For BMRB entry 17823: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 4.968 -0.537 RESID 2 (V): H 8.658 8.658 7.980 0.678 RESID 3 (L): HA 4.592 4.592 4.850 -0.258 RESID 3 (L): H 8.823 8.823 9.294 -0.471 RESID 4 (K): HA 3.989 3.989 4.186 -0.197 RESID 4 (K): H 8.943 8.943 8.759 0.184 RESID 5 (Y): HA 4.649 4.649 4.610 0.039 RESID 5 (Y): H 7.196 7.196 7.045 0.151 RESID 6 (C): HA 5.044 5.044 4.522 0.522 RESID 6 (C): H 9.152 9.152 8.757 0.395 RESID 7 (P): HA 4.524 4.524 4.601 -0.077 RESID 8 (K): HA 4.143 4.143 3.977 0.166 RESID 8 (K): H 8.703 8.703 8.630 0.073 RESID 9 (I): HA 4.341 4.341 3.984 0.357 RESID 9 (I): H 7.171 7.171 7.951 -0.780 RESID 10 (G): H 8.237 8.237 7.463 0.774 RESID 11 (Y): HA 4.767 4.767 4.958 -0.191 RESID 11 (Y): H 7.230 7.230 8.043 -0.813 RESID 12 (C): HA 5.897 5.897 5.391 0.506 RESID 12 (C): H 8.956 8.956 8.701 0.255 RESID 13 (S): HA 4.692 4.692 4.723 -0.031 RESID 14 (N): HA 4.757 4.757 4.536 0.221 RESID 14 (N): H 8.721 8.721 8.819 -0.098 RESID 15 (T): HA 4.111 4.111 3.516 0.595 RESID 15 (T): H 7.640 7.640 7.362 0.278 RESID 16 (C): HA 4.858 4.858 4.437 0.421 RESID 16 (C): H 4.379 4.379 6.468 -2.089 RESID 17 (S): HA 4.639 4.639 4.388 0.251 RESID 17 (S): H 8.375 8.375 9.138 -0.763 RESID 18 (K): HA 4.406 4.406 4.134 0.272 RESID 18 (K): H 8.794 8.794 8.833 -0.039 RESID 19 (T): HA 4.471 4.471 4.130 0.341 RESID 19 (T): H 8.057 8.057 8.217 -0.160 RESID 20 (Q): HA 4.577 4.577 4.552 0.025 RESID 20 (Q): H 7.264 7.264 7.742 -0.478 RESID 21 (I): HA 4.267 4.267 4.186 0.081 RESID 21 (I): H 9.161 9.161 8.126 1.035 RESID 22 (W): HA 4.894 4.894 4.572 0.322 RESID 22 (W): H 9.220 9.220 9.027 0.193 RESID 23 (A): HA 4.857 4.857 4.281 0.576 RESID 23 (A): H 8.124 8.124 8.315 -0.191 RESID 24 (T): HA 4.686 4.686 4.272 0.414 RESID 24 (T): H 8.577 8.577 8.343 0.234 RESID 25 (S): HA 5.093 5.093 4.854 0.239 RESID 25 (S): H 9.536 9.536 8.383 1.153 RESID 26 (H): HA 4.497 4.497 4.205 0.292 RESID 26 (H): H 7.845 7.845 9.141 -1.296 RESID 28 (C): HA 5.139 5.139 4.778 0.361 RESID 28 (C): H 7.329 7.329 7.357 -0.028 RESID 29 (K): HA 4.061 4.061 4.109 -0.048 RESID 29 (K): H 9.020 9.020 8.507 0.513 RESID 30 (M): HA 4.501 4.501 4.595 -0.094 RESID 31 (Y): HA 5.115 5.115 4.486 0.629 RESID 31 (Y): H 7.863 7.863 8.180 -0.317 RESID 32 (C): HA 4.880 4.880 4.644 0.236 RESID 32 (C): H 8.876 8.876 8.680 0.196 RESID 33 (C): HA 4.890 4.890 4.643 0.247 RESID 33 (C): H 8.657 8.657 8.926 -0.269 RESID 34 (L): HA 4.703 4.703 4.454 0.249 RESID 34 (L): H 8.783 8.783 7.952 0.831 RESID 35 (P): HA 4.621 4.621 4.334 0.287 RESID 36 (A): HA 4.172 4.172 4.024 0.148 RESID 36 (A): H 8.623 8.623 8.773 -0.150 RESID 37 (S): HA 4.281 4.281 4.330 -0.049 RESID 37 (S): H 7.771 7.771 7.933 -0.162 RESID 38 (W): HA 4.217 4.217 4.454 -0.237 RESID 38 (W): H 8.073 8.073 7.907 0.166 RESID 39 (K): HA 4.059 4.059 4.199 -0.140 RESID 39 (K): H 7.190 7.190 7.846 -0.656 RESID 40 (W): HA 4.202 4.202 3.417 0.784 RESID 40 (W): H 7.669 7.669 8.064 -0.395 N HA C CA CB H RESID 3 (L): ----- -0.258 ----- ----- ----- -0.471 RESID 4 (K): ----- -0.197 ----- ----- ----- 0.184 RESID 5 (Y): ----- 0.039 ----- ----- ----- 0.151 RESID 6 (C): ----- 0.522 ----- ----- ----- 0.395 RESID 7 (P): ----- -0.077 ----- ----- ----- ----- RESID 8 (K): ----- 0.166 ----- ----- ----- 0.073 RESID 9 (I): ----- 0.357 ----- ----- ----- -0.780 RESID 10 (G): ----- ----- ----- ----- ----- 0.774 RESID 11 (Y): ----- -0.191 ----- ----- ----- -0.813 RESID 12 (C): ----- 0.506 ----- ----- ----- 0.255 RESID 13 (S): ----- -0.031 ----- ----- ----- ----- RESID 14 (N): ----- 0.221 ----- ----- ----- -0.098 RESID 15 (T): ----- 0.595 ----- ----- ----- 0.278 RESID 16 (C): ----- 0.421 ----- ----- ----- -2.089 RESID 17 (S): ----- 0.251 ----- ----- ----- -0.763 RESID 18 (K): ----- 0.272 ----- ----- ----- -0.039 RESID 19 (T): ----- 0.341 ----- ----- ----- -0.160 RESID 20 (Q): ----- 0.025 ----- ----- ----- -0.478 RESID 21 (I): ----- 0.081 ----- ----- ----- 1.035 RESID 22 (W): ----- 0.322 ----- ----- ----- 0.193 RESID 23 (A): ----- 0.576 ----- ----- ----- -0.191 RESID 24 (T): ----- 0.414 ----- ----- ----- 0.234 RESID 25 (S): ----- 0.239 ----- ----- ----- 1.153 RESID 26 (H): ----- 0.292 ----- ----- ----- -1.296 RESID 28 (C): ----- 0.361 ----- ----- ----- -0.028 RESID 29 (K): ----- -0.048 ----- ----- ----- 0.513 RESID 30 (M): ----- -0.094 ----- ----- ----- ----- RESID 31 (Y): ----- 0.629 ----- ----- ----- -0.317 RESID 32 (C): ----- 0.236 ----- ----- ----- 0.196 RESID 33 (C): ----- 0.247 ----- ----- ----- -0.269 RESID 34 (L): ----- 0.249 ----- ----- ----- 0.831 RESID 35 (P): ----- 0.287 ----- ----- ----- ----- RESID 36 (A): ----- 0.148 ----- ----- ----- -0.150 RESID 37 (S): ----- -0.049 ----- ----- ----- -0.162 RESID 38 (W): ----- -0.237 ----- ----- ----- 0.166 RESID 39 (K): ----- -0.140 ----- ----- ----- -0.656 RESID 40 (W): ----- 0.784 ----- ----- ----- -0.395 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.360 ppm Count: 41 Average Difference: -0.159 +/- 0.327 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: 0.645 ppm Count: 34 Average Difference: 0.060 +/- 0.652 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 4.972 -0.541 RESID 2 (V): H 8.658 8.658 8.026 0.632 RESID 3 (L): HA 4.592 4.592 4.881 -0.289 RESID 3 (L): H 8.823 8.823 8.565 0.258 RESID 4 (K): HA 3.989 3.989 4.423 -0.434 RESID 4 (K): H 8.943 8.943 8.773 0.170 RESID 5 (Y): HA 4.649 4.649 4.671 -0.022 RESID 5 (Y): H 7.196 7.196 7.175 0.021 RESID 6 (C): HA 5.044 5.044 4.480 0.564 RESID 6 (C): H 9.152 9.152 8.600 0.552 RESID 7 (P): HA 4.524 4.524 4.626 -0.102 RESID 8 (K): HA 4.143 4.143 3.883 0.260 RESID 8 (K): H 8.703 8.703 8.570 0.133 RESID 9 (I): HA 4.341 4.341 3.853 0.488 RESID 9 (I): H 7.171 7.171 7.638 -0.467 RESID 10 (G): H 8.237 8.237 7.237 1.000 RESID 11 (Y): HA 4.767 4.767 4.711 0.056 RESID 11 (Y): H 7.230 7.230 8.382 -1.152 RESID 12 (C): HA 5.897 5.897 5.464 0.433 RESID 12 (C): H 8.956 8.956 8.477 0.479 RESID 13 (S): HA 4.692 4.692 4.692 -0.000 RESID 14 (N): HA 4.757 4.757 4.487 0.270 RESID 14 (N): H 8.721 8.721 8.764 -0.043 RESID 15 (T): HA 4.111 4.111 3.466 0.645 RESID 15 (T): H 7.640 7.640 7.441 0.199 RESID 16 (C): HA 4.858 4.858 4.137 0.721 RESID 16 (C): H 4.379 4.379 6.110 -1.731 RESID 17 (S): HA 4.639 4.639 4.317 0.322 RESID 17 (S): H 8.375 8.375 8.471 -0.096 RESID 18 (K): HA 4.406 4.406 4.179 0.227 RESID 18 (K): H 8.794 8.794 8.958 -0.164 RESID 19 (T): HA 4.471 4.471 4.179 0.292 RESID 19 (T): H 8.057 8.057 7.953 0.104 RESID 20 (Q): HA 4.577 4.577 4.624 -0.047 RESID 20 (Q): H 7.264 7.264 7.678 -0.414 RESID 21 (I): HA 4.267 4.267 4.162 0.105 RESID 21 (I): H 9.161 9.161 8.728 0.433 RESID 22 (W): HA 4.894 4.894 4.574 0.320 RESID 22 (W): H 9.220 9.220 8.961 0.259 RESID 23 (A): HA 4.857 4.857 4.514 0.343 RESID 23 (A): H 8.124 8.124 8.117 0.007 RESID 24 (T): HA 4.686 4.686 4.255 0.431 RESID 24 (T): H 8.577 8.577 8.371 0.206 RESID 25 (S): HA 5.093 5.093 4.567 0.526 RESID 25 (S): H 9.536 9.536 8.640 0.896 RESID 26 (H): HA 4.497 4.497 4.502 -0.005 RESID 26 (H): H 7.845 7.845 9.064 -1.219 RESID 28 (C): HA 5.139 5.139 4.830 0.309 RESID 28 (C): H 7.329 7.329 7.575 -0.246 RESID 29 (K): HA 4.061 4.061 4.075 -0.014 RESID 29 (K): H 9.020 9.020 8.534 0.486 RESID 30 (M): HA 4.501 4.501 4.612 -0.111 RESID 31 (Y): HA 5.115 5.115 4.433 0.682 RESID 31 (Y): H 7.863 7.863 8.253 -0.390 RESID 32 (C): HA 4.880 4.880 4.674 0.206 RESID 32 (C): H 8.876 8.876 8.647 0.229 RESID 33 (C): HA 4.890 4.890 5.263 -0.373 RESID 33 (C): H 8.657 8.657 8.920 -0.263 RESID 34 (L): HA 4.703 4.703 4.636 0.067 RESID 34 (L): H 8.783 8.783 7.964 0.819 RESID 35 (P): HA 4.621 4.621 4.398 0.223 RESID 36 (A): HA 4.172 4.172 4.072 0.100 RESID 36 (A): H 8.623 8.623 8.406 0.217 RESID 37 (S): HA 4.281 4.281 4.372 -0.091 RESID 37 (S): H 7.771 7.771 7.946 -0.175 RESID 38 (W): HA 4.217 4.217 4.461 -0.244 RESID 38 (W): H 8.073 8.073 7.774 0.299 RESID 39 (K): HA 4.059 4.059 4.074 -0.015 RESID 39 (K): H 7.190 7.190 8.133 -0.943 RESID 40 (W): HA 4.202 4.202 3.764 0.438 RESID 40 (W): H 7.669 7.669 8.258 -0.589 N HA C CA CB H RESID 3 (L): ----- -0.289 ----- ----- ----- 0.258 RESID 4 (K): ----- -0.434 ----- ----- ----- 0.170 RESID 5 (Y): ----- -0.022 ----- ----- ----- 0.021 RESID 6 (C): ----- 0.564 ----- ----- ----- 0.552 RESID 7 (P): ----- -0.102 ----- ----- ----- ----- RESID 8 (K): ----- 0.260 ----- ----- ----- 0.133 RESID 9 (I): ----- 0.488 ----- ----- ----- -0.467 RESID 10 (G): ----- ----- ----- ----- ----- 1.000 RESID 11 (Y): ----- 0.056 ----- ----- ----- -1.152 RESID 12 (C): ----- 0.433 ----- ----- ----- 0.479 RESID 13 (S): ----- -0.000 ----- ----- ----- ----- RESID 14 (N): ----- 0.270 ----- ----- ----- -0.043 RESID 15 (T): ----- 0.645 ----- ----- ----- 0.199 RESID 16 (C): ----- 0.721 ----- ----- ----- -1.731 RESID 17 (S): ----- 0.322 ----- ----- ----- -0.096 RESID 18 (K): ----- 0.227 ----- ----- ----- -0.164 RESID 19 (T): ----- 0.292 ----- ----- ----- 0.104 RESID 20 (Q): ----- -0.047 ----- ----- ----- -0.414 RESID 21 (I): ----- 0.105 ----- ----- ----- 0.433 RESID 22 (W): ----- 0.320 ----- ----- ----- 0.259 RESID 23 (A): ----- 0.343 ----- ----- ----- 0.007 RESID 24 (T): ----- 0.431 ----- ----- ----- 0.206 RESID 25 (S): ----- 0.526 ----- ----- ----- 0.896 RESID 26 (H): ----- -0.005 ----- ----- ----- -1.219 RESID 28 (C): ----- 0.309 ----- ----- ----- -0.246 RESID 29 (K): ----- -0.014 ----- ----- ----- 0.486 RESID 30 (M): ----- -0.111 ----- ----- ----- ----- RESID 31 (Y): ----- 0.682 ----- ----- ----- -0.390 RESID 32 (C): ----- 0.206 ----- ----- ----- 0.229 RESID 33 (C): ----- -0.373 ----- ----- ----- -0.263 RESID 34 (L): ----- 0.067 ----- ----- ----- 0.819 RESID 35 (P): ----- 0.223 ----- ----- ----- ----- RESID 36 (A): ----- 0.100 ----- ----- ----- 0.217 RESID 37 (S): ----- -0.091 ----- ----- ----- -0.175 RESID 38 (W): ----- -0.244 ----- ----- ----- 0.299 RESID 39 (K): ----- -0.015 ----- ----- ----- -0.943 RESID 40 (W): ----- 0.438 ----- ----- ----- -0.589 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 41 Average Difference: -0.132 +/- 0.346 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: 0.596 ppm Count: 34 Average Difference: 0.014 +/- 0.605 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 5.222 -0.791 RESID 2 (V): H 8.658 8.658 8.138 0.520 RESID 3 (L): HA 4.592 4.592 4.829 -0.237 RESID 3 (L): H 8.823 8.823 9.139 -0.316 RESID 4 (K): HA 3.989 3.989 4.138 -0.149 RESID 4 (K): H 8.943 8.943 8.865 0.078 RESID 5 (Y): HA 4.649 4.649 4.717 -0.068 RESID 5 (Y): H 7.196 7.196 7.042 0.154 RESID 6 (C): HA 5.044 5.044 4.595 0.449 RESID 6 (C): H 9.152 9.152 8.892 0.260 RESID 7 (P): HA 4.524 4.524 4.460 0.064 RESID 8 (K): HA 4.143 4.143 3.892 0.251 RESID 8 (K): H 8.703 8.703 8.600 0.103 RESID 9 (I): HA 4.341 4.341 3.776 0.565 RESID 9 (I): H 7.171 7.171 7.707 -0.536 RESID 10 (G): H 8.237 8.237 7.357 0.880 RESID 11 (Y): HA 4.767 4.767 4.809 -0.042 RESID 11 (Y): H 7.230 7.230 7.994 -0.764 RESID 12 (C): HA 5.897 5.897 5.543 0.354 RESID 12 (C): H 8.956 8.956 8.891 0.065 RESID 13 (S): HA 4.692 4.692 4.759 -0.067 RESID 14 (N): HA 4.757 4.757 4.679 0.078 RESID 14 (N): H 8.721 8.721 8.680 0.041 RESID 15 (T): HA 4.111 4.111 3.743 0.368 RESID 15 (T): H 7.640 7.640 7.265 0.375 RESID 16 (C): HA 4.858 4.858 4.350 0.508 RESID 16 (C): H 4.379 4.379 6.296 -1.917 RESID 17 (S): HA 4.639 4.639 4.239 0.400 RESID 17 (S): H 8.375 8.375 8.600 -0.225 RESID 18 (K): HA 4.406 4.406 4.221 0.185 RESID 18 (K): H 8.794 8.794 8.780 0.014 RESID 19 (T): HA 4.471 4.471 4.333 0.138 RESID 19 (T): H 8.057 8.057 8.093 -0.036 RESID 20 (Q): HA 4.577 4.577 5.006 -0.429 RESID 20 (Q): H 7.264 7.264 7.327 -0.063 RESID 21 (I): HA 4.267 4.267 4.229 0.038 RESID 21 (I): H 9.161 9.161 8.755 0.406 RESID 22 (W): HA 4.894 4.894 4.588 0.306 RESID 22 (W): H 9.220 9.220 8.942 0.278 RESID 23 (A): HA 4.857 4.857 4.320 0.537 RESID 23 (A): H 8.124 8.124 8.011 0.113 RESID 24 (T): HA 4.686 4.686 4.396 0.290 RESID 24 (T): H 8.577 8.577 8.392 0.185 RESID 25 (S): HA 5.093 5.093 5.028 0.065 RESID 25 (S): H 9.536 9.536 8.545 0.991 RESID 26 (H): HA 4.497 4.497 4.294 0.203 RESID 26 (H): H 7.845 7.845 9.133 -1.288 RESID 28 (C): HA 5.139 5.139 4.555 0.584 RESID 28 (C): H 7.329 7.329 7.152 0.176 RESID 29 (K): HA 4.061 4.061 4.033 0.028 RESID 29 (K): H 9.020 9.020 8.393 0.627 RESID 30 (M): HA 4.501 4.501 4.333 0.168 RESID 31 (Y): HA 5.115 5.115 4.628 0.487 RESID 31 (Y): H 7.863 7.863 8.163 -0.300 RESID 32 (C): HA 4.880 4.880 4.816 0.064 RESID 32 (C): H 8.876 8.876 8.867 0.009 RESID 33 (C): HA 4.890 4.890 4.882 0.008 RESID 33 (C): H 8.657 8.657 8.725 -0.068 RESID 34 (L): HA 4.703 4.703 4.693 0.010 RESID 34 (L): H 8.783 8.783 8.017 0.766 RESID 35 (P): HA 4.621 4.621 4.624 -0.003 RESID 36 (A): HA 4.172 4.172 4.052 0.120 RESID 36 (A): H 8.623 8.623 8.117 0.506 RESID 37 (S): HA 4.281 4.281 4.332 -0.051 RESID 37 (S): H 7.771 7.771 8.009 -0.238 RESID 38 (W): HA 4.217 4.217 4.451 -0.234 RESID 38 (W): H 8.073 8.073 7.712 0.361 RESID 39 (K): HA 4.059 4.059 4.117 -0.058 RESID 39 (K): H 7.190 7.190 7.979 -0.789 RESID 40 (W): HA 4.202 4.202 3.633 0.569 RESID 40 (W): H 7.669 7.669 8.082 -0.413 N HA C CA CB H RESID 3 (L): ----- -0.237 ----- ----- ----- -0.316 RESID 4 (K): ----- -0.149 ----- ----- ----- 0.078 RESID 5 (Y): ----- -0.068 ----- ----- ----- 0.154 RESID 6 (C): ----- 0.449 ----- ----- ----- 0.260 RESID 7 (P): ----- 0.064 ----- ----- ----- ----- RESID 8 (K): ----- 0.251 ----- ----- ----- 0.103 RESID 9 (I): ----- 0.565 ----- ----- ----- -0.536 RESID 10 (G): ----- ----- ----- ----- ----- 0.880 RESID 11 (Y): ----- -0.042 ----- ----- ----- -0.764 RESID 12 (C): ----- 0.354 ----- ----- ----- 0.065 RESID 13 (S): ----- -0.067 ----- ----- ----- ----- RESID 14 (N): ----- 0.078 ----- ----- ----- 0.041 RESID 15 (T): ----- 0.368 ----- ----- ----- 0.375 RESID 16 (C): ----- 0.508 ----- ----- ----- -1.917 RESID 17 (S): ----- 0.400 ----- ----- ----- -0.225 RESID 18 (K): ----- 0.185 ----- ----- ----- 0.014 RESID 19 (T): ----- 0.138 ----- ----- ----- -0.036 RESID 20 (Q): ----- -0.429 ----- ----- ----- -0.063 RESID 21 (I): ----- 0.038 ----- ----- ----- 0.406 RESID 22 (W): ----- 0.306 ----- ----- ----- 0.278 RESID 23 (A): ----- 0.537 ----- ----- ----- 0.113 RESID 24 (T): ----- 0.290 ----- ----- ----- 0.185 RESID 25 (S): ----- 0.065 ----- ----- ----- 0.991 RESID 26 (H): ----- 0.203 ----- ----- ----- -1.288 RESID 28 (C): ----- 0.584 ----- ----- ----- 0.176 RESID 29 (K): ----- 0.028 ----- ----- ----- 0.627 RESID 30 (M): ----- 0.168 ----- ----- ----- ----- RESID 31 (Y): ----- 0.487 ----- ----- ----- -0.300 RESID 32 (C): ----- 0.064 ----- ----- ----- 0.009 RESID 33 (C): ----- 0.008 ----- ----- ----- -0.068 RESID 34 (L): ----- 0.010 ----- ----- ----- 0.766 RESID 35 (P): ----- -0.003 ----- ----- ----- ----- RESID 36 (A): ----- 0.120 ----- ----- ----- 0.506 RESID 37 (S): ----- -0.051 ----- ----- ----- -0.238 RESID 38 (W): ----- -0.234 ----- ----- ----- 0.361 RESID 39 (K): ----- -0.058 ----- ----- ----- -0.789 RESID 40 (W): ----- 0.569 ----- ----- ----- -0.413 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.339 ppm Count: 41 Average Difference: -0.119 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 34 Average Difference: 0.001 +/- 0.585 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 4.681 -0.250 RESID 2 (V): H 8.658 8.658 8.061 0.597 RESID 3 (L): HA 4.592 4.592 4.919 -0.327 RESID 3 (L): H 8.823 8.823 8.896 -0.073 RESID 4 (K): HA 3.989 3.989 4.127 -0.138 RESID 4 (K): H 8.943 8.943 8.656 0.287 RESID 5 (Y): HA 4.649 4.649 4.668 -0.019 RESID 5 (Y): H 7.196 7.196 6.869 0.327 RESID 6 (C): HA 5.044 5.044 4.632 0.412 RESID 6 (C): H 9.152 9.152 8.715 0.437 RESID 7 (P): HA 4.524 4.524 4.506 0.018 RESID 8 (K): HA 4.143 4.143 3.908 0.235 RESID 8 (K): H 8.703 8.703 8.602 0.101 RESID 9 (I): HA 4.341 4.341 3.848 0.493 RESID 9 (I): H 7.171 7.171 7.656 -0.485 RESID 10 (G): H 8.237 8.237 7.350 0.887 RESID 11 (Y): HA 4.767 4.767 4.851 -0.084 RESID 11 (Y): H 7.230 7.230 7.884 -0.654 RESID 12 (C): HA 5.897 5.897 5.308 0.589 RESID 12 (C): H 8.956 8.956 8.721 0.235 RESID 13 (S): HA 4.692 4.692 4.742 -0.050 RESID 14 (N): HA 4.757 4.757 4.516 0.241 RESID 14 (N): H 8.721 8.721 8.738 -0.017 RESID 15 (T): HA 4.111 4.111 3.446 0.665 RESID 15 (T): H 7.640 7.640 7.272 0.368 RESID 16 (C): HA 4.858 4.858 4.230 0.628 RESID 16 (C): H 4.379 4.379 5.929 -1.550 RESID 17 (S): HA 4.639 4.639 4.328 0.311 RESID 17 (S): H 8.375 8.375 8.403 -0.028 RESID 18 (K): HA 4.406 4.406 4.159 0.247 RESID 18 (K): H 8.794 8.794 8.793 0.001 RESID 19 (T): HA 4.471 4.471 4.311 0.160 RESID 19 (T): H 8.057 8.057 8.075 -0.018 RESID 20 (Q): HA 4.577 4.577 4.903 -0.326 RESID 20 (Q): H 7.264 7.264 7.315 -0.051 RESID 21 (I): HA 4.267 4.267 4.243 0.024 RESID 21 (I): H 9.161 9.161 8.818 0.343 RESID 22 (W): HA 4.894 4.894 4.633 0.261 RESID 22 (W): H 9.220 9.220 9.069 0.151 RESID 23 (A): HA 4.857 4.857 4.369 0.488 RESID 23 (A): H 8.124 8.124 8.217 -0.093 RESID 24 (T): HA 4.686 4.686 4.391 0.295 RESID 24 (T): H 8.577 8.577 8.444 0.133 RESID 25 (S): HA 5.093 5.093 4.963 0.130 RESID 25 (S): H 9.536 9.536 8.721 0.815 RESID 26 (H): HA 4.497 4.497 4.507 -0.010 RESID 26 (H): H 7.845 7.845 9.114 -1.269 RESID 28 (C): HA 5.139 5.139 4.855 0.284 RESID 28 (C): H 7.329 7.329 7.677 -0.348 RESID 29 (K): HA 4.061 4.061 4.038 0.023 RESID 29 (K): H 9.020 9.020 8.460 0.560 RESID 30 (M): HA 4.501 4.501 4.367 0.134 RESID 31 (Y): HA 5.115 5.115 4.440 0.675 RESID 31 (Y): H 7.863 7.863 8.244 -0.381 RESID 32 (C): HA 4.880 4.880 4.701 0.179 RESID 32 (C): H 8.876 8.876 8.988 -0.112 RESID 33 (C): HA 4.890 4.890 5.505 -0.615 RESID 33 (C): H 8.657 8.657 8.847 -0.190 RESID 34 (L): HA 4.703 4.703 4.534 0.169 RESID 34 (L): H 8.783 8.783 8.070 0.713 RESID 35 (P): HA 4.621 4.621 4.477 0.144 RESID 36 (A): HA 4.172 4.172 4.097 0.075 RESID 36 (A): H 8.623 8.623 8.256 0.367 RESID 37 (S): HA 4.281 4.281 4.360 -0.079 RESID 37 (S): H 7.771 7.771 8.177 -0.406 RESID 38 (W): HA 4.217 4.217 4.424 -0.207 RESID 38 (W): H 8.073 8.073 7.845 0.228 RESID 39 (K): HA 4.059 4.059 4.185 -0.126 RESID 39 (K): H 7.190 7.190 7.990 -0.800 RESID 40 (W): HA 4.202 4.202 3.886 0.316 RESID 40 (W): H 7.669 7.669 8.460 -0.791 N HA C CA CB H RESID 3 (L): ----- -0.327 ----- ----- ----- -0.073 RESID 4 (K): ----- -0.138 ----- ----- ----- 0.287 RESID 5 (Y): ----- -0.019 ----- ----- ----- 0.327 RESID 6 (C): ----- 0.412 ----- ----- ----- 0.437 RESID 7 (P): ----- 0.018 ----- ----- ----- ----- RESID 8 (K): ----- 0.235 ----- ----- ----- 0.101 RESID 9 (I): ----- 0.493 ----- ----- ----- -0.485 RESID 10 (G): ----- ----- ----- ----- ----- 0.887 RESID 11 (Y): ----- -0.084 ----- ----- ----- -0.654 RESID 12 (C): ----- 0.589 ----- ----- ----- 0.235 RESID 13 (S): ----- -0.050 ----- ----- ----- ----- RESID 14 (N): ----- 0.241 ----- ----- ----- -0.017 RESID 15 (T): ----- 0.665 ----- ----- ----- 0.368 RESID 16 (C): ----- 0.628 ----- ----- ----- -1.550 RESID 17 (S): ----- 0.311 ----- ----- ----- -0.028 RESID 18 (K): ----- 0.247 ----- ----- ----- 0.001 RESID 19 (T): ----- 0.160 ----- ----- ----- -0.018 RESID 20 (Q): ----- -0.326 ----- ----- ----- -0.051 RESID 21 (I): ----- 0.024 ----- ----- ----- 0.343 RESID 22 (W): ----- 0.261 ----- ----- ----- 0.151 RESID 23 (A): ----- 0.488 ----- ----- ----- -0.093 RESID 24 (T): ----- 0.295 ----- ----- ----- 0.133 RESID 25 (S): ----- 0.130 ----- ----- ----- 0.815 RESID 26 (H): ----- -0.010 ----- ----- ----- -1.269 RESID 28 (C): ----- 0.284 ----- ----- ----- -0.348 RESID 29 (K): ----- 0.023 ----- ----- ----- 0.560 RESID 30 (M): ----- 0.134 ----- ----- ----- ----- RESID 31 (Y): ----- 0.675 ----- ----- ----- -0.381 RESID 32 (C): ----- 0.179 ----- ----- ----- -0.112 RESID 33 (C): ----- -0.615 ----- ----- ----- -0.190 RESID 34 (L): ----- 0.169 ----- ----- ----- 0.713 RESID 35 (P): ----- 0.144 ----- ----- ----- ----- RESID 36 (A): ----- 0.075 ----- ----- ----- 0.367 RESID 37 (S): ----- -0.079 ----- ----- ----- -0.406 RESID 38 (W): ----- -0.207 ----- ----- ----- 0.228 RESID 39 (K): ----- -0.126 ----- ----- ----- -0.800 RESID 40 (W): ----- 0.316 ----- ----- ----- -0.791 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 41 Average Difference: -0.135 +/- 0.333 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 34 Average Difference: 0.021 +/- 0.550 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 4.895 -0.464 RESID 2 (V): H 8.658 8.658 7.968 0.690 RESID 3 (L): HA 4.592 4.592 4.842 -0.250 RESID 3 (L): H 8.823 8.823 9.207 -0.384 RESID 4 (K): HA 3.989 3.989 4.239 -0.250 RESID 4 (K): H 8.943 8.943 8.884 0.059 RESID 5 (Y): HA 4.649 4.649 4.626 0.023 RESID 5 (Y): H 7.196 7.196 7.160 0.036 RESID 6 (C): HA 5.044 5.044 4.584 0.460 RESID 6 (C): H 9.152 9.152 8.779 0.373 RESID 7 (P): HA 4.524 4.524 4.570 -0.046 RESID 8 (K): HA 4.143 4.143 3.869 0.274 RESID 8 (K): H 8.703 8.703 8.566 0.137 RESID 9 (I): HA 4.341 4.341 3.726 0.615 RESID 9 (I): H 7.171 7.171 7.741 -0.570 RESID 10 (G): H 8.237 8.237 7.349 0.888 RESID 11 (Y): HA 4.767 4.767 4.578 0.189 RESID 11 (Y): H 7.230 7.230 8.770 -1.540 RESID 12 (C): HA 5.897 5.897 5.314 0.583 RESID 12 (C): H 8.956 8.956 8.711 0.245 RESID 13 (S): HA 4.692 4.692 4.702 -0.010 RESID 14 (N): HA 4.757 4.757 4.577 0.180 RESID 14 (N): H 8.721 8.721 8.784 -0.063 RESID 15 (T): HA 4.111 4.111 3.386 0.725 RESID 15 (T): H 7.640 7.640 7.508 0.132 RESID 16 (C): HA 4.858 4.858 4.543 0.315 RESID 16 (C): H 4.379 4.379 6.758 -2.379 RESID 17 (S): HA 4.639 4.639 4.380 0.259 RESID 17 (S): H 8.375 8.375 8.423 -0.048 RESID 18 (K): HA 4.406 4.406 4.094 0.312 RESID 18 (K): H 8.794 8.794 8.839 -0.045 RESID 19 (T): HA 4.471 4.471 4.103 0.368 RESID 19 (T): H 8.057 8.057 7.794 0.263 RESID 20 (Q): HA 4.577 4.577 4.516 0.061 RESID 20 (Q): H 7.264 7.264 7.708 -0.444 RESID 21 (I): HA 4.267 4.267 4.116 0.151 RESID 21 (I): H 9.161 9.161 8.727 0.433 RESID 22 (W): HA 4.894 4.894 4.660 0.234 RESID 22 (W): H 9.220 9.220 8.786 0.434 RESID 23 (A): HA 4.857 4.857 4.503 0.354 RESID 23 (A): H 8.124 8.124 8.274 -0.150 RESID 24 (T): HA 4.686 4.686 4.333 0.353 RESID 24 (T): H 8.577 8.577 8.207 0.370 RESID 25 (S): HA 5.093 5.093 4.961 0.132 RESID 25 (S): H 9.536 9.536 8.722 0.814 RESID 26 (H): HA 4.497 4.497 4.444 0.053 RESID 26 (H): H 7.845 7.845 9.227 -1.382 RESID 28 (C): HA 5.139 5.139 4.648 0.491 RESID 28 (C): H 7.329 7.329 8.052 -0.723 RESID 29 (K): HA 4.061 4.061 3.986 0.075 RESID 29 (K): H 9.020 9.020 8.643 0.377 RESID 30 (M): HA 4.501 4.501 4.416 0.085 RESID 31 (Y): HA 5.115 5.115 4.504 0.611 RESID 31 (Y): H 7.863 7.863 8.219 -0.356 RESID 32 (C): HA 4.880 4.880 5.204 -0.324 RESID 32 (C): H 8.876 8.876 8.384 0.492 RESID 33 (C): HA 4.890 4.890 5.385 -0.495 RESID 33 (C): H 8.657 8.657 8.600 0.057 RESID 34 (L): HA 4.703 4.703 4.831 -0.128 RESID 34 (L): H 8.783 8.783 7.987 0.796 RESID 35 (P): HA 4.621 4.621 4.342 0.279 RESID 36 (A): HA 4.172 4.172 4.066 0.106 RESID 36 (A): H 8.623 8.623 8.243 0.380 RESID 37 (S): HA 4.281 4.281 4.361 -0.080 RESID 37 (S): H 7.771 7.771 7.916 -0.145 RESID 38 (W): HA 4.217 4.217 4.454 -0.237 RESID 38 (W): H 8.073 8.073 7.808 0.265 RESID 39 (K): HA 4.059 4.059 4.142 -0.083 RESID 39 (K): H 7.190 7.190 7.958 -0.768 RESID 40 (W): HA 4.202 4.202 3.595 0.607 RESID 40 (W): H 7.669 7.669 8.085 -0.416 N HA C CA CB H RESID 3 (L): ----- -0.250 ----- ----- ----- -0.384 RESID 4 (K): ----- -0.250 ----- ----- ----- 0.059 RESID 5 (Y): ----- 0.023 ----- ----- ----- 0.036 RESID 6 (C): ----- 0.460 ----- ----- ----- 0.373 RESID 7 (P): ----- -0.046 ----- ----- ----- ----- RESID 8 (K): ----- 0.274 ----- ----- ----- 0.137 RESID 9 (I): ----- 0.615 ----- ----- ----- -0.570 RESID 10 (G): ----- ----- ----- ----- ----- 0.888 RESID 11 (Y): ----- 0.189 ----- ----- ----- -1.540 RESID 12 (C): ----- 0.583 ----- ----- ----- 0.245 RESID 13 (S): ----- -0.010 ----- ----- ----- ----- RESID 14 (N): ----- 0.180 ----- ----- ----- -0.063 RESID 15 (T): ----- 0.725 ----- ----- ----- 0.132 RESID 16 (C): ----- 0.315 ----- ----- ----- -2.379 RESID 17 (S): ----- 0.259 ----- ----- ----- -0.048 RESID 18 (K): ----- 0.312 ----- ----- ----- -0.045 RESID 19 (T): ----- 0.368 ----- ----- ----- 0.263 RESID 20 (Q): ----- 0.061 ----- ----- ----- -0.444 RESID 21 (I): ----- 0.151 ----- ----- ----- 0.433 RESID 22 (W): ----- 0.234 ----- ----- ----- 0.434 RESID 23 (A): ----- 0.354 ----- ----- ----- -0.150 RESID 24 (T): ----- 0.353 ----- ----- ----- 0.370 RESID 25 (S): ----- 0.132 ----- ----- ----- 0.814 RESID 26 (H): ----- 0.053 ----- ----- ----- -1.382 RESID 28 (C): ----- 0.491 ----- ----- ----- -0.723 RESID 29 (K): ----- 0.075 ----- ----- ----- 0.377 RESID 30 (M): ----- 0.085 ----- ----- ----- ----- RESID 31 (Y): ----- 0.611 ----- ----- ----- -0.356 RESID 32 (C): ----- -0.324 ----- ----- ----- 0.492 RESID 33 (C): ----- -0.495 ----- ----- ----- 0.057 RESID 34 (L): ----- -0.128 ----- ----- ----- 0.796 RESID 35 (P): ----- 0.279 ----- ----- ----- ----- RESID 36 (A): ----- 0.106 ----- ----- ----- 0.380 RESID 37 (S): ----- -0.080 ----- ----- ----- -0.145 RESID 38 (W): ----- -0.237 ----- ----- ----- 0.265 RESID 39 (K): ----- -0.083 ----- ----- ----- -0.768 RESID 40 (W): ----- 0.607 ----- ----- ----- -0.416 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.355 ppm Count: 41 Average Difference: -0.152 +/- 0.325 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: 0.687 ppm Count: 34 Average Difference: 0.064 +/- 0.695 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 4.718 -0.287 RESID 2 (V): H 8.658 8.658 7.913 0.745 RESID 3 (L): HA 4.592 4.592 4.817 -0.225 RESID 3 (L): H 8.823 8.823 8.827 -0.004 RESID 4 (K): HA 3.989 3.989 4.183 -0.194 RESID 4 (K): H 8.943 8.943 8.580 0.363 RESID 5 (Y): HA 4.649 4.649 4.681 -0.032 RESID 5 (Y): H 7.196 7.196 7.053 0.143 RESID 6 (C): HA 5.044 5.044 4.537 0.507 RESID 6 (C): H 9.152 9.152 8.718 0.434 RESID 7 (P): HA 4.524 4.524 4.485 0.039 RESID 8 (K): HA 4.143 4.143 3.836 0.307 RESID 8 (K): H 8.703 8.703 8.599 0.104 RESID 9 (I): HA 4.341 4.341 3.776 0.565 RESID 9 (I): H 7.171 7.171 7.648 -0.477 RESID 10 (G): H 8.237 8.237 7.358 0.879 RESID 11 (Y): HA 4.767 4.767 4.730 0.037 RESID 11 (Y): H 7.230 7.230 8.377 -1.147 RESID 12 (C): HA 5.897 5.897 5.646 0.251 RESID 12 (C): H 8.956 8.956 8.769 0.187 RESID 13 (S): HA 4.692 4.692 4.732 -0.040 RESID 14 (N): HA 4.757 4.757 4.496 0.261 RESID 14 (N): H 8.721 8.721 8.746 -0.025 RESID 15 (T): HA 4.111 4.111 3.999 0.112 RESID 15 (T): H 7.640 7.640 7.380 0.260 RESID 16 (C): HA 4.858 4.858 4.170 0.688 RESID 16 (C): H 4.379 4.379 6.808 -2.429 RESID 17 (S): HA 4.639 4.639 4.252 0.387 RESID 17 (S): H 8.375 8.375 8.140 0.235 RESID 18 (K): HA 4.406 4.406 4.316 0.090 RESID 18 (K): H 8.794 8.794 8.817 -0.023 RESID 19 (T): HA 4.471 4.471 4.347 0.124 RESID 19 (T): H 8.057 8.057 8.117 -0.060 RESID 20 (Q): HA 4.577 4.577 4.713 -0.136 RESID 20 (Q): H 7.264 7.264 7.814 -0.550 RESID 21 (I): HA 4.267 4.267 4.312 -0.045 RESID 21 (I): H 9.161 9.161 8.776 0.385 RESID 22 (W): HA 4.894 4.894 5.215 -0.321 RESID 22 (W): H 9.220 9.220 8.529 0.691 RESID 23 (A): HA 4.857 4.857 4.723 0.134 RESID 23 (A): H 8.124 8.124 8.792 -0.668 RESID 24 (T): HA 4.686 4.686 4.351 0.335 RESID 24 (T): H 8.577 8.577 8.713 -0.136 RESID 25 (S): HA 5.093 5.093 4.978 0.115 RESID 25 (S): H 9.536 9.536 8.660 0.876 RESID 26 (H): HA 4.497 4.497 4.132 0.365 RESID 26 (H): H 7.845 7.845 9.147 -1.302 RESID 28 (C): HA 5.139 5.139 4.665 0.474 RESID 28 (C): H 7.329 7.329 7.694 -0.365 RESID 29 (K): HA 4.061 4.061 4.028 0.033 RESID 29 (K): H 9.020 9.020 8.430 0.590 RESID 30 (M): HA 4.501 4.501 4.380 0.121 RESID 31 (Y): HA 5.115 5.115 4.756 0.359 RESID 31 (Y): H 7.863 7.863 8.213 -0.350 RESID 32 (C): HA 4.880 4.880 4.851 0.029 RESID 32 (C): H 8.876 8.876 8.994 -0.118 RESID 33 (C): HA 4.890 4.890 5.335 -0.446 RESID 33 (C): H 8.657 8.657 8.938 -0.281 RESID 34 (L): HA 4.703 4.703 4.681 0.022 RESID 34 (L): H 8.783 8.783 8.320 0.463 RESID 35 (P): HA 4.621 4.621 4.424 0.197 RESID 36 (A): HA 4.172 4.172 4.118 0.054 RESID 36 (A): H 8.623 8.623 8.422 0.201 RESID 37 (S): HA 4.281 4.281 4.355 -0.074 RESID 37 (S): H 7.771 7.771 8.230 -0.459 RESID 38 (W): HA 4.217 4.217 4.455 -0.238 RESID 38 (W): H 8.073 8.073 7.863 0.210 RESID 39 (K): HA 4.059 4.059 4.157 -0.098 RESID 39 (K): H 7.190 7.190 8.082 -0.892 RESID 40 (W): HA 4.202 4.202 3.528 0.674 RESID 40 (W): H 7.669 7.669 7.601 0.068 N HA C CA CB H RESID 3 (L): ----- -0.225 ----- ----- ----- -0.004 RESID 4 (K): ----- -0.194 ----- ----- ----- 0.363 RESID 5 (Y): ----- -0.032 ----- ----- ----- 0.143 RESID 6 (C): ----- 0.507 ----- ----- ----- 0.434 RESID 7 (P): ----- 0.039 ----- ----- ----- ----- RESID 8 (K): ----- 0.307 ----- ----- ----- 0.104 RESID 9 (I): ----- 0.565 ----- ----- ----- -0.477 RESID 10 (G): ----- ----- ----- ----- ----- 0.879 RESID 11 (Y): ----- 0.037 ----- ----- ----- -1.147 RESID 12 (C): ----- 0.251 ----- ----- ----- 0.187 RESID 13 (S): ----- -0.040 ----- ----- ----- ----- RESID 14 (N): ----- 0.261 ----- ----- ----- -0.025 RESID 15 (T): ----- 0.112 ----- ----- ----- 0.260 RESID 16 (C): ----- 0.688 ----- ----- ----- -2.429 RESID 17 (S): ----- 0.387 ----- ----- ----- 0.235 RESID 18 (K): ----- 0.090 ----- ----- ----- -0.023 RESID 19 (T): ----- 0.124 ----- ----- ----- -0.060 RESID 20 (Q): ----- -0.136 ----- ----- ----- -0.550 RESID 21 (I): ----- -0.045 ----- ----- ----- 0.385 RESID 22 (W): ----- -0.321 ----- ----- ----- 0.691 RESID 23 (A): ----- 0.134 ----- ----- ----- -0.668 RESID 24 (T): ----- 0.335 ----- ----- ----- -0.136 RESID 25 (S): ----- 0.115 ----- ----- ----- 0.876 RESID 26 (H): ----- 0.365 ----- ----- ----- -1.302 RESID 28 (C): ----- 0.474 ----- ----- ----- -0.365 RESID 29 (K): ----- 0.033 ----- ----- ----- 0.590 RESID 30 (M): ----- 0.121 ----- ----- ----- ----- RESID 31 (Y): ----- 0.359 ----- ----- ----- -0.350 RESID 32 (C): ----- 0.029 ----- ----- ----- -0.118 RESID 33 (C): ----- -0.446 ----- ----- ----- -0.281 RESID 34 (L): ----- 0.022 ----- ----- ----- 0.463 RESID 35 (P): ----- 0.197 ----- ----- ----- ----- RESID 36 (A): ----- 0.054 ----- ----- ----- 0.201 RESID 37 (S): ----- -0.074 ----- ----- ----- -0.459 RESID 38 (W): ----- -0.238 ----- ----- ----- 0.210 RESID 39 (K): ----- -0.098 ----- ----- ----- -0.892 RESID 40 (W): ----- 0.674 ----- ----- ----- 0.068 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 41 Average Difference: -0.122 +/- 0.310 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: 0.667 ppm Count: 34 Average Difference: 0.072 +/- 0.674 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 5.246 -0.815 RESID 2 (V): H 8.658 8.658 8.475 0.183 RESID 3 (L): HA 4.592 4.592 4.896 -0.304 RESID 3 (L): H 8.823 8.823 8.862 -0.039 RESID 4 (K): HA 3.989 3.989 4.183 -0.194 RESID 4 (K): H 8.943 8.943 8.946 -0.003 RESID 5 (Y): HA 4.649 4.649 4.756 -0.107 RESID 5 (Y): H 7.196 7.196 7.177 0.019 RESID 6 (C): HA 5.044 5.044 4.605 0.439 RESID 6 (C): H 9.152 9.152 8.666 0.486 RESID 7 (P): HA 4.524 4.524 4.664 -0.140 RESID 8 (K): HA 4.143 4.143 4.027 0.116 RESID 8 (K): H 8.703 8.703 8.738 -0.035 RESID 9 (I): HA 4.341 4.341 3.990 0.351 RESID 9 (I): H 7.171 7.171 7.719 -0.548 RESID 10 (G): H 8.237 8.237 7.670 0.567 RESID 11 (Y): HA 4.767 4.767 4.807 -0.040 RESID 11 (Y): H 7.230 7.230 7.597 -0.367 RESID 12 (C): HA 5.897 5.897 5.364 0.533 RESID 12 (C): H 8.956 8.956 8.721 0.235 RESID 13 (S): HA 4.692 4.692 4.791 -0.099 RESID 14 (N): HA 4.757 4.757 4.486 0.271 RESID 14 (N): H 8.721 8.721 8.757 -0.036 RESID 15 (T): HA 4.111 4.111 3.587 0.524 RESID 15 (T): H 7.640 7.640 7.324 0.316 RESID 16 (C): HA 4.858 4.858 4.356 0.502 RESID 16 (C): H 4.379 4.379 6.434 -2.055 RESID 17 (S): HA 4.639 4.639 4.381 0.258 RESID 17 (S): H 8.375 8.375 8.650 -0.275 RESID 18 (K): HA 4.406 4.406 4.207 0.199 RESID 18 (K): H 8.794 8.794 8.865 -0.071 RESID 19 (T): HA 4.471 4.471 4.090 0.381 RESID 19 (T): H 8.057 8.057 7.994 0.063 RESID 20 (Q): HA 4.577 4.577 4.897 -0.320 RESID 20 (Q): H 7.264 7.264 7.752 -0.488 RESID 21 (I): HA 4.267 4.267 4.147 0.120 RESID 21 (I): H 9.161 9.161 8.793 0.368 RESID 22 (W): HA 4.894 4.894 4.565 0.329 RESID 22 (W): H 9.220 9.220 8.864 0.356 RESID 23 (A): HA 4.857 4.857 4.233 0.624 RESID 23 (A): H 8.124 8.124 8.207 -0.083 RESID 24 (T): HA 4.686 4.686 4.381 0.305 RESID 24 (T): H 8.577 8.577 8.187 0.390 RESID 25 (S): HA 5.093 5.093 5.085 0.008 RESID 25 (S): H 9.536 9.536 8.364 1.172 RESID 26 (H): HA 4.497 4.497 4.231 0.266 RESID 26 (H): H 7.845 7.845 9.157 -1.312 RESID 28 (C): HA 5.139 5.139 4.558 0.581 RESID 28 (C): H 7.329 7.329 7.639 -0.310 RESID 29 (K): HA 4.061 4.061 4.088 -0.027 RESID 29 (K): H 9.020 9.020 8.568 0.452 RESID 30 (M): HA 4.501 4.501 4.353 0.148 RESID 31 (Y): HA 5.115 5.115 4.540 0.575 RESID 31 (Y): H 7.863 7.863 7.957 -0.094 RESID 32 (C): HA 4.880 4.880 4.789 0.091 RESID 32 (C): H 8.876 8.876 8.446 0.430 RESID 33 (C): HA 4.890 4.890 4.698 0.192 RESID 33 (C): H 8.657 8.657 8.588 0.069 RESID 34 (L): HA 4.703 4.703 4.538 0.165 RESID 34 (L): H 8.783 8.783 7.888 0.895 RESID 35 (P): HA 4.621 4.621 4.297 0.324 RESID 36 (A): HA 4.172 4.172 4.068 0.104 RESID 36 (A): H 8.623 8.623 8.625 -0.002 RESID 37 (S): HA 4.281 4.281 4.357 -0.076 RESID 37 (S): H 7.771 7.771 8.037 -0.266 RESID 38 (W): HA 4.217 4.217 4.408 -0.191 RESID 38 (W): H 8.073 8.073 7.873 0.200 RESID 39 (K): HA 4.059 4.059 4.082 -0.023 RESID 39 (K): H 7.190 7.190 8.002 -0.812 RESID 40 (W): HA 4.202 4.202 3.313 0.889 RESID 40 (W): H 7.669 7.669 7.917 -0.248 N HA C CA CB H RESID 3 (L): ----- -0.304 ----- ----- ----- -0.039 RESID 4 (K): ----- -0.194 ----- ----- ----- -0.003 RESID 5 (Y): ----- -0.107 ----- ----- ----- 0.019 RESID 6 (C): ----- 0.439 ----- ----- ----- 0.486 RESID 7 (P): ----- -0.140 ----- ----- ----- ----- RESID 8 (K): ----- 0.116 ----- ----- ----- -0.035 RESID 9 (I): ----- 0.351 ----- ----- ----- -0.548 RESID 10 (G): ----- ----- ----- ----- ----- 0.567 RESID 11 (Y): ----- -0.040 ----- ----- ----- -0.367 RESID 12 (C): ----- 0.533 ----- ----- ----- 0.235 RESID 13 (S): ----- -0.099 ----- ----- ----- ----- RESID 14 (N): ----- 0.271 ----- ----- ----- -0.036 RESID 15 (T): ----- 0.524 ----- ----- ----- 0.316 RESID 16 (C): ----- 0.502 ----- ----- ----- -2.055 RESID 17 (S): ----- 0.258 ----- ----- ----- -0.275 RESID 18 (K): ----- 0.199 ----- ----- ----- -0.071 RESID 19 (T): ----- 0.381 ----- ----- ----- 0.063 RESID 20 (Q): ----- -0.320 ----- ----- ----- -0.488 RESID 21 (I): ----- 0.120 ----- ----- ----- 0.368 RESID 22 (W): ----- 0.329 ----- ----- ----- 0.356 RESID 23 (A): ----- 0.624 ----- ----- ----- -0.083 RESID 24 (T): ----- 0.305 ----- ----- ----- 0.390 RESID 25 (S): ----- 0.008 ----- ----- ----- 1.172 RESID 26 (H): ----- 0.266 ----- ----- ----- -1.312 RESID 28 (C): ----- 0.581 ----- ----- ----- -0.310 RESID 29 (K): ----- -0.027 ----- ----- ----- 0.452 RESID 30 (M): ----- 0.148 ----- ----- ----- ----- RESID 31 (Y): ----- 0.575 ----- ----- ----- -0.094 RESID 32 (C): ----- 0.091 ----- ----- ----- 0.430 RESID 33 (C): ----- 0.192 ----- ----- ----- 0.069 RESID 34 (L): ----- 0.165 ----- ----- ----- 0.895 RESID 35 (P): ----- 0.324 ----- ----- ----- ----- RESID 36 (A): ----- 0.104 ----- ----- ----- -0.002 RESID 37 (S): ----- -0.076 ----- ----- ----- -0.266 RESID 38 (W): ----- -0.191 ----- ----- ----- 0.200 RESID 39 (K): ----- -0.023 ----- ----- ----- -0.812 RESID 40 (W): ----- 0.889 ----- ----- ----- -0.248 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 41 Average Difference: -0.149 +/- 0.344 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: 0.578 ppm Count: 34 Average Difference: 0.025 +/- 0.587 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 4.648 -0.217 RESID 2 (V): H 8.658 8.658 7.881 0.777 RESID 3 (L): HA 4.592 4.592 4.749 -0.157 RESID 3 (L): H 8.823 8.823 9.215 -0.392 RESID 4 (K): HA 3.989 3.989 3.967 0.022 RESID 4 (K): H 8.943 8.943 8.755 0.188 RESID 5 (Y): HA 4.649 4.649 4.651 -0.002 RESID 5 (Y): H 7.196 7.196 6.987 0.209 RESID 6 (C): HA 5.044 5.044 4.559 0.485 RESID 6 (C): H 9.152 9.152 8.744 0.408 RESID 7 (P): HA 4.524 4.524 4.541 -0.017 RESID 8 (K): HA 4.143 4.143 3.886 0.257 RESID 8 (K): H 8.703 8.703 8.677 0.026 RESID 9 (I): HA 4.341 4.341 3.847 0.494 RESID 9 (I): H 7.171 7.171 7.765 -0.594 RESID 10 (G): H 8.237 8.237 7.549 0.688 RESID 11 (Y): HA 4.767 4.767 4.687 0.080 RESID 11 (Y): H 7.230 7.230 8.037 -0.807 RESID 12 (C): HA 5.897 5.897 5.574 0.323 RESID 12 (C): H 8.956 8.956 8.703 0.253 RESID 13 (S): HA 4.692 4.692 4.731 -0.039 RESID 14 (N): HA 4.757 4.757 4.675 0.082 RESID 14 (N): H 8.721 8.721 8.847 -0.126 RESID 15 (T): HA 4.111 4.111 3.352 0.759 RESID 15 (T): H 7.640 7.640 7.498 0.142 RESID 16 (C): HA 4.858 4.858 4.479 0.379 RESID 16 (C): H 4.379 4.379 7.490 -3.111 RESID 17 (S): HA 4.639 4.639 4.347 0.292 RESID 17 (S): H 8.375 8.375 8.845 -0.470 RESID 18 (K): HA 4.406 4.406 4.043 0.363 RESID 18 (K): H 8.794 8.794 8.813 -0.019 RESID 19 (T): HA 4.471 4.471 4.016 0.455 RESID 19 (T): H 8.057 8.057 7.872 0.185 RESID 20 (Q): HA 4.577 4.577 4.622 -0.045 RESID 20 (Q): H 7.264 7.264 7.698 -0.434 RESID 21 (I): HA 4.267 4.267 4.142 0.125 RESID 21 (I): H 9.161 9.161 8.637 0.524 RESID 22 (W): HA 4.894 4.894 4.541 0.353 RESID 22 (W): H 9.220 9.220 8.850 0.370 RESID 23 (A): HA 4.857 4.857 4.200 0.657 RESID 23 (A): H 8.124 8.124 7.914 0.210 RESID 24 (T): HA 4.686 4.686 4.318 0.368 RESID 24 (T): H 8.577 8.577 8.158 0.419 RESID 25 (S): HA 5.093 5.093 5.078 0.015 RESID 25 (S): H 9.536 9.536 8.610 0.926 RESID 26 (H): HA 4.497 4.497 4.311 0.186 RESID 26 (H): H 7.845 7.845 8.703 -0.858 RESID 28 (C): HA 5.139 5.139 4.607 0.532 RESID 28 (C): H 7.329 7.329 7.635 -0.306 RESID 29 (K): HA 4.061 4.061 4.015 0.046 RESID 29 (K): H 9.020 9.020 8.647 0.373 RESID 30 (M): HA 4.501 4.501 4.618 -0.117 RESID 31 (Y): HA 5.115 5.115 4.506 0.609 RESID 31 (Y): H 7.863 7.863 8.044 -0.181 RESID 32 (C): HA 4.880 4.880 5.167 -0.287 RESID 32 (C): H 8.876 8.876 8.919 -0.043 RESID 33 (C): HA 4.890 4.890 5.369 -0.479 RESID 33 (C): H 8.657 8.657 9.150 -0.493 RESID 34 (L): HA 4.703 4.703 4.686 0.017 RESID 34 (L): H 8.783 8.783 7.882 0.901 RESID 35 (P): HA 4.621 4.621 4.275 0.346 RESID 36 (A): HA 4.172 4.172 4.204 -0.032 RESID 36 (A): H 8.623 8.623 8.596 0.027 RESID 37 (S): HA 4.281 4.281 4.367 -0.086 RESID 37 (S): H 7.771 7.771 8.013 -0.242 RESID 38 (W): HA 4.217 4.217 4.430 -0.213 RESID 38 (W): H 8.073 8.073 7.845 0.228 RESID 39 (K): HA 4.059 4.059 4.263 -0.204 RESID 39 (K): H 7.190 7.190 7.946 -0.756 RESID 40 (W): HA 4.202 4.202 3.690 0.512 RESID 40 (W): H 7.669 7.669 8.169 -0.500 N HA C CA CB H RESID 3 (L): ----- -0.157 ----- ----- ----- -0.392 RESID 4 (K): ----- 0.022 ----- ----- ----- 0.188 RESID 5 (Y): ----- -0.002 ----- ----- ----- 0.209 RESID 6 (C): ----- 0.485 ----- ----- ----- 0.408 RESID 7 (P): ----- -0.017 ----- ----- ----- ----- RESID 8 (K): ----- 0.257 ----- ----- ----- 0.026 RESID 9 (I): ----- 0.494 ----- ----- ----- -0.594 RESID 10 (G): ----- ----- ----- ----- ----- 0.688 RESID 11 (Y): ----- 0.080 ----- ----- ----- -0.807 RESID 12 (C): ----- 0.323 ----- ----- ----- 0.253 RESID 13 (S): ----- -0.039 ----- ----- ----- ----- RESID 14 (N): ----- 0.082 ----- ----- ----- -0.126 RESID 15 (T): ----- 0.759 ----- ----- ----- 0.142 RESID 16 (C): ----- 0.379 ----- ----- ----- -3.111 RESID 17 (S): ----- 0.292 ----- ----- ----- -0.470 RESID 18 (K): ----- 0.363 ----- ----- ----- -0.019 RESID 19 (T): ----- 0.455 ----- ----- ----- 0.185 RESID 20 (Q): ----- -0.045 ----- ----- ----- -0.434 RESID 21 (I): ----- 0.125 ----- ----- ----- 0.524 RESID 22 (W): ----- 0.353 ----- ----- ----- 0.370 RESID 23 (A): ----- 0.657 ----- ----- ----- 0.210 RESID 24 (T): ----- 0.368 ----- ----- ----- 0.419 RESID 25 (S): ----- 0.015 ----- ----- ----- 0.926 RESID 26 (H): ----- 0.186 ----- ----- ----- -0.858 RESID 28 (C): ----- 0.532 ----- ----- ----- -0.306 RESID 29 (K): ----- 0.046 ----- ----- ----- 0.373 RESID 30 (M): ----- -0.117 ----- ----- ----- ----- RESID 31 (Y): ----- 0.609 ----- ----- ----- -0.181 RESID 32 (C): ----- -0.287 ----- ----- ----- -0.043 RESID 33 (C): ----- -0.479 ----- ----- ----- -0.493 RESID 34 (L): ----- 0.017 ----- ----- ----- 0.901 RESID 35 (P): ----- 0.346 ----- ----- ----- ----- RESID 36 (A): ----- -0.032 ----- ----- ----- 0.027 RESID 37 (S): ----- -0.086 ----- ----- ----- -0.242 RESID 38 (W): ----- -0.213 ----- ----- ----- 0.228 RESID 39 (K): ----- -0.204 ----- ----- ----- -0.756 RESID 40 (W): ----- 0.512 ----- ----- ----- -0.500 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.349 ppm Count: 41 Average Difference: -0.151 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.711 ppm Count: 34 Average Difference: 0.073 +/- 0.718 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 5.160 -0.729 RESID 2 (V): H 8.658 8.658 8.420 0.238 RESID 3 (L): HA 4.592 4.592 4.799 -0.207 RESID 3 (L): H 8.823 8.823 9.032 -0.209 RESID 4 (K): HA 3.989 3.989 3.997 -0.008 RESID 4 (K): H 8.943 8.943 8.883 0.060 RESID 5 (Y): HA 4.649 4.649 4.654 -0.005 RESID 5 (Y): H 7.196 7.196 7.164 0.032 RESID 6 (C): HA 5.044 5.044 4.620 0.424 RESID 6 (C): H 9.152 9.152 8.831 0.321 RESID 7 (P): HA 4.524 4.524 4.461 0.063 RESID 8 (K): HA 4.143 4.143 3.861 0.282 RESID 8 (K): H 8.703 8.703 8.720 -0.017 RESID 9 (I): HA 4.341 4.341 3.756 0.585 RESID 9 (I): H 7.171 7.171 7.627 -0.456 RESID 10 (G): H 8.237 8.237 7.469 0.768 RESID 11 (Y): HA 4.767 4.767 4.696 0.071 RESID 11 (Y): H 7.230 7.230 7.954 -0.724 RESID 12 (C): HA 5.897 5.897 5.504 0.393 RESID 12 (C): H 8.956 8.956 8.731 0.225 RESID 13 (S): HA 4.692 4.692 4.684 0.008 RESID 14 (N): HA 4.757 4.757 4.704 0.053 RESID 14 (N): H 8.721 8.721 8.899 -0.178 RESID 15 (T): HA 4.111 4.111 3.547 0.564 RESID 15 (T): H 7.640 7.640 7.356 0.284 RESID 16 (C): HA 4.858 4.858 4.284 0.574 RESID 16 (C): H 4.379 4.379 6.235 -1.856 RESID 17 (S): HA 4.639 4.639 4.310 0.329 RESID 17 (S): H 8.375 8.375 8.832 -0.457 RESID 18 (K): HA 4.406 4.406 4.170 0.236 RESID 18 (K): H 8.794 8.794 8.730 0.063 RESID 19 (T): HA 4.471 4.471 4.355 0.116 RESID 19 (T): H 8.057 8.057 8.239 -0.182 RESID 20 (Q): HA 4.577 4.577 5.145 -0.568 RESID 20 (Q): H 7.264 7.264 7.868 -0.604 RESID 21 (I): HA 4.267 4.267 4.267 -0.000 RESID 21 (I): H 9.161 9.161 8.563 0.598 RESID 22 (W): HA 4.894 4.894 4.564 0.330 RESID 22 (W): H 9.220 9.220 9.018 0.202 RESID 23 (A): HA 4.857 4.857 4.421 0.436 RESID 23 (A): H 8.124 8.124 7.963 0.161 RESID 24 (T): HA 4.686 4.686 4.477 0.209 RESID 24 (T): H 8.577 8.577 8.105 0.472 RESID 25 (S): HA 5.093 5.093 4.916 0.177 RESID 25 (S): H 9.536 9.536 8.766 0.770 RESID 26 (H): HA 4.497 4.497 4.545 -0.048 RESID 26 (H): H 7.845 7.845 9.046 -1.201 RESID 28 (C): HA 5.139 5.139 4.638 0.501 RESID 28 (C): H 7.329 7.329 7.815 -0.486 RESID 29 (K): HA 4.061 4.061 3.976 0.085 RESID 29 (K): H 9.020 9.020 8.688 0.332 RESID 30 (M): HA 4.501 4.501 4.544 -0.043 RESID 31 (Y): HA 5.115 5.115 4.482 0.633 RESID 31 (Y): H 7.863 7.863 8.201 -0.338 RESID 32 (C): HA 4.880 4.880 4.976 -0.096 RESID 32 (C): H 8.876 8.876 8.699 0.177 RESID 33 (C): HA 4.890 4.890 4.921 -0.031 RESID 33 (C): H 8.657 8.657 9.031 -0.374 RESID 34 (L): HA 4.703 4.703 4.671 0.032 RESID 34 (L): H 8.783 8.783 8.071 0.712 RESID 35 (P): HA 4.621 4.621 4.446 0.175 RESID 36 (A): HA 4.172 4.172 4.063 0.109 RESID 36 (A): H 8.623 8.623 8.328 0.295 RESID 37 (S): HA 4.281 4.281 4.349 -0.068 RESID 37 (S): H 7.771 7.771 7.919 -0.148 RESID 38 (W): HA 4.217 4.217 4.442 -0.225 RESID 38 (W): H 8.073 8.073 7.822 0.251 RESID 39 (K): HA 4.059 4.059 4.159 -0.100 RESID 39 (K): H 7.190 7.190 7.641 -0.451 RESID 40 (W): HA 4.202 4.202 3.802 0.400 RESID 40 (W): H 7.669 7.669 8.214 -0.545 N HA C CA CB H RESID 3 (L): ----- -0.207 ----- ----- ----- -0.209 RESID 4 (K): ----- -0.008 ----- ----- ----- 0.060 RESID 5 (Y): ----- -0.005 ----- ----- ----- 0.032 RESID 6 (C): ----- 0.424 ----- ----- ----- 0.321 RESID 7 (P): ----- 0.063 ----- ----- ----- ----- RESID 8 (K): ----- 0.282 ----- ----- ----- -0.017 RESID 9 (I): ----- 0.585 ----- ----- ----- -0.456 RESID 10 (G): ----- ----- ----- ----- ----- 0.768 RESID 11 (Y): ----- 0.071 ----- ----- ----- -0.724 RESID 12 (C): ----- 0.393 ----- ----- ----- 0.225 RESID 13 (S): ----- 0.008 ----- ----- ----- ----- RESID 14 (N): ----- 0.053 ----- ----- ----- -0.178 RESID 15 (T): ----- 0.564 ----- ----- ----- 0.284 RESID 16 (C): ----- 0.574 ----- ----- ----- -1.856 RESID 17 (S): ----- 0.329 ----- ----- ----- -0.457 RESID 18 (K): ----- 0.236 ----- ----- ----- 0.063 RESID 19 (T): ----- 0.116 ----- ----- ----- -0.182 RESID 20 (Q): ----- -0.568 ----- ----- ----- -0.604 RESID 21 (I): ----- -0.000 ----- ----- ----- 0.598 RESID 22 (W): ----- 0.330 ----- ----- ----- 0.202 RESID 23 (A): ----- 0.436 ----- ----- ----- 0.161 RESID 24 (T): ----- 0.209 ----- ----- ----- 0.472 RESID 25 (S): ----- 0.177 ----- ----- ----- 0.770 RESID 26 (H): ----- -0.048 ----- ----- ----- -1.201 RESID 28 (C): ----- 0.501 ----- ----- ----- -0.486 RESID 29 (K): ----- 0.085 ----- ----- ----- 0.332 RESID 30 (M): ----- -0.043 ----- ----- ----- ----- RESID 31 (Y): ----- 0.633 ----- ----- ----- -0.338 RESID 32 (C): ----- -0.096 ----- ----- ----- 0.177 RESID 33 (C): ----- -0.031 ----- ----- ----- -0.374 RESID 34 (L): ----- 0.032 ----- ----- ----- 0.712 RESID 35 (P): ----- 0.175 ----- ----- ----- ----- RESID 36 (A): ----- 0.109 ----- ----- ----- 0.295 RESID 37 (S): ----- -0.068 ----- ----- ----- -0.148 RESID 38 (W): ----- -0.225 ----- ----- ----- 0.251 RESID 39 (K): ----- -0.100 ----- ----- ----- -0.451 RESID 40 (W): ----- 0.400 ----- ----- ----- -0.545 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 41 Average Difference: -0.124 +/- 0.329 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: 0.549 ppm Count: 34 Average Difference: 0.067 +/- 0.553 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.431 4.431 4.516 -0.085 RESID 2 (V): H 8.658 8.658 8.530 0.128 RESID 3 (L): HA 4.592 4.592 4.761 -0.169 RESID 3 (L): H 8.823 8.823 9.029 -0.206 RESID 4 (K): HA 3.989 3.989 4.398 -0.409 RESID 4 (K): H 8.943 8.943 8.792 0.151 RESID 5 (Y): HA 4.649 4.649 4.599 0.050 RESID 5 (Y): H 7.196 7.196 7.057 0.139 RESID 6 (C): HA 5.044 5.044 4.534 0.510 RESID 6 (C): H 9.152 9.152 8.789 0.363 RESID 7 (P): HA 4.524 4.524 4.550 -0.026 RESID 8 (K): HA 4.143 4.143 4.029 0.114 RESID 8 (K): H 8.703 8.703 8.556 0.147 RESID 9 (I): HA 4.341 4.341 4.023 0.318 RESID 9 (I): H 7.171 7.171 7.952 -0.781 RESID 10 (G): H 8.237 8.237 7.591 0.646 RESID 11 (Y): HA 4.767 4.767 4.910 -0.143 RESID 11 (Y): H 7.230 7.230 7.679 -0.449 RESID 12 (C): HA 5.897 5.897 4.627 1.270 RESID 12 (C): H 8.956 8.956 8.884 0.072 RESID 13 (S): HA 4.692 4.692 4.656 0.036 RESID 14 (N): HA 4.757 4.757 4.675 0.082 RESID 14 (N): H 8.721 8.721 8.759 -0.038 RESID 15 (T): HA 4.111 4.111 3.718 0.393 RESID 15 (T): H 7.640 7.640 7.541 0.099 RESID 16 (C): HA 4.858 4.858 4.302 0.556 RESID 16 (C): H 4.379 4.379 6.432 -2.053 RESID 17 (S): HA 4.639 4.639 4.293 0.346 RESID 17 (S): H 8.375 8.375 8.518 -0.143 RESID 18 (K): HA 4.406 4.406 4.242 0.164 RESID 18 (K): H 8.794 8.794 8.767 0.027 RESID 19 (T): HA 4.471 4.471 4.316 0.155 RESID 19 (T): H 8.057 8.057 7.944 0.113 RESID 20 (Q): HA 4.577 4.577 4.983 -0.406 RESID 20 (Q): H 7.264 7.264 7.712 -0.448 RESID 21 (I): HA 4.267 4.267 4.200 0.067 RESID 21 (I): H 9.161 9.161 8.822 0.339 RESID 22 (W): HA 4.894 4.894 4.584 0.310 RESID 22 (W): H 9.220 9.220 9.038 0.182 RESID 23 (A): HA 4.857 4.857 4.198 0.659 RESID 23 (A): H 8.124 8.124 8.020 0.104 RESID 24 (T): HA 4.686 4.686 4.172 0.514 RESID 24 (T): H 8.577 8.577 8.321 0.256 RESID 25 (S): HA 5.093 5.093 5.005 0.088 RESID 25 (S): H 9.536 9.536 8.637 0.899 RESID 26 (H): HA 4.497 4.497 4.320 0.177 RESID 26 (H): H 7.845 7.845 9.089 -1.244 RESID 28 (C): HA 5.139 5.139 4.686 0.453 RESID 28 (C): H 7.329 7.329 7.398 -0.069 RESID 29 (K): HA 4.061 4.061 4.308 -0.247 RESID 29 (K): H 9.020 9.020 8.474 0.546 RESID 30 (M): HA 4.501 4.501 3.982 0.519 RESID 31 (Y): HA 5.115 5.115 4.469 0.646 RESID 31 (Y): H 7.863 7.863 7.514 0.349 RESID 32 (C): HA 4.880 4.880 4.679 0.201 RESID 32 (C): H 8.876 8.876 8.716 0.160 RESID 33 (C): HA 4.890 4.890 4.346 0.544 RESID 33 (C): H 8.657 8.657 8.349 0.308 RESID 34 (L): HA 4.703 4.703 4.482 0.221 RESID 34 (L): H 8.783 8.783 7.859 0.924 RESID 35 (P): HA 4.621 4.621 4.494 0.127 RESID 36 (A): HA 4.172 4.172 4.024 0.148 RESID 36 (A): H 8.623 8.623 8.409 0.214 RESID 37 (S): HA 4.281 4.281 4.277 0.004 RESID 37 (S): H 7.771 7.771 8.054 -0.283 RESID 38 (W): HA 4.217 4.217 4.435 -0.218 RESID 38 (W): H 8.073 8.073 7.879 0.194 RESID 39 (K): HA 4.059 4.059 4.140 -0.081 RESID 39 (K): H 7.190 7.190 7.984 -0.794 RESID 40 (W): HA 4.202 4.202 3.449 0.753 RESID 40 (W): H 7.669 7.669 8.052 -0.383 N HA C CA CB H RESID 3 (L): ----- -0.169 ----- ----- ----- -0.206 RESID 4 (K): ----- -0.409 ----- ----- ----- 0.151 RESID 5 (Y): ----- 0.050 ----- ----- ----- 0.139 RESID 6 (C): ----- 0.510 ----- ----- ----- 0.363 RESID 7 (P): ----- -0.026 ----- ----- ----- ----- RESID 8 (K): ----- 0.114 ----- ----- ----- 0.147 RESID 9 (I): ----- 0.318 ----- ----- ----- -0.781 RESID 10 (G): ----- ----- ----- ----- ----- 0.646 RESID 11 (Y): ----- -0.143 ----- ----- ----- -0.449 RESID 12 (C): ----- 1.270 ----- ----- ----- 0.072 RESID 13 (S): ----- 0.036 ----- ----- ----- ----- RESID 14 (N): ----- 0.082 ----- ----- ----- -0.038 RESID 15 (T): ----- 0.393 ----- ----- ----- 0.099 RESID 16 (C): ----- 0.556 ----- ----- ----- -2.053 RESID 17 (S): ----- 0.346 ----- ----- ----- -0.143 RESID 18 (K): ----- 0.164 ----- ----- ----- 0.027 RESID 19 (T): ----- 0.155 ----- ----- ----- 0.113 RESID 20 (Q): ----- -0.406 ----- ----- ----- -0.448 RESID 21 (I): ----- 0.067 ----- ----- ----- 0.339 RESID 22 (W): ----- 0.310 ----- ----- ----- 0.182 RESID 23 (A): ----- 0.659 ----- ----- ----- 0.104 RESID 24 (T): ----- 0.514 ----- ----- ----- 0.256 RESID 25 (S): ----- 0.088 ----- ----- ----- 0.899 RESID 26 (H): ----- 0.177 ----- ----- ----- -1.244 RESID 28 (C): ----- 0.453 ----- ----- ----- -0.069 RESID 29 (K): ----- -0.247 ----- ----- ----- 0.546 RESID 30 (M): ----- 0.519 ----- ----- ----- ----- RESID 31 (Y): ----- 0.646 ----- ----- ----- 0.349 RESID 32 (C): ----- 0.201 ----- ----- ----- 0.160 RESID 33 (C): ----- 0.544 ----- ----- ----- 0.308 RESID 34 (L): ----- 0.221 ----- ----- ----- 0.924 RESID 35 (P): ----- 0.127 ----- ----- ----- ----- RESID 36 (A): ----- 0.148 ----- ----- ----- 0.214 RESID 37 (S): ----- 0.004 ----- ----- ----- -0.283 RESID 38 (W): ----- -0.218 ----- ----- ----- 0.194 RESID 39 (K): ----- -0.081 ----- ----- ----- -0.794 RESID 40 (W): ----- 0.753 ----- ----- ----- -0.383 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 41 Average Difference: -0.191 +/- 0.366 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: 0.565 ppm Count: 34 Average Difference: 0.016 +/- 0.574 ppm