8.414 -0.500 RESID 24 (I): HA 4.065 4.065 3.918 0.147 RESID 24 (I): H 7.760 7.760 7.465 0.295 RESID 25 (I): HA 3.995 3.995 3.674 0.321 RESID 25 (I): H 8.063 8.063 8.267 -0.204 RESID 26 (G): H 8.361 8.361 8.720 -0.359 RESID 27 (N): HA 4.677 4.677 4.578 0.099 RESID 27 (N): H 8.064 8.064 7.513 0.551 RESID 28 (N): HA 4.629 4.629 4.520 0.109 RESID 28 (N): H 8.289 8.289 8.507 -0.218 RESID 29 (A): HA 4.215 4.215 4.297 -0.082 RESID 29 (A): H 8.348 8.348 7.875 0.473 RESID 30 (A): HA 4.184 4.184 3.999 0.185 RESID 30 (A): H 8.080 8.080 7.610 0.470 RESID 31 (A): HA 4.182 4.182 3.991 0.191 RESID 31 (A): H 7.967 7.967 7.815 0.152 RESID 32 (N): HA 4.607 4.607 4.626 -0.019 RESID 32 (N): H 8.058 8.058 7.908 0.150 RESID 33 (L): HA 4.322 4.322 4.111 0.211 RESID 33 (L): H 8.172 8.172 7.299 0.873 RESID 34 (T): HA 4.355 4.355 4.233 0.122 RESID 34 (T): H 7.990 7.990 7.692 0.298 RESID 35 (T): HA 4.408 4.408 4.568 -0.160 RESID 35 (T): H 7.830 7.830 7.509 0.321 RESID 36 (G): H 8.175 8.175 7.563 0.612 RESID 37 (G): H 8.322 8.322 7.918 0.404 RESID 39 (A): HA 4.321 4.321 4.476 -0.155 RESID 39 (A): H 8.130 8.130 8.191 -0.061 RESID 40 (G): H 8.156 8.156 8.149 0.007 RESID 41 (W): HA 4.660 4.660 4.839 -0.179 RESID 41 (W): H 7.930 7.930 8.054 -0.124 N HA C CA CB H RESID 3 (Y): ----- 0.407 ----- ----- ----- -0.365 RESID 4 (G): ----- ----- ----- ----- ----- -0.884 RESID 5 (N): ----- 0.080 ----- ----- ----- 0.437 RESID 6 (G): ----- ----- ----- ----- ----- 0.514 RESID 7 (V): ----- 0.084 ----- ----- ----- 0.307 RESID 8 (S): ----- 0.279 ----- ----- ----- 0.234 RESID 9 (C): ----- 1.081 ----- ----- ----- 0.101 RESID 10 (N): ----- 0.426 ----- ----- ----- 0.347 RESID 11 (K): ----- -0.274 ----- ----- ----- -0.032 RESID 12 (K): ----- -0.101 ----- ----- ----- 0.330 RESID 13 (G): ----- ----- ----- ----- ----- 0.072 RESID 14 (C): ----- 0.549 ----- ----- ----- -0.429 RESID 15 (S): ----- 0.222 ----- ----- ----- 0.383 RESID 16 (V): ----- 0.585 ----- ----- ----- 0.377 RESID 17 (D): ----- ----- ----- ----- ----- 0.468 RESID 18 (W): ----- 0.013 ----- ----- ----- -0.239 RESID 19 (G): ----- ----- ----- ----- ----- -0.138 RESID 20 (K): ----- -0.159 ----- ----- ----- 0.059 RESID 21 (A): ----- -0.115 ----- ----- ----- -0.000 RESID 22 (I): ----- 0.279 ----- ----- ----- -0.232 RESID 23 (G): ----- ----- ----- ----- ----- -0.500 RESID 24 (I): ----- 0.147 ----- ----- ----- 0.295 RESID 25 (I): ----- 0.321 ----- ----- ----- -0.204 RESID 26 (G): ----- ----- ----- ----- ----- -0.359 RESID 27 (N): ----- 0.099 ----- ----- ----- 0.551 RESID 28 (N): ----- 0.109 ----- ----- ----- -0.218 RESID 29 (A): ----- -0.082 ----- ----- ----- 0.473 RESID 30 (A): ----- 0.185 ----- ----- ----- 0.470 RESID 31 (A): ----- 0.191 ----- ----- ----- 0.152 RESID 32 (N): ----- -0.019 ----- ----- ----- 0.150 RESID 33 (L): ----- 0.211 ----- ----- ----- 0.873 RESID 34 (T): ----- 0.122 ----- ----- ----- 0.298 RESID 35 (T): ----- -0.160 ----- ----- ----- 0.321 RESID 36 (G): ----- ----- ----- ----- ----- 0.612 RESID 37 (G): ----- ----- ----- ----- ----- 0.404 RESID 39 (A): ----- -0.155 ----- ----- ----- -0.061 RESID 40 (G): ----- ----- ----- ----- ----- 0.007 RESID 41 (W): ----- -0.179 ----- ----- ----- -0.124 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.344 ppm Count: 46 Average Difference: -0.134 +/- 0.320 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: 0.376 ppm Count: 39 Average Difference: -0.108 +/- 0.365 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.815 -0.221 RESID 3 (Y): HA 4.533 4.533 4.147 0.386 RESID 3 (Y): H 8.284 8.284 8.800 -0.516 RESID 4 (G): H 6.958 6.958 7.666 -0.708 RESID 5 (N): HA 4.697 4.697 4.515 0.182 RESID 5 (N): H 8.348 8.348 8.169 0.179 RESID 6 (G): H 8.358 8.358 7.787 0.571 RESID 7 (V): HA 4.425 4.425 4.247 0.178 RESID 7 (V): H 7.768 7.768 7.818 -0.050 RESID 8 (S): HA 4.929 4.929 4.607 0.322 RESID 8 (S): H 8.548 8.548 8.341 0.207 RESID 9 (C): HA 5.407 5.407 5.155 0.252 RESID 9 (C): H 8.600 8.600 8.675 -0.075 RESID 10 (N): HA 4.825 4.825 4.849 -0.024 RESID 10 (N): H 8.897 8.897 9.089 -0.192 RESID 11 (K): HA 4.210 4.210 4.372 -0.162 RESID 11 (K): H 8.172 8.172 8.298 -0.126 RESID 12 (K): HA 4.344 4.344 4.270 0.074 RESID 12 (K): H 8.262 8.262 8.310 -0.048 RESID 13 (G): H 7.960 7.960 7.778 0.182 RESID 14 (C): HA 5.449 5.449 5.590 -0.141 RESID 14 (C): H 8.296 8.296 8.490 -0.194 RESID 15 (S): HA 4.628 4.628 4.399 0.229 RESID 15 (S): H 8.853 8.853 8.716 0.137 RESID 16 (V): HA 4.240 4.240 3.640 0.600 RESID 16 (V): H 7.987 7.987 7.484 0.503 RESID 17 (D): H 8.397 8.397 8.278 0.119 RESID 18 (W): HA 4.488 4.488 4.573 -0.085 RESID 18 (W): H 8.013 8.013 8.100 -0.087 RESID 19 (G): H 8.325 8.325 8.530 -0.205 RESID 20 (K): HA 4.263 4.263 4.457 -0.194 RESID 20 (K): H 7.700 7.700 7.905 -0.205 RESID 21 (A): HA 4.210 4.210 4.499 -0.289 RESID 21 (A): H 7.992 7.992 8.098 -0.106 RESID 22 (I): HA 4.027 4.027 3.899 0.128 RESID 22 (I): H 7.972 7.972 8.005 -0.033 RESID 23 (G): H 7.914 7.914 8.917 -1.003 RESID 24 (I): HA 4.065 4.065 3.825 0.240 RESID 24 (I): H 7.760 7.760 7.504 0.256 RESID 25 (I): HA 3.995 3.995 3.930 0.065 RESID 25 (I): H 8.063 8.063 7.374 0.689 RESID 26 (G): H 8.361 8.361 8.782 -0.421 RESID 27 (N): HA 4.677 4.677 4.853 -0.176 RESID 27 (N): H 8.064 8.064 7.637 0.427 RESID 28 (N): HA 4.629 4.629 4.493 0.136 RESID 28 (N): H 8.289 8.289 7.766 0.523 RESID 29 (A): HA 4.215 4.215 4.173 0.042 RESID 29 (A): H 8.348 8.348 7.793 0.555 RESID 30 (A): HA 4.184 4.184 4.043 0.141 RESID 30 (A): H 8.080 8.080 8.041 0.039 RESID 31 (A): HA 4.182 4.182 4.087 0.095 RESID 31 (A): H 7.967 7.967 7.699 0.268 RESID 32 (N): HA 4.607 4.607 4.583 0.024 RESID 32 (N): H 8.058 8.058 7.647 0.411 RESID 33 (L): HA 4.322 4.322 4.088 0.234 RESID 33 (L): H 8.172 8.172 8.068 0.104 RESID 34 (T): HA 4.355 4.355 4.290 0.065 RESID 34 (T): H 7.990 7.990 7.558 0.432 RESID 35 (T): HA 4.408 4.408 3.928 0.480 RESID 35 (T): H 7.830 7.830 7.612 0.218 RESID 36 (G): H 8.175 8.175 7.971 0.204 RESID 37 (G): H 8.322 8.322 7.948 0.374 RESID 39 (A): HA 4.321 4.321 4.628 -0.307 RESID 39 (A): H 8.130 8.130 8.181 -0.051 RESID 40 (G): H 8.156 8.156 8.882 -0.726 RESID 41 (W): HA 4.660 4.660 4.596 0.064 RESID 41 (W): H 7.930 7.930 7.983 -0.053 N HA C CA CB H RESID 3 (Y): ----- 0.386 ----- ----- ----- -0.516 RESID 4 (G): ----- ----- ----- ----- ----- -0.708 RESID 5 (N): ----- 0.182 ----- ----- ----- 0.179 RESID 6 (G): ----- ----- ----- ----- ----- 0.571 RESID 7 (V): ----- 0.178 ----- ----- ----- -0.050 RESID 8 (S): ----- 0.322 ----- ----- ----- 0.207 RESID 9 (C): ----- 0.252 ----- ----- ----- -0.075 RESID 10 (N): ----- -0.024 ----- ----- ----- -0.192 RESID 11 (K): ----- -0.162 ----- ----- ----- -0.126 RESID 12 (K): ----- 0.074 ----- ----- ----- -0.048 RESID 13 (G): ----- ----- ----- ----- ----- 0.182 RESID 14 (C): ----- -0.141 ----- ----- ----- -0.194 RESID 15 (S): ----- 0.229 ----- ----- ----- 0.137 RESID 16 (V): ----- 0.600 ----- ----- ----- 0.503 RESID 17 (D): ----- ----- ----- ----- ----- 0.119 RESID 18 (W): ----- -0.085 ----- ----- ----- -0.087 RESID 19 (G): ----- ----- ----- ----- ----- -0.205 RESID 20 (K): ----- -0.194 ----- ----- ----- -0.205 RESID 21 (A): ----- -0.289 ----- ----- ----- -0.106 RESID 22 (I): ----- 0.128 ----- ----- ----- -0.033 RESID 23 (G): ----- ----- ----- ----- ----- -1.003 RESID 24 (I): ----- 0.240 ----- ----- ----- 0.256 RESID 25 (I): ----- 0.065 ----- ----- ----- 0.689 RESID 26 (G): ----- ----- ----- ----- ----- -0.421 RESID 27 (N): ----- -0.176 ----- ----- ----- 0.427 RESID 28 (N): ----- 0.136 ----- ----- ----- 0.523 RESID 29 (A): ----- 0.042 ----- ----- ----- 0.555 RESID 30 (A): ----- 0.141 ----- ----- ----- 0.039 RESID 31 (A): ----- 0.095 ----- ----- ----- 0.268 RESID 32 (N): ----- 0.024 ----- ----- ----- 0.411 RESID 33 (L): ----- 0.234 ----- ----- ----- 0.104 RESID 34 (T): ----- 0.065 ----- ----- ----- 0.432 RESID 35 (T): ----- 0.480 ----- ----- ----- 0.218 RESID 36 (G): ----- ----- ----- ----- ----- 0.204 RESID 37 (G): ----- ----- ----- ----- ----- 0.374 RESID 39 (A): ----- -0.307 ----- ----- ----- -0.051 RESID 40 (G): ----- ----- ----- ----- ----- -0.726 RESID 41 (W): ----- 0.064 ----- ----- ----- -0.053 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: 46 Average Difference: -0.099 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 39 Average Difference: -0.035 +/- 0.376 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.696 -0.102 RESID 3 (Y): HA 4.533 4.533 4.211 0.322 RESID 3 (Y): H 8.284 8.284 8.978 -0.694 RESID 4 (G): H 6.958 6.958 7.509 -0.551 RESID 5 (N): HA 4.697 4.697 4.464 0.233 RESID 5 (N): H 8.348 8.348 8.235 0.113 RESID 6 (G): H 8.358 8.358 7.841 0.517 RESID 7 (V): HA 4.425 4.425 4.590 -0.165 RESID 7 (V): H 7.768 7.768 7.733 0.035 RESID 8 (S): HA 4.929 4.929 4.957 -0.028 RESID 8 (S): H 8.548 8.548 8.767 -0.219 RESID 9 (C): HA 5.407 5.407 5.556 -0.149 RESID 9 (C): H 8.600 8.600 8.374 0.226 RESID 10 (N): HA 4.825 4.825 4.801 0.024 RESID 10 (N): H 8.897 8.897 9.054 -0.157 RESID 11 (K): HA 4.210 4.210 4.487 -0.277 RESID 11 (K): H 8.172 8.172 8.214 -0.042 RESID 12 (K): HA 4.344 4.344 4.497 -0.153 RESID 12 (K): H 8.262 8.262 8.198 0.064 RESID 13 (G): H 7.960 7.960 7.740 0.220 RESID 14 (C): HA 5.449 5.449 5.327 0.122 RESID 14 (C): H 8.296 8.296 8.733 -0.437 RESID 15 (S): HA 4.628 4.628 4.512 0.116 RESID 15 (S): H 8.853 8.853 8.889 -0.036 RESID 16 (V): HA 4.240 4.240 4.201 0.039 RESID 16 (V): H 7.987 7.987 8.267 -0.280 RESID 17 (D): H 8.397 8.397 8.556 -0.159 RESID 18 (W): HA 4.488 4.488 4.606 -0.118 RESID 18 (W): H 8.013 8.013 8.170 -0.157 RESID 19 (G): H 8.325 8.325 8.264 0.061 RESID 20 (K): HA 4.263 4.263 4.724 -0.461 RESID 20 (K): H 7.700 7.700 8.042 -0.342 RESID 21 (A): HA 4.210 4.210 4.467 -0.257 RESID 21 (A): H 7.992 7.992 7.881 0.111 RESID 22 (I): HA 4.027 4.027 3.756 0.271 RESID 22 (I): H 7.972 7.972 8.293 -0.321 RESID 23 (G): H 7.914 7.914 8.698 -0.784 RESID 24 (I): HA 4.065 4.065 3.973 0.092 RESID 24 (I): H 7.760 7.760 7.503 0.257 RESID 25 (I): HA 3.995 3.995 3.750 0.245 RESID 25 (I): H 8.063 8.063 8.349 -0.286 RESID 26 (G): H 8.361 8.361 8.483 -0.122 RESID 27 (N): HA 4.677 4.677 4.530 0.147 RESID 27 (N): H 8.064 8.064 7.739 0.325 RESID 28 (N): HA 4.629 4.629 4.519 0.110 RESID 28 (N): H 8.289 8.289 7.659 0.630 RESID 29 (A): HA 4.215 4.215 4.125 0.090 RESID 29 (A): H 8.348 8.348 7.770 0.578 RESID 30 (A): HA 4.184 4.184 4.001 0.183 RESID 30 (A): H 8.080 8.080 7.666 0.414 RESID 31 (A): HA 4.182 4.182 3.985 0.197 RESID 31 (A): H 7.967 7.967 8.072 -0.105 RESID 32 (N): HA 4.607 4.607 4.511 0.096 RESID 32 (N): H 8.058 8.058 8.013 0.045 RESID 33 (L): HA 4.322 4.322 4.213 0.109 RESID 33 (L): H 8.172 8.172 7.342 0.830 RESID 34 (T): HA 4.355 4.355 4.192 0.163 RESID 34 (T): H 7.990 7.990 8.301 -0.311 RESID 35 (T): HA 4.408 4.408 4.028 0.380 RESID 35 (T): H 7.830 7.830 7.778 0.052 RESID 36 (G): H 8.175 8.175 8.324 -0.149 RESID 37 (G): H 8.322 8.322 8.401 -0.079 RESID 39 (A): HA 4.321 4.321 4.695 -0.374 RESID 39 (A): H 8.130 8.130 8.405 -0.275 RESID 40 (G): H 8.156 8.156 8.446 -0.290 RESID 41 (W): HA 4.660 4.660 4.661 -0.001 RESID 41 (W): H 7.930 7.930 8.028 -0.098 N HA C CA CB H RESID 3 (Y): ----- 0.322 ----- ----- ----- -0.694 RESID 4 (G): ----- ----- ----- ----- ----- -0.551 RESID 5 (N): ----- 0.233 ----- ----- ----- 0.113 RESID 6 (G): ----- ----- ----- ----- ----- 0.517 RESID 7 (V): ----- -0.165 ----- ----- ----- 0.035 RESID 8 (S): ----- -0.028 ----- ----- ----- -0.219 RESID 9 (C): ----- -0.149 ----- ----- ----- 0.226 RESID 10 (N): ----- 0.024 ----- ----- ----- -0.157 RESID 11 (K): ----- -0.277 ----- ----- ----- -0.042 RESID 12 (K): ----- -0.153 ----- ----- ----- 0.064 RESID 13 (G): ----- ----- ----- ----- ----- 0.220 RESID 14 (C): ----- 0.122 ----- ----- ----- -0.437 RESID 15 (S): ----- 0.116 ----- ----- ----- -0.036 RESID 16 (V): ----- 0.039 ----- ----- ----- -0.280 RESID 17 (D): ----- ----- ----- ----- ----- -0.159 RESID 18 (W): ----- -0.118 ----- ----- ----- -0.157 RESID 19 (G): ----- ----- ----- ----- ----- 0.061 RESID 20 (K): ----- -0.461 ----- ----- ----- -0.342 RESID 21 (A): ----- -0.257 ----- ----- ----- 0.111 RESID 22 (I): ----- 0.271 ----- ----- ----- -0.321 RESID 23 (G): ----- ----- ----- ----- ----- -0.784 RESID 24 (I): ----- 0.092 ----- ----- ----- 0.257 RESID 25 (I): ----- 0.245 ----- ----- ----- -0.286 RESID 26 (G): ----- ----- ----- ----- ----- -0.122 RESID 27 (N): ----- 0.147 ----- ----- ----- 0.325 RESID 28 (N): ----- 0.110 ----- ----- ----- 0.630 RESID 29 (A): ----- 0.090 ----- ----- ----- 0.578 RESID 30 (A): ----- 0.183 ----- ----- ----- 0.414 RESID 31 (A): ----- 0.197 ----- ----- ----- -0.105 RESID 32 (N): ----- 0.096 ----- ----- ----- 0.045 RESID 33 (L): ----- 0.109 ----- ----- ----- 0.830 RESID 34 (T): ----- 0.163 ----- ----- ----- -0.311 RESID 35 (T): ----- 0.380 ----- ----- ----- 0.052 RESID 36 (G): ----- ----- ----- ----- ----- -0.149 RESID 37 (G): ----- ----- ----- ----- ----- -0.079 RESID 39 (A): ----- -0.374 ----- ----- ----- -0.275 RESID 40 (G): ----- ----- ----- ----- ----- -0.290 RESID 41 (W): ----- -0.001 ----- ----- ----- -0.098 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 46 Average Difference: -0.055 +/- 0.295 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: 0.343 ppm Count: 39 Average Difference: 0.039 +/- 0.346 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.663 -0.069 RESID 3 (Y): HA 4.533 4.533 4.150 0.383 RESID 3 (Y): H 8.284 8.284 8.836 -0.552 RESID 4 (G): H 6.958 6.958 7.929 -0.971 RESID 5 (N): HA 4.697 4.697 4.804 -0.107 RESID 5 (N): H 8.348 8.348 8.049 0.299 RESID 6 (G): H 8.358 8.358 8.092 0.266 RESID 7 (V): HA 4.425 4.425 4.392 0.033 RESID 7 (V): H 7.768 7.768 7.847 -0.079 RESID 8 (S): HA 4.929 4.929 4.143 0.786 RESID 8 (S): H 8.548 8.548 8.555 -0.007 RESID 9 (C): HA 5.407 5.407 4.673 0.734 RESID 9 (C): H 8.600 8.600 8.149 0.451 RESID 10 (N): HA 4.825 4.825 4.656 0.169 RESID 10 (N): H 8.897 8.897 8.880 0.017 RESID 11 (K): HA 4.210 4.210 4.317 -0.107 RESID 11 (K): H 8.172 8.172 7.938 0.234 RESID 12 (K): HA 4.344 4.344 4.143 0.201 RESID 12 (K): H 8.262 8.262 8.117 0.145 RESID 13 (G): H 7.960 7.960 7.801 0.159 RESID 14 (C): HA 5.449 5.449 4.648 0.801 RESID 14 (C): H 8.296 8.296 8.615 -0.319 RESID 15 (S): HA 4.628 4.628 4.444 0.184 RESID 15 (S): H 8.853 8.853 8.598 0.255 RESID 16 (V): HA 4.240 4.240 3.670 0.570 RESID 16 (V): H 7.987 7.987 7.715 0.272 RESID 17 (D): H 8.397 8.397 8.182 0.215 RESID 18 (W): HA 4.488 4.488 4.587 -0.099 RESID 18 (W): H 8.013 8.013 8.194 -0.181 RESID 19 (G): H 8.325 8.325 8.039 0.286 RESID 20 (K): HA 4.263 4.263 4.743 -0.480 RESID 20 (K): H 7.700 7.700 7.968 -0.268 RESID 21 (A): HA 4.210 4.210 4.604 -0.394 RESID 21 (A): H 7.992 7.992 8.067 -0.075 RESID 22 (I): HA 4.027 4.027 3.966 0.061 RESID 22 (I): H 7.972 7.972 8.171 -0.199 RESID 23 (G): H 7.914 7.914 8.495 -0.581 RESID 24 (I): HA 4.065 4.065 4.232 -0.167 RESID 24 (I): H 7.760 7.760 7.161 0.599 RESID 25 (I): HA 3.995 3.995 3.854 0.141 RESID 25 (I): H 8.063 8.063 7.715 0.348 RESID 26 (G): H 8.361 8.361 8.495 -0.134 RESID 27 (N): HA 4.677 4.677 4.621 0.056 RESID 27 (N): H 8.064 8.064 7.884 0.180 RESID 28 (N): HA 4.629 4.629 4.438 0.191 RESID 28 (N): H 8.289 8.289 7.550 0.739 RESID 29 (A): HA 4.215 4.215 4.161 0.054 RESID 29 (A): H 8.348 8.348 7.864 0.484 RESID 30 (A): HA 4.184 4.184 3.994 0.190 RESID 30 (A): H 8.080 8.080 7.793 0.287 RESID 31 (A): HA 4.182 4.182 4.035 0.147 RESID 31 (A): H 7.967 7.967 7.741 0.226 RESID 32 (N): HA 4.607 4.607 4.569 0.038 RESID 32 (N): H 8.058 8.058 7.699 0.359 RESID 33 (L): HA 4.322 4.322 4.204 0.118 RESID 33 (L): H 8.172 8.172 8.497 -0.325 RESID 34 (T): HA 4.355 4.355 3.992 0.363 RESID 34 (T): H 7.990 7.990 7.853 0.137 RESID 35 (T): HA 4.408 4.408 4.255 0.153 RESID 35 (T): H 7.830 7.830 7.749 0.081 RESID 36 (G): H 8.175 8.175 7.822 0.353 RESID 37 (G): H 8.322 8.322 7.760 0.562 RESID 39 (A): HA 4.321 4.321 4.615 -0.294 RESID 39 (A): H 8.130 8.130 7.613 0.517 RESID 40 (G): H 8.156 8.156 8.120 0.036 RESID 41 (W): HA 4.660 4.660 4.723 -0.063 RESID 41 (W): H 7.930 7.930 7.279 0.651 N HA C CA CB H RESID 3 (Y): ----- 0.383 ----- ----- ----- -0.552 RESID 4 (G): ----- ----- ----- ----- ----- -0.971 RESID 5 (N): ----- -0.107 ----- ----- ----- 0.299 RESID 6 (G): ----- ----- ----- ----- ----- 0.266 RESID 7 (V): ----- 0.033 ----- ----- ----- -0.079 RESID 8 (S): ----- 0.786 ----- ----- ----- -0.007 RESID 9 (C): ----- 0.734 ----- ----- ----- 0.451 RESID 10 (N): ----- 0.169 ----- ----- ----- 0.017 RESID 11 (K): ----- -0.107 ----- ----- ----- 0.234 RESID 12 (K): ----- 0.201 ----- ----- ----- 0.145 RESID 13 (G): ----- ----- ----- ----- ----- 0.159 RESID 14 (C): ----- 0.801 ----- ----- ----- -0.319 RESID 15 (S): ----- 0.184 ----- ----- ----- 0.255 RESID 16 (V): ----- 0.570 ----- ----- ----- 0.272 RESID 17 (D): ----- ----- ----- ----- ----- 0.215 RESID 18 (W): ----- -0.099 ----- ----- ----- -0.181 RESID 19 (G): ----- ----- ----- ----- ----- 0.286 RESID 20 (K): ----- -0.480 ----- ----- ----- -0.268 RESID 21 (A): ----- -0.394 ----- ----- ----- -0.075 RESID 22 (I): ----- 0.061 ----- ----- ----- -0.199 RESID 23 (G): ----- ----- ----- ----- ----- -0.581 RESID 24 (I): ----- -0.167 ----- ----- ----- 0.599 RESID 25 (I): ----- 0.141 ----- ----- ----- 0.348 RESID 26 (G): ----- ----- ----- ----- ----- -0.134 RESID 27 (N): ----- 0.056 ----- ----- ----- 0.180 RESID 28 (N): ----- 0.191 ----- ----- ----- 0.739 RESID 29 (A): ----- 0.054 ----- ----- ----- 0.484 RESID 30 (A): ----- 0.190 ----- ----- ----- 0.287 RESID 31 (A): ----- 0.147 ----- ----- ----- 0.226 RESID 32 (N): ----- 0.038 ----- ----- ----- 0.359 RESID 33 (L): ----- 0.118 ----- ----- ----- -0.325 RESID 34 (T): ----- 0.363 ----- ----- ----- 0.137 RESID 35 (T): ----- 0.153 ----- ----- ----- 0.081 RESID 36 (G): ----- ----- ----- ----- ----- 0.353 RESID 37 (G): ----- ----- ----- ----- ----- 0.562 RESID 39 (A): ----- -0.294 ----- ----- ----- 0.517 RESID 40 (G): ----- ----- ----- ----- ----- 0.036 RESID 41 (W): ----- -0.063 ----- ----- ----- 0.651 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 46 Average Difference: -0.108 +/- 0.326 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: 0.373 ppm Count: 39 Average Difference: -0.113 +/- 0.360 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.572 0.022 RESID 3 (Y): HA 4.533 4.533 4.216 0.317 RESID 3 (Y): H 8.284 8.284 8.619 -0.335 RESID 4 (G): H 6.958 6.958 8.316 -1.358 RESID 5 (N): HA 4.697 4.697 4.689 0.008 RESID 5 (N): H 8.348 8.348 8.171 0.177 RESID 6 (G): H 8.358 8.358 8.064 0.294 RESID 7 (V): HA 4.425 4.425 4.230 0.195 RESID 7 (V): H 7.768 7.768 7.913 -0.145 RESID 8 (S): HA 4.929 4.929 4.605 0.324 RESID 8 (S): H 8.548 8.548 8.376 0.172 RESID 9 (C): HA 5.407 5.407 4.834 0.573 RESID 9 (C): H 8.600 8.600 8.666 -0.066 RESID 10 (N): HA 4.825 4.825 4.756 0.069 RESID 10 (N): H 8.897 8.897 9.143 -0.246 RESID 11 (K): HA 4.210 4.210 4.543 -0.333 RESID 11 (K): H 8.172 8.172 8.222 -0.050 RESID 12 (K): HA 4.344 4.344 4.496 -0.152 RESID 12 (K): H 8.262 8.262 8.335 -0.073 RESID 13 (G): H 7.960 7.960 7.798 0.162 RESID 14 (C): HA 5.449 5.449 5.110 0.339 RESID 14 (C): H 8.296 8.296 8.363 -0.067 RESID 15 (S): HA 4.628 4.628 4.570 0.058 RESID 15 (S): H 8.853 8.853 8.846 0.007 RESID 16 (V): HA 4.240 4.240 3.687 0.553 RESID 16 (V): H 7.987 7.987 7.686 0.301 RESID 17 (D): H 8.397 8.397 7.910 0.487 RESID 18 (W): HA 4.488 4.488 4.623 -0.135 RESID 18 (W): H 8.013 8.013 8.314 -0.301 RESID 19 (G): H 8.325 8.325 8.018 0.307 RESID 20 (K): HA 4.263 4.263 4.506 -0.243 RESID 20 (K): H 7.700 7.700 8.088 -0.388 RESID 21 (A): HA 4.210 4.210 4.150 0.060 RESID 21 (A): H 7.992 7.992 8.202 -0.210 RESID 22 (I): HA 4.027 4.027 3.930 0.097 RESID 22 (I): H 7.972 7.972 8.304 -0.332 RESID 23 (G): H 7.914 7.914 7.632 0.282 RESID 24 (I): HA 4.065 4.065 4.346 -0.281 RESID 24 (I): H 7.760 7.760 7.651 0.109 RESID 25 (I): HA 3.995 3.995 3.887 0.108 RESID 25 (I): H 8.063 8.063 7.420 0.643 RESID 26 (G): H 8.361 8.361 8.899 -0.538 RESID 27 (N): HA 4.677 4.677 4.597 0.080 RESID 27 (N): H 8.064 8.064 7.685 0.379 RESID 28 (N): HA 4.629 4.629 4.595 0.034 RESID 28 (N): H 8.289 8.289 7.591 0.698 RESID 29 (A): HA 4.215 4.215 4.237 -0.022 RESID 29 (A): H 8.348 8.348 8.697 -0.349 RESID 30 (A): HA 4.184 4.184 4.016 0.168 RESID 30 (A): H 8.080 8.080 7.865 0.215 RESID 31 (A): HA 4.182 4.182 4.056 0.126 RESID 31 (A): H 7.967 7.967 7.889 0.078 RESID 32 (N): HA 4.607 4.607 4.619 -0.012 RESID 32 (N): H 8.058 8.058 8.025 0.033 RESID 33 (L): HA 4.322 4.322 4.283 0.039 RESID 33 (L): H 8.172 8.172 7.469 0.703 RESID 34 (T): HA 4.355 4.355 4.282 0.073 RESID 34 (T): H 7.990 7.990 8.337 -0.347 RESID 35 (T): HA 4.408 4.408 4.137 0.271 RESID 35 (T): H 7.830 7.830 7.688 0.142 RESID 36 (G): H 8.175 8.175 8.365 -0.190 RESID 37 (G): H 8.322 8.322 8.450 -0.128 RESID 39 (A): HA 4.321 4.321 3.713 0.608 RESID 39 (A): H 8.130 8.130 8.167 -0.037 RESID 40 (G): H 8.156 8.156 8.828 -0.672 RESID 41 (W): HA 4.660 4.660 5.234 -0.574 RESID 41 (W): H 7.930 7.930 7.897 0.033 N HA C CA CB H RESID 3 (Y): ----- 0.317 ----- ----- ----- -0.335 RESID 4 (G): ----- ----- ----- ----- ----- -1.358 RESID 5 (N): ----- 0.008 ----- ----- ----- 0.177 RESID 6 (G): ----- ----- ----- ----- ----- 0.294 RESID 7 (V): ----- 0.195 ----- ----- ----- -0.145 RESID 8 (S): ----- 0.324 ----- ----- ----- 0.172 RESID 9 (C): ----- 0.573 ----- ----- ----- -0.066 RESID 10 (N): ----- 0.069 ----- ----- ----- -0.246 RESID 11 (K): ----- -0.333 ----- ----- ----- -0.050 RESID 12 (K): ----- -0.152 ----- ----- ----- -0.073 RESID 13 (G): ----- ----- ----- ----- ----- 0.162 RESID 14 (C): ----- 0.339 ----- ----- ----- -0.067 RESID 15 (S): ----- 0.058 ----- ----- ----- 0.007 RESID 16 (V): ----- 0.553 ----- ----- ----- 0.301 RESID 17 (D): ----- ----- ----- ----- ----- 0.487 RESID 18 (W): ----- -0.135 ----- ----- ----- -0.301 RESID 19 (G): ----- ----- ----- ----- ----- 0.307 RESID 20 (K): ----- -0.243 ----- ----- ----- -0.388 RESID 21 (A): ----- 0.060 ----- ----- ----- -0.210 RESID 22 (I): ----- 0.097 ----- ----- ----- -0.332 RESID 23 (G): ----- ----- ----- ----- ----- 0.282 RESID 24 (I): ----- -0.281 ----- ----- ----- 0.109 RESID 25 (I): ----- 0.108 ----- ----- ----- 0.643 RESID 26 (G): ----- ----- ----- ----- ----- -0.538 RESID 27 (N): ----- 0.080 ----- ----- ----- 0.379 RESID 28 (N): ----- 0.034 ----- ----- ----- 0.698 RESID 29 (A): ----- -0.022 ----- ----- ----- -0.349 RESID 30 (A): ----- 0.168 ----- ----- ----- 0.215 RESID 31 (A): ----- 0.126 ----- ----- ----- 0.078 RESID 32 (N): ----- -0.012 ----- ----- ----- 0.033 RESID 33 (L): ----- 0.039 ----- ----- ----- 0.703 RESID 34 (T): ----- 0.073 ----- ----- ----- -0.347 RESID 35 (T): ----- 0.271 ----- ----- ----- 0.142 RESID 36 (G): ----- ----- ----- ----- ----- -0.190 RESID 37 (G): ----- ----- ----- ----- ----- -0.128 RESID 39 (A): ----- 0.608 ----- ----- ----- -0.037 RESID 40 (G): ----- ----- ----- ----- ----- -0.672 RESID 41 (W): ----- -0.574 ----- ----- ----- 0.033 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: 46 Average Difference: -0.094 +/- 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: 0.385 ppm Count: 39 Average Difference: 0.015 +/- 0.390 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.371 0.223 RESID 3 (Y): HA 4.533 4.533 4.704 -0.171 RESID 3 (Y): H 8.284 8.284 8.846 -0.562 RESID 4 (G): H 6.958 6.958 7.853 -0.895 RESID 5 (N): HA 4.697 4.697 4.630 0.067 RESID 5 (N): H 8.348 8.348 8.292 0.056 RESID 6 (G): H 8.358 8.358 7.802 0.556 RESID 7 (V): HA 4.425 4.425 4.113 0.312 RESID 7 (V): H 7.768 7.768 7.912 -0.144 RESID 8 (S): HA 4.929 4.929 4.749 0.180 RESID 8 (S): H 8.548 8.548 8.247 0.301 RESID 9 (C): HA 5.407 5.407 4.813 0.594 RESID 9 (C): H 8.600 8.600 8.928 -0.328 RESID 10 (N): HA 4.825 4.825 4.839 -0.014 RESID 10 (N): H 8.897 8.897 8.735 0.162 RESID 11 (K): HA 4.210 4.210 4.417 -0.207 RESID 11 (K): H 8.172 8.172 7.987 0.185 RESID 12 (K): HA 4.344 4.344 4.128 0.216 RESID 12 (K): H 8.262 8.262 8.218 0.044 RESID 13 (G): H 7.960 7.960 8.301 -0.341 RESID 14 (C): HA 5.449 5.449 5.036 0.413 RESID 14 (C): H 8.296 8.296 7.845 0.451 RESID 15 (S): HA 4.628 4.628 4.548 0.080 RESID 15 (S): H 8.853 8.853 8.591 0.262 RESID 16 (V): HA 4.240 4.240 3.637 0.603 RESID 16 (V): H 7.987 7.987 7.586 0.401 RESID 17 (D): H 8.397 8.397 8.186 0.211 RESID 18 (W): HA 4.488 4.488 4.495 -0.007 RESID 18 (W): H 8.013 8.013 8.065 -0.052 RESID 19 (G): H 8.325 8.325 8.406 -0.081 RESID 20 (K): HA 4.263 4.263 4.662 -0.399 RESID 20 (K): H 7.700 7.700 7.719 -0.019 RESID 21 (A): HA 4.210 4.210 4.207 0.003 RESID 21 (A): H 7.992 7.992 7.966 0.026 RESID 22 (I): HA 4.027 4.027 3.789 0.238 RESID 22 (I): H 7.972 7.972 8.292 -0.320 RESID 23 (G): H 7.914 7.914 7.759 0.155 RESID 24 (I): HA 4.065 4.065 3.982 0.083 RESID 24 (I): H 7.760 7.760 7.773 -0.013 RESID 25 (I): HA 3.995 3.995 3.774 0.221 RESID 25 (I): H 8.063 8.063 7.646 0.417 RESID 26 (G): H 8.361 8.361 8.009 0.352 RESID 27 (N): HA 4.677 4.677 4.358 0.319 RESID 27 (N): H 8.064 8.064 7.788 0.276 RESID 28 (N): HA 4.629 4.629 4.629 -0.000 RESID 28 (N): H 8.289 8.289 7.900 0.389 RESID 29 (A): HA 4.215 4.215 4.167 0.048 RESID 29 (A): H 8.348 8.348 7.834 0.514 RESID 30 (A): HA 4.184 4.184 4.503 -0.319 RESID 30 (A): H 8.080 8.080 7.662 0.418 RESID 31 (A): HA 4.182 4.182 4.576 -0.394 RESID 31 (A): H 7.967 7.967 7.802 0.165 RESID 32 (N): HA 4.607 4.607 4.784 -0.177 RESID 32 (N): H 8.058 8.058 7.708 0.350 RESID 33 (L): HA 4.322 4.322 4.163 0.159 RESID 33 (L): H 8.172 8.172 7.414 0.758 RESID 34 (T): HA 4.355 4.355 4.316 0.039 RESID 34 (T): H 7.990 7.990 7.734 0.256 RESID 35 (T): HA 4.408 4.408 4.122 0.286 RESID 35 (T): H 7.830 7.830 7.738 0.092 RESID 36 (G): H 8.175 8.175 8.429 -0.254 RESID 37 (G): H 8.322 8.322 8.229 0.093 RESID 39 (A): HA 4.321 4.321 4.605 -0.284 RESID 39 (A): H 8.130 8.130 8.130 -0.000 RESID 40 (G): H 8.156 8.156 8.813 -0.657 RESID 41 (W): HA 4.660 4.660 5.197 -0.537 RESID 41 (W): H 7.930 7.930 6.961 0.969 N HA C CA CB H RESID 3 (Y): ----- -0.171 ----- ----- ----- -0.562 RESID 4 (G): ----- ----- ----- ----- ----- -0.895 RESID 5 (N): ----- 0.067 ----- ----- ----- 0.056 RESID 6 (G): ----- ----- ----- ----- ----- 0.556 RESID 7 (V): ----- 0.312 ----- ----- ----- -0.144 RESID 8 (S): ----- 0.180 ----- ----- ----- 0.301 RESID 9 (C): ----- 0.594 ----- ----- ----- -0.328 RESID 10 (N): ----- -0.014 ----- ----- ----- 0.162 RESID 11 (K): ----- -0.207 ----- ----- ----- 0.185 RESID 12 (K): ----- 0.216 ----- ----- ----- 0.044 RESID 13 (G): ----- ----- ----- ----- ----- -0.341 RESID 14 (C): ----- 0.413 ----- ----- ----- 0.451 RESID 15 (S): ----- 0.080 ----- ----- ----- 0.262 RESID 16 (V): ----- 0.603 ----- ----- ----- 0.401 RESID 17 (D): ----- ----- ----- ----- ----- 0.211 RESID 18 (W): ----- -0.007 ----- ----- ----- -0.052 RESID 19 (G): ----- ----- ----- ----- ----- -0.081 RESID 20 (K): ----- -0.399 ----- ----- ----- -0.019 RESID 21 (A): ----- 0.003 ----- ----- ----- 0.026 RESID 22 (I): ----- 0.238 ----- ----- ----- -0.320 RESID 23 (G): ----- ----- ----- ----- ----- 0.155 RESID 24 (I): ----- 0.083 ----- ----- ----- -0.013 RESID 25 (I): ----- 0.221 ----- ----- ----- 0.417 RESID 26 (G): ----- ----- ----- ----- ----- 0.352 RESID 27 (N): ----- 0.319 ----- ----- ----- 0.276 RESID 28 (N): ----- -0.000 ----- ----- ----- 0.389 RESID 29 (A): ----- 0.048 ----- ----- ----- 0.514 RESID 30 (A): ----- -0.319 ----- ----- ----- 0.418 RESID 31 (A): ----- -0.394 ----- ----- ----- 0.165 RESID 32 (N): ----- -0.177 ----- ----- ----- 0.350 RESID 33 (L): ----- 0.159 ----- ----- ----- 0.758 RESID 34 (T): ----- 0.039 ----- ----- ----- 0.256 RESID 35 (T): ----- 0.286 ----- ----- ----- 0.092 RESID 36 (G): ----- ----- ----- ----- ----- -0.254 RESID 37 (G): ----- ----- ----- ----- ----- 0.093 RESID 39 (A): ----- -0.284 ----- ----- ----- -0.000 RESID 40 (G): ----- ----- ----- ----- ----- -0.657 RESID 41 (W): ----- -0.537 ----- ----- ----- 0.969 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 46 Average Difference: -0.066 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 39 Average Difference: -0.113 +/- 0.370 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.396 0.198 RESID 3 (Y): HA 4.533 4.533 4.499 0.034 RESID 3 (Y): H 8.284 8.284 9.230 -0.946 RESID 4 (G): H 6.958 6.958 7.993 -1.035 RESID 5 (N): HA 4.697 4.697 4.833 -0.136 RESID 5 (N): H 8.348 8.348 8.339 0.009 RESID 6 (G): H 8.358 8.358 8.170 0.188 RESID 7 (V): HA 4.425 4.425 4.033 0.392 RESID 7 (V): H 7.768 7.768 8.048 -0.280 RESID 8 (S): HA 4.929 4.929 4.491 0.438 RESID 8 (S): H 8.548 8.548 7.748 0.800 RESID 9 (C): HA 5.407 5.407 4.591 0.816 RESID 9 (C): H 8.600 8.600 8.559 0.041 RESID 10 (N): HA 4.825 4.825 4.956 -0.131 RESID 10 (N): H 8.897 8.897 8.597 0.300 RESID 11 (K): HA 4.210 4.210 4.618 -0.408 RESID 11 (K): H 8.172 8.172 8.098 0.074 RESID 12 (K): HA 4.344 4.344 4.520 -0.176 RESID 12 (K): H 8.262 8.262 8.268 -0.006 RESID 13 (G): H 7.960 7.960 7.830 0.130 RESID 14 (C): HA 5.449 5.449 4.984 0.465 RESID 14 (C): H 8.296 8.296 8.582 -0.286 RESID 15 (S): HA 4.628 4.628 4.536 0.092 RESID 15 (S): H 8.853 8.853 8.856 -0.003 RESID 16 (V): HA 4.240 4.240 4.056 0.184 RESID 16 (V): H 7.987 7.987 7.549 0.438 RESID 17 (D): H 8.397 8.397 8.441 -0.044 RESID 18 (W): HA 4.488 4.488 4.556 -0.068 RESID 18 (W): H 8.013 8.013 7.933 0.080 RESID 19 (G): H 8.325 8.325 8.357 -0.032 RESID 20 (K): HA 4.263 4.263 4.564 -0.301 RESID 20 (K): H 7.700 7.700 7.724 -0.024 RESID 21 (A): HA 4.210 4.210 4.112 0.098 RESID 21 (A): H 7.992 7.992 7.638 0.354 RESID 22 (I): HA 4.027 4.027 3.993 0.034 RESID 22 (I): H 7.972 7.972 8.111 -0.139 RESID 23 (G): H 7.914 7.914 7.684 0.230 RESID 24 (I): HA 4.065 4.065 4.000 0.065 RESID 24 (I): H 7.760 7.760 7.269 0.491 RESID 25 (I): HA 3.995 3.995 3.765 0.230 RESID 25 (I): H 8.063 8.063 7.629 0.434 RESID 26 (G): H 8.361 8.361 8.629 -0.268 RESID 27 (N): HA 4.677 4.677 4.687 -0.010 RESID 27 (N): H 8.064 8.064 7.770 0.294 RESID 28 (N): HA 4.629 4.629 4.513 0.116 RESID 28 (N): H 8.289 8.289 8.418 -0.129 RESID 29 (A): HA 4.215 4.215 4.370 -0.155 RESID 29 (A): H 8.348 8.348 8.262 0.086 RESID 30 (A): HA 4.184 4.184 4.026 0.158 RESID 30 (A): H 8.080 8.080 7.675 0.405 RESID 31 (A): HA 4.182 4.182 4.016 0.166 RESID 31 (A): H 7.967 7.967 7.727 0.240 RESID 32 (N): HA 4.607 4.607 4.645 -0.038 RESID 32 (N): H 8.058 8.058 7.939 0.119 RESID 33 (L): HA 4.322 4.322 4.141 0.181 RESID 33 (L): H 8.172 8.172 7.476 0.696 RESID 34 (T): HA 4.355 4.355 4.406 -0.051 RESID 34 (T): H 7.990 7.990 7.568 0.422 RESID 35 (T): HA 4.408 4.408 4.557 -0.149 RESID 35 (T): H 7.830 7.830 7.651 0.179 RESID 36 (G): H 8.175 8.175 7.457 0.718 RESID 37 (G): H 8.322 8.322 8.362 -0.040 RESID 39 (A): HA 4.321 4.321 4.515 -0.194 RESID 39 (A): H 8.130 8.130 8.078 0.052 RESID 40 (G): H 8.156 8.156 8.096 0.060 RESID 41 (W): HA 4.660 4.660 4.655 0.005 RESID 41 (W): H 7.930 7.930 7.545 0.385 N HA C CA CB H RESID 3 (Y): ----- 0.034 ----- ----- ----- -0.946 RESID 4 (G): ----- ----- ----- ----- ----- -1.035 RESID 5 (N): ----- -0.136 ----- ----- ----- 0.009 RESID 6 (G): ----- ----- ----- ----- ----- 0.188 RESID 7 (V): ----- 0.392 ----- ----- ----- -0.280 RESID 8 (S): ----- 0.438 ----- ----- ----- 0.800 RESID 9 (C): ----- 0.816 ----- ----- ----- 0.041 RESID 10 (N): ----- -0.131 ----- ----- ----- 0.300 RESID 11 (K): ----- -0.408 ----- ----- ----- 0.074 RESID 12 (K): ----- -0.176 ----- ----- ----- -0.006 RESID 13 (G): ----- ----- ----- ----- ----- 0.130 RESID 14 (C): ----- 0.465 ----- ----- ----- -0.286 RESID 15 (S): ----- 0.092 ----- ----- ----- -0.003 RESID 16 (V): ----- 0.184 ----- ----- ----- 0.438 RESID 17 (D): ----- ----- ----- ----- ----- -0.044 RESID 18 (W): ----- -0.068 ----- ----- ----- 0.080 RESID 19 (G): ----- ----- ----- ----- ----- -0.032 RESID 20 (K): ----- -0.301 ----- ----- ----- -0.024 RESID 21 (A): ----- 0.098 ----- ----- ----- 0.354 RESID 22 (I): ----- 0.034 ----- ----- ----- -0.139 RESID 23 (G): ----- ----- ----- ----- ----- 0.230 RESID 24 (I): ----- 0.065 ----- ----- ----- 0.491 RESID 25 (I): ----- 0.230 ----- ----- ----- 0.434 RESID 26 (G): ----- ----- ----- ----- ----- -0.268 RESID 27 (N): ----- -0.010 ----- ----- ----- 0.294 RESID 28 (N): ----- 0.116 ----- ----- ----- -0.129 RESID 29 (A): ----- -0.155 ----- ----- ----- 0.086 RESID 30 (A): ----- 0.158 ----- ----- ----- 0.405 RESID 31 (A): ----- 0.166 ----- ----- ----- 0.240 RESID 32 (N): ----- -0.038 ----- ----- ----- 0.119 RESID 33 (L): ----- 0.181 ----- ----- ----- 0.696 RESID 34 (T): ----- -0.051 ----- ----- ----- 0.422 RESID 35 (T): ----- -0.149 ----- ----- ----- 0.179 RESID 36 (G): ----- ----- ----- ----- ----- 0.718 RESID 37 (G): ----- ----- ----- ----- ----- -0.040 RESID 39 (A): ----- -0.194 ----- ----- ----- 0.052 RESID 40 (G): ----- ----- ----- ----- ----- 0.060 RESID 41 (W): ----- 0.005 ----- ----- ----- 0.385 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 46 Average Difference: -0.069 +/- 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: 0.378 ppm Count: 39 Average Difference: -0.107 +/- 0.367 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.649 -0.055 RESID 3 (Y): HA 4.533 4.533 4.305 0.228 RESID 3 (Y): H 8.284 8.284 8.877 -0.593 RESID 4 (G): H 6.958 6.958 7.630 -0.672 RESID 5 (N): HA 4.697 4.697 4.522 0.175 RESID 5 (N): H 8.348 8.348 8.241 0.107 RESID 6 (G): H 8.358 8.358 7.649 0.709 RESID 7 (V): HA 4.425 4.425 4.283 0.142 RESID 7 (V): H 7.768 7.768 7.732 0.036 RESID 8 (S): HA 4.929 4.929 4.736 0.193 RESID 8 (S): H 8.548 8.548 8.482 0.066 RESID 9 (C): HA 5.407 5.407 4.965 0.442 RESID 9 (C): H 8.600 8.600 8.531 0.069 RESID 10 (N): HA 4.825 4.825 4.725 0.100 RESID 10 (N): H 8.897 8.897 8.944 -0.047 RESID 11 (K): HA 4.210 4.210 4.586 -0.376 RESID 11 (K): H 8.172 8.172 8.173 -0.001 RESID 12 (K): HA 4.344 4.344 4.120 0.224 RESID 12 (K): H 8.262 8.262 8.464 -0.202 RESID 13 (G): H 7.960 7.960 8.015 -0.055 RESID 14 (C): HA 5.449 5.449 4.992 0.457 RESID 14 (C): H 8.296 8.296 8.312 -0.016 RESID 15 (S): HA 4.628 4.628 4.458 0.170 RESID 15 (S): H 8.853 8.853 8.775 0.078 RESID 16 (V): HA 4.240 4.240 3.658 0.582 RESID 16 (V): H 7.987 7.987 7.777 0.210 RESID 17 (D): H 8.397 8.397 8.659 -0.262 RESID 18 (W): HA 4.488 4.488 4.261 0.227 RESID 18 (W): H 8.013 8.013 7.971 0.042 RESID 19 (G): H 8.325 8.325 8.542 -0.217 RESID 20 (K): HA 4.263 4.263 4.578 -0.315 RESID 20 (K): H 7.700 7.700 8.214 -0.514 RESID 21 (A): HA 4.210 4.210 4.461 -0.251 RESID 21 (A): H 7.992 7.992 7.756 0.236 RESID 22 (I): HA 4.027 4.027 3.990 0.037 RESID 22 (I): H 7.972 7.972 7.977 -0.005 RESID 23 (G): H 7.914 7.914 8.664 -0.750 RESID 24 (I): HA 4.065 4.065 4.095 -0.030 RESID 24 (I): H 7.760 7.760 7.452 0.308 RESID 25 (I): HA 3.995 3.995 3.859 0.136 RESID 25 (I): H 8.063 8.063 7.436 0.627 RESID 26 (G): H 8.361 8.361 8.514 -0.153 RESID 27 (N): HA 4.677 4.677 4.401 0.276 RESID 27 (N): H 8.064 8.064 7.993 0.071 RESID 28 (N): HA 4.629 4.629 4.463 0.166 RESID 28 (N): H 8.289 8.289 8.356 -0.067 RESID 29 (A): HA 4.215 4.215 4.232 -0.017 RESID 29 (A): H 8.348 8.348 7.720 0.628 RESID 30 (A): HA 4.184 4.184 3.959 0.225 RESID 30 (A): H 8.080 8.080 7.787 0.293 RESID 31 (A): HA 4.182 4.182 4.071 0.111 RESID 31 (A): H 7.967 7.967 7.948 0.019 RESID 32 (N): HA 4.607 4.607 4.634 -0.027 RESID 32 (N): H 8.058 8.058 7.740 0.318 RESID 33 (L): HA 4.322 4.322 4.165 0.157 RESID 33 (L): H 8.172 8.172 8.249 -0.077 RESID 34 (T): HA 4.355 4.355 4.095 0.260 RESID 34 (T): H 7.990 7.990 8.259 -0.269 RESID 35 (T): HA 4.408 4.408 4.464 -0.056 RESID 35 (T): H 7.830 7.830 7.390 0.440 RESID 36 (G): H 8.175 8.175 8.334 -0.159 RESID 37 (G): H 8.322 8.322 7.779 0.543 RESID 39 (A): HA 4.321 4.321 4.721 -0.400 RESID 39 (A): H 8.130 8.130 8.324 -0.194 RESID 40 (G): H 8.156 8.156 8.462 -0.306 RESID 41 (W): HA 4.660 4.660 4.582 0.078 RESID 41 (W): H 7.930 7.930 8.395 -0.465 N HA C CA CB H RESID 3 (Y): ----- 0.228 ----- ----- ----- -0.593 RESID 4 (G): ----- ----- ----- ----- ----- -0.672 RESID 5 (N): ----- 0.175 ----- ----- ----- 0.107 RESID 6 (G): ----- ----- ----- ----- ----- 0.709 RESID 7 (V): ----- 0.142 ----- ----- ----- 0.036 RESID 8 (S): ----- 0.193 ----- ----- ----- 0.066 RESID 9 (C): ----- 0.442 ----- ----- ----- 0.069 RESID 10 (N): ----- 0.100 ----- ----- ----- -0.047 RESID 11 (K): ----- -0.376 ----- ----- ----- -0.001 RESID 12 (K): ----- 0.224 ----- ----- ----- -0.202 RESID 13 (G): ----- ----- ----- ----- ----- -0.055 RESID 14 (C): ----- 0.457 ----- ----- ----- -0.016 RESID 15 (S): ----- 0.170 ----- ----- ----- 0.078 RESID 16 (V): ----- 0.582 ----- ----- ----- 0.210 RESID 17 (D): ----- ----- ----- ----- ----- -0.262 RESID 18 (W): ----- 0.227 ----- ----- ----- 0.042 RESID 19 (G): ----- ----- ----- ----- ----- -0.217 RESID 20 (K): ----- -0.315 ----- ----- ----- -0.514 RESID 21 (A): ----- -0.251 ----- ----- ----- 0.236 RESID 22 (I): ----- 0.037 ----- ----- ----- -0.005 RESID 23 (G): ----- ----- ----- ----- ----- -0.750 RESID 24 (I): ----- -0.030 ----- ----- ----- 0.308 RESID 25 (I): ----- 0.136 ----- ----- ----- 0.627 RESID 26 (G): ----- ----- ----- ----- ----- -0.153 RESID 27 (N): ----- 0.276 ----- ----- ----- 0.071 RESID 28 (N): ----- 0.166 ----- ----- ----- -0.067 RESID 29 (A): ----- -0.017 ----- ----- ----- 0.628 RESID 30 (A): ----- 0.225 ----- ----- ----- 0.293 RESID 31 (A): ----- 0.111 ----- ----- ----- 0.019 RESID 32 (N): ----- -0.027 ----- ----- ----- 0.318 RESID 33 (L): ----- 0.157 ----- ----- ----- -0.077 RESID 34 (T): ----- 0.260 ----- ----- ----- -0.269 RESID 35 (T): ----- -0.056 ----- ----- ----- 0.440 RESID 36 (G): ----- ----- ----- ----- ----- -0.159 RESID 37 (G): ----- ----- ----- ----- ----- 0.543 RESID 39 (A): ----- -0.400 ----- ----- ----- -0.194 RESID 40 (G): ----- ----- ----- ----- ----- -0.306 RESID 41 (W): ----- 0.078 ----- ----- ----- -0.465 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 46 Average Difference: -0.081 +/- 0.280 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: 0.339 ppm Count: 39 Average Difference: 0.007 +/- 0.343 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.630 -0.036 RESID 3 (Y): HA 4.533 4.533 4.308 0.225 RESID 3 (Y): H 8.284 8.284 9.050 -0.766 RESID 4 (G): H 6.958 6.958 7.712 -0.754 RESID 5 (N): HA 4.697 4.697 4.722 -0.025 RESID 5 (N): H 8.348 8.348 8.155 0.193 RESID 6 (G): H 8.358 8.358 8.123 0.235 RESID 7 (V): HA 4.425 4.425 4.088 0.337 RESID 7 (V): H 7.768 7.768 7.635 0.133 RESID 8 (S): HA 4.929 4.929 4.872 0.057 RESID 8 (S): H 8.548 8.548 8.408 0.140 RESID 9 (C): HA 5.407 5.407 4.716 0.691 RESID 9 (C): H 8.600 8.600 8.604 -0.004 RESID 10 (N): HA 4.825 4.825 4.683 0.142 RESID 10 (N): H 8.897 8.897 8.905 -0.008 RESID 11 (K): HA 4.210 4.210 4.500 -0.290 RESID 11 (K): H 8.172 8.172 8.047 0.125 RESID 12 (K): HA 4.344 4.344 4.119 0.225 RESID 12 (K): H 8.262 8.262 8.177 0.085 RESID 13 (G): H 7.960 7.960 7.754 0.206 RESID 14 (C): HA 5.449 5.449 4.676 0.773 RESID 14 (C): H 8.296 8.296 8.515 -0.219 RESID 15 (S): HA 4.628 4.628 4.420 0.208 RESID 15 (S): H 8.853 8.853 8.757 0.096 RESID 16 (V): HA 4.240 4.240 3.794 0.446 RESID 16 (V): H 7.987 7.987 7.679 0.308 RESID 17 (D): H 8.397 8.397 8.481 -0.084 RESID 18 (W): HA 4.488 4.488 4.323 0.165 RESID 18 (W): H 8.013 8.013 7.613 0.400 RESID 19 (G): H 8.325 8.325 8.269 0.056 RESID 20 (K): HA 4.263 4.263 4.464 -0.201 RESID 20 (K): H 7.700 7.700 7.909 -0.209 RESID 21 (A): HA 4.210 4.210 4.500 -0.290 RESID 21 (A): H 7.992 7.992 8.074 -0.082 RESID 22 (I): HA 4.027 4.027 3.913 0.114 RESID 22 (I): H 7.972 7.972 8.030 -0.058 RESID 23 (G): H 7.914 7.914 8.810 -0.896 RESID 24 (I): HA 4.065 4.065 3.939 0.126 RESID 24 (I): H 7.760 7.760 7.561 0.199 RESID 25 (I): HA 3.995 3.995 3.655 0.340 RESID 25 (I): H 8.063 8.063 7.423 0.640 RESID 26 (G): H 8.361 8.361 8.428 -0.067 RESID 27 (N): HA 4.677 4.677 4.342 0.335 RESID 27 (N): H 8.064 8.064 7.709 0.355 RESID 28 (N): HA 4.629 4.629 4.492 0.137 RESID 28 (N): H 8.289 8.289 8.094 0.195 RESID 29 (A): HA 4.215 4.215 4.230 -0.015 RESID 29 (A): H 8.348 8.348 7.576 0.772 RESID 30 (A): HA 4.184 4.184 4.048 0.136 RESID 30 (A): H 8.080 8.080 7.847 0.233 RESID 31 (A): HA 4.182 4.182 4.008 0.174 RESID 31 (A): H 7.967 7.967 7.536 0.431 RESID 32 (N): HA 4.607 4.607 4.696 -0.089 RESID 32 (N): H 8.058 8.058 7.948 0.110 RESID 33 (L): HA 4.322 4.322 4.166 0.156 RESID 33 (L): H 8.172 8.172 7.497 0.675 RESID 34 (T): HA 4.355 4.355 4.443 -0.088 RESID 34 (T): H 7.990 7.990 7.590 0.400 RESID 35 (T): HA 4.408 4.408 4.606 -0.198 RESID 35 (T): H 7.830 7.830 7.651 0.179 RESID 36 (G): H 8.175 8.175 8.343 -0.168 RESID 37 (G): H 8.322 8.322 8.314 0.008 RESID 39 (A): HA 4.321 4.321 4.735 -0.414 RESID 39 (A): H 8.130 8.130 7.992 0.138 RESID 40 (G): H 8.156 8.156 8.568 -0.412 RESID 41 (W): HA 4.660 4.660 4.841 -0.181 RESID 41 (W): H 7.930 7.930 7.679 0.251 N HA C CA CB H RESID 3 (Y): ----- 0.225 ----- ----- ----- -0.766 RESID 4 (G): ----- ----- ----- ----- ----- -0.754 RESID 5 (N): ----- -0.025 ----- ----- ----- 0.193 RESID 6 (G): ----- ----- ----- ----- ----- 0.235 RESID 7 (V): ----- 0.337 ----- ----- ----- 0.133 RESID 8 (S): ----- 0.057 ----- ----- ----- 0.140 RESID 9 (C): ----- 0.691 ----- ----- ----- -0.004 RESID 10 (N): ----- 0.142 ----- ----- ----- -0.008 RESID 11 (K): ----- -0.290 ----- ----- ----- 0.125 RESID 12 (K): ----- 0.225 ----- ----- ----- 0.085 RESID 13 (G): ----- ----- ----- ----- ----- 0.206 RESID 14 (C): ----- 0.773 ----- ----- ----- -0.219 RESID 15 (S): ----- 0.208 ----- ----- ----- 0.096 RESID 16 (V): ----- 0.446 ----- ----- ----- 0.308 RESID 17 (D): ----- ----- ----- ----- ----- -0.084 RESID 18 (W): ----- 0.165 ----- ----- ----- 0.400 RESID 19 (G): ----- ----- ----- ----- ----- 0.056 RESID 20 (K): ----- -0.201 ----- ----- ----- -0.209 RESID 21 (A): ----- -0.290 ----- ----- ----- -0.082 RESID 22 (I): ----- 0.114 ----- ----- ----- -0.058 RESID 23 (G): ----- ----- ----- ----- ----- -0.896 RESID 24 (I): ----- 0.126 ----- ----- ----- 0.199 RESID 25 (I): ----- 0.340 ----- ----- ----- 0.640 RESID 26 (G): ----- ----- ----- ----- ----- -0.067 RESID 27 (N): ----- 0.335 ----- ----- ----- 0.355 RESID 28 (N): ----- 0.137 ----- ----- ----- 0.195 RESID 29 (A): ----- -0.015 ----- ----- ----- 0.772 RESID 30 (A): ----- 0.136 ----- ----- ----- 0.233 RESID 31 (A): ----- 0.174 ----- ----- ----- 0.431 RESID 32 (N): ----- -0.089 ----- ----- ----- 0.110 RESID 33 (L): ----- 0.156 ----- ----- ----- 0.675 RESID 34 (T): ----- -0.088 ----- ----- ----- 0.400 RESID 35 (T): ----- -0.198 ----- ----- ----- 0.179 RESID 36 (G): ----- ----- ----- ----- ----- -0.168 RESID 37 (G): ----- ----- ----- ----- ----- 0.008 RESID 39 (A): ----- -0.414 ----- ----- ----- 0.138 RESID 40 (G): ----- ----- ----- ----- ----- -0.412 RESID 41 (W): ----- -0.181 ----- ----- ----- 0.251 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 46 Average Difference: -0.119 +/- 0.284 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: 0.355 ppm Count: 39 Average Difference: -0.072 +/- 0.353 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.591 0.003 RESID 3 (Y): HA 4.533 4.533 4.417 0.116 RESID 3 (Y): H 8.284 8.284 8.583 -0.299 RESID 4 (G): H 6.958 6.958 7.542 -0.584 RESID 5 (N): HA 4.697 4.697 4.625 0.072 RESID 5 (N): H 8.348 8.348 8.244 0.104 RESID 6 (G): H 8.358 8.358 7.795 0.563 RESID 7 (V): HA 4.425 4.425 4.201 0.224 RESID 7 (V): H 7.768 7.768 7.808 -0.040 RESID 8 (S): HA 4.929 4.929 4.776 0.153 RESID 8 (S): H 8.548 8.548 8.511 0.037 RESID 9 (C): HA 5.407 5.407 5.106 0.301 RESID 9 (C): H 8.600 8.600 8.693 -0.093 RESID 10 (N): HA 4.825 4.825 4.761 0.064 RESID 10 (N): H 8.897 8.897 8.850 0.047 RESID 11 (K): HA 4.210 4.210 4.540 -0.330 RESID 11 (K): H 8.172 8.172 8.142 0.030 RESID 12 (K): HA 4.344 4.344 4.112 0.232 RESID 12 (K): H 8.262 8.262 8.097 0.165 RESID 13 (G): H 7.960 7.960 7.888 0.072 RESID 14 (C): HA 5.449 5.449 5.265 0.184 RESID 14 (C): H 8.296 8.296 8.270 0.026 RESID 15 (S): HA 4.628 4.628 4.443 0.185 RESID 15 (S): H 8.853 8.853 8.815 0.038 RESID 16 (V): HA 4.240 4.240 3.525 0.715 RESID 16 (V): H 7.987 7.987 7.649 0.338 RESID 17 (D): H 8.397 8.397 8.065 0.332 RESID 18 (W): HA 4.488 4.488 4.515 -0.027 RESID 18 (W): H 8.013 8.013 8.059 -0.046 RESID 19 (G): H 8.325 8.325 8.400 -0.075 RESID 20 (K): HA 4.263 4.263 4.414 -0.151 RESID 20 (K): H 7.700 7.700 8.246 -0.546 RESID 21 (A): HA 4.210 4.210 4.091 0.119 RESID 21 (A): H 7.992 7.992 7.643 0.349 RESID 22 (I): HA 4.027 4.027 3.858 0.169 RESID 22 (I): H 7.972 7.972 8.265 -0.293 RESID 23 (G): H 7.914 7.914 8.141 -0.227 RESID 24 (I): HA 4.065 4.065 3.983 0.082 RESID 24 (I): H 7.760 7.760 7.596 0.164 RESID 25 (I): HA 3.995 3.995 3.904 0.091 RESID 25 (I): H 8.063 8.063 7.800 0.263 RESID 26 (G): H 8.361 8.361 7.755 0.606 RESID 27 (N): HA 4.677 4.677 4.561 0.116 RESID 27 (N): H 8.064 8.064 7.711 0.353 RESID 28 (N): HA 4.629 4.629 4.507 0.122 RESID 28 (N): H 8.289 8.289 8.235 0.054 RESID 29 (A): HA 4.215 4.215 4.310 -0.095 RESID 29 (A): H 8.348 8.348 7.657 0.691 RESID 30 (A): HA 4.184 4.184 4.067 0.117 RESID 30 (A): H 8.080 8.080 7.756 0.324 RESID 31 (A): HA 4.182 4.182 4.130 0.052 RESID 31 (A): H 7.967 7.967 7.713 0.254 RESID 32 (N): HA 4.607 4.607 4.680 -0.073 RESID 32 (N): H 8.058 8.058 7.808 0.250 RESID 33 (L): HA 4.322 4.322 4.162 0.160 RESID 33 (L): H 8.172 8.172 7.807 0.365 RESID 34 (T): HA 4.355 4.355 4.041 0.314 RESID 34 (T): H 7.990 7.990 8.142 -0.152 RESID 35 (T): HA 4.408 4.408 4.546 -0.138 RESID 35 (T): H 7.830 7.830 7.359 0.471 RESID 36 (G): H 8.175 8.175 7.741 0.434 RESID 37 (G): H 8.322 8.322 7.952 0.370 RESID 39 (A): HA 4.321 4.321 4.566 -0.245 RESID 39 (A): H 8.130 8.130 8.106 0.024 RESID 40 (G): H 8.156 8.156 7.798 0.358 RESID 41 (W): HA 4.660 4.660 4.578 0.082 RESID 41 (W): H 7.930 7.930 7.088 0.842 N HA C CA CB H RESID 3 (Y): ----- 0.116 ----- ----- ----- -0.299 RESID 4 (G): ----- ----- ----- ----- ----- -0.584 RESID 5 (N): ----- 0.072 ----- ----- ----- 0.104 RESID 6 (G): ----- ----- ----- ----- ----- 0.563 RESID 7 (V): ----- 0.224 ----- ----- ----- -0.040 RESID 8 (S): ----- 0.153 ----- ----- ----- 0.037 RESID 9 (C): ----- 0.301 ----- ----- ----- -0.093 RESID 10 (N): ----- 0.064 ----- ----- ----- 0.047 RESID 11 (K): ----- -0.330 ----- ----- ----- 0.030 RESID 12 (K): ----- 0.232 ----- ----- ----- 0.165 RESID 13 (G): ----- ----- ----- ----- ----- 0.072 RESID 14 (C): ----- 0.184 ----- ----- ----- 0.026 RESID 15 (S): ----- 0.185 ----- ----- ----- 0.038 RESID 16 (V): ----- 0.715 ----- ----- ----- 0.338 RESID 17 (D): ----- ----- ----- ----- ----- 0.332 RESID 18 (W): ----- -0.027 ----- ----- ----- -0.046 RESID 19 (G): ----- ----- ----- ----- ----- -0.075 RESID 20 (K): ----- -0.151 ----- ----- ----- -0.546 RESID 21 (A): ----- 0.119 ----- ----- ----- 0.349 RESID 22 (I): ----- 0.169 ----- ----- ----- -0.293 RESID 23 (G): ----- ----- ----- ----- ----- -0.227 RESID 24 (I): ----- 0.082 ----- ----- ----- 0.164 RESID 25 (I): ----- 0.091 ----- ----- ----- 0.263 RESID 26 (G): ----- ----- ----- ----- ----- 0.606 RESID 27 (N): ----- 0.116 ----- ----- ----- 0.353 RESID 28 (N): ----- 0.122 ----- ----- ----- 0.054 RESID 29 (A): ----- -0.095 ----- ----- ----- 0.691 RESID 30 (A): ----- 0.117 ----- ----- ----- 0.324 RESID 31 (A): ----- 0.052 ----- ----- ----- 0.254 RESID 32 (N): ----- -0.073 ----- ----- ----- 0.250 RESID 33 (L): ----- 0.160 ----- ----- ----- 0.365 RESID 34 (T): ----- 0.314 ----- ----- ----- -0.152 RESID 35 (T): ----- -0.138 ----- ----- ----- 0.471 RESID 36 (G): ----- ----- ----- ----- ----- 0.434 RESID 37 (G): ----- ----- ----- ----- ----- 0.370 RESID 39 (A): ----- -0.245 ----- ----- ----- 0.024 RESID 40 (G): ----- ----- ----- ----- ----- 0.358 RESID 41 (W): ----- 0.082 ----- ----- ----- 0.842 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 46 Average Difference: -0.079 +/- 0.218 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: 0.337 ppm Count: 39 Average Difference: -0.143 +/- 0.310 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.708 -0.114 RESID 3 (Y): HA 4.533 4.533 4.198 0.335 RESID 3 (Y): H 8.284 8.284 8.762 -0.478 RESID 4 (G): H 6.958 6.958 7.712 -0.754 RESID 5 (N): HA 4.697 4.697 4.748 -0.051 RESID 5 (N): H 8.348 8.348 7.974 0.374 RESID 6 (G): H 8.358 8.358 8.000 0.358 RESID 7 (V): HA 4.425 4.425 4.147 0.278 RESID 7 (V): H 7.768 7.768 7.850 -0.082 RESID 8 (S): HA 4.929 4.929 4.629 0.300 RESID 8 (S): H 8.548 8.548 8.168 0.380 RESID 9 (C): HA 5.407 5.407 5.334 0.073 RESID 9 (C): H 8.600 8.600 8.943 -0.343 RESID 10 (N): HA 4.825 4.825 4.808 0.017 RESID 10 (N): H 8.897 8.897 9.143 -0.246 RESID 11 (K): HA 4.210 4.210 4.366 -0.156 RESID 11 (K): H 8.172 8.172 8.045 0.127 RESID 12 (K): HA 4.344 4.344 4.159 0.185 RESID 12 (K): H 8.262 8.262 8.196 0.066 RESID 13 (G): H 7.960 7.960 7.812 0.148 RESID 14 (C): HA 5.449 5.449 5.703 -0.254 RESID 14 (C): H 8.296 8.296 8.357 -0.061 RESID 15 (S): HA 4.628 4.628 4.401 0.227 RESID 15 (S): H 8.853 8.853 8.733 0.120 RESID 16 (V): HA 4.240 4.240 3.649 0.591 RESID 16 (V): H 7.987 7.987 7.501 0.486 RESID 17 (D): H 8.397 8.397 8.260 0.137 RESID 18 (W): HA 4.488 4.488 4.553 -0.065 RESID 18 (W): H 8.013 8.013 8.057 -0.044 RESID 19 (G): H 8.325 8.325 8.516 -0.191 RESID 20 (K): HA 4.263 4.263 4.531 -0.268 RESID 20 (K): H 7.700 7.700 7.967 -0.267 RESID 21 (A): HA 4.210 4.210 4.517 -0.307 RESID 21 (A): H 7.992 7.992 8.023 -0.031 RESID 22 (I): HA 4.027 4.027 3.899 0.128 RESID 22 (I): H 7.972 7.972 7.947 0.025 RESID 23 (G): H 7.914 7.914 8.896 -0.982 RESID 24 (I): HA 4.065 4.065 3.853 0.212 RESID 24 (I): H 7.760 7.760 7.576 0.184 RESID 25 (I): HA 3.995 3.995 3.780 0.215 RESID 25 (I): H 8.063 8.063 7.551 0.512 RESID 26 (G): H 8.361 8.361 8.082 0.279 RESID 27 (N): HA 4.677 4.677 4.482 0.195 RESID 27 (N): H 8.064 8.064 7.594 0.470 RESID 28 (N): HA 4.629 4.629 4.455 0.174 RESID 28 (N): H 8.289 8.289 8.376 -0.087 RESID 29 (A): HA 4.215 4.215 4.215 0.000 RESID 29 (A): H 8.348 8.348 7.588 0.760 RESID 30 (A): HA 4.184 4.184 3.999 0.185 RESID 30 (A): H 8.080 8.080 7.716 0.364 RESID 31 (A): HA 4.182 4.182 3.994 0.188 RESID 31 (A): H 7.967 7.967 7.737 0.230 RESID 32 (N): HA 4.607 4.607 4.600 0.007 RESID 32 (N): H 8.058 8.058 8.052 0.006 RESID 33 (L): HA 4.322 4.322 4.226 0.096 RESID 33 (L): H 8.172 8.172 7.289 0.883 RESID 34 (T): HA 4.355 4.355 4.436 -0.081 RESID 34 (T): H 7.990 7.990 7.773 0.217 RESID 35 (T): HA 4.408 4.408 4.139 0.269 RESID 35 (T): H 7.830 7.830 7.696 0.134 RESID 36 (G): H 8.175 8.175 8.648 -0.473 RESID 37 (G): H 8.322 8.322 8.255 0.067 RESID 39 (A): HA 4.321 4.321 4.614 -0.293 RESID 39 (A): H 8.130 8.130 7.760 0.370 RESID 40 (G): H 8.156 8.156 9.356 -1.200 RESID 41 (W): HA 4.660 4.660 4.907 -0.247 RESID 41 (W): H 7.930 7.930 7.845 0.085 N HA C CA CB H RESID 3 (Y): ----- 0.335 ----- ----- ----- -0.478 RESID 4 (G): ----- ----- ----- ----- ----- -0.754 RESID 5 (N): ----- -0.051 ----- ----- ----- 0.374 RESID 6 (G): ----- ----- ----- ----- ----- 0.358 RESID 7 (V): ----- 0.278 ----- ----- ----- -0.082 RESID 8 (S): ----- 0.300 ----- ----- ----- 0.380 RESID 9 (C): ----- 0.073 ----- ----- ----- -0.343 RESID 10 (N): ----- 0.017 ----- ----- ----- -0.246 RESID 11 (K): ----- -0.156 ----- ----- ----- 0.127 RESID 12 (K): ----- 0.185 ----- ----- ----- 0.066 RESID 13 (G): ----- ----- ----- ----- ----- 0.148 RESID 14 (C): ----- -0.254 ----- ----- ----- -0.061 RESID 15 (S): ----- 0.227 ----- ----- ----- 0.120 RESID 16 (V): ----- 0.591 ----- ----- ----- 0.486 RESID 17 (D): ----- ----- ----- ----- ----- 0.137 RESID 18 (W): ----- -0.065 ----- ----- ----- -0.044 RESID 19 (G): ----- ----- ----- ----- ----- -0.191 RESID 20 (K): ----- -0.268 ----- ----- ----- -0.267 RESID 21 (A): ----- -0.307 ----- ----- ----- -0.031 RESID 22 (I): ----- 0.128 ----- ----- ----- 0.025 RESID 23 (G): ----- ----- ----- ----- ----- -0.982 RESID 24 (I): ----- 0.212 ----- ----- ----- 0.184 RESID 25 (I): ----- 0.215 ----- ----- ----- 0.512 RESID 26 (G): ----- ----- ----- ----- ----- 0.279 RESID 27 (N): ----- 0.195 ----- ----- ----- 0.470 RESID 28 (N): ----- 0.174 ----- ----- ----- -0.087 RESID 29 (A): ----- 0.000 ----- ----- ----- 0.760 RESID 30 (A): ----- 0.185 ----- ----- ----- 0.364 RESID 31 (A): ----- 0.188 ----- ----- ----- 0.230 RESID 32 (N): ----- 0.007 ----- ----- ----- 0.006 RESID 33 (L): ----- 0.096 ----- ----- ----- 0.883 RESID 34 (T): ----- -0.081 ----- ----- ----- 0.217 RESID 35 (T): ----- 0.269 ----- ----- ----- 0.134 RESID 36 (G): ----- ----- ----- ----- ----- -0.473 RESID 37 (G): ----- ----- ----- ----- ----- 0.067 RESID 39 (A): ----- -0.293 ----- ----- ----- 0.370 RESID 40 (G): ----- ----- ----- ----- ----- -1.200 RESID 41 (W): ----- -0.247 ----- ----- ----- 0.085 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: 46 Average Difference: -0.106 +/- 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: 0.418 ppm Count: 39 Average Difference: -0.037 +/- 0.422 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.621 -0.027 RESID 3 (Y): HA 4.533 4.533 4.304 0.229 RESID 3 (Y): H 8.284 8.284 8.112 0.172 RESID 4 (G): H 6.958 6.958 7.532 -0.574 RESID 5 (N): HA 4.697 4.697 4.807 -0.110 RESID 5 (N): H 8.348 8.348 8.168 0.180 RESID 6 (G): H 8.358 8.358 7.997 0.361 RESID 7 (V): HA 4.425 4.425 4.073 0.352 RESID 7 (V): H 7.768 7.768 7.627 0.141 RESID 8 (S): HA 4.929 4.929 4.644 0.285 RESID 8 (S): H 8.548 8.548 8.431 0.117 RESID 9 (C): HA 5.407 5.407 4.762 0.645 RESID 9 (C): H 8.600 8.600 8.831 -0.231 RESID 10 (N): HA 4.825 4.825 4.793 0.032 RESID 10 (N): H 8.897 8.897 8.750 0.147 RESID 11 (K): HA 4.210 4.210 4.465 -0.255 RESID 11 (K): H 8.172 8.172 7.808 0.364 RESID 12 (K): HA 4.344 4.344 4.112 0.232 RESID 12 (K): H 8.262 8.262 8.350 -0.088 RESID 13 (G): H 7.960 7.960 7.943 0.017 RESID 14 (C): HA 5.449 5.449 4.867 0.582 RESID 14 (C): H 8.296 8.296 8.254 0.042 RESID 15 (S): HA 4.628 4.628 4.553 0.075 RESID 15 (S): H 8.853 8.853 8.643 0.210 RESID 16 (V): HA 4.240 4.240 3.600 0.640 RESID 16 (V): H 7.987 7.987 7.580 0.407 RESID 17 (D): H 8.397 8.397 8.279 0.118 RESID 18 (W): HA 4.488 4.488 4.315 0.173 RESID 18 (W): H 8.013 8.013 7.765 0.248 RESID 19 (G): H 8.325 8.325 8.116 0.209 RESID 20 (K): HA 4.263 4.263 4.751 -0.488 RESID 20 (K): H 7.700 7.700 7.825 -0.125 RESID 21 (A): HA 4.210 4.210 4.493 -0.283 RESID 21 (A): H 7.992 7.992 7.851 0.141 RESID 22 (I): HA 4.027 4.027 3.978 0.049 RESID 22 (I): H 7.972 7.972 8.235 -0.263 RESID 23 (G): H 7.914 7.914 8.510 -0.596 RESID 24 (I): HA 4.065 4.065 4.259 -0.194 RESID 24 (I): H 7.760 7.760 7.129 0.631 RESID 25 (I): HA 3.995 3.995 4.111 -0.116 RESID 25 (I): H 8.063 8.063 7.633 0.430 RESID 26 (G): H 8.361 8.361 8.360 0.001 RESID 27 (N): HA 4.677 4.677 4.391 0.286 RESID 27 (N): H 8.064 8.064 8.137 -0.073 RESID 28 (N): HA 4.629 4.629 4.417 0.212 RESID 28 (N): H 8.289 8.289 8.438 -0.149 RESID 29 (A): HA 4.215 4.215 4.536 -0.321 RESID 29 (A): H 8.348 8.348 7.680 0.668 RESID 30 (A): HA 4.184 4.184 4.084 0.100 RESID 30 (A): H 8.080 8.080 7.485 0.595 RESID 31 (A): HA 4.182 4.182 4.082 0.100 RESID 31 (A): H 7.967 7.967 7.816 0.151 RESID 32 (N): HA 4.607 4.607 4.701 -0.094 RESID 32 (N): H 8.058 8.058 7.573 0.485 RESID 33 (L): HA 4.322 4.322 4.038 0.284 RESID 33 (L): H 8.172 8.172 8.674 -0.502 RESID 34 (T): HA 4.355 4.355 4.256 0.099 RESID 34 (T): H 7.990 7.990 7.632 0.358 RESID 35 (T): HA 4.408 4.408 4.106 0.302 RESID 35 (T): H 7.830 7.830 7.152 0.678 RESID 36 (G): H 8.175 8.175 7.776 0.399 RESID 37 (G): H 8.322 8.322 8.567 -0.245 RESID 39 (A): HA 4.321 4.321 3.992 0.329 RESID 39 (A): H 8.130 8.130 8.106 0.024 RESID 40 (G): H 8.156 8.156 8.298 -0.142 RESID 41 (W): HA 4.660 4.660 4.394 0.266 RESID 41 (W): H 7.930 7.930 6.961 0.969 N HA C CA CB H RESID 3 (Y): ----- 0.229 ----- ----- ----- 0.172 RESID 4 (G): ----- ----- ----- ----- ----- -0.574 RESID 5 (N): ----- -0.110 ----- ----- ----- 0.180 RESID 6 (G): ----- ----- ----- ----- ----- 0.361 RESID 7 (V): ----- 0.352 ----- ----- ----- 0.141 RESID 8 (S): ----- 0.285 ----- ----- ----- 0.117 RESID 9 (C): ----- 0.645 ----- ----- ----- -0.231 RESID 10 (N): ----- 0.032 ----- ----- ----- 0.147 RESID 11 (K): ----- -0.255 ----- ----- ----- 0.364 RESID 12 (K): ----- 0.232 ----- ----- ----- -0.088 RESID 13 (G): ----- ----- ----- ----- ----- 0.017 RESID 14 (C): ----- 0.582 ----- ----- ----- 0.042 RESID 15 (S): ----- 0.075 ----- ----- ----- 0.210 RESID 16 (V): ----- 0.640 ----- ----- ----- 0.407 RESID 17 (D): ----- ----- ----- ----- ----- 0.118 RESID 18 (W): ----- 0.173 ----- ----- ----- 0.248 RESID 19 (G): ----- ----- ----- ----- ----- 0.209 RESID 20 (K): ----- -0.488 ----- ----- ----- -0.125 RESID 21 (A): ----- -0.283 ----- ----- ----- 0.141 RESID 22 (I): ----- 0.049 ----- ----- ----- -0.263 RESID 23 (G): ----- ----- ----- ----- ----- -0.596 RESID 24 (I): ----- -0.194 ----- ----- ----- 0.631 RESID 25 (I): ----- -0.116 ----- ----- ----- 0.430 RESID 26 (G): ----- ----- ----- ----- ----- 0.001 RESID 27 (N): ----- 0.286 ----- ----- ----- -0.073 RESID 28 (N): ----- 0.212 ----- ----- ----- -0.149 RESID 29 (A): ----- -0.321 ----- ----- ----- 0.668 RESID 30 (A): ----- 0.100 ----- ----- ----- 0.595 RESID 31 (A): ----- 0.100 ----- ----- ----- 0.151 RESID 32 (N): ----- -0.094 ----- ----- ----- 0.485 RESID 33 (L): ----- 0.284 ----- ----- ----- -0.502 RESID 34 (T): ----- 0.099 ----- ----- ----- 0.358 RESID 35 (T): ----- 0.302 ----- ----- ----- 0.678 RESID 36 (G): ----- ----- ----- ----- ----- 0.399 RESID 37 (G): ----- ----- ----- ----- ----- -0.245 RESID 39 (A): ----- 0.329 ----- ----- ----- 0.024 RESID 40 (G): ----- ----- ----- ----- ----- -0.142 RESID 41 (W): ----- 0.266 ----- ----- ----- 0.969 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: 46 Average Difference: -0.130 +/- 0.282 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: 0.367 ppm Count: 39 Average Difference: -0.135 +/- 0.346 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.646 -0.052 RESID 3 (Y): HA 4.533 4.533 4.611 -0.078 RESID 3 (Y): H 8.284 8.284 8.323 -0.039 RESID 4 (G): H 6.958 6.958 7.929 -0.971 RESID 5 (N): HA 4.697 4.697 4.542 0.155 RESID 5 (N): H 8.348 8.348 8.390 -0.042 RESID 6 (G): H 8.358 8.358 7.806 0.552 RESID 7 (V): HA 4.425 4.425 3.935 0.490 RESID 7 (V): H 7.768 7.768 8.360 -0.592 RESID 8 (S): HA 4.929 4.929 5.335 -0.406 RESID 8 (S): H 8.548 8.548 8.004 0.544 RESID 9 (C): HA 5.407 5.407 4.885 0.522 RESID 9 (C): H 8.600 8.600 9.004 -0.404 RESID 10 (N): HA 4.825 4.825 4.713 0.112 RESID 10 (N): H 8.897 8.897 9.108 -0.211 RESID 11 (K): HA 4.210 4.210 4.487 -0.277 RESID 11 (K): H 8.172 8.172 8.250 -0.078 RESID 12 (K): HA 4.344 4.344 4.476 -0.132 RESID 12 (K): H 8.262 8.262 8.132 0.130 RESID 13 (G): H 7.960 7.960 8.154 -0.194 RESID 14 (C): HA 5.449 5.449 5.161 0.288 RESID 14 (C): H 8.296 8.296 8.288 0.008 RESID 15 (S): HA 4.628 4.628 3.940 0.688 RESID 15 (S): H 8.853 8.853 8.782 0.071 RESID 16 (V): HA 4.240 4.240 4.056 0.184 RESID 16 (V): H 7.987 7.987 7.189 0.798 RESID 17 (D): H 8.397 8.397 8.553 -0.156 RESID 18 (W): HA 4.488 4.488 4.408 0.080 RESID 18 (W): H 8.013 8.013 7.935 0.078 RESID 19 (G): H 8.325 8.325 8.091 0.234 RESID 20 (K): HA 4.263 4.263 4.422 -0.159 RESID 20 (K): H 7.700 7.700 7.886 -0.186 RESID 21 (A): HA 4.210 4.210 4.068 0.142 RESID 21 (A): H 7.992 7.992 8.413 -0.421 RESID 22 (I): HA 4.027 4.027 3.900 0.127 RESID 22 (I): H 7.972 7.972 8.462 -0.490 RESID 23 (G): H 7.914 7.914 7.957 -0.043 RESID 24 (I): HA 4.065 4.065 4.049 0.016 RESID 24 (I): H 7.760 7.760 7.386 0.374 RESID 25 (I): HA 3.995 3.995 3.751 0.244 RESID 25 (I): H 8.063 8.063 8.780 -0.717 RESID 26 (G): H 8.361 8.361 8.470 -0.109 RESID 27 (N): HA 4.677 4.677 4.674 0.003 RESID 27 (N): H 8.064 8.064 7.813 0.251 RESID 28 (N): HA 4.629 4.629 4.528 0.101 RESID 28 (N): H 8.289 8.289 7.862 0.427 RESID 29 (A): HA 4.215 4.215 4.318 -0.103 RESID 29 (A): H 8.348 8.348 7.753 0.595 RESID 30 (A): HA 4.184 4.184 4.010 0.174 RESID 30 (A): H 8.080 8.080 7.702 0.378 RESID 31 (A): HA 4.182 4.182 3.986 0.196 RESID 31 (A): H 7.967 7.967 7.886 0.081 RESID 32 (N): HA 4.607 4.607 4.730 -0.123 RESID 32 (N): H 8.058 8.058 7.898 0.160 RESID 33 (L): HA 4.322 4.322 4.312 0.010 RESID 33 (L): H 8.172 8.172 7.482 0.690 RESID 34 (T): HA 4.355 4.355 4.135 0.220 RESID 34 (T): H 7.990 7.990 8.718 -0.728 RESID 35 (T): HA 4.408 4.408 4.267 0.141 RESID 35 (T): H 7.830 7.830 7.503 0.327 RESID 36 (G): H 8.175 8.175 7.594 0.581 RESID 37 (G): H 8.322 8.322 8.190 0.132 RESID 39 (A): HA 4.321 4.321 4.465 -0.144 RESID 39 (A): H 8.130 8.130 8.373 -0.243 RESID 40 (G): H 8.156 8.156 8.668 -0.512 RESID 41 (W): HA 4.660 4.660 4.965 -0.305 RESID 41 (W): H 7.930 7.930 7.713 0.217 N HA C CA CB H RESID 3 (Y): ----- -0.078 ----- ----- ----- -0.039 RESID 4 (G): ----- ----- ----- ----- ----- -0.971 RESID 5 (N): ----- 0.155 ----- ----- ----- -0.042 RESID 6 (G): ----- ----- ----- ----- ----- 0.552 RESID 7 (V): ----- 0.490 ----- ----- ----- -0.592 RESID 8 (S): ----- -0.406 ----- ----- ----- 0.544 RESID 9 (C): ----- 0.522 ----- ----- ----- -0.404 RESID 10 (N): ----- 0.112 ----- ----- ----- -0.211 RESID 11 (K): ----- -0.277 ----- ----- ----- -0.078 RESID 12 (K): ----- -0.132 ----- ----- ----- 0.130 RESID 13 (G): ----- ----- ----- ----- ----- -0.194 RESID 14 (C): ----- 0.288 ----- ----- ----- 0.008 RESID 15 (S): ----- 0.688 ----- ----- ----- 0.071 RESID 16 (V): ----- 0.184 ----- ----- ----- 0.798 RESID 17 (D): ----- ----- ----- ----- ----- -0.156 RESID 18 (W): ----- 0.080 ----- ----- ----- 0.078 RESID 19 (G): ----- ----- ----- ----- ----- 0.234 RESID 20 (K): ----- -0.159 ----- ----- ----- -0.186 RESID 21 (A): ----- 0.142 ----- ----- ----- -0.421 RESID 22 (I): ----- 0.127 ----- ----- ----- -0.490 RESID 23 (G): ----- ----- ----- ----- ----- -0.043 RESID 24 (I): ----- 0.016 ----- ----- ----- 0.374 RESID 25 (I): ----- 0.244 ----- ----- ----- -0.717 RESID 26 (G): ----- ----- ----- ----- ----- -0.109 RESID 27 (N): ----- 0.003 ----- ----- ----- 0.251 RESID 28 (N): ----- 0.101 ----- ----- ----- 0.427 RESID 29 (A): ----- -0.103 ----- ----- ----- 0.595 RESID 30 (A): ----- 0.174 ----- ----- ----- 0.378 RESID 31 (A): ----- 0.196 ----- ----- ----- 0.081 RESID 32 (N): ----- -0.123 ----- ----- ----- 0.160 RESID 33 (L): ----- 0.010 ----- ----- ----- 0.690 RESID 34 (T): ----- 0.220 ----- ----- ----- -0.728 RESID 35 (T): ----- 0.141 ----- ----- ----- 0.327 RESID 36 (G): ----- ----- ----- ----- ----- 0.581 RESID 37 (G): ----- ----- ----- ----- ----- 0.132 RESID 39 (A): ----- -0.144 ----- ----- ----- -0.243 RESID 40 (G): ----- ----- ----- ----- ----- -0.512 RESID 41 (W): ----- -0.305 ----- ----- ----- 0.217 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.259 ppm Count: 46 Average Difference: -0.036 +/- 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: 0.412 ppm Count: 39 Average Difference: -0.011 +/- 0.417 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.320 0.274 RESID 3 (Y): HA 4.533 4.533 4.411 0.122 RESID 3 (Y): H 8.284 8.284 7.860 0.424 RESID 4 (G): H 6.958 6.958 7.424 -0.466 RESID 5 (N): HA 4.697 4.697 4.701 -0.004 RESID 5 (N): H 8.348 8.348 7.910 0.438 RESID 6 (G): H 8.358 8.358 8.153 0.205 RESID 7 (V): HA 4.425 4.425 3.994 0.431 RESID 7 (V): H 7.768 7.768 7.847 -0.079 RESID 8 (S): HA 4.929 4.929 4.545 0.384 RESID 8 (S): H 8.548 8.548 8.133 0.415 RESID 9 (C): HA 5.407 5.407 5.319 0.088 RESID 9 (C): H 8.600 8.600 8.523 0.077 RESID 10 (N): HA 4.825 4.825 4.810 0.015 RESID 10 (N): H 8.897 8.897 8.961 -0.064 RESID 11 (K): HA 4.210 4.210 4.399 -0.189 RESID 11 (K): H 8.172 8.172 7.984 0.188 RESID 12 (K): HA 4.344 4.344 4.187 0.157 RESID 12 (K): H 8.262 8.262 8.209 0.053 RESID 13 (G): H 7.960 7.960 7.835 0.125 RESID 14 (C): HA 5.449 5.449 5.566 -0.117 RESID 14 (C): H 8.296 8.296 8.361 -0.065 RESID 15 (S): HA 4.628 4.628 4.473 0.155 RESID 15 (S): H 8.853 8.853 8.712 0.141 RESID 16 (V): HA 4.240 4.240 3.697 0.543 RESID 16 (V): H 7.987 7.987 7.386 0.601 RESID 17 (D): H 8.397 8.397 8.413 -0.016 RESID 18 (W): HA 4.488 4.488 4.578 -0.090 RESID 18 (W): H 8.013 8.013 8.210 -0.197 RESID 19 (G): H 8.325 8.325 8.418 -0.093 RESID 20 (K): HA 4.263 4.263 4.614 -0.351 RESID 20 (K): H 7.700 7.700 7.792 -0.092 RESID 21 (A): HA 4.210 4.210 4.239 -0.029 RESID 21 (A): H 7.992 7.992 8.126 -0.134 RESID 22 (I): HA 4.027 4.027 3.874 0.153 RESID 22 (I): H 7.972 7.972 8.293 -0.321 RESID 23 (G): H 7.914 7.914 7.703 0.211 RESID 24 (I): HA 4.065 4.065 4.348 -0.283 RESID 24 (I): H 7.760 7.760 7.710 0.050 RESID 25 (I): HA 3.995 3.995 3.785 0.210 RESID 25 (I): H 8.063 8.063 8.103 -0.040 RESID 26 (G): H 8.361 8.361 8.772 -0.411 RESID 27 (N): HA 4.677 4.677 4.780 -0.103 RESID 27 (N): H 8.064 8.064 7.904 0.160 RESID 28 (N): HA 4.629 4.629 4.438 0.191 RESID 28 (N): H 8.289 8.289 7.899 0.390 RESID 29 (A): HA 4.215 4.215 4.110 0.105 RESID 29 (A): H 8.348 8.348 8.137 0.211 RESID 30 (A): HA 4.184 4.184 4.061 0.123 RESID 30 (A): H 8.080 8.080 7.726 0.354 RESID 31 (A): HA 4.182 4.182 3.965 0.217 RESID 31 (A): H 7.967 7.967 7.827 0.140 RESID 32 (N): HA 4.607 4.607 4.542 0.065 RESID 32 (N): H 8.058 8.058 7.523 0.535 RESID 33 (L): HA 4.322 4.322 4.024 0.298 RESID 33 (L): H 8.172 8.172 7.514 0.658 RESID 34 (T): HA 4.355 4.355 4.326 0.029 RESID 34 (T): H 7.990 7.990 7.607 0.383 RESID 35 (T): HA 4.408 4.408 4.020 0.388 RESID 35 (T): H 7.830 7.830 7.957 -0.127 RESID 36 (G): H 8.175 8.175 8.052 0.123 RESID 37 (G): H 8.322 8.322 8.550 -0.228 RESID 39 (A): HA 4.321 4.321 4.579 -0.258 RESID 39 (A): H 8.130 8.130 8.170 -0.040 RESID 40 (G): H 8.156 8.156 8.216 -0.060 RESID 41 (W): HA 4.660 4.660 4.178 0.482 RESID 41 (W): H 7.930 7.930 8.457 -0.527 N HA C CA CB H RESID 3 (Y): ----- 0.122 ----- ----- ----- 0.424 RESID 4 (G): ----- ----- ----- ----- ----- -0.466 RESID 5 (N): ----- -0.004 ----- ----- ----- 0.438 RESID 6 (G): ----- ----- ----- ----- ----- 0.205 RESID 7 (V): ----- 0.431 ----- ----- ----- -0.079 RESID 8 (S): ----- 0.384 ----- ----- ----- 0.415 RESID 9 (C): ----- 0.088 ----- ----- ----- 0.077 RESID 10 (N): ----- 0.015 ----- ----- ----- -0.064 RESID 11 (K): ----- -0.189 ----- ----- ----- 0.188 RESID 12 (K): ----- 0.157 ----- ----- ----- 0.053 RESID 13 (G): ----- ----- ----- ----- ----- 0.125 RESID 14 (C): ----- -0.117 ----- ----- ----- -0.065 RESID 15 (S): ----- 0.155 ----- ----- ----- 0.141 RESID 16 (V): ----- 0.543 ----- ----- ----- 0.601 RESID 17 (D): ----- ----- ----- ----- ----- -0.016 RESID 18 (W): ----- -0.090 ----- ----- ----- -0.197 RESID 19 (G): ----- ----- ----- ----- ----- -0.093 RESID 20 (K): ----- -0.351 ----- ----- ----- -0.092 RESID 21 (A): ----- -0.029 ----- ----- ----- -0.134 RESID 22 (I): ----- 0.153 ----- ----- ----- -0.321 RESID 23 (G): ----- ----- ----- ----- ----- 0.211 RESID 24 (I): ----- -0.283 ----- ----- ----- 0.050 RESID 25 (I): ----- 0.210 ----- ----- ----- -0.040 RESID 26 (G): ----- ----- ----- ----- ----- -0.411 RESID 27 (N): ----- -0.103 ----- ----- ----- 0.160 RESID 28 (N): ----- 0.191 ----- ----- ----- 0.390 RESID 29 (A): ----- 0.105 ----- ----- ----- 0.211 RESID 30 (A): ----- 0.123 ----- ----- ----- 0.354 RESID 31 (A): ----- 0.217 ----- ----- ----- 0.140 RESID 32 (N): ----- 0.065 ----- ----- ----- 0.535 RESID 33 (L): ----- 0.298 ----- ----- ----- 0.658 RESID 34 (T): ----- 0.029 ----- ----- ----- 0.383 RESID 35 (T): ----- 0.388 ----- ----- ----- -0.127 RESID 36 (G): ----- ----- ----- ----- ----- 0.123 RESID 37 (G): ----- ----- ----- ----- ----- -0.228 RESID 39 (A): ----- -0.258 ----- ----- ----- -0.040 RESID 40 (G): ----- ----- ----- ----- ----- -0.060 RESID 41 (W): ----- 0.482 ----- ----- ----- -0.527 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: 46 Average Difference: -0.066 +/- 0.256 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: 0.292 ppm Count: 39 Average Difference: -0.082 +/- 0.284 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): H 8.594 8.594 8.608 -0.014 RESID 3 (Y): HA 4.533 4.533 4.316 0.217 RESID 3 (Y): H 8.284 8.284 8.775 -0.491 RESID 4 (G): H 6.958 6.958 7.830 -0.872 RESID 5 (N): HA 4.697 4.697 4.526 0.171 RESID 5 (N): H 8.348 8.348 8.353 -0.005 RESID 6 (G): H 8.358 8.358 7.807 0.551 RESID 7 (V): HA 4.425 4.425 3.842 0.583 RESID 7 (V): H 7.768 7.768 7.782 -0.014 RESID 8 (S): HA 4.929 4.929 4.895 0.034 RESID 8 (S): H 8.548 8.548 8.204 0.344 RESID 9 (C): HA 5.407 5.407 5.164 0.243 RESID 9 (C): H 8.600 8.600 8.768 -0.168 RESID 10 (N): HA 4.825 4.825 4.653 0.172 RESID 10 (N): H 8.897 8.897 9.081 -0.184 RESID 11 (K): HA 4.210 4.210 4.571 -0.361 RESID 11 (K): H 8.172 8.172 7.951 0.221 RESID 12 (K): HA 4.344 4.344 4.429 -0.085 RESID 12 (K): H 8.262 8.262 7.987 0.276 RESID 13 (G): H 7.960 7.960 7.868 0.092 RESID 14 (C): HA 5.449 5.449 4.707 0.742 RESID 14 (C): H 8.296 8.296 8.573 -0.277 RESID 15 (S): HA 4.628 4.628 3.929 0.699 RESID 15 (S): H 8.853 8.853 8.823 0.030 RESID 16 (V): HA 4.240 4.240 4.029 0.211 RESID 16 (V): H 7.987 7.987 7.260 0.727 RESID 17 (D): H 8.397 8.397 8.421 -0.024 RESID 18 (W): HA 4.488 4.488 4.512 -0.024 RESID 18 (W): H 8.013 8.013 8.212 -0.199 RESID 19 (G): H 8.325 8.325 8.610 -0.285 RESID 20 (K): HA 4.263 4.263 4.297 -0.034 RESID 20 (K): H 7.700 7.700 7.959 -0.259 RESID 21 (A): HA 4.210 4.210 4.223 -0.013 RESID 21 (A): H 7.992 7.992 8.102 -0.110 RESID 22 (I): HA 4.027 4.027 3.981 0.046 RESID 22 (I): H 7.972 7.972 7.828 0.144 RESID 23 (G): H 7.914 7.914 8.748 -0.834 RESID 24 (I): HA 4.065 4.065 4.471 -0.406 RESID 24 (I): H 7.760 7.760 7.326 0.434 RESID 25 (I): HA 3.995 3.995 3.782 0.213 RESID 25 (I): H 8.063 8.063 7.753 0.310 RESID 26 (G): H 8.361 8.361 8.682 -0.321 RESID 27 (N): HA 4.677 4.677 4.360 0.317 RESID 27 (N): H 8.064 8.064 8.064 -0.000 RESID 28 (N): HA 4.629 4.629 4.430 0.199 RESID 28 (N): H 8.289 8.289 8.354 -0.065 RESID 29 (A): HA 4.215 4.215 4.220 -0.005 RESID 29 (A): H 8.348 8.348 7.603 0.745 RESID 30 (A): HA 4.184 4.184 3.970 0.214 RESID 30 (A): H 8.080 8.080 7.889 0.191 RESID 31 (A): HA 4.182 4.182 3.952 0.230 RESID 31 (A): H 7.967 7.967 7.792 0.175 RESID 32 (N): HA 4.607 4.607 4.624 -0.017 RESID 32 (N): H 8.058 8.058 7.971 0.087 RESID 33 (L): HA 4.322 4.322 4.164 0.158 RESID 33 (L): H 8.172 8.172 7.739 0.433 RESID 34 (T): HA 4.355 4.355 4.370 -0.015 RESID 34 (T): H 7.990 7.990 7.810 0.180 RESID 35 (T): HA 4.408 4.408 4.297 0.111 RESID 35 (T): H 7.830 7.830 7.555 0.275 RESID 36 (G): H 8.175 8.175 8.149 0.026 RESID 37 (G): H 8.322 8.322 7.755 0.567 RESID 39 (A): HA 4.321 4.321 4.661 -0.340 RESID 39 (A): H 8.130 8.130 7.882 0.248 RESID 40 (G): H 8.156 8.156 8.686 -0.530 RESID 41 (W): HA 4.660 4.660 4.577 0.083 RESID 41 (W): H 7.930 7.930 8.659 -0.729 N HA C CA CB H RESID 3 (Y): ----- 0.217 ----- ----- ----- -0.491 RESID 4 (G): ----- ----- ----- ----- ----- -0.872 RESID 5 (N): ----- 0.171 ----- ----- ----- -0.005 RESID 6 (G): ----- ----- ----- ----- ----- 0.551 RESID 7 (V): ----- 0.583 ----- ----- ----- -0.014 RESID 8 (S): ----- 0.034 ----- ----- ----- 0.344 RESID 9 (C): ----- 0.243 ----- ----- ----- -0.168 RESID 10 (N): ----- 0.172 ----- ----- ----- -0.184 RESID 11 (K): ----- -0.361 ----- ----- ----- 0.221 RESID 12 (K): ----- -0.085 ----- ----- ----- 0.276 RESID 13 (G): ----- ----- ----- ----- ----- 0.092 RESID 14 (C): ----- 0.742 ----- ----- ----- -0.277 RESID 15 (S): ----- 0.699 ----- ----- ----- 0.030 RESID 16 (V): ----- 0.211 ----- ----- ----- 0.727 RESID 17 (D): ----- ----- ----- ----- ----- -0.024 RESID 18 (W): ----- -0.024 ----- ----- ----- -0.199 RESID 19 (G): ----- ----- ----- ----- ----- -0.285 RESID 20 (K): ----- -0.034 ----- ----- ----- -0.259 RESID 21 (A): ----- -0.013 ----- ----- ----- -0.110 RESID 22 (I): ----- 0.046 ----- ----- ----- 0.144 RESID 23 (G): ----- ----- ----- ----- ----- -0.834 RESID 24 (I): ----- -0.406 ----- ----- ----- 0.434 RESID 25 (I): ----- 0.213 ----- ----- ----- 0.310 RESID 26 (G): ----- ----- ----- ----- ----- -0.321 RESID 27 (N): ----- 0.317 ----- ----- ----- -0.000 RESID 28 (N): ----- 0.199 ----- ----- ----- -0.065 RESID 29 (A): ----- -0.005 ----- ----- ----- 0.745 RESID 30 (A): ----- 0.214 ----- ----- ----- 0.191 RESID 31 (A): ----- 0.230 ----- ----- ----- 0.175 RESID 32 (N): ----- -0.017 ----- ----- ----- 0.087 RESID 33 (L): ----- 0.158 ----- ----- ----- 0.433 RESID 34 (T): ----- -0.015 ----- ----- ----- 0.180 RESID 35 (T): ----- 0.111 ----- ----- ----- 0.275 RESID 36 (G): ----- ----- ----- ----- ----- 0.026 RESID 37 (G): ----- ----- ----- ----- ----- 0.567 RESID 39 (A): ----- -0.340 ----- ----- ----- 0.248 RESID 40 (G): ----- ----- ----- ----- ----- -0.530 RESID 41 (W): ----- 0.083 ----- ----- ----- -0.729 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 46 Average Difference: -0.100 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 39 Average Difference: -0.017 +/- 0.385 ppm