For BMRB entry 25283: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.443 0.103 RESID 2 (D): H 8.670 8.670 8.624 0.046 RESID 3 (D): HA 4.203 4.203 4.591 -0.388 RESID 3 (D): H 8.316 8.316 8.496 -0.180 RESID 4 (K): HA 4.171 4.171 4.458 -0.287 RESID 4 (K): H 8.295 8.295 8.218 0.077 RESID 5 (C): HA 3.810 3.810 4.912 -1.102 RESID 5 (C): H 8.498 8.498 8.038 0.460 RESID 6 (E): HA 3.949 3.949 4.147 -0.198 RESID 6 (E): H 7.303 7.303 8.345 -1.042 RESID 7 (D): HA 4.683 4.683 4.549 0.134 RESID 7 (D): H 7.084 7.084 8.408 -1.324 RESID 8 (S): HA 4.743 4.743 4.609 0.134 RESID 8 (S): H 7.116 7.116 8.050 -0.934 RESID 9 (L): HA 4.294 4.294 4.269 0.025 RESID 9 (L): H 8.759 8.759 9.114 -0.355 RESID 10 (R): HA 3.957 3.957 4.420 -0.463 RESID 10 (R): H 8.297 8.297 8.345 -0.048 RESID 11 (R): HA 3.837 3.837 4.254 -0.417 RESID 11 (R): H 7.563 7.563 7.869 -0.306 RESID 12 (E): HA 4.263 4.263 4.136 0.127 RESID 12 (E): H 8.225 8.225 7.813 0.412 RESID 13 (I): HA 3.745 3.745 3.777 -0.032 RESID 13 (I): H 9.074 9.074 7.735 1.339 RESID 14 (A): HA 4.124 4.124 4.254 -0.130 RESID 14 (A): H 7.961 7.961 7.206 0.755 RESID 15 (C): HA 5.043 5.043 4.135 0.908 RESID 15 (C): H 9.032 9.032 8.564 0.468 RESID 16 (T): HA 3.960 3.960 3.686 0.274 RESID 16 (T): H 8.529 8.529 8.738 -0.209 RESID 17 (K): HA 4.166 4.166 4.237 -0.071 RESID 17 (K): H 8.074 8.074 7.455 0.619 RESID 18 (C): HA 3.785 3.785 4.226 -0.441 RESID 18 (C): H 9.312 9.312 7.585 1.727 RESID 19 (R): HA 3.832 3.832 4.252 -0.420 RESID 19 (R): H 8.724 8.724 7.227 1.497 RESID 20 (D): HA 4.485 4.485 4.553 -0.068 RESID 20 (D): H 7.612 7.612 7.497 0.115 RESID 21 (R): HA 4.304 4.304 4.163 0.141 RESID 21 (R): H 7.375 7.375 7.609 -0.234 RESID 22 (V): HA 3.789 3.789 3.916 -0.127 RESID 22 (V): H 7.818 7.818 7.274 0.544 RESID 23 (R): HA 4.068 4.068 4.031 0.037 RESID 23 (R): H 8.440 8.440 7.600 0.840 RESID 24 (T): HA 4.593 4.593 4.659 -0.066 RESID 24 (T): H 7.101 7.101 7.512 -0.411 RESID 25 (D): HA 4.448 4.448 4.477 -0.029 RESID 25 (D): H 8.938 8.938 8.964 -0.026 RESID 26 (D): HA 4.795 4.795 4.588 0.207 RESID 26 (D): H 8.846 8.846 8.285 0.561 RESID 27 (Y): HA 3.757 3.757 4.311 -0.554 RESID 27 (Y): H 7.545 7.545 8.413 -0.868 RESID 28 (F): HA 3.884 3.884 4.137 -0.253 RESID 28 (F): H 9.120 9.120 7.812 1.308 RESID 29 (Y): HA 3.820 3.820 4.176 -0.356 RESID 29 (Y): H 8.282 8.282 8.155 0.127 RESID 30 (E): HA 3.571 3.571 3.838 -0.267 RESID 30 (E): H 7.690 7.690 7.879 -0.189 RESID 31 (C): HA 3.594 3.594 4.179 -0.585 RESID 31 (C): H 8.820 8.820 8.091 0.729 RESID 32 (C): HA 3.855 3.855 4.488 -0.633 RESID 32 (C): H 8.097 8.097 7.812 0.285 RESID 33 (T): HA 4.551 4.551 4.417 0.134 RESID 33 (T): H 7.165 7.165 7.135 0.030 RESID 34 (S): HA 4.902 4.902 4.244 0.658 RESID 34 (S): H 8.339 8.339 8.159 0.180 RESID 35 (E): HA 4.172 4.172 4.367 -0.195 RESID 35 (E): H 9.263 9.263 8.732 0.531 RESID 36 (S): HA 3.859 3.859 4.170 -0.311 RESID 36 (S): H 8.468 8.468 7.990 0.477 RESID 37 (T): HA 3.899 3.899 3.942 -0.043 RESID 37 (T): H 7.770 7.770 7.626 0.144 RESID 38 (F): HA 4.614 4.614 4.289 0.325 RESID 38 (F): H 8.408 8.408 8.168 0.240 RESID 39 (K): HA 3.789 3.789 4.203 -0.414 RESID 39 (K): H 8.595 8.595 8.044 0.551 RESID 40 (K): HA 4.050 4.050 4.228 -0.178 RESID 40 (K): H 7.505 7.505 8.487 -0.982 RESID 41 (C): HA 4.676 4.676 4.157 0.519 RESID 41 (C): H 8.204 8.204 7.783 0.421 RESID 42 (Q): HA 3.727 3.727 3.882 -0.155 RESID 42 (Q): H 8.267 8.267 8.038 0.229 RESID 43 (T): HA 4.210 4.210 4.122 0.088 RESID 43 (T): H 7.858 7.858 7.727 0.131 RESID 44 (M): HA 4.160 4.160 4.413 -0.253 RESID 44 (M): H 8.002 8.002 7.767 0.235 RESID 45 (L): HA 4.179 4.179 4.017 0.162 RESID 45 (L): H 7.721 7.721 8.136 -0.415 RESID 46 (H): HA 4.526 4.526 4.578 -0.052 RESID 46 (H): H 7.709 7.709 8.157 -0.448 N HA C CA CB H RESID 3 (D): ----- -0.388 ----- ----- ----- -0.180 RESID 4 (K): ----- -0.287 ----- ----- ----- 0.077 RESID 5 (C): ----- -1.102 ----- ----- ----- 0.460 RESID 6 (E): ----- -0.198 ----- ----- ----- -1.042 RESID 7 (D): ----- 0.134 ----- ----- ----- -1.324 RESID 8 (S): ----- 0.134 ----- ----- ----- -0.934 RESID 9 (L): ----- 0.025 ----- ----- ----- -0.355 RESID 10 (R): ----- -0.463 ----- ----- ----- -0.048 RESID 11 (R): ----- -0.417 ----- ----- ----- -0.306 RESID 12 (E): ----- 0.127 ----- ----- ----- 0.412 RESID 13 (I): ----- -0.032 ----- ----- ----- 1.339 RESID 14 (A): ----- -0.130 ----- ----- ----- 0.755 RESID 15 (C): ----- 0.908 ----- ----- ----- 0.468 RESID 16 (T): ----- 0.274 ----- ----- ----- -0.209 RESID 17 (K): ----- -0.071 ----- ----- ----- 0.619 RESID 18 (C): ----- -0.441 ----- ----- ----- 1.727 RESID 19 (R): ----- -0.420 ----- ----- ----- 1.497 RESID 20 (D): ----- -0.068 ----- ----- ----- 0.115 RESID 21 (R): ----- 0.141 ----- ----- ----- -0.234 RESID 22 (V): ----- -0.127 ----- ----- ----- 0.544 RESID 23 (R): ----- 0.037 ----- ----- ----- 0.840 RESID 24 (T): ----- -0.066 ----- ----- ----- -0.411 RESID 25 (D): ----- -0.029 ----- ----- ----- -0.026 RESID 26 (D): ----- 0.207 ----- ----- ----- 0.561 RESID 27 (Y): ----- -0.554 ----- ----- ----- -0.868 RESID 28 (F): ----- -0.253 ----- ----- ----- 1.308 RESID 29 (Y): ----- -0.356 ----- ----- ----- 0.127 RESID 30 (E): ----- -0.267 ----- ----- ----- -0.189 RESID 31 (C): ----- -0.585 ----- ----- ----- 0.729 RESID 32 (C): ----- -0.633 ----- ----- ----- 0.285 RESID 33 (T): ----- 0.134 ----- ----- ----- 0.030 RESID 34 (S): ----- 0.658 ----- ----- ----- 0.180 RESID 35 (E): ----- -0.195 ----- ----- ----- 0.531 RESID 36 (S): ----- -0.311 ----- ----- ----- 0.477 RESID 37 (T): ----- -0.043 ----- ----- ----- 0.144 RESID 38 (F): ----- 0.325 ----- ----- ----- 0.240 RESID 39 (K): ----- -0.414 ----- ----- ----- 0.551 RESID 40 (K): ----- -0.178 ----- ----- ----- -0.982 RESID 41 (C): ----- 0.519 ----- ----- ----- 0.421 RESID 42 (Q): ----- -0.155 ----- ----- ----- 0.229 RESID 43 (T): ----- 0.088 ----- ----- ----- 0.131 RESID 44 (M): ----- -0.253 ----- ----- ----- 0.235 RESID 45 (L): ----- 0.162 ----- ----- ----- -0.415 RESID 46 (H): ----- -0.052 ----- ----- ----- -0.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 45 Average Difference: 0.100 +/- 0.353 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: 0.664 ppm Count: 45 Average Difference: -0.158 +/- 0.652 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.249 0.297 RESID 2 (D): H 8.670 8.670 8.382 0.288 RESID 3 (D): HA 4.203 4.203 4.466 -0.263 RESID 3 (D): H 8.316 8.316 8.275 0.041 RESID 4 (K): HA 4.171 4.171 4.579 -0.408 RESID 4 (K): H 8.295 8.295 8.013 0.282 RESID 5 (C): HA 3.810 3.810 4.613 -0.803 RESID 5 (C): H 8.498 8.498 8.157 0.341 RESID 6 (E): HA 3.949 3.949 4.351 -0.402 RESID 6 (E): H 7.303 7.303 8.605 -1.302 RESID 7 (D): HA 4.683 4.683 4.552 0.131 RESID 7 (D): H 7.084 7.084 8.283 -1.199 RESID 8 (S): HA 4.743 4.743 4.630 0.113 RESID 8 (S): H 7.116 7.116 7.756 -0.640 RESID 9 (L): HA 4.294 4.294 4.334 -0.040 RESID 9 (L): H 8.759 8.759 8.989 -0.230 RESID 10 (R): HA 3.957 3.957 4.422 -0.465 RESID 10 (R): H 8.297 8.297 8.164 0.133 RESID 11 (R): HA 3.837 3.837 4.597 -0.760 RESID 11 (R): H 7.563 7.563 8.310 -0.747 RESID 12 (E): HA 4.263 4.263 4.298 -0.035 RESID 12 (E): H 8.225 8.225 7.697 0.527 RESID 13 (I): HA 3.745 3.745 3.859 -0.114 RESID 13 (I): H 9.074 9.074 7.626 1.448 RESID 14 (A): HA 4.124 4.124 4.295 -0.171 RESID 14 (A): H 7.961 7.961 8.199 -0.238 RESID 15 (C): HA 5.043 5.043 4.393 0.650 RESID 15 (C): H 9.032 9.032 7.636 1.396 RESID 16 (T): HA 3.960 3.960 3.471 0.489 RESID 16 (T): H 8.529 8.529 8.635 -0.106 RESID 17 (K): HA 4.166 4.166 4.234 -0.068 RESID 17 (K): H 8.074 8.074 7.654 0.420 RESID 18 (C): HA 3.785 3.785 4.202 -0.417 RESID 18 (C): H 9.312 9.312 8.118 1.194 RESID 19 (R): HA 3.832 3.832 4.083 -0.251 RESID 19 (R): H 8.724 8.724 7.411 1.313 RESID 20 (D): HA 4.485 4.485 4.323 0.162 RESID 20 (D): H 7.612 7.612 7.732 -0.120 RESID 21 (R): HA 4.304 4.304 4.187 0.117 RESID 21 (R): H 7.375 7.375 7.405 -0.030 RESID 22 (V): HA 3.789 3.789 3.740 0.049 RESID 22 (V): H 7.818 7.818 7.220 0.598 RESID 23 (R): HA 4.068 4.068 3.950 0.118 RESID 23 (R): H 8.440 8.440 8.494 -0.054 RESID 24 (T): HA 4.593 4.593 4.619 -0.026 RESID 24 (T): H 7.101 7.101 7.534 -0.433 RESID 25 (D): HA 4.448 4.448 4.355 0.093 RESID 25 (D): H 8.938 8.938 9.049 -0.111 RESID 26 (D): HA 4.795 4.795 4.531 0.264 RESID 26 (D): H 8.846 8.846 8.784 0.062 RESID 27 (Y): HA 3.757 3.757 4.319 -0.562 RESID 27 (Y): H 7.545 7.545 8.512 -0.967 RESID 28 (F): HA 3.884 3.884 4.109 -0.225 RESID 28 (F): H 9.120 9.120 8.047 1.073 RESID 29 (Y): HA 3.820 3.820 4.309 -0.489 RESID 29 (Y): H 8.282 8.282 7.996 0.286 RESID 30 (E): HA 3.571 3.571 4.173 -0.602 RESID 30 (E): H 7.690 7.690 7.867 -0.177 RESID 31 (C): HA 3.594 3.594 4.140 -0.546 RESID 31 (C): H 8.820 8.820 7.537 1.283 RESID 32 (C): HA 3.855 3.855 4.555 -0.700 RESID 32 (C): H 8.097 8.097 7.849 0.248 RESID 33 (T): HA 4.551 4.551 4.359 0.192 RESID 33 (T): H 7.165 7.165 7.430 -0.265 RESID 34 (S): HA 4.902 4.902 4.252 0.650 RESID 34 (S): H 8.339 8.339 8.619 -0.280 RESID 35 (E): HA 4.172 4.172 4.085 0.087 RESID 35 (E): H 9.263 9.263 9.077 0.186 RESID 36 (S): HA 3.859 3.859 4.218 -0.359 RESID 36 (S): H 8.468 8.468 8.443 0.025 RESID 37 (T): HA 3.899 3.899 4.065 -0.166 RESID 37 (T): H 7.770 7.770 7.400 0.370 RESID 38 (F): HA 4.614 4.614 4.279 0.335 RESID 38 (F): H 8.408 8.408 8.018 0.390 RESID 39 (K): HA 3.789 3.789 4.071 -0.282 RESID 39 (K): H 8.595 8.595 8.625 -0.030 RESID 40 (K): HA 4.050 4.050 4.254 -0.204 RESID 40 (K): H 7.505 7.505 7.583 -0.078 RESID 41 (C): HA 4.676 4.676 4.310 0.366 RESID 41 (C): H 8.204 8.204 7.858 0.346 RESID 42 (Q): HA 3.727 3.727 4.356 -0.629 RESID 42 (Q): H 8.267 8.267 7.786 0.481 RESID 43 (T): HA 4.210 4.210 4.167 0.043 RESID 43 (T): H 7.858 7.858 7.642 0.216 RESID 44 (M): HA 4.160 4.160 4.291 -0.131 RESID 44 (M): H 8.002 8.002 7.702 0.300 RESID 45 (L): HA 4.179 4.179 3.931 0.248 RESID 45 (L): H 7.721 7.721 7.553 0.168 RESID 46 (H): HA 4.526 4.526 4.681 -0.155 RESID 46 (H): H 7.709 7.709 7.693 0.016 N HA C CA CB H RESID 3 (D): ----- -0.263 ----- ----- ----- 0.041 RESID 4 (K): ----- -0.408 ----- ----- ----- 0.282 RESID 5 (C): ----- -0.803 ----- ----- ----- 0.341 RESID 6 (E): ----- -0.402 ----- ----- ----- -1.302 RESID 7 (D): ----- 0.131 ----- ----- ----- -1.199 RESID 8 (S): ----- 0.113 ----- ----- ----- -0.640 RESID 9 (L): ----- -0.040 ----- ----- ----- -0.230 RESID 10 (R): ----- -0.465 ----- ----- ----- 0.133 RESID 11 (R): ----- -0.760 ----- ----- ----- -0.747 RESID 12 (E): ----- -0.035 ----- ----- ----- 0.527 RESID 13 (I): ----- -0.114 ----- ----- ----- 1.448 RESID 14 (A): ----- -0.171 ----- ----- ----- -0.238 RESID 15 (C): ----- 0.650 ----- ----- ----- 1.396 RESID 16 (T): ----- 0.489 ----- ----- ----- -0.106 RESID 17 (K): ----- -0.068 ----- ----- ----- 0.420 RESID 18 (C): ----- -0.417 ----- ----- ----- 1.194 RESID 19 (R): ----- -0.251 ----- ----- ----- 1.313 RESID 20 (D): ----- 0.162 ----- ----- ----- -0.120 RESID 21 (R): ----- 0.117 ----- ----- ----- -0.030 RESID 22 (V): ----- 0.049 ----- ----- ----- 0.598 RESID 23 (R): ----- 0.118 ----- ----- ----- -0.054 RESID 24 (T): ----- -0.026 ----- ----- ----- -0.433 RESID 25 (D): ----- 0.093 ----- ----- ----- -0.111 RESID 26 (D): ----- 0.264 ----- ----- ----- 0.062 RESID 27 (Y): ----- -0.562 ----- ----- ----- -0.967 RESID 28 (F): ----- -0.225 ----- ----- ----- 1.073 RESID 29 (Y): ----- -0.489 ----- ----- ----- 0.286 RESID 30 (E): ----- -0.602 ----- ----- ----- -0.177 RESID 31 (C): ----- -0.546 ----- ----- ----- 1.283 RESID 32 (C): ----- -0.700 ----- ----- ----- 0.248 RESID 33 (T): ----- 0.192 ----- ----- ----- -0.265 RESID 34 (S): ----- 0.650 ----- ----- ----- -0.280 RESID 35 (E): ----- 0.087 ----- ----- ----- 0.186 RESID 36 (S): ----- -0.359 ----- ----- ----- 0.025 RESID 37 (T): ----- -0.166 ----- ----- ----- 0.370 RESID 38 (F): ----- 0.335 ----- ----- ----- 0.390 RESID 39 (K): ----- -0.282 ----- ----- ----- -0.030 RESID 40 (K): ----- -0.204 ----- ----- ----- -0.078 RESID 41 (C): ----- 0.366 ----- ----- ----- 0.346 RESID 42 (Q): ----- -0.629 ----- ----- ----- 0.481 RESID 43 (T): ----- 0.043 ----- ----- ----- 0.216 RESID 44 (M): ----- -0.131 ----- ----- ----- 0.300 RESID 45 (L): ----- 0.248 ----- ----- ----- 0.168 RESID 46 (H): ----- -0.155 ----- ----- ----- 0.016 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 45 Average Difference: 0.108 +/- 0.362 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: 0.626 ppm Count: 45 Average Difference: -0.143 +/- 0.617 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.299 0.247 RESID 2 (D): H 8.670 8.670 8.777 -0.107 RESID 3 (D): HA 4.203 4.203 4.334 -0.131 RESID 3 (D): H 8.316 8.316 8.452 -0.136 RESID 4 (K): HA 4.171 4.171 3.927 0.244 RESID 4 (K): H 8.295 8.295 8.728 -0.433 RESID 5 (C): HA 3.810 3.810 4.625 -0.815 RESID 5 (C): H 8.498 8.498 7.922 0.576 RESID 6 (E): HA 3.949 3.949 4.181 -0.232 RESID 6 (E): H 7.303 7.303 8.506 -1.203 RESID 7 (D): HA 4.683 4.683 4.524 0.159 RESID 7 (D): H 7.084 7.084 8.287 -1.203 RESID 8 (S): HA 4.743 4.743 4.619 0.124 RESID 8 (S): H 7.116 7.116 7.779 -0.663 RESID 9 (L): HA 4.294 4.294 4.164 0.130 RESID 9 (L): H 8.759 8.759 8.879 -0.120 RESID 10 (R): HA 3.957 3.957 4.175 -0.218 RESID 10 (R): H 8.297 8.297 8.486 -0.189 RESID 11 (R): HA 3.837 3.837 4.500 -0.663 RESID 11 (R): H 7.563 7.563 8.241 -0.678 RESID 12 (E): HA 4.263 4.263 4.385 -0.122 RESID 12 (E): H 8.225 8.225 7.718 0.507 RESID 13 (I): HA 3.745 3.745 4.051 -0.306 RESID 13 (I): H 9.074 9.074 7.615 1.459 RESID 14 (A): HA 4.124 4.124 4.319 -0.195 RESID 14 (A): H 7.961 7.961 7.756 0.205 RESID 15 (C): HA 5.043 5.043 4.124 0.919 RESID 15 (C): H 9.032 9.032 8.121 0.911 RESID 16 (T): HA 3.960 3.960 4.220 -0.260 RESID 16 (T): H 8.529 8.529 7.668 0.861 RESID 17 (K): HA 4.166 4.166 3.959 0.207 RESID 17 (K): H 8.074 8.074 7.760 0.314 RESID 18 (C): HA 3.785 3.785 4.138 -0.353 RESID 18 (C): H 9.312 9.312 7.806 1.506 RESID 19 (R): HA 3.832 3.832 4.078 -0.246 RESID 19 (R): H 8.724 8.724 7.489 1.235 RESID 20 (D): HA 4.485 4.485 4.437 0.048 RESID 20 (D): H 7.612 7.612 8.610 -0.998 RESID 21 (R): HA 4.304 4.304 4.153 0.151 RESID 21 (R): H 7.375 7.375 7.273 0.102 RESID 22 (V): HA 3.789 3.789 3.682 0.107 RESID 22 (V): H 7.818 7.818 7.134 0.684 RESID 23 (R): HA 4.068 4.068 3.991 0.077 RESID 23 (R): H 8.440 8.440 8.139 0.301 RESID 24 (T): HA 4.593 4.593 4.675 -0.082 RESID 24 (T): H 7.101 7.101 7.366 -0.265 RESID 25 (D): HA 4.448 4.448 4.272 0.176 RESID 25 (D): H 8.938 8.938 8.983 -0.045 RESID 26 (D): HA 4.795 4.795 4.498 0.297 RESID 26 (D): H 8.846 8.846 8.435 0.411 RESID 27 (Y): HA 3.757 3.757 4.170 -0.413 RESID 27 (Y): H 7.545 7.545 8.708 -1.163 RESID 28 (F): HA 3.884 3.884 4.181 -0.297 RESID 28 (F): H 9.120 9.120 7.957 1.163 RESID 29 (Y): HA 3.820 3.820 4.235 -0.415 RESID 29 (Y): H 8.282 8.282 8.121 0.161 RESID 30 (E): HA 3.571 3.571 4.168 -0.597 RESID 30 (E): H 7.690 7.690 8.311 -0.621 RESID 31 (C): HA 3.594 3.594 4.219 -0.625 RESID 31 (C): H 8.820 8.820 7.751 1.069 RESID 32 (C): HA 3.855 3.855 4.464 -0.609 RESID 32 (C): H 8.097 8.097 8.011 0.086 RESID 33 (T): HA 4.551 4.551 4.187 0.364 RESID 33 (T): H 7.165 7.165 7.499 -0.334 RESID 34 (S): HA 4.902 4.902 4.467 0.435 RESID 34 (S): H 8.339 8.339 8.285 0.054 RESID 35 (E): HA 4.172 4.172 4.031 0.141 RESID 35 (E): H 9.263 9.263 8.947 0.316 RESID 36 (S): HA 3.859 3.859 4.291 -0.432 RESID 36 (S): H 8.468 8.468 8.596 -0.128 RESID 37 (T): HA 3.899 3.899 4.209 -0.310 RESID 37 (T): H 7.770 7.770 8.207 -0.437 RESID 38 (F): HA 4.614 4.614 4.117 0.497 RESID 38 (F): H 8.408 8.408 7.717 0.691 RESID 39 (K): HA 3.789 3.789 4.115 -0.326 RESID 39 (K): H 8.595 8.595 7.859 0.736 RESID 40 (K): HA 4.050 4.050 4.037 0.013 RESID 40 (K): H 7.505 7.505 7.436 0.069 RESID 41 (C): HA 4.676 4.676 4.096 0.581 RESID 41 (C): H 8.204 8.204 7.781 0.423 RESID 42 (Q): HA 3.727 3.727 3.875 -0.148 RESID 42 (Q): H 8.267 8.267 7.688 0.579 RESID 43 (T): HA 4.210 4.210 3.987 0.223 RESID 43 (T): H 7.858 7.858 8.099 -0.241 RESID 44 (M): HA 4.160 4.160 4.327 -0.167 RESID 44 (M): H 8.002 8.002 7.788 0.214 RESID 45 (L): HA 4.179 4.179 4.009 0.170 RESID 45 (L): H 7.721 7.721 7.725 -0.004 RESID 46 (H): HA 4.526 4.526 4.625 -0.099 RESID 46 (H): H 7.709 7.709 7.703 0.006 N HA C CA CB H RESID 3 (D): ----- -0.131 ----- ----- ----- -0.136 RESID 4 (K): ----- 0.244 ----- ----- ----- -0.433 RESID 5 (C): ----- -0.815 ----- ----- ----- 0.576 RESID 6 (E): ----- -0.232 ----- ----- ----- -1.203 RESID 7 (D): ----- 0.159 ----- ----- ----- -1.203 RESID 8 (S): ----- 0.124 ----- ----- ----- -0.663 RESID 9 (L): ----- 0.130 ----- ----- ----- -0.120 RESID 10 (R): ----- -0.218 ----- ----- ----- -0.189 RESID 11 (R): ----- -0.663 ----- ----- ----- -0.678 RESID 12 (E): ----- -0.122 ----- ----- ----- 0.507 RESID 13 (I): ----- -0.306 ----- ----- ----- 1.459 RESID 14 (A): ----- -0.195 ----- ----- ----- 0.205 RESID 15 (C): ----- 0.919 ----- ----- ----- 0.911 RESID 16 (T): ----- -0.260 ----- ----- ----- 0.861 RESID 17 (K): ----- 0.207 ----- ----- ----- 0.314 RESID 18 (C): ----- -0.353 ----- ----- ----- 1.506 RESID 19 (R): ----- -0.246 ----- ----- ----- 1.235 RESID 20 (D): ----- 0.048 ----- ----- ----- -0.998 RESID 21 (R): ----- 0.151 ----- ----- ----- 0.102 RESID 22 (V): ----- 0.107 ----- ----- ----- 0.684 RESID 23 (R): ----- 0.077 ----- ----- ----- 0.301 RESID 24 (T): ----- -0.082 ----- ----- ----- -0.265 RESID 25 (D): ----- 0.176 ----- ----- ----- -0.045 RESID 26 (D): ----- 0.297 ----- ----- ----- 0.411 RESID 27 (Y): ----- -0.413 ----- ----- ----- -1.163 RESID 28 (F): ----- -0.297 ----- ----- ----- 1.163 RESID 29 (Y): ----- -0.415 ----- ----- ----- 0.161 RESID 30 (E): ----- -0.597 ----- ----- ----- -0.621 RESID 31 (C): ----- -0.625 ----- ----- ----- 1.069 RESID 32 (C): ----- -0.609 ----- ----- ----- 0.086 RESID 33 (T): ----- 0.364 ----- ----- ----- -0.334 RESID 34 (S): ----- 0.435 ----- ----- ----- 0.054 RESID 35 (E): ----- 0.141 ----- ----- ----- 0.316 RESID 36 (S): ----- -0.432 ----- ----- ----- -0.128 RESID 37 (T): ----- -0.310 ----- ----- ----- -0.437 RESID 38 (F): ----- 0.497 ----- ----- ----- 0.691 RESID 39 (K): ----- -0.326 ----- ----- ----- 0.736 RESID 40 (K): ----- 0.013 ----- ----- ----- 0.069 RESID 41 (C): ----- 0.581 ----- ----- ----- 0.423 RESID 42 (Q): ----- -0.148 ----- ----- ----- 0.579 RESID 43 (T): ----- 0.223 ----- ----- ----- -0.241 RESID 44 (M): ----- -0.167 ----- ----- ----- 0.214 RESID 45 (L): ----- 0.170 ----- ----- ----- -0.004 RESID 46 (H): ----- -0.099 ----- ----- ----- 0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 45 Average Difference: 0.061 +/- 0.360 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: 0.674 ppm Count: 45 Average Difference: -0.126 +/- 0.669 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.252 0.294 RESID 2 (D): H 8.670 8.670 8.603 0.067 RESID 3 (D): HA 4.203 4.203 4.400 -0.197 RESID 3 (D): H 8.316 8.316 8.621 -0.305 RESID 4 (K): HA 4.171 4.171 4.268 -0.097 RESID 4 (K): H 8.295 8.295 8.180 0.115 RESID 5 (C): HA 3.810 3.810 4.645 -0.835 RESID 5 (C): H 8.498 8.498 7.955 0.543 RESID 6 (E): HA 3.949 3.949 4.044 -0.095 RESID 6 (E): H 7.303 7.303 8.645 -1.342 RESID 7 (D): HA 4.683 4.683 4.573 0.110 RESID 7 (D): H 7.084 7.084 8.203 -1.119 RESID 8 (S): HA 4.743 4.743 4.839 -0.096 RESID 8 (S): H 7.116 7.116 7.791 -0.675 RESID 9 (L): HA 4.294 4.294 4.094 0.200 RESID 9 (L): H 8.759 8.759 8.811 -0.052 RESID 10 (R): HA 3.957 3.957 4.093 -0.136 RESID 10 (R): H 8.297 8.297 8.555 -0.258 RESID 11 (R): HA 3.837 3.837 4.176 -0.339 RESID 11 (R): H 7.563 7.563 7.520 0.043 RESID 12 (E): HA 4.263 4.263 4.116 0.147 RESID 12 (E): H 8.225 8.225 7.510 0.715 RESID 13 (I): HA 3.745 3.745 3.722 0.023 RESID 13 (I): H 9.074 9.074 7.805 1.269 RESID 14 (A): HA 4.124 4.124 4.138 -0.014 RESID 14 (A): H 7.961 7.961 7.644 0.317 RESID 15 (C): HA 5.043 5.043 4.367 0.676 RESID 15 (C): H 9.032 9.032 8.470 0.562 RESID 16 (T): HA 3.960 3.960 4.204 -0.244 RESID 16 (T): H 8.529 8.529 8.455 0.074 RESID 17 (K): HA 4.166 4.166 4.353 -0.187 RESID 17 (K): H 8.074 8.074 7.548 0.526 RESID 18 (C): HA 3.785 3.785 4.249 -0.464 RESID 18 (C): H 9.312 9.312 7.664 1.648 RESID 19 (R): HA 3.832 3.832 4.113 -0.281 RESID 19 (R): H 8.724 8.724 7.845 0.879 RESID 20 (D): HA 4.485 4.485 4.397 0.088 RESID 20 (D): H 7.612 7.612 7.859 -0.247 RESID 21 (R): HA 4.304 4.304 4.083 0.221 RESID 21 (R): H 7.375 7.375 7.784 -0.409 RESID 22 (V): HA 3.789 3.789 4.041 -0.252 RESID 22 (V): H 7.818 7.818 7.204 0.614 RESID 23 (R): HA 4.068 4.068 4.014 0.054 RESID 23 (R): H 8.440 8.440 8.484 -0.044 RESID 24 (T): HA 4.593 4.593 4.606 -0.013 RESID 24 (T): H 7.101 7.101 7.614 -0.513 RESID 25 (D): HA 4.448 4.448 4.345 0.103 RESID 25 (D): H 8.938 8.938 9.033 -0.095 RESID 26 (D): HA 4.795 4.795 4.487 0.308 RESID 26 (D): H 8.846 8.846 8.789 0.057 RESID 27 (Y): HA 3.757 3.757 4.764 -1.007 RESID 27 (Y): H 7.545 7.545 8.346 -0.801 RESID 28 (F): HA 3.884 3.884 4.589 -0.705 RESID 28 (F): H 9.120 9.120 8.136 0.984 RESID 29 (Y): HA 3.820 3.820 3.826 -0.006 RESID 29 (Y): H 8.282 8.282 7.734 0.548 RESID 30 (E): HA 3.571 3.571 4.065 -0.494 RESID 30 (E): H 7.690 7.690 8.480 -0.790 RESID 31 (C): HA 3.594 3.594 4.460 -0.866 RESID 31 (C): H 8.820 8.820 7.273 1.547 RESID 32 (C): HA 3.855 3.855 4.281 -0.426 RESID 32 (C): H 8.097 8.097 7.605 0.492 RESID 33 (T): HA 4.551 4.551 4.255 0.296 RESID 33 (T): H 7.165 7.165 6.773 0.392 RESID 34 (S): HA 4.902 4.902 4.223 0.679 RESID 34 (S): H 8.339 8.339 8.316 0.023 RESID 35 (E): HA 4.172 4.172 4.006 0.166 RESID 35 (E): H 9.263 9.263 8.847 0.416 RESID 36 (S): HA 3.859 3.859 4.244 -0.385 RESID 36 (S): H 8.468 8.468 8.315 0.153 RESID 37 (T): HA 3.899 3.899 4.115 -0.216 RESID 37 (T): H 7.770 7.770 7.544 0.226 RESID 38 (F): HA 4.614 4.614 4.003 0.611 RESID 38 (F): H 8.408 8.408 8.469 -0.061 RESID 39 (K): HA 3.789 3.789 3.774 0.015 RESID 39 (K): H 8.595 8.595 8.544 0.051 RESID 40 (K): HA 4.050 4.050 3.992 0.058 RESID 40 (K): H 7.505 7.505 7.488 0.017 RESID 41 (C): HA 4.676 4.676 3.967 0.709 RESID 41 (C): H 8.204 8.204 8.398 -0.194 RESID 42 (Q): HA 3.727 3.727 3.862 -0.135 RESID 42 (Q): H 8.267 8.267 7.880 0.387 RESID 43 (T): HA 4.210 4.210 3.971 0.239 RESID 43 (T): H 7.858 7.858 8.326 -0.468 RESID 44 (M): HA 4.160 4.160 4.657 -0.497 RESID 44 (M): H 8.002 8.002 7.991 0.011 RESID 45 (L): HA 4.179 4.179 3.915 0.264 RESID 45 (L): H 7.721 7.721 7.648 0.073 RESID 46 (H): HA 4.526 4.526 4.796 -0.270 RESID 46 (H): H 7.709 7.709 7.490 0.219 N HA C CA CB H RESID 3 (D): ----- -0.197 ----- ----- ----- -0.305 RESID 4 (K): ----- -0.097 ----- ----- ----- 0.115 RESID 5 (C): ----- -0.835 ----- ----- ----- 0.543 RESID 6 (E): ----- -0.095 ----- ----- ----- -1.342 RESID 7 (D): ----- 0.110 ----- ----- ----- -1.119 RESID 8 (S): ----- -0.096 ----- ----- ----- -0.675 RESID 9 (L): ----- 0.200 ----- ----- ----- -0.052 RESID 10 (R): ----- -0.136 ----- ----- ----- -0.258 RESID 11 (R): ----- -0.339 ----- ----- ----- 0.043 RESID 12 (E): ----- 0.147 ----- ----- ----- 0.715 RESID 13 (I): ----- 0.023 ----- ----- ----- 1.269 RESID 14 (A): ----- -0.014 ----- ----- ----- 0.317 RESID 15 (C): ----- 0.676 ----- ----- ----- 0.562 RESID 16 (T): ----- -0.244 ----- ----- ----- 0.074 RESID 17 (K): ----- -0.187 ----- ----- ----- 0.526 RESID 18 (C): ----- -0.464 ----- ----- ----- 1.648 RESID 19 (R): ----- -0.281 ----- ----- ----- 0.879 RESID 20 (D): ----- 0.088 ----- ----- ----- -0.247 RESID 21 (R): ----- 0.221 ----- ----- ----- -0.409 RESID 22 (V): ----- -0.252 ----- ----- ----- 0.614 RESID 23 (R): ----- 0.054 ----- ----- ----- -0.044 RESID 24 (T): ----- -0.013 ----- ----- ----- -0.513 RESID 25 (D): ----- 0.103 ----- ----- ----- -0.095 RESID 26 (D): ----- 0.308 ----- ----- ----- 0.057 RESID 27 (Y): ----- -1.007 ----- ----- ----- -0.801 RESID 28 (F): ----- -0.705 ----- ----- ----- 0.984 RESID 29 (Y): ----- -0.006 ----- ----- ----- 0.548 RESID 30 (E): ----- -0.494 ----- ----- ----- -0.790 RESID 31 (C): ----- -0.866 ----- ----- ----- 1.547 RESID 32 (C): ----- -0.426 ----- ----- ----- 0.492 RESID 33 (T): ----- 0.296 ----- ----- ----- 0.392 RESID 34 (S): ----- 0.679 ----- ----- ----- 0.023 RESID 35 (E): ----- 0.166 ----- ----- ----- 0.416 RESID 36 (S): ----- -0.385 ----- ----- ----- 0.153 RESID 37 (T): ----- -0.216 ----- ----- ----- 0.226 RESID 38 (F): ----- 0.611 ----- ----- ----- -0.061 RESID 39 (K): ----- 0.015 ----- ----- ----- 0.051 RESID 40 (K): ----- 0.058 ----- ----- ----- 0.017 RESID 41 (C): ----- 0.709 ----- ----- ----- -0.194 RESID 42 (Q): ----- -0.135 ----- ----- ----- 0.387 RESID 43 (T): ----- 0.239 ----- ----- ----- -0.468 RESID 44 (M): ----- -0.497 ----- ----- ----- 0.011 RESID 45 (L): ----- 0.264 ----- ----- ----- 0.073 RESID 46 (H): ----- -0.270 ----- ----- ----- 0.219 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 45 Average Difference: 0.067 +/- 0.391 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: 0.618 ppm Count: 45 Average Difference: -0.124 +/- 0.613 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.370 0.176 RESID 2 (D): H 8.670 8.670 8.446 0.224 RESID 3 (D): HA 4.203 4.203 4.513 -0.310 RESID 3 (D): H 8.316 8.316 8.217 0.099 RESID 4 (K): HA 4.171 4.171 3.901 0.270 RESID 4 (K): H 8.295 8.295 8.801 -0.506 RESID 5 (C): HA 3.810 3.810 4.686 -0.876 RESID 5 (C): H 8.498 8.498 8.397 0.101 RESID 6 (E): HA 3.949 3.949 3.968 -0.019 RESID 6 (E): H 7.303 7.303 8.628 -1.325 RESID 7 (D): HA 4.683 4.683 4.509 0.174 RESID 7 (D): H 7.084 7.084 8.467 -1.383 RESID 8 (S): HA 4.743 4.743 4.685 0.058 RESID 8 (S): H 7.116 7.116 8.221 -1.105 RESID 9 (L): HA 4.294 4.294 3.947 0.347 RESID 9 (L): H 8.759 8.759 8.810 -0.051 RESID 10 (R): HA 3.957 3.957 4.085 -0.128 RESID 10 (R): H 8.297 8.297 8.034 0.263 RESID 11 (R): HA 3.837 3.837 4.017 -0.180 RESID 11 (R): H 7.563 7.563 8.195 -0.632 RESID 12 (E): HA 4.263 4.263 4.307 -0.044 RESID 12 (E): H 8.225 8.225 7.625 0.600 RESID 13 (I): HA 3.745 3.745 3.734 0.011 RESID 13 (I): H 9.074 9.074 7.468 1.606 RESID 14 (A): HA 4.124 4.124 3.968 0.156 RESID 14 (A): H 7.961 7.961 7.766 0.195 RESID 15 (C): HA 5.043 5.043 3.988 1.055 RESID 15 (C): H 9.032 9.032 8.052 0.980 RESID 16 (T): HA 3.960 3.960 4.286 -0.326 RESID 16 (T): H 8.529 8.529 8.942 -0.413 RESID 17 (K): HA 4.166 4.166 4.143 0.023 RESID 17 (K): H 8.074 8.074 8.270 -0.196 RESID 18 (C): HA 3.785 3.785 4.404 -0.619 RESID 18 (C): H 9.312 9.312 7.761 1.551 RESID 19 (R): HA 3.832 3.832 4.180 -0.348 RESID 19 (R): H 8.724 8.724 8.116 0.608 RESID 20 (D): HA 4.485 4.485 4.433 0.052 RESID 20 (D): H 7.612 7.612 8.645 -1.033 RESID 21 (R): HA 4.304 4.304 4.230 0.074 RESID 21 (R): H 7.375 7.375 7.372 0.003 RESID 22 (V): HA 3.789 3.789 3.944 -0.155 RESID 22 (V): H 7.818 7.818 7.586 0.232 RESID 23 (R): HA 4.068 4.068 3.909 0.159 RESID 23 (R): H 8.440 8.440 8.466 -0.026 RESID 24 (T): HA 4.593 4.593 4.582 0.011 RESID 24 (T): H 7.101 7.101 7.427 -0.326 RESID 25 (D): HA 4.448 4.448 4.435 0.013 RESID 25 (D): H 8.938 8.938 9.083 -0.145 RESID 26 (D): HA 4.795 4.795 4.768 0.028 RESID 26 (D): H 8.846 8.846 8.361 0.485 RESID 27 (Y): HA 3.757 3.757 4.064 -0.307 RESID 27 (Y): H 7.545 7.545 7.793 -0.248 RESID 28 (F): HA 3.884 3.884 4.028 -0.144 RESID 28 (F): H 9.120 9.120 7.909 1.211 RESID 29 (Y): HA 3.820 3.820 4.142 -0.322 RESID 29 (Y): H 8.282 8.282 8.579 -0.297 RESID 30 (E): HA 3.571 3.571 3.941 -0.370 RESID 30 (E): H 7.690 7.690 8.017 -0.327 RESID 31 (C): HA 3.594 3.594 3.721 -0.127 RESID 31 (C): H 8.820 8.820 7.705 1.115 RESID 32 (C): HA 3.855 3.855 4.210 -0.355 RESID 32 (C): H 8.097 8.097 7.581 0.516 RESID 33 (T): HA 4.551 4.551 4.216 0.335 RESID 33 (T): H 7.165 7.165 6.985 0.180 RESID 34 (S): HA 4.902 4.902 4.263 0.639 RESID 34 (S): H 8.339 8.339 8.413 -0.074 RESID 35 (E): HA 4.172 4.172 4.164 0.008 RESID 35 (E): H 9.263 9.263 8.988 0.275 RESID 36 (S): HA 3.859 3.859 4.162 -0.303 RESID 36 (S): H 8.468 8.468 8.587 -0.119 RESID 37 (T): HA 3.899 3.899 3.954 -0.055 RESID 37 (T): H 7.770 7.770 7.862 -0.092 RESID 38 (F): HA 4.614 4.614 4.035 0.579 RESID 38 (F): H 8.408 8.408 7.424 0.984 RESID 39 (K): HA 3.789 3.789 3.894 -0.105 RESID 39 (K): H 8.595 8.595 8.411 0.184 RESID 40 (K): HA 4.050 4.050 4.090 -0.040 RESID 40 (K): H 7.505 7.505 7.619 -0.114 RESID 41 (C): HA 4.676 4.676 4.162 0.514 RESID 41 (C): H 8.204 8.204 7.988 0.216 RESID 42 (Q): HA 3.727 3.727 4.130 -0.403 RESID 42 (Q): H 8.267 8.267 8.249 0.018 RESID 43 (T): HA 4.210 4.210 3.833 0.377 RESID 43 (T): H 7.858 7.858 8.061 -0.203 RESID 44 (M): HA 4.160 4.160 4.195 -0.035 RESID 44 (M): H 8.002 8.002 7.860 0.142 RESID 45 (L): HA 4.179 4.179 3.945 0.234 RESID 45 (L): H 7.721 7.721 7.475 0.246 RESID 46 (H): HA 4.526 4.526 4.593 -0.067 RESID 46 (H): H 7.709 7.709 7.816 -0.107 N HA C CA CB H RESID 3 (D): ----- -0.310 ----- ----- ----- 0.099 RESID 4 (K): ----- 0.270 ----- ----- ----- -0.506 RESID 5 (C): ----- -0.876 ----- ----- ----- 0.101 RESID 6 (E): ----- -0.019 ----- ----- ----- -1.325 RESID 7 (D): ----- 0.174 ----- ----- ----- -1.383 RESID 8 (S): ----- 0.058 ----- ----- ----- -1.105 RESID 9 (L): ----- 0.347 ----- ----- ----- -0.051 RESID 10 (R): ----- -0.128 ----- ----- ----- 0.263 RESID 11 (R): ----- -0.180 ----- ----- ----- -0.632 RESID 12 (E): ----- -0.044 ----- ----- ----- 0.600 RESID 13 (I): ----- 0.011 ----- ----- ----- 1.606 RESID 14 (A): ----- 0.156 ----- ----- ----- 0.195 RESID 15 (C): ----- 1.055 ----- ----- ----- 0.980 RESID 16 (T): ----- -0.326 ----- ----- ----- -0.413 RESID 17 (K): ----- 0.023 ----- ----- ----- -0.196 RESID 18 (C): ----- -0.619 ----- ----- ----- 1.551 RESID 19 (R): ----- -0.348 ----- ----- ----- 0.608 RESID 20 (D): ----- 0.052 ----- ----- ----- -1.033 RESID 21 (R): ----- 0.074 ----- ----- ----- 0.003 RESID 22 (V): ----- -0.155 ----- ----- ----- 0.232 RESID 23 (R): ----- 0.159 ----- ----- ----- -0.026 RESID 24 (T): ----- 0.011 ----- ----- ----- -0.326 RESID 25 (D): ----- 0.013 ----- ----- ----- -0.145 RESID 26 (D): ----- 0.028 ----- ----- ----- 0.485 RESID 27 (Y): ----- -0.307 ----- ----- ----- -0.248 RESID 28 (F): ----- -0.144 ----- ----- ----- 1.211 RESID 29 (Y): ----- -0.322 ----- ----- ----- -0.297 RESID 30 (E): ----- -0.370 ----- ----- ----- -0.327 RESID 31 (C): ----- -0.127 ----- ----- ----- 1.115 RESID 32 (C): ----- -0.355 ----- ----- ----- 0.516 RESID 33 (T): ----- 0.335 ----- ----- ----- 0.180 RESID 34 (S): ----- 0.639 ----- ----- ----- -0.074 RESID 35 (E): ----- 0.008 ----- ----- ----- 0.275 RESID 36 (S): ----- -0.303 ----- ----- ----- -0.119 RESID 37 (T): ----- -0.055 ----- ----- ----- -0.092 RESID 38 (F): ----- 0.579 ----- ----- ----- 0.984 RESID 39 (K): ----- -0.105 ----- ----- ----- 0.184 RESID 40 (K): ----- -0.040 ----- ----- ----- -0.114 RESID 41 (C): ----- 0.514 ----- ----- ----- 0.216 RESID 42 (Q): ----- -0.403 ----- ----- ----- 0.018 RESID 43 (T): ----- 0.377 ----- ----- ----- -0.203 RESID 44 (M): ----- -0.035 ----- ----- ----- 0.142 RESID 45 (L): ----- 0.234 ----- ----- ----- 0.246 RESID 46 (H): ----- -0.067 ----- ----- ----- -0.107 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 45 Average Difference: 0.008 +/- 0.339 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: 0.644 ppm Count: 45 Average Difference: -0.074 +/- 0.647 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.210 0.336 RESID 2 (D): H 8.670 8.670 8.223 0.447 RESID 3 (D): HA 4.203 4.203 4.494 -0.291 RESID 3 (D): H 8.316 8.316 8.238 0.078 RESID 4 (K): HA 4.171 4.171 3.835 0.336 RESID 4 (K): H 8.295 8.295 8.597 -0.302 RESID 5 (C): HA 3.810 3.810 4.585 -0.775 RESID 5 (C): H 8.498 8.498 7.702 0.796 RESID 6 (E): HA 3.949 3.949 4.288 -0.339 RESID 6 (E): H 7.303 7.303 8.060 -0.757 RESID 7 (D): HA 4.683 4.683 4.510 0.173 RESID 7 (D): H 7.084 7.084 8.551 -1.467 RESID 8 (S): HA 4.743 4.743 4.668 0.075 RESID 8 (S): H 7.116 7.116 7.817 -0.701 RESID 9 (L): HA 4.294 4.294 4.181 0.113 RESID 9 (L): H 8.759 8.759 9.016 -0.257 RESID 10 (R): HA 3.957 3.957 4.270 -0.313 RESID 10 (R): H 8.297 8.297 8.394 -0.097 RESID 11 (R): HA 3.837 3.837 4.267 -0.430 RESID 11 (R): H 7.563 7.563 7.634 -0.071 RESID 12 (E): HA 4.263 4.263 4.106 0.157 RESID 12 (E): H 8.225 8.225 8.257 -0.032 RESID 13 (I): HA 3.745 3.745 3.818 -0.073 RESID 13 (I): H 9.074 9.074 7.544 1.530 RESID 14 (A): HA 4.124 4.124 4.193 -0.069 RESID 14 (A): H 7.961 7.961 7.798 0.163 RESID 15 (C): HA 5.043 5.043 4.231 0.812 RESID 15 (C): H 9.032 9.032 8.262 0.770 RESID 16 (T): HA 3.960 3.960 4.381 -0.421 RESID 16 (T): H 8.529 8.529 8.245 0.284 RESID 17 (K): HA 4.166 4.166 4.124 0.042 RESID 17 (K): H 8.074 8.074 7.861 0.213 RESID 18 (C): HA 3.785 3.785 4.323 -0.538 RESID 18 (C): H 9.312 9.312 7.915 1.397 RESID 19 (R): HA 3.832 3.832 4.150 -0.318 RESID 19 (R): H 8.724 8.724 7.722 1.002 RESID 20 (D): HA 4.485 4.485 4.402 0.083 RESID 20 (D): H 7.612 7.612 8.709 -1.097 RESID 21 (R): HA 4.304 4.304 4.136 0.168 RESID 21 (R): H 7.375 7.375 7.496 -0.121 RESID 22 (V): HA 3.789 3.789 4.082 -0.293 RESID 22 (V): H 7.818 7.818 7.023 0.795 RESID 23 (R): HA 4.068 4.068 4.043 0.025 RESID 23 (R): H 8.440 8.440 8.236 0.204 RESID 24 (T): HA 4.593 4.593 4.536 0.057 RESID 24 (T): H 7.101 7.101 7.835 -0.734 RESID 25 (D): HA 4.448 4.448 4.356 0.092 RESID 25 (D): H 8.938 8.938 8.981 -0.043 RESID 26 (D): HA 4.795 4.795 4.711 0.084 RESID 26 (D): H 8.846 8.846 7.884 0.962 RESID 27 (Y): HA 3.757 3.757 4.422 -0.665 RESID 27 (Y): H 7.545 7.545 8.275 -0.730 RESID 28 (F): HA 3.884 3.884 4.077 -0.193 RESID 28 (F): H 9.120 9.120 8.364 0.756 RESID 29 (Y): HA 3.820 3.820 4.146 -0.326 RESID 29 (Y): H 8.282 8.282 8.476 -0.194 RESID 30 (E): HA 3.571 3.571 4.130 -0.559 RESID 30 (E): H 7.690 7.690 7.652 0.038 RESID 31 (C): HA 3.594 3.594 3.887 -0.293 RESID 31 (C): H 8.820 8.820 8.150 0.670 RESID 32 (C): HA 3.855 3.855 4.317 -0.462 RESID 32 (C): H 8.097 8.097 7.581 0.516 RESID 33 (T): HA 4.551 4.551 4.251 0.300 RESID 33 (T): H 7.165 7.165 6.921 0.244 RESID 34 (S): HA 4.902 4.902 4.344 0.558 RESID 34 (S): H 8.339 8.339 8.517 -0.178 RESID 35 (E): HA 4.172 4.172 4.140 0.032 RESID 35 (E): H 9.263 9.263 8.999 0.264 RESID 36 (S): HA 3.859 3.859 4.204 -0.345 RESID 36 (S): H 8.468 8.468 7.885 0.583 RESID 37 (T): HA 3.899 3.899 4.080 -0.181 RESID 37 (T): H 7.770 7.770 7.985 -0.215 RESID 38 (F): HA 4.614 4.614 4.213 0.401 RESID 38 (F): H 8.408 8.408 7.627 0.781 RESID 39 (K): HA 3.789 3.789 4.106 -0.317 RESID 39 (K): H 8.595 8.595 7.715 0.880 RESID 40 (K): HA 4.050 4.050 4.020 0.030 RESID 40 (K): H 7.505 7.505 7.501 0.004 RESID 41 (C): HA 4.676 4.676 4.321 0.355 RESID 41 (C): H 8.204 8.204 7.819 0.385 RESID 42 (Q): HA 3.727 3.727 4.037 -0.310 RESID 42 (Q): H 8.267 8.267 8.135 0.132 RESID 43 (T): HA 4.210 4.210 4.131 0.079 RESID 43 (T): H 7.858 7.858 8.370 -0.512 RESID 44 (M): HA 4.160 4.160 4.240 -0.080 RESID 44 (M): H 8.002 8.002 7.704 0.298 RESID 45 (L): HA 4.179 4.179 3.952 0.227 RESID 45 (L): H 7.721 7.721 7.934 -0.213 RESID 46 (H): HA 4.526 4.526 4.416 0.110 RESID 46 (H): H 7.709 7.709 7.636 0.073 N HA C CA CB H RESID 3 (D): ----- -0.291 ----- ----- ----- 0.078 RESID 4 (K): ----- 0.336 ----- ----- ----- -0.302 RESID 5 (C): ----- -0.775 ----- ----- ----- 0.796 RESID 6 (E): ----- -0.339 ----- ----- ----- -0.757 RESID 7 (D): ----- 0.173 ----- ----- ----- -1.467 RESID 8 (S): ----- 0.075 ----- ----- ----- -0.701 RESID 9 (L): ----- 0.113 ----- ----- ----- -0.257 RESID 10 (R): ----- -0.313 ----- ----- ----- -0.097 RESID 11 (R): ----- -0.430 ----- ----- ----- -0.071 RESID 12 (E): ----- 0.157 ----- ----- ----- -0.032 RESID 13 (I): ----- -0.073 ----- ----- ----- 1.530 RESID 14 (A): ----- -0.069 ----- ----- ----- 0.163 RESID 15 (C): ----- 0.812 ----- ----- ----- 0.770 RESID 16 (T): ----- -0.421 ----- ----- ----- 0.284 RESID 17 (K): ----- 0.042 ----- ----- ----- 0.213 RESID 18 (C): ----- -0.538 ----- ----- ----- 1.397 RESID 19 (R): ----- -0.318 ----- ----- ----- 1.002 RESID 20 (D): ----- 0.083 ----- ----- ----- -1.097 RESID 21 (R): ----- 0.168 ----- ----- ----- -0.121 RESID 22 (V): ----- -0.293 ----- ----- ----- 0.795 RESID 23 (R): ----- 0.025 ----- ----- ----- 0.204 RESID 24 (T): ----- 0.057 ----- ----- ----- -0.734 RESID 25 (D): ----- 0.092 ----- ----- ----- -0.043 RESID 26 (D): ----- 0.084 ----- ----- ----- 0.962 RESID 27 (Y): ----- -0.665 ----- ----- ----- -0.730 RESID 28 (F): ----- -0.193 ----- ----- ----- 0.756 RESID 29 (Y): ----- -0.326 ----- ----- ----- -0.194 RESID 30 (E): ----- -0.559 ----- ----- ----- 0.038 RESID 31 (C): ----- -0.293 ----- ----- ----- 0.670 RESID 32 (C): ----- -0.462 ----- ----- ----- 0.516 RESID 33 (T): ----- 0.300 ----- ----- ----- 0.244 RESID 34 (S): ----- 0.558 ----- ----- ----- -0.178 RESID 35 (E): ----- 0.032 ----- ----- ----- 0.264 RESID 36 (S): ----- -0.345 ----- ----- ----- 0.583 RESID 37 (T): ----- -0.181 ----- ----- ----- -0.215 RESID 38 (F): ----- 0.401 ----- ----- ----- 0.781 RESID 39 (K): ----- -0.317 ----- ----- ----- 0.880 RESID 40 (K): ----- 0.030 ----- ----- ----- 0.004 RESID 41 (C): ----- 0.355 ----- ----- ----- 0.385 RESID 42 (Q): ----- -0.310 ----- ----- ----- 0.132 RESID 43 (T): ----- 0.079 ----- ----- ----- -0.512 RESID 44 (M): ----- -0.080 ----- ----- ----- 0.298 RESID 45 (L): ----- 0.227 ----- ----- ----- -0.213 RESID 46 (H): ----- 0.110 ----- ----- ----- 0.073 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 45 Average Difference: 0.065 +/- 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: 0.632 ppm Count: 45 Average Difference: -0.145 +/- 0.622 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.437 0.109 RESID 2 (D): H 8.670 8.670 8.228 0.442 RESID 3 (D): HA 4.203 4.203 4.458 -0.255 RESID 3 (D): H 8.316 8.316 8.293 0.023 RESID 4 (K): HA 4.171 4.171 4.394 -0.223 RESID 4 (K): H 8.295 8.295 8.364 -0.069 RESID 5 (C): HA 3.810 3.810 4.646 -0.836 RESID 5 (C): H 8.498 8.498 8.177 0.321 RESID 6 (E): HA 3.949 3.949 4.205 -0.256 RESID 6 (E): H 7.303 7.303 8.530 -1.227 RESID 7 (D): HA 4.683 4.683 4.619 0.064 RESID 7 (D): H 7.084 7.084 8.480 -1.396 RESID 8 (S): HA 4.743 4.743 4.716 0.027 RESID 8 (S): H 7.116 7.116 7.543 -0.427 RESID 9 (L): HA 4.294 4.294 3.946 0.348 RESID 9 (L): H 8.759 8.759 8.978 -0.219 RESID 10 (R): HA 3.957 3.957 4.187 -0.230 RESID 10 (R): H 8.297 8.297 8.388 -0.091 RESID 11 (R): HA 3.837 3.837 4.205 -0.368 RESID 11 (R): H 7.563 7.563 7.869 -0.306 RESID 12 (E): HA 4.263 4.263 4.326 -0.063 RESID 12 (E): H 8.225 8.225 7.473 0.752 RESID 13 (I): HA 3.745 3.745 3.819 -0.074 RESID 13 (I): H 9.074 9.074 7.509 1.565 RESID 14 (A): HA 4.124 4.124 4.080 0.044 RESID 14 (A): H 7.961 7.961 7.818 0.143 RESID 15 (C): HA 5.043 5.043 4.016 1.027 RESID 15 (C): H 9.032 9.032 7.842 1.190 RESID 16 (T): HA 3.960 3.960 4.209 -0.249 RESID 16 (T): H 8.529 8.529 7.884 0.645 RESID 17 (K): HA 4.166 4.166 4.023 0.143 RESID 17 (K): H 8.074 8.074 7.933 0.141 RESID 18 (C): HA 3.785 3.785 4.278 -0.493 RESID 18 (C): H 9.312 9.312 7.974 1.338 RESID 19 (R): HA 3.832 3.832 4.163 -0.331 RESID 19 (R): H 8.724 8.724 7.747 0.977 RESID 20 (D): HA 4.485 4.485 4.449 0.036 RESID 20 (D): H 7.612 7.612 8.661 -1.049 RESID 21 (R): HA 4.304 4.304 4.175 0.129 RESID 21 (R): H 7.375 7.375 7.249 0.126 RESID 22 (V): HA 3.789 3.789 3.765 0.024 RESID 22 (V): H 7.818 7.818 7.298 0.520 RESID 23 (R): HA 4.068 4.068 3.994 0.074 RESID 23 (R): H 8.440 8.440 8.553 -0.113 RESID 24 (T): HA 4.593 4.593 4.607 -0.014 RESID 24 (T): H 7.101 7.101 7.501 -0.400 RESID 25 (D): HA 4.448 4.448 4.359 0.089 RESID 25 (D): H 8.938 8.938 9.040 -0.102 RESID 26 (D): HA 4.795 4.795 4.515 0.280 RESID 26 (D): H 8.846 8.846 8.486 0.360 RESID 27 (Y): HA 3.757 3.757 4.247 -0.490 RESID 27 (Y): H 7.545 7.545 8.743 -1.198 RESID 28 (F): HA 3.884 3.884 4.077 -0.193 RESID 28 (F): H 9.120 9.120 8.015 1.105 RESID 29 (Y): HA 3.820 3.820 4.299 -0.479 RESID 29 (Y): H 8.282 8.282 8.273 0.009 RESID 30 (E): HA 3.571 3.571 4.114 -0.543 RESID 30 (E): H 7.690 7.690 8.107 -0.417 RESID 31 (C): HA 3.594 3.594 4.064 -0.470 RESID 31 (C): H 8.820 8.820 7.735 1.085 RESID 32 (C): HA 3.855 3.855 4.693 -0.838 RESID 32 (C): H 8.097 8.097 7.734 0.363 RESID 33 (T): HA 4.551 4.551 4.206 0.345 RESID 33 (T): H 7.165 7.165 7.483 -0.318 RESID 34 (S): HA 4.902 4.902 4.183 0.719 RESID 34 (S): H 8.339 8.339 8.264 0.075 RESID 35 (E): HA 4.172 4.172 4.111 0.061 RESID 35 (E): H 9.263 9.263 9.041 0.222 RESID 36 (S): HA 3.859 3.859 4.128 -0.269 RESID 36 (S): H 8.468 8.468 8.562 -0.094 RESID 37 (T): HA 3.899 3.899 4.042 -0.143 RESID 37 (T): H 7.770 7.770 7.606 0.164 RESID 38 (F): HA 4.614 4.614 4.106 0.508 RESID 38 (F): H 8.408 8.408 8.384 0.024 RESID 39 (K): HA 3.789 3.789 3.963 -0.174 RESID 39 (K): H 8.595 8.595 8.049 0.546 RESID 40 (K): HA 4.050 4.050 4.068 -0.018 RESID 40 (K): H 7.505 7.505 7.527 -0.022 RESID 41 (C): HA 4.676 4.676 4.257 0.419 RESID 41 (C): H 8.204 8.204 7.967 0.237 RESID 42 (Q): HA 3.727 3.727 3.967 -0.240 RESID 42 (Q): H 8.267 8.267 7.880 0.387 RESID 43 (T): HA 4.210 4.210 4.089 0.121 RESID 43 (T): H 7.858 7.858 7.690 0.168 RESID 44 (M): HA 4.160 4.160 4.408 -0.248 RESID 44 (M): H 8.002 8.002 7.663 0.339 RESID 45 (L): HA 4.179 4.179 4.212 -0.033 RESID 45 (L): H 7.721 7.721 7.440 0.281 RESID 46 (H): HA 4.526 4.526 4.627 -0.101 RESID 46 (H): H 7.709 7.709 7.520 0.189 N HA C CA CB H RESID 3 (D): ----- -0.255 ----- ----- ----- 0.023 RESID 4 (K): ----- -0.223 ----- ----- ----- -0.069 RESID 5 (C): ----- -0.836 ----- ----- ----- 0.321 RESID 6 (E): ----- -0.256 ----- ----- ----- -1.227 RESID 7 (D): ----- 0.064 ----- ----- ----- -1.396 RESID 8 (S): ----- 0.027 ----- ----- ----- -0.427 RESID 9 (L): ----- 0.348 ----- ----- ----- -0.219 RESID 10 (R): ----- -0.230 ----- ----- ----- -0.091 RESID 11 (R): ----- -0.368 ----- ----- ----- -0.306 RESID 12 (E): ----- -0.063 ----- ----- ----- 0.752 RESID 13 (I): ----- -0.074 ----- ----- ----- 1.565 RESID 14 (A): ----- 0.044 ----- ----- ----- 0.143 RESID 15 (C): ----- 1.027 ----- ----- ----- 1.190 RESID 16 (T): ----- -0.249 ----- ----- ----- 0.645 RESID 17 (K): ----- 0.143 ----- ----- ----- 0.141 RESID 18 (C): ----- -0.493 ----- ----- ----- 1.338 RESID 19 (R): ----- -0.331 ----- ----- ----- 0.977 RESID 20 (D): ----- 0.036 ----- ----- ----- -1.049 RESID 21 (R): ----- 0.129 ----- ----- ----- 0.126 RESID 22 (V): ----- 0.024 ----- ----- ----- 0.520 RESID 23 (R): ----- 0.074 ----- ----- ----- -0.113 RESID 24 (T): ----- -0.014 ----- ----- ----- -0.400 RESID 25 (D): ----- 0.089 ----- ----- ----- -0.102 RESID 26 (D): ----- 0.280 ----- ----- ----- 0.360 RESID 27 (Y): ----- -0.490 ----- ----- ----- -1.198 RESID 28 (F): ----- -0.193 ----- ----- ----- 1.105 RESID 29 (Y): ----- -0.479 ----- ----- ----- 0.009 RESID 30 (E): ----- -0.543 ----- ----- ----- -0.417 RESID 31 (C): ----- -0.470 ----- ----- ----- 1.085 RESID 32 (C): ----- -0.838 ----- ----- ----- 0.363 RESID 33 (T): ----- 0.345 ----- ----- ----- -0.318 RESID 34 (S): ----- 0.719 ----- ----- ----- 0.075 RESID 35 (E): ----- 0.061 ----- ----- ----- 0.222 RESID 36 (S): ----- -0.269 ----- ----- ----- -0.094 RESID 37 (T): ----- -0.143 ----- ----- ----- 0.164 RESID 38 (F): ----- 0.508 ----- ----- ----- 0.024 RESID 39 (K): ----- -0.174 ----- ----- ----- 0.546 RESID 40 (K): ----- -0.018 ----- ----- ----- -0.022 RESID 41 (C): ----- 0.419 ----- ----- ----- 0.237 RESID 42 (Q): ----- -0.240 ----- ----- ----- 0.387 RESID 43 (T): ----- 0.121 ----- ----- ----- 0.168 RESID 44 (M): ----- -0.248 ----- ----- ----- 0.339 RESID 45 (L): ----- -0.033 ----- ----- ----- 0.281 RESID 46 (H): ----- -0.101 ----- ----- ----- 0.189 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 45 Average Difference: 0.068 +/- 0.359 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: 0.641 ppm Count: 45 Average Difference: -0.140 +/- 0.633 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.328 0.218 RESID 2 (D): H 8.670 8.670 8.521 0.149 RESID 3 (D): HA 4.203 4.203 4.393 -0.190 RESID 3 (D): H 8.316 8.316 8.334 -0.018 RESID 4 (K): HA 4.171 4.171 3.974 0.197 RESID 4 (K): H 8.295 8.295 7.797 0.498 RESID 5 (C): HA 3.810 3.810 4.161 -0.351 RESID 5 (C): H 8.498 8.498 8.941 -0.443 RESID 6 (E): HA 3.949 3.949 4.345 -0.396 RESID 6 (E): H 7.303 7.303 8.255 -0.952 RESID 7 (D): HA 4.683 4.683 4.764 -0.081 RESID 7 (D): H 7.084 7.084 8.291 -1.207 RESID 8 (S): HA 4.743 4.743 4.768 -0.025 RESID 8 (S): H 7.116 7.116 7.766 -0.650 RESID 9 (L): HA 4.294 4.294 4.368 -0.074 RESID 9 (L): H 8.759 8.759 8.736 0.023 RESID 10 (R): HA 3.957 3.957 4.138 -0.181 RESID 10 (R): H 8.297 8.297 8.247 0.050 RESID 11 (R): HA 3.837 3.837 4.521 -0.684 RESID 11 (R): H 7.563 7.563 8.042 -0.479 RESID 12 (E): HA 4.263 4.263 4.325 -0.062 RESID 12 (E): H 8.225 8.225 8.135 0.090 RESID 13 (I): HA 3.745 3.745 3.894 -0.149 RESID 13 (I): H 9.074 9.074 8.181 0.893 RESID 14 (A): HA 4.124 4.124 4.304 -0.180 RESID 14 (A): H 7.961 7.961 8.123 -0.162 RESID 15 (C): HA 5.043 5.043 4.349 0.694 RESID 15 (C): H 9.032 9.032 8.024 1.008 RESID 16 (T): HA 3.960 3.960 4.217 -0.257 RESID 16 (T): H 8.529 8.529 8.046 0.483 RESID 17 (K): HA 4.166 4.166 4.354 -0.188 RESID 17 (K): H 8.074 8.074 8.195 -0.121 RESID 18 (C): HA 3.785 3.785 4.484 -0.699 RESID 18 (C): H 9.312 9.312 8.029 1.283 RESID 19 (R): HA 3.832 3.832 4.256 -0.424 RESID 19 (R): H 8.724 8.724 7.824 0.900 RESID 20 (D): HA 4.485 4.485 4.397 0.088 RESID 20 (D): H 7.612 7.612 7.939 -0.327 RESID 21 (R): HA 4.304 4.304 4.156 0.148 RESID 21 (R): H 7.375 7.375 7.395 -0.020 RESID 22 (V): HA 3.789 3.789 4.096 -0.307 RESID 22 (V): H 7.818 7.818 7.549 0.269 RESID 23 (R): HA 4.068 4.068 4.013 0.055 RESID 23 (R): H 8.440 8.440 8.103 0.337 RESID 24 (T): HA 4.593 4.593 4.627 -0.034 RESID 24 (T): H 7.101 7.101 7.425 -0.324 RESID 25 (D): HA 4.448 4.448 4.377 0.071 RESID 25 (D): H 8.938 8.938 9.043 -0.105 RESID 26 (D): HA 4.795 4.795 4.501 0.294 RESID 26 (D): H 8.846 8.846 8.784 0.062 RESID 27 (Y): HA 3.757 3.757 4.413 -0.656 RESID 27 (Y): H 7.545 7.545 8.342 -0.797 RESID 28 (F): HA 3.884 3.884 4.403 -0.519 RESID 28 (F): H 9.120 9.120 8.059 1.061 RESID 29 (Y): HA 3.820 3.820 3.736 0.084 RESID 29 (Y): H 8.282 8.282 7.861 0.421 RESID 30 (E): HA 3.571 3.571 3.911 -0.340 RESID 30 (E): H 7.690 7.690 8.143 -0.453 RESID 31 (C): HA 3.594 3.594 3.813 -0.219 RESID 31 (C): H 8.820 8.820 7.785 1.035 RESID 32 (C): HA 3.855 3.855 4.314 -0.459 RESID 32 (C): H 8.097 8.097 7.283 0.814 RESID 33 (T): HA 4.551 4.551 4.428 0.123 RESID 33 (T): H 7.165 7.165 7.177 -0.012 RESID 34 (S): HA 4.902 4.902 4.257 0.645 RESID 34 (S): H 8.339 8.339 8.649 -0.310 RESID 35 (E): HA 4.172 4.172 4.243 -0.071 RESID 35 (E): H 9.263 9.263 8.735 0.528 RESID 36 (S): HA 3.859 3.859 4.458 -0.599 RESID 36 (S): H 8.468 8.468 8.178 0.290 RESID 37 (T): HA 3.899 3.899 4.060 -0.161 RESID 37 (T): H 7.770 7.770 8.357 -0.587 RESID 38 (F): HA 4.614 4.614 4.122 0.492 RESID 38 (F): H 8.408 8.408 7.938 0.470 RESID 39 (K): HA 3.789 3.789 4.035 -0.246 RESID 39 (K): H 8.595 8.595 8.055 0.540 RESID 40 (K): HA 4.050 4.050 4.022 0.028 RESID 40 (K): H 7.505 7.505 7.818 -0.313 RESID 41 (C): HA 4.676 4.676 4.460 0.216 RESID 41 (C): H 8.204 8.204 7.646 0.558 RESID 42 (Q): HA 3.727 3.727 4.061 -0.334 RESID 42 (Q): H 8.267 8.267 8.398 -0.131 RESID 43 (T): HA 4.210 4.210 4.393 -0.183 RESID 43 (T): H 7.858 7.858 8.789 -0.931 RESID 44 (M): HA 4.160 4.160 4.373 -0.213 RESID 44 (M): H 8.002 8.002 7.540 0.462 RESID 45 (L): HA 4.179 4.179 4.148 0.031 RESID 45 (L): H 7.721 7.721 7.513 0.208 RESID 46 (H): HA 4.526 4.526 4.677 -0.151 RESID 46 (H): H 7.709 7.709 7.703 0.006 N HA C CA CB H RESID 3 (D): ----- -0.190 ----- ----- ----- -0.018 RESID 4 (K): ----- 0.197 ----- ----- ----- 0.498 RESID 5 (C): ----- -0.351 ----- ----- ----- -0.443 RESID 6 (E): ----- -0.396 ----- ----- ----- -0.952 RESID 7 (D): ----- -0.081 ----- ----- ----- -1.207 RESID 8 (S): ----- -0.025 ----- ----- ----- -0.650 RESID 9 (L): ----- -0.074 ----- ----- ----- 0.023 RESID 10 (R): ----- -0.181 ----- ----- ----- 0.050 RESID 11 (R): ----- -0.684 ----- ----- ----- -0.479 RESID 12 (E): ----- -0.062 ----- ----- ----- 0.090 RESID 13 (I): ----- -0.149 ----- ----- ----- 0.893 RESID 14 (A): ----- -0.180 ----- ----- ----- -0.162 RESID 15 (C): ----- 0.694 ----- ----- ----- 1.008 RESID 16 (T): ----- -0.257 ----- ----- ----- 0.483 RESID 17 (K): ----- -0.188 ----- ----- ----- -0.121 RESID 18 (C): ----- -0.699 ----- ----- ----- 1.283 RESID 19 (R): ----- -0.424 ----- ----- ----- 0.900 RESID 20 (D): ----- 0.088 ----- ----- ----- -0.327 RESID 21 (R): ----- 0.148 ----- ----- ----- -0.020 RESID 22 (V): ----- -0.307 ----- ----- ----- 0.269 RESID 23 (R): ----- 0.055 ----- ----- ----- 0.337 RESID 24 (T): ----- -0.034 ----- ----- ----- -0.324 RESID 25 (D): ----- 0.071 ----- ----- ----- -0.105 RESID 26 (D): ----- 0.294 ----- ----- ----- 0.062 RESID 27 (Y): ----- -0.656 ----- ----- ----- -0.797 RESID 28 (F): ----- -0.519 ----- ----- ----- 1.061 RESID 29 (Y): ----- 0.084 ----- ----- ----- 0.421 RESID 30 (E): ----- -0.340 ----- ----- ----- -0.453 RESID 31 (C): ----- -0.219 ----- ----- ----- 1.035 RESID 32 (C): ----- -0.459 ----- ----- ----- 0.814 RESID 33 (T): ----- 0.123 ----- ----- ----- -0.012 RESID 34 (S): ----- 0.645 ----- ----- ----- -0.310 RESID 35 (E): ----- -0.071 ----- ----- ----- 0.528 RESID 36 (S): ----- -0.599 ----- ----- ----- 0.290 RESID 37 (T): ----- -0.161 ----- ----- ----- -0.587 RESID 38 (F): ----- 0.492 ----- ----- ----- 0.470 RESID 39 (K): ----- -0.246 ----- ----- ----- 0.540 RESID 40 (K): ----- 0.028 ----- ----- ----- -0.313 RESID 41 (C): ----- 0.216 ----- ----- ----- 0.558 RESID 42 (Q): ----- -0.334 ----- ----- ----- -0.131 RESID 43 (T): ----- -0.183 ----- ----- ----- -0.931 RESID 44 (M): ----- -0.213 ----- ----- ----- 0.462 RESID 45 (L): ----- 0.031 ----- ----- ----- 0.208 RESID 46 (H): ----- -0.151 ----- ----- ----- 0.006 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 45 Average Difference: 0.112 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.581 ppm Count: 45 Average Difference: -0.091 +/- 0.580 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.234 0.312 RESID 2 (D): H 8.670 8.670 8.788 -0.118 RESID 3 (D): HA 4.203 4.203 4.334 -0.131 RESID 3 (D): H 8.316 8.316 8.353 -0.037 RESID 4 (K): HA 4.171 4.171 4.316 -0.145 RESID 4 (K): H 8.295 8.295 7.917 0.378 RESID 5 (C): HA 3.810 3.810 4.235 -0.425 RESID 5 (C): H 8.498 8.498 8.981 -0.483 RESID 6 (E): HA 3.949 3.949 4.343 -0.394 RESID 6 (E): H 7.303 7.303 8.431 -1.128 RESID 7 (D): HA 4.683 4.683 4.706 -0.023 RESID 7 (D): H 7.084 7.084 8.393 -1.309 RESID 8 (S): HA 4.743 4.743 4.503 0.240 RESID 8 (S): H 7.116 7.116 8.046 -0.930 RESID 9 (L): HA 4.294 4.294 4.199 0.095 RESID 9 (L): H 8.759 8.759 8.213 0.546 RESID 10 (R): HA 3.957 3.957 4.461 -0.504 RESID 10 (R): H 8.297 8.297 8.173 0.124 RESID 11 (R): HA 3.837 3.837 4.694 -0.857 RESID 11 (R): H 7.563 7.563 8.141 -0.578 RESID 12 (E): HA 4.263 4.263 4.404 -0.141 RESID 12 (E): H 8.225 8.225 8.157 0.068 RESID 13 (I): HA 3.745 3.745 3.972 -0.227 RESID 13 (I): H 9.074 9.074 8.489 0.585 RESID 14 (A): HA 4.124 4.124 4.320 -0.196 RESID 14 (A): H 7.961 7.961 7.981 -0.020 RESID 15 (C): HA 5.043 5.043 4.155 0.888 RESID 15 (C): H 9.032 9.032 7.975 1.057 RESID 16 (T): HA 3.960 3.960 4.268 -0.308 RESID 16 (T): H 8.529 8.529 8.149 0.380 RESID 17 (K): HA 4.166 4.166 4.260 -0.094 RESID 17 (K): H 8.074 8.074 7.849 0.225 RESID 18 (C): HA 3.785 3.785 4.246 -0.461 RESID 18 (C): H 9.312 9.312 7.737 1.575 RESID 19 (R): HA 3.832 3.832 4.136 -0.304 RESID 19 (R): H 8.724 8.724 7.985 0.739 RESID 20 (D): HA 4.485 4.485 4.411 0.074 RESID 20 (D): H 7.612 7.612 7.901 -0.289 RESID 21 (R): HA 4.304 4.304 4.129 0.175 RESID 21 (R): H 7.375 7.375 7.689 -0.314 RESID 22 (V): HA 3.789 3.789 3.764 0.025 RESID 22 (V): H 7.818 7.818 7.477 0.341 RESID 23 (R): HA 4.068 4.068 4.042 0.026 RESID 23 (R): H 8.440 8.440 8.245 0.195 RESID 24 (T): HA 4.593 4.593 4.656 -0.063 RESID 24 (T): H 7.101 7.101 7.521 -0.420 RESID 25 (D): HA 4.448 4.448 4.366 0.082 RESID 25 (D): H 8.938 8.938 9.028 -0.090 RESID 26 (D): HA 4.795 4.795 4.614 0.181 RESID 26 (D): H 8.846 8.846 8.635 0.211 RESID 27 (Y): HA 3.757 3.757 4.426 -0.669 RESID 27 (Y): H 7.545 7.545 8.442 -0.897 RESID 28 (F): HA 3.884 3.884 4.211 -0.327 RESID 28 (F): H 9.120 9.120 7.586 1.534 RESID 29 (Y): HA 3.820 3.820 3.977 -0.157 RESID 29 (Y): H 8.282 8.282 8.166 0.116 RESID 30 (E): HA 3.571 3.571 3.836 -0.265 RESID 30 (E): H 7.690 7.690 8.328 -0.638 RESID 31 (C): HA 3.594 3.594 3.932 -0.338 RESID 31 (C): H 8.820 8.820 7.548 1.272 RESID 32 (C): HA 3.855 3.855 4.477 -0.622 RESID 32 (C): H 8.097 8.097 7.293 0.804 RESID 33 (T): HA 4.551 4.551 4.096 0.455 RESID 33 (T): H 7.165 7.165 6.968 0.197 RESID 34 (S): HA 4.902 4.902 4.227 0.675 RESID 34 (S): H 8.339 8.339 8.329 0.010 RESID 35 (E): HA 4.172 4.172 4.139 0.033 RESID 35 (E): H 9.263 9.263 8.872 0.391 RESID 36 (S): HA 3.859 3.859 4.170 -0.311 RESID 36 (S): H 8.468 8.468 7.963 0.505 RESID 37 (T): HA 3.899 3.899 4.245 -0.346 RESID 37 (T): H 7.770 7.770 7.906 -0.136 RESID 38 (F): HA 4.614 4.614 4.174 0.440 RESID 38 (F): H 8.408 8.408 7.598 0.810 RESID 39 (K): HA 3.789 3.789 3.959 -0.170 RESID 39 (K): H 8.595 8.595 8.555 0.040 RESID 40 (K): HA 4.050 4.050 4.015 0.035 RESID 40 (K): H 7.505 7.505 7.624 -0.119 RESID 41 (C): HA 4.676 4.676 4.212 0.464 RESID 41 (C): H 8.204 8.204 7.707 0.497 RESID 42 (Q): HA 3.727 3.727 4.171 -0.444 RESID 42 (Q): H 8.267 8.267 8.080 0.187 RESID 43 (T): HA 4.210 4.210 4.116 0.094 RESID 43 (T): H 7.858 7.858 7.761 0.096 RESID 44 (M): HA 4.160 4.160 4.350 -0.190 RESID 44 (M): H 8.002 8.002 7.679 0.323 RESID 45 (L): HA 4.179 4.179 4.130 0.049 RESID 45 (L): H 7.721 7.721 7.368 0.353 RESID 46 (H): HA 4.526 4.526 4.653 -0.127 RESID 46 (H): H 7.709 7.709 7.762 -0.053 N HA C CA CB H RESID 3 (D): ----- -0.131 ----- ----- ----- -0.037 RESID 4 (K): ----- -0.145 ----- ----- ----- 0.378 RESID 5 (C): ----- -0.425 ----- ----- ----- -0.483 RESID 6 (E): ----- -0.394 ----- ----- ----- -1.128 RESID 7 (D): ----- -0.023 ----- ----- ----- -1.309 RESID 8 (S): ----- 0.240 ----- ----- ----- -0.930 RESID 9 (L): ----- 0.095 ----- ----- ----- 0.546 RESID 10 (R): ----- -0.504 ----- ----- ----- 0.124 RESID 11 (R): ----- -0.857 ----- ----- ----- -0.578 RESID 12 (E): ----- -0.141 ----- ----- ----- 0.068 RESID 13 (I): ----- -0.227 ----- ----- ----- 0.585 RESID 14 (A): ----- -0.196 ----- ----- ----- -0.020 RESID 15 (C): ----- 0.888 ----- ----- ----- 1.057 RESID 16 (T): ----- -0.308 ----- ----- ----- 0.380 RESID 17 (K): ----- -0.094 ----- ----- ----- 0.225 RESID 18 (C): ----- -0.461 ----- ----- ----- 1.575 RESID 19 (R): ----- -0.304 ----- ----- ----- 0.739 RESID 20 (D): ----- 0.074 ----- ----- ----- -0.289 RESID 21 (R): ----- 0.175 ----- ----- ----- -0.314 RESID 22 (V): ----- 0.025 ----- ----- ----- 0.341 RESID 23 (R): ----- 0.026 ----- ----- ----- 0.195 RESID 24 (T): ----- -0.063 ----- ----- ----- -0.420 RESID 25 (D): ----- 0.082 ----- ----- ----- -0.090 RESID 26 (D): ----- 0.181 ----- ----- ----- 0.211 RESID 27 (Y): ----- -0.669 ----- ----- ----- -0.897 RESID 28 (F): ----- -0.327 ----- ----- ----- 1.534 RESID 29 (Y): ----- -0.157 ----- ----- ----- 0.116 RESID 30 (E): ----- -0.265 ----- ----- ----- -0.638 RESID 31 (C): ----- -0.338 ----- ----- ----- 1.272 RESID 32 (C): ----- -0.622 ----- ----- ----- 0.804 RESID 33 (T): ----- 0.455 ----- ----- ----- 0.197 RESID 34 (S): ----- 0.675 ----- ----- ----- 0.010 RESID 35 (E): ----- 0.033 ----- ----- ----- 0.391 RESID 36 (S): ----- -0.311 ----- ----- ----- 0.505 RESID 37 (T): ----- -0.346 ----- ----- ----- -0.136 RESID 38 (F): ----- 0.440 ----- ----- ----- 0.810 RESID 39 (K): ----- -0.170 ----- ----- ----- 0.040 RESID 40 (K): ----- 0.035 ----- ----- ----- -0.119 RESID 41 (C): ----- 0.464 ----- ----- ----- 0.497 RESID 42 (Q): ----- -0.444 ----- ----- ----- 0.187 RESID 43 (T): ----- 0.094 ----- ----- ----- 0.096 RESID 44 (M): ----- -0.190 ----- ----- ----- 0.323 RESID 45 (L): ----- 0.049 ----- ----- ----- 0.353 RESID 46 (H): ----- -0.127 ----- ----- ----- -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: 0.354 ppm Count: 45 Average Difference: 0.087 +/- 0.347 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: 0.626 ppm Count: 45 Average Difference: -0.133 +/- 0.619 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.361 0.185 RESID 2 (D): H 8.670 8.670 8.794 -0.124 RESID 3 (D): HA 4.203 4.203 4.405 -0.202 RESID 3 (D): H 8.316 8.316 8.357 -0.041 RESID 4 (K): HA 4.171 4.171 3.855 0.316 RESID 4 (K): H 8.295 8.295 8.734 -0.439 RESID 5 (C): HA 3.810 3.810 4.493 -0.683 RESID 5 (C): H 8.498 8.498 8.268 0.230 RESID 6 (E): HA 3.949 3.949 4.000 -0.051 RESID 6 (E): H 7.303 7.303 8.681 -1.378 RESID 7 (D): HA 4.683 4.683 4.495 0.188 RESID 7 (D): H 7.084 7.084 8.153 -1.069 RESID 8 (S): HA 4.743 4.743 4.573 0.170 RESID 8 (S): H 7.116 7.116 7.746 -0.630 RESID 9 (L): HA 4.294 4.294 4.154 0.140 RESID 9 (L): H 8.759 8.759 8.869 -0.110 RESID 10 (R): HA 3.957 3.957 4.318 -0.361 RESID 10 (R): H 8.297 8.297 8.120 0.177 RESID 11 (R): HA 3.837 3.837 4.380 -0.543 RESID 11 (R): H 7.563 7.563 7.910 -0.347 RESID 12 (E): HA 4.263 4.263 4.311 -0.048 RESID 12 (E): H 8.225 8.225 7.704 0.521 RESID 13 (I): HA 3.745 3.745 3.911 -0.166 RESID 13 (I): H 9.074 9.074 7.787 1.287 RESID 14 (A): HA 4.124 4.124 4.174 -0.050 RESID 14 (A): H 7.961 7.961 7.929 0.032 RESID 15 (C): HA 5.043 5.043 4.253 0.790 RESID 15 (C): H 9.032 9.032 7.929 1.103 RESID 16 (T): HA 3.960 3.960 4.182 -0.222 RESID 16 (T): H 8.529 8.529 8.157 0.372 RESID 17 (K): HA 4.166 4.166 4.079 0.087 RESID 17 (K): H 8.074 8.074 7.928 0.146 RESID 18 (C): HA 3.785 3.785 4.299 -0.514 RESID 18 (C): H 9.312 9.312 7.642 1.670 RESID 19 (R): HA 3.832 3.832 4.075 -0.243 RESID 19 (R): H 8.724 8.724 7.733 0.991 RESID 20 (D): HA 4.485 4.485 4.397 0.088 RESID 20 (D): H 7.612 7.612 8.248 -0.636 RESID 21 (R): HA 4.304 4.304 4.053 0.251 RESID 21 (R): H 7.375 7.375 7.737 -0.362 RESID 22 (V): HA 3.789 3.789 3.917 -0.128 RESID 22 (V): H 7.818 7.818 7.730 0.088 RESID 23 (R): HA 4.068 4.068 3.982 0.086 RESID 23 (R): H 8.440 8.440 8.381 0.059 RESID 24 (T): HA 4.593 4.593 4.583 0.010 RESID 24 (T): H 7.101 7.101 7.465 -0.364 RESID 25 (D): HA 4.448 4.448 4.369 0.079 RESID 25 (D): H 8.938 8.938 8.921 0.017 RESID 26 (D): HA 4.795 4.795 4.598 0.197 RESID 26 (D): H 8.846 8.846 8.131 0.715 RESID 27 (Y): HA 3.757 3.757 4.321 -0.564 RESID 27 (Y): H 7.545 7.545 7.903 -0.358 RESID 28 (F): HA 3.884 3.884 4.295 -0.411 RESID 28 (F): H 9.120 9.120 7.723 1.397 RESID 29 (Y): HA 3.820 3.820 3.619 0.201 RESID 29 (Y): H 8.282 8.282 8.226 0.056 RESID 30 (E): HA 3.571 3.571 3.798 -0.227 RESID 30 (E): H 7.690 7.690 7.757 -0.067 RESID 31 (C): HA 3.594 3.594 3.916 -0.322 RESID 31 (C): H 8.820 8.820 7.620 1.200 RESID 32 (C): HA 3.855 3.855 4.075 -0.220 RESID 32 (C): H 8.097 8.097 7.362 0.736 RESID 33 (T): HA 4.551 4.551 4.526 0.025 RESID 33 (T): H 7.165 7.165 7.188 -0.023 RESID 34 (S): HA 4.902 4.902 4.252 0.650 RESID 34 (S): H 8.339 8.339 8.482 -0.143 RESID 35 (E): HA 4.172 4.172 4.004 0.168 RESID 35 (E): H 9.263 9.263 8.914 0.349 RESID 36 (S): HA 3.859 3.859 4.223 -0.364 RESID 36 (S): H 8.468 8.468 8.545 -0.077 RESID 37 (T): HA 3.899 3.899 4.097 -0.198 RESID 37 (T): H 7.770 7.770 7.400 0.370 RESID 38 (F): HA 4.614 4.614 4.184 0.430 RESID 38 (F): H 8.408 8.408 8.295 0.113 RESID 39 (K): HA 3.789 3.789 4.264 -0.475 RESID 39 (K): H 8.595 8.595 7.762 0.833 RESID 40 (K): HA 4.050 4.050 4.016 0.034 RESID 40 (K): H 7.505 7.505 7.917 -0.412 RESID 41 (C): HA 4.676 4.676 4.285 0.391 RESID 41 (C): H 8.204 8.204 8.617 -0.413 RESID 42 (Q): HA 3.727 3.727 3.996 -0.269 RESID 42 (Q): H 8.267 8.267 8.491 -0.224 RESID 43 (T): HA 4.210 4.210 4.155 0.055 RESID 43 (T): H 7.858 7.858 7.486 0.372 RESID 44 (M): HA 4.160 4.160 4.342 -0.182 RESID 44 (M): H 8.002 8.002 7.856 0.146 RESID 45 (L): HA 4.179 4.179 4.112 0.067 RESID 45 (L): H 7.721 7.721 7.700 0.021 RESID 46 (H): HA 4.526 4.526 4.408 0.118 RESID 46 (H): H 7.709 7.709 7.842 -0.133 N HA C CA CB H RESID 3 (D): ----- -0.202 ----- ----- ----- -0.041 RESID 4 (K): ----- 0.316 ----- ----- ----- -0.439 RESID 5 (C): ----- -0.683 ----- ----- ----- 0.230 RESID 6 (E): ----- -0.051 ----- ----- ----- -1.378 RESID 7 (D): ----- 0.188 ----- ----- ----- -1.069 RESID 8 (S): ----- 0.170 ----- ----- ----- -0.630 RESID 9 (L): ----- 0.140 ----- ----- ----- -0.110 RESID 10 (R): ----- -0.361 ----- ----- ----- 0.177 RESID 11 (R): ----- -0.543 ----- ----- ----- -0.347 RESID 12 (E): ----- -0.048 ----- ----- ----- 0.521 RESID 13 (I): ----- -0.166 ----- ----- ----- 1.287 RESID 14 (A): ----- -0.050 ----- ----- ----- 0.032 RESID 15 (C): ----- 0.790 ----- ----- ----- 1.103 RESID 16 (T): ----- -0.222 ----- ----- ----- 0.372 RESID 17 (K): ----- 0.087 ----- ----- ----- 0.146 RESID 18 (C): ----- -0.514 ----- ----- ----- 1.670 RESID 19 (R): ----- -0.243 ----- ----- ----- 0.991 RESID 20 (D): ----- 0.088 ----- ----- ----- -0.636 RESID 21 (R): ----- 0.251 ----- ----- ----- -0.362 RESID 22 (V): ----- -0.128 ----- ----- ----- 0.088 RESID 23 (R): ----- 0.086 ----- ----- ----- 0.059 RESID 24 (T): ----- 0.010 ----- ----- ----- -0.364 RESID 25 (D): ----- 0.079 ----- ----- ----- 0.017 RESID 26 (D): ----- 0.197 ----- ----- ----- 0.715 RESID 27 (Y): ----- -0.564 ----- ----- ----- -0.358 RESID 28 (F): ----- -0.411 ----- ----- ----- 1.397 RESID 29 (Y): ----- 0.201 ----- ----- ----- 0.056 RESID 30 (E): ----- -0.227 ----- ----- ----- -0.067 RESID 31 (C): ----- -0.322 ----- ----- ----- 1.200 RESID 32 (C): ----- -0.220 ----- ----- ----- 0.736 RESID 33 (T): ----- 0.025 ----- ----- ----- -0.023 RESID 34 (S): ----- 0.650 ----- ----- ----- -0.143 RESID 35 (E): ----- 0.168 ----- ----- ----- 0.349 RESID 36 (S): ----- -0.364 ----- ----- ----- -0.077 RESID 37 (T): ----- -0.198 ----- ----- ----- 0.370 RESID 38 (F): ----- 0.430 ----- ----- ----- 0.113 RESID 39 (K): ----- -0.475 ----- ----- ----- 0.833 RESID 40 (K): ----- 0.034 ----- ----- ----- -0.412 RESID 41 (C): ----- 0.391 ----- ----- ----- -0.413 RESID 42 (Q): ----- -0.269 ----- ----- ----- -0.224 RESID 43 (T): ----- 0.055 ----- ----- ----- 0.372 RESID 44 (M): ----- -0.182 ----- ----- ----- 0.146 RESID 45 (L): ----- 0.067 ----- ----- ----- 0.021 RESID 46 (H): ----- 0.118 ----- ----- ----- -0.133 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 45 Average Difference: 0.038 +/- 0.313 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: 0.628 ppm Count: 45 Average Difference: -0.126 +/- 0.623 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.439 0.107 RESID 2 (D): H 8.670 8.670 8.480 0.190 RESID 3 (D): HA 4.203 4.203 4.445 -0.242 RESID 3 (D): H 8.316 8.316 8.547 -0.231 RESID 4 (K): HA 4.171 4.171 3.926 0.245 RESID 4 (K): H 8.295 8.295 8.705 -0.410 RESID 5 (C): HA 3.810 3.810 4.480 -0.670 RESID 5 (C): H 8.498 8.498 8.062 0.436 RESID 6 (E): HA 3.949 3.949 4.051 -0.102 RESID 6 (E): H 7.303 7.303 8.607 -1.304 RESID 7 (D): HA 4.683 4.683 4.482 0.201 RESID 7 (D): H 7.084 7.084 8.216 -1.132 RESID 8 (S): HA 4.743 4.743 4.782 -0.039 RESID 8 (S): H 7.116 7.116 8.238 -1.122 RESID 9 (L): HA 4.294 4.294 4.071 0.223 RESID 9 (L): H 8.759 8.759 8.840 -0.081 RESID 10 (R): HA 3.957 3.957 3.912 0.045 RESID 10 (R): H 8.297 8.297 8.331 -0.034 RESID 11 (R): HA 3.837 3.837 4.087 -0.250 RESID 11 (R): H 7.563 7.563 8.467 -0.904 RESID 12 (E): HA 4.263 4.263 4.213 0.050 RESID 12 (E): H 8.225 8.225 8.200 0.025 RESID 13 (I): HA 3.745 3.745 3.883 -0.138 RESID 13 (I): H 9.074 9.074 8.031 1.043 RESID 14 (A): HA 4.124 4.124 4.405 -0.281 RESID 14 (A): H 7.961 7.961 7.314 0.647 RESID 15 (C): HA 5.043 5.043 4.336 0.707 RESID 15 (C): H 9.032 9.032 8.953 0.079 RESID 16 (T): HA 3.960 3.960 4.255 -0.295 RESID 16 (T): H 8.529 8.529 8.220 0.309 RESID 17 (K): HA 4.166 4.166 4.366 -0.200 RESID 17 (K): H 8.074 8.074 7.632 0.442 RESID 18 (C): HA 3.785 3.785 4.285 -0.500 RESID 18 (C): H 9.312 9.312 7.679 1.633 RESID 19 (R): HA 3.832 3.832 4.335 -0.503 RESID 19 (R): H 8.724 8.724 7.622 1.102 RESID 20 (D): HA 4.485 4.485 4.427 0.058 RESID 20 (D): H 7.612 7.612 7.937 -0.325 RESID 21 (R): HA 4.304 4.304 4.188 0.116 RESID 21 (R): H 7.375 7.375 7.527 -0.152 RESID 22 (V): HA 3.789 3.789 3.981 -0.192 RESID 22 (V): H 7.818 7.818 7.397 0.421 RESID 23 (R): HA 4.068 4.068 4.007 0.061 RESID 23 (R): H 8.440 8.440 8.290 0.150 RESID 24 (T): HA 4.593 4.593 4.623 -0.030 RESID 24 (T): H 7.101 7.101 7.550 -0.449 RESID 25 (D): HA 4.448 4.448 4.427 0.021 RESID 25 (D): H 8.938 8.938 9.085 -0.147 RESID 26 (D): HA 4.795 4.795 4.652 0.143 RESID 26 (D): H 8.846 8.846 8.583 0.263 RESID 27 (Y): HA 3.757 3.757 4.378 -0.621 RESID 27 (Y): H 7.545 7.545 8.450 -0.905 RESID 28 (F): HA 3.884 3.884 4.345 -0.461 RESID 28 (F): H 9.120 9.120 7.671 1.449 RESID 29 (Y): HA 3.820 3.820 3.808 0.011 RESID 29 (Y): H 8.282 8.282 8.333 -0.051 RESID 30 (E): HA 3.571 3.571 3.955 -0.384 RESID 30 (E): H 7.690 7.690 7.864 -0.174 RESID 31 (C): HA 3.594 3.594 3.993 -0.399 RESID 31 (C): H 8.820 8.820 7.721 1.099 RESID 32 (C): HA 3.855 3.855 4.320 -0.465 RESID 32 (C): H 8.097 8.097 7.469 0.628 RESID 33 (T): HA 4.551 4.551 4.218 0.333 RESID 33 (T): H 7.165 7.165 7.515 -0.350 RESID 34 (S): HA 4.902 4.902 4.419 0.483 RESID 34 (S): H 8.339 8.339 8.297 0.042 RESID 35 (E): HA 4.172 4.172 4.196 -0.024 RESID 35 (E): H 9.263 9.263 8.839 0.424 RESID 36 (S): HA 3.859 3.859 4.138 -0.279 RESID 36 (S): H 8.468 8.468 8.131 0.337 RESID 37 (T): HA 3.899 3.899 4.176 -0.277 RESID 37 (T): H 7.770 7.770 7.918 -0.148 RESID 38 (F): HA 4.614 4.614 4.120 0.494 RESID 38 (F): H 8.408 8.408 7.685 0.723 RESID 39 (K): HA 3.789 3.789 4.015 -0.226 RESID 39 (K): H 8.595 8.595 8.405 0.190 RESID 40 (K): HA 4.050 4.050 4.029 0.021 RESID 40 (K): H 7.505 7.505 7.609 -0.104 RESID 41 (C): HA 4.676 4.676 4.114 0.562 RESID 41 (C): H 8.204 8.204 7.844 0.360 RESID 42 (Q): HA 3.727 3.727 3.956 -0.229 RESID 42 (Q): H 8.267 8.267 8.047 0.220 RESID 43 (T): HA 4.210 4.210 4.192 0.018 RESID 43 (T): H 7.858 7.858 7.620 0.238 RESID 44 (M): HA 4.160 4.160 4.317 -0.157 RESID 44 (M): H 8.002 8.002 7.791 0.211 RESID 45 (L): HA 4.179 4.179 3.916 0.263 RESID 45 (L): H 7.721 7.721 8.730 -1.009 RESID 46 (H): HA 4.526 4.526 4.684 -0.158 RESID 46 (H): H 7.709 7.709 7.601 0.108 N HA C CA CB H RESID 3 (D): ----- -0.242 ----- ----- ----- -0.231 RESID 4 (K): ----- 0.245 ----- ----- ----- -0.410 RESID 5 (C): ----- -0.670 ----- ----- ----- 0.436 RESID 6 (E): ----- -0.102 ----- ----- ----- -1.304 RESID 7 (D): ----- 0.201 ----- ----- ----- -1.132 RESID 8 (S): ----- -0.039 ----- ----- ----- -1.122 RESID 9 (L): ----- 0.223 ----- ----- ----- -0.081 RESID 10 (R): ----- 0.045 ----- ----- ----- -0.034 RESID 11 (R): ----- -0.250 ----- ----- ----- -0.904 RESID 12 (E): ----- 0.050 ----- ----- ----- 0.025 RESID 13 (I): ----- -0.138 ----- ----- ----- 1.043 RESID 14 (A): ----- -0.281 ----- ----- ----- 0.647 RESID 15 (C): ----- 0.707 ----- ----- ----- 0.079 RESID 16 (T): ----- -0.295 ----- ----- ----- 0.309 RESID 17 (K): ----- -0.200 ----- ----- ----- 0.442 RESID 18 (C): ----- -0.500 ----- ----- ----- 1.633 RESID 19 (R): ----- -0.503 ----- ----- ----- 1.102 RESID 20 (D): ----- 0.058 ----- ----- ----- -0.325 RESID 21 (R): ----- 0.116 ----- ----- ----- -0.152 RESID 22 (V): ----- -0.192 ----- ----- ----- 0.421 RESID 23 (R): ----- 0.061 ----- ----- ----- 0.150 RESID 24 (T): ----- -0.030 ----- ----- ----- -0.449 RESID 25 (D): ----- 0.021 ----- ----- ----- -0.147 RESID 26 (D): ----- 0.143 ----- ----- ----- 0.263 RESID 27 (Y): ----- -0.621 ----- ----- ----- -0.905 RESID 28 (F): ----- -0.461 ----- ----- ----- 1.449 RESID 29 (Y): ----- 0.011 ----- ----- ----- -0.051 RESID 30 (E): ----- -0.384 ----- ----- ----- -0.174 RESID 31 (C): ----- -0.399 ----- ----- ----- 1.099 RESID 32 (C): ----- -0.465 ----- ----- ----- 0.628 RESID 33 (T): ----- 0.333 ----- ----- ----- -0.350 RESID 34 (S): ----- 0.483 ----- ----- ----- 0.042 RESID 35 (E): ----- -0.024 ----- ----- ----- 0.424 RESID 36 (S): ----- -0.279 ----- ----- ----- 0.337 RESID 37 (T): ----- -0.277 ----- ----- ----- -0.148 RESID 38 (F): ----- 0.494 ----- ----- ----- 0.723 RESID 39 (K): ----- -0.226 ----- ----- ----- 0.190 RESID 40 (K): ----- 0.021 ----- ----- ----- -0.104 RESID 41 (C): ----- 0.562 ----- ----- ----- 0.360 RESID 42 (Q): ----- -0.229 ----- ----- ----- 0.220 RESID 43 (T): ----- 0.018 ----- ----- ----- 0.238 RESID 44 (M): ----- -0.157 ----- ----- ----- 0.211 RESID 45 (L): ----- 0.263 ----- ----- ----- -1.009 RESID 46 (H): ----- -0.158 ----- ----- ----- 0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 45 Average Difference: 0.066 +/- 0.311 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: 0.644 ppm Count: 45 Average Difference: -0.083 +/- 0.646 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.200 0.346 RESID 2 (D): H 8.670 8.670 8.630 0.040 RESID 3 (D): HA 4.203 4.203 4.500 -0.297 RESID 3 (D): H 8.316 8.316 8.443 -0.127 RESID 4 (K): HA 4.171 4.171 4.369 -0.198 RESID 4 (K): H 8.295 8.295 8.171 0.124 RESID 5 (C): HA 3.810 3.810 4.579 -0.769 RESID 5 (C): H 8.498 8.498 7.976 0.522 RESID 6 (E): HA 3.949 3.949 4.098 -0.149 RESID 6 (E): H 7.303 7.303 8.402 -1.099 RESID 7 (D): HA 4.683 4.683 4.579 0.104 RESID 7 (D): H 7.084 7.084 8.433 -1.349 RESID 8 (S): HA 4.743 4.743 4.647 0.096 RESID 8 (S): H 7.116 7.116 7.822 -0.706 RESID 9 (L): HA 4.294 4.294 4.113 0.181 RESID 9 (L): H 8.759 8.759 8.800 -0.041 RESID 10 (R): HA 3.957 3.957 3.940 0.017 RESID 10 (R): H 8.297 8.297 8.429 -0.132 RESID 11 (R): HA 3.837 3.837 4.135 -0.298 RESID 11 (R): H 7.563 7.563 7.594 -0.031 RESID 12 (E): HA 4.263 4.263 4.215 0.048 RESID 12 (E): H 8.225 8.225 8.037 0.188 RESID 13 (I): HA 3.745 3.745 3.771 -0.026 RESID 13 (I): H 9.074 9.074 7.862 1.212 RESID 14 (A): HA 4.124 4.124 4.056 0.068 RESID 14 (A): H 7.961 7.961 7.517 0.444 RESID 15 (C): HA 5.043 5.043 4.189 0.854 RESID 15 (C): H 9.032 9.032 8.194 0.838 RESID 16 (T): HA 3.960 3.960 4.469 -0.509 RESID 16 (T): H 8.529 8.529 8.943 -0.414 RESID 17 (K): HA 4.166 4.166 4.498 -0.332 RESID 17 (K): H 8.074 8.074 7.866 0.208 RESID 18 (C): HA 3.785 3.785 4.428 -0.643 RESID 18 (C): H 9.312 9.312 7.734 1.578 RESID 19 (R): HA 3.832 3.832 4.298 -0.466 RESID 19 (R): H 8.724 8.724 7.887 0.837 RESID 20 (D): HA 4.485 4.485 4.310 0.175 RESID 20 (D): H 7.612 7.612 8.080 -0.468 RESID 21 (R): HA 4.304 4.304 4.135 0.169 RESID 21 (R): H 7.375 7.375 7.302 0.073 RESID 22 (V): HA 3.789 3.789 3.919 -0.130 RESID 22 (V): H 7.818 7.818 7.333 0.485 RESID 23 (R): HA 4.068 4.068 4.005 0.063 RESID 23 (R): H 8.440 8.440 8.361 0.079 RESID 24 (T): HA 4.593 4.593 4.666 -0.073 RESID 24 (T): H 7.101 7.101 7.524 -0.423 RESID 25 (D): HA 4.448 4.448 4.311 0.137 RESID 25 (D): H 8.938 8.938 8.966 -0.028 RESID 26 (D): HA 4.795 4.795 4.463 0.332 RESID 26 (D): H 8.846 8.846 8.747 0.099 RESID 27 (Y): HA 3.757 3.757 4.266 -0.509 RESID 27 (Y): H 7.545 7.545 8.821 -1.276 RESID 28 (F): HA 3.884 3.884 4.065 -0.181 RESID 28 (F): H 9.120 9.120 8.025 1.095 RESID 29 (Y): HA 3.820 3.820 4.129 -0.309 RESID 29 (Y): H 8.282 8.282 8.224 0.058 RESID 30 (E): HA 3.571 3.571 4.065 -0.494 RESID 30 (E): H 7.690 7.690 8.131 -0.441 RESID 31 (C): HA 3.594 3.594 4.428 -0.834 RESID 31 (C): H 8.820 8.820 7.989 0.831 RESID 32 (C): HA 3.855 3.855 4.422 -0.567 RESID 32 (C): H 8.097 8.097 7.703 0.394 RESID 33 (T): HA 4.551 4.551 4.462 0.089 RESID 33 (T): H 7.165 7.165 7.179 -0.014 RESID 34 (S): HA 4.902 4.902 4.121 0.781 RESID 34 (S): H 8.339 8.339 8.408 -0.069 RESID 35 (E): HA 4.172 4.172 4.093 0.079 RESID 35 (E): H 9.263 9.263 9.010 0.253 RESID 36 (S): HA 3.859 3.859 4.466 -0.607 RESID 36 (S): H 8.468 8.468 7.743 0.725 RESID 37 (T): HA 3.899 3.899 4.105 -0.206 RESID 37 (T): H 7.770 7.770 7.917 -0.147 RESID 38 (F): HA 4.614 4.614 4.281 0.333 RESID 38 (F): H 8.408 8.408 7.890 0.518 RESID 39 (K): HA 3.789 3.789 4.176 -0.387 RESID 39 (K): H 8.595 8.595 7.907 0.688 RESID 40 (K): HA 4.050 4.050 4.299 -0.249 RESID 40 (K): H 7.505 7.505 7.767 -0.262 RESID 41 (C): HA 4.676 4.676 4.296 0.380 RESID 41 (C): H 8.204 8.204 7.806 0.398 RESID 42 (Q): HA 3.727 3.727 3.921 -0.194 RESID 42 (Q): H 8.267 8.267 7.903 0.364 RESID 43 (T): HA 4.210 4.210 3.965 0.245 RESID 43 (T): H 7.858 7.858 7.379 0.479 RESID 44 (M): HA 4.160 4.160 4.195 -0.035 RESID 44 (M): H 8.002 8.002 7.341 0.661 RESID 45 (L): HA 4.179 4.179 4.181 -0.002 RESID 45 (L): H 7.721 7.721 7.184 0.537 RESID 46 (H): HA 4.526 4.526 4.748 -0.222 RESID 46 (H): H 7.709 7.709 7.341 0.368 N HA C CA CB H RESID 3 (D): ----- -0.297 ----- ----- ----- -0.127 RESID 4 (K): ----- -0.198 ----- ----- ----- 0.124 RESID 5 (C): ----- -0.769 ----- ----- ----- 0.522 RESID 6 (E): ----- -0.149 ----- ----- ----- -1.099 RESID 7 (D): ----- 0.104 ----- ----- ----- -1.349 RESID 8 (S): ----- 0.096 ----- ----- ----- -0.706 RESID 9 (L): ----- 0.181 ----- ----- ----- -0.041 RESID 10 (R): ----- 0.017 ----- ----- ----- -0.132 RESID 11 (R): ----- -0.298 ----- ----- ----- -0.031 RESID 12 (E): ----- 0.048 ----- ----- ----- 0.188 RESID 13 (I): ----- -0.026 ----- ----- ----- 1.212 RESID 14 (A): ----- 0.068 ----- ----- ----- 0.444 RESID 15 (C): ----- 0.854 ----- ----- ----- 0.838 RESID 16 (T): ----- -0.509 ----- ----- ----- -0.414 RESID 17 (K): ----- -0.332 ----- ----- ----- 0.208 RESID 18 (C): ----- -0.643 ----- ----- ----- 1.578 RESID 19 (R): ----- -0.466 ----- ----- ----- 0.837 RESID 20 (D): ----- 0.175 ----- ----- ----- -0.468 RESID 21 (R): ----- 0.169 ----- ----- ----- 0.073 RESID 22 (V): ----- -0.130 ----- ----- ----- 0.485 RESID 23 (R): ----- 0.063 ----- ----- ----- 0.079 RESID 24 (T): ----- -0.073 ----- ----- ----- -0.423 RESID 25 (D): ----- 0.137 ----- ----- ----- -0.028 RESID 26 (D): ----- 0.332 ----- ----- ----- 0.099 RESID 27 (Y): ----- -0.509 ----- ----- ----- -1.276 RESID 28 (F): ----- -0.181 ----- ----- ----- 1.095 RESID 29 (Y): ----- -0.309 ----- ----- ----- 0.058 RESID 30 (E): ----- -0.494 ----- ----- ----- -0.441 RESID 31 (C): ----- -0.834 ----- ----- ----- 0.831 RESID 32 (C): ----- -0.567 ----- ----- ----- 0.394 RESID 33 (T): ----- 0.089 ----- ----- ----- -0.014 RESID 34 (S): ----- 0.781 ----- ----- ----- -0.069 RESID 35 (E): ----- 0.079 ----- ----- ----- 0.253 RESID 36 (S): ----- -0.607 ----- ----- ----- 0.725 RESID 37 (T): ----- -0.206 ----- ----- ----- -0.147 RESID 38 (F): ----- 0.333 ----- ----- ----- 0.518 RESID 39 (K): ----- -0.387 ----- ----- ----- 0.688 RESID 40 (K): ----- -0.249 ----- ----- ----- -0.262 RESID 41 (C): ----- 0.380 ----- ----- ----- 0.398 RESID 42 (Q): ----- -0.194 ----- ----- ----- 0.364 RESID 43 (T): ----- 0.245 ----- ----- ----- 0.479 RESID 44 (M): ----- -0.035 ----- ----- ----- 0.661 RESID 45 (L): ----- -0.002 ----- ----- ----- 0.537 RESID 46 (H): ----- -0.222 ----- ----- ----- 0.368 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.373 ppm Count: 45 Average Difference: 0.093 +/- 0.365 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: 0.615 ppm Count: 45 Average Difference: -0.157 +/- 0.601 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.543 0.003 RESID 2 (D): H 8.670 8.670 8.383 0.287 RESID 3 (D): HA 4.203 4.203 4.375 -0.172 RESID 3 (D): H 8.316 8.316 8.635 -0.319 RESID 4 (K): HA 4.171 4.171 3.925 0.246 RESID 4 (K): H 8.295 8.295 8.725 -0.430 RESID 5 (C): HA 3.810 3.810 4.602 -0.792 RESID 5 (C): H 8.498 8.498 7.984 0.514 RESID 6 (E): HA 3.949 3.949 3.959 -0.010 RESID 6 (E): H 7.303 7.303 8.479 -1.176 RESID 7 (D): HA 4.683 4.683 4.513 0.170 RESID 7 (D): H 7.084 7.084 7.775 -0.691 RESID 8 (S): HA 4.743 4.743 4.714 0.029 RESID 8 (S): H 7.116 7.116 8.604 -1.488 RESID 9 (L): HA 4.294 4.294 4.094 0.200 RESID 9 (L): H 8.759 8.759 9.050 -0.291 RESID 10 (R): HA 3.957 3.957 4.295 -0.338 RESID 10 (R): H 8.297 8.297 8.161 0.136 RESID 11 (R): HA 3.837 3.837 4.348 -0.511 RESID 11 (R): H 7.563 7.563 8.548 -0.985 RESID 12 (E): HA 4.263 4.263 4.270 -0.007 RESID 12 (E): H 8.225 8.225 7.754 0.471 RESID 13 (I): HA 3.745 3.745 3.937 -0.192 RESID 13 (I): H 9.074 9.074 7.628 1.446 RESID 14 (A): HA 4.124 4.124 4.360 -0.236 RESID 14 (A): H 7.961 7.961 8.307 -0.346 RESID 15 (C): HA 5.043 5.043 4.571 0.472 RESID 15 (C): H 9.032 9.032 7.855 1.177 RESID 16 (T): HA 3.960 3.960 4.077 -0.117 RESID 16 (T): H 8.529 8.529 8.350 0.179 RESID 17 (K): HA 4.166 4.166 4.243 -0.077 RESID 17 (K): H 8.074 8.074 7.730 0.344 RESID 18 (C): HA 3.785 3.785 4.205 -0.420 RESID 18 (C): H 9.312 9.312 7.946 1.366 RESID 19 (R): HA 3.832 3.832 4.165 -0.333 RESID 19 (R): H 8.724 8.724 7.612 1.112 RESID 20 (D): HA 4.485 4.485 4.404 0.081 RESID 20 (D): H 7.612 7.612 7.965 -0.353 RESID 21 (R): HA 4.304 4.304 4.169 0.135 RESID 21 (R): H 7.375 7.375 7.407 -0.032 RESID 22 (V): HA 3.789 3.789 3.972 -0.183 RESID 22 (V): H 7.818 7.818 7.273 0.545 RESID 23 (R): HA 4.068 4.068 3.993 0.075 RESID 23 (R): H 8.440 8.440 8.310 0.130 RESID 24 (T): HA 4.593 4.593 4.643 -0.050 RESID 24 (T): H 7.101 7.101 7.568 -0.467 RESID 25 (D): HA 4.448 4.448 4.293 0.155 RESID 25 (D): H 8.938 8.938 9.052 -0.114 RESID 26 (D): HA 4.795 4.795 4.505 0.290 RESID 26 (D): H 8.846 8.846 8.809 0.037 RESID 27 (Y): HA 3.757 3.757 4.731 -0.974 RESID 27 (Y): H 7.545 7.545 8.433 -0.888 RESID 28 (F): HA 3.884 3.884 4.315 -0.431 RESID 28 (F): H 9.120 9.120 8.305 0.815 RESID 29 (Y): HA 3.820 3.820 3.782 0.038 RESID 29 (Y): H 8.282 8.282 7.725 0.557 RESID 30 (E): HA 3.571 3.571 3.977 -0.406 RESID 30 (E): H 7.690 7.690 8.359 -0.669 RESID 31 (C): HA 3.594 3.594 4.093 -0.499 RESID 31 (C): H 8.820 8.820 7.196 1.624 RESID 32 (C): HA 3.855 3.855 4.318 -0.463 RESID 32 (C): H 8.097 8.097 7.439 0.658 RESID 33 (T): HA 4.551 4.551 4.317 0.234 RESID 33 (T): H 7.165 7.165 7.422 -0.257 RESID 34 (S): HA 4.902 4.902 4.220 0.682 RESID 34 (S): H 8.339 8.339 8.563 -0.224 RESID 35 (E): HA 4.172 4.172 4.149 0.023 RESID 35 (E): H 9.263 9.263 9.101 0.162 RESID 36 (S): HA 3.859 3.859 4.332 -0.473 RESID 36 (S): H 8.468 8.468 7.728 0.740 RESID 37 (T): HA 3.899 3.899 4.053 -0.154 RESID 37 (T): H 7.770 7.770 7.688 0.082 RESID 38 (F): HA 4.614 4.614 4.196 0.418 RESID 38 (F): H 8.408 8.408 7.964 0.444 RESID 39 (K): HA 3.789 3.789 4.009 -0.220 RESID 39 (K): H 8.595 8.595 7.992 0.603 RESID 40 (K): HA 4.050 4.050 4.284 -0.234 RESID 40 (K): H 7.505 7.505 7.631 -0.126 RESID 41 (C): HA 4.676 4.676 4.361 0.315 RESID 41 (C): H 8.204 8.204 8.564 -0.360 RESID 42 (Q): HA 3.727 3.727 4.092 -0.365 RESID 42 (Q): H 8.267 8.267 7.851 0.416 RESID 43 (T): HA 4.210 4.210 4.381 -0.171 RESID 43 (T): H 7.858 7.858 7.656 0.202 RESID 44 (M): HA 4.160 4.160 4.245 -0.085 RESID 44 (M): H 8.002 8.002 7.965 0.037 RESID 45 (L): HA 4.179 4.179 3.958 0.221 RESID 45 (L): H 7.721 7.721 7.434 0.287 RESID 46 (H): HA 4.526 4.526 4.536 -0.010 RESID 46 (H): H 7.709 7.709 7.679 0.030 N HA C CA CB H RESID 3 (D): ----- -0.172 ----- ----- ----- -0.319 RESID 4 (K): ----- 0.246 ----- ----- ----- -0.430 RESID 5 (C): ----- -0.792 ----- ----- ----- 0.514 RESID 6 (E): ----- -0.010 ----- ----- ----- -1.176 RESID 7 (D): ----- 0.170 ----- ----- ----- -0.691 RESID 8 (S): ----- 0.029 ----- ----- ----- -1.488 RESID 9 (L): ----- 0.200 ----- ----- ----- -0.291 RESID 10 (R): ----- -0.338 ----- ----- ----- 0.136 RESID 11 (R): ----- -0.511 ----- ----- ----- -0.985 RESID 12 (E): ----- -0.007 ----- ----- ----- 0.471 RESID 13 (I): ----- -0.192 ----- ----- ----- 1.446 RESID 14 (A): ----- -0.236 ----- ----- ----- -0.346 RESID 15 (C): ----- 0.472 ----- ----- ----- 1.177 RESID 16 (T): ----- -0.117 ----- ----- ----- 0.179 RESID 17 (K): ----- -0.077 ----- ----- ----- 0.344 RESID 18 (C): ----- -0.420 ----- ----- ----- 1.366 RESID 19 (R): ----- -0.333 ----- ----- ----- 1.112 RESID 20 (D): ----- 0.081 ----- ----- ----- -0.353 RESID 21 (R): ----- 0.135 ----- ----- ----- -0.032 RESID 22 (V): ----- -0.183 ----- ----- ----- 0.545 RESID 23 (R): ----- 0.075 ----- ----- ----- 0.130 RESID 24 (T): ----- -0.050 ----- ----- ----- -0.467 RESID 25 (D): ----- 0.155 ----- ----- ----- -0.114 RESID 26 (D): ----- 0.290 ----- ----- ----- 0.037 RESID 27 (Y): ----- -0.974 ----- ----- ----- -0.888 RESID 28 (F): ----- -0.431 ----- ----- ----- 0.815 RESID 29 (Y): ----- 0.038 ----- ----- ----- 0.557 RESID 30 (E): ----- -0.406 ----- ----- ----- -0.669 RESID 31 (C): ----- -0.499 ----- ----- ----- 1.624 RESID 32 (C): ----- -0.463 ----- ----- ----- 0.658 RESID 33 (T): ----- 0.234 ----- ----- ----- -0.257 RESID 34 (S): ----- 0.682 ----- ----- ----- -0.224 RESID 35 (E): ----- 0.023 ----- ----- ----- 0.162 RESID 36 (S): ----- -0.473 ----- ----- ----- 0.740 RESID 37 (T): ----- -0.154 ----- ----- ----- 0.082 RESID 38 (F): ----- 0.418 ----- ----- ----- 0.444 RESID 39 (K): ----- -0.220 ----- ----- ----- 0.603 RESID 40 (K): ----- -0.234 ----- ----- ----- -0.126 RESID 41 (C): ----- 0.315 ----- ----- ----- -0.360 RESID 42 (Q): ----- -0.365 ----- ----- ----- 0.416 RESID 43 (T): ----- -0.171 ----- ----- ----- 0.202 RESID 44 (M): ----- -0.085 ----- ----- ----- 0.037 RESID 45 (L): ----- 0.221 ----- ----- ----- 0.287 RESID 46 (H): ----- -0.010 ----- ----- ----- 0.030 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 45 Average Difference: 0.092 +/- 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: 0.675 ppm Count: 45 Average Difference: -0.115 +/- 0.673 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.279 0.267 RESID 2 (D): H 8.670 8.670 8.595 0.075 RESID 3 (D): HA 4.203 4.203 4.390 -0.187 RESID 3 (D): H 8.316 8.316 8.375 -0.059 RESID 4 (K): HA 4.171 4.171 4.488 -0.317 RESID 4 (K): H 8.295 8.295 7.995 0.300 RESID 5 (C): HA 3.810 3.810 4.705 -0.895 RESID 5 (C): H 8.498 8.498 7.974 0.524 RESID 6 (E): HA 3.949 3.949 4.008 -0.059 RESID 6 (E): H 7.303 7.303 8.196 -0.893 RESID 7 (D): HA 4.683 4.683 4.610 0.073 RESID 7 (D): H 7.084 7.084 8.303 -1.219 RESID 8 (S): HA 4.743 4.743 4.693 0.050 RESID 8 (S): H 7.116 7.116 8.159 -1.043 RESID 9 (L): HA 4.294 4.294 4.111 0.183 RESID 9 (L): H 8.759 8.759 8.857 -0.098 RESID 10 (R): HA 3.957 3.957 3.986 -0.029 RESID 10 (R): H 8.297 8.297 8.464 -0.167 RESID 11 (R): HA 3.837 3.837 4.272 -0.435 RESID 11 (R): H 7.563 7.563 7.977 -0.414 RESID 12 (E): HA 4.263 4.263 4.154 0.109 RESID 12 (E): H 8.225 8.225 7.663 0.562 RESID 13 (I): HA 3.745 3.745 3.939 -0.194 RESID 13 (I): H 9.074 9.074 7.832 1.242 RESID 14 (A): HA 4.124 4.124 4.258 -0.134 RESID 14 (A): H 7.961 7.961 7.577 0.384 RESID 15 (C): HA 5.043 5.043 4.464 0.579 RESID 15 (C): H 9.032 9.032 7.772 1.260 RESID 16 (T): HA 3.960 3.960 4.106 -0.146 RESID 16 (T): H 8.529 8.529 8.059 0.470 RESID 17 (K): HA 4.166 4.166 4.307 -0.141 RESID 17 (K): H 8.074 8.074 7.849 0.225 RESID 18 (C): HA 3.785 3.785 4.445 -0.660 RESID 18 (C): H 9.312 9.312 8.019 1.293 RESID 19 (R): HA 3.832 3.832 4.300 -0.468 RESID 19 (R): H 8.724 8.724 8.069 0.655 RESID 20 (D): HA 4.485 4.485 4.459 0.026 RESID 20 (D): H 7.612 7.612 7.884 -0.272 RESID 21 (R): HA 4.304 4.304 4.143 0.161 RESID 21 (R): H 7.375 7.375 7.534 -0.159 RESID 22 (V): HA 3.789 3.789 3.915 -0.126 RESID 22 (V): H 7.818 7.818 7.324 0.494 RESID 23 (R): HA 4.068 4.068 4.021 0.047 RESID 23 (R): H 8.440 8.440 7.726 0.714 RESID 24 (T): HA 4.593 4.593 4.622 -0.029 RESID 24 (T): H 7.101 7.101 7.559 -0.458 RESID 25 (D): HA 4.448 4.448 4.434 0.014 RESID 25 (D): H 8.938 8.938 8.946 -0.008 RESID 26 (D): HA 4.795 4.795 4.677 0.118 RESID 26 (D): H 8.846 8.846 8.134 0.712 RESID 27 (Y): HA 3.757 3.757 4.301 -0.544 RESID 27 (Y): H 7.545 7.545 8.231 -0.686 RESID 28 (F): HA 3.884 3.884 4.267 -0.383 RESID 28 (F): H 9.120 9.120 7.753 1.367 RESID 29 (Y): HA 3.820 3.820 3.924 -0.104 RESID 29 (Y): H 8.282 8.282 8.647 -0.365 RESID 30 (E): HA 3.571 3.571 4.002 -0.431 RESID 30 (E): H 7.690 7.690 7.875 -0.185 RESID 31 (C): HA 3.594 3.594 4.031 -0.437 RESID 31 (C): H 8.820 8.820 7.320 1.500 RESID 32 (C): HA 3.855 3.855 3.945 -0.090 RESID 32 (C): H 8.097 8.097 7.281 0.816 RESID 33 (T): HA 4.551 4.551 4.135 0.416 RESID 33 (T): H 7.165 7.165 7.174 -0.009 RESID 34 (S): HA 4.902 4.902 4.221 0.681 RESID 34 (S): H 8.339 8.339 8.386 -0.047 RESID 35 (E): HA 4.172 4.172 4.259 -0.087 RESID 35 (E): H 9.263 9.263 8.934 0.329 RESID 36 (S): HA 3.859 3.859 4.223 -0.364 RESID 36 (S): H 8.468 8.468 8.597 -0.129 RESID 37 (T): HA 3.899 3.899 3.939 -0.040 RESID 37 (T): H 7.770 7.770 7.923 -0.153 RESID 38 (F): HA 4.614 4.614 4.352 0.262 RESID 38 (F): H 8.408 8.408 7.477 0.931 RESID 39 (K): HA 3.789 3.789 3.887 -0.098 RESID 39 (K): H 8.595 8.595 8.003 0.592 RESID 40 (K): HA 4.050 4.050 4.013 0.037 RESID 40 (K): H 7.505 7.505 7.792 -0.287 RESID 41 (C): HA 4.676 4.676 4.289 0.387 RESID 41 (C): H 8.204 8.204 7.896 0.308 RESID 42 (Q): HA 3.727 3.727 4.017 -0.290 RESID 42 (Q): H 8.267 8.267 8.542 -0.275 RESID 43 (T): HA 4.210 4.210 4.081 0.129 RESID 43 (T): H 7.858 7.858 8.487 -0.629 RESID 44 (M): HA 4.160 4.160 4.264 -0.104 RESID 44 (M): H 8.002 8.002 7.621 0.381 RESID 45 (L): HA 4.179 4.179 4.112 0.067 RESID 45 (L): H 7.721 7.721 7.686 0.035 RESID 46 (H): HA 4.526 4.526 4.720 -0.194 RESID 46 (H): H 7.709 7.709 7.521 0.188 N HA C CA CB H RESID 3 (D): ----- -0.187 ----- ----- ----- -0.059 RESID 4 (K): ----- -0.317 ----- ----- ----- 0.300 RESID 5 (C): ----- -0.895 ----- ----- ----- 0.524 RESID 6 (E): ----- -0.059 ----- ----- ----- -0.893 RESID 7 (D): ----- 0.073 ----- ----- ----- -1.219 RESID 8 (S): ----- 0.050 ----- ----- ----- -1.043 RESID 9 (L): ----- 0.183 ----- ----- ----- -0.098 RESID 10 (R): ----- -0.029 ----- ----- ----- -0.167 RESID 11 (R): ----- -0.435 ----- ----- ----- -0.414 RESID 12 (E): ----- 0.109 ----- ----- ----- 0.562 RESID 13 (I): ----- -0.194 ----- ----- ----- 1.242 RESID 14 (A): ----- -0.134 ----- ----- ----- 0.384 RESID 15 (C): ----- 0.579 ----- ----- ----- 1.260 RESID 16 (T): ----- -0.146 ----- ----- ----- 0.470 RESID 17 (K): ----- -0.141 ----- ----- ----- 0.225 RESID 18 (C): ----- -0.660 ----- ----- ----- 1.293 RESID 19 (R): ----- -0.468 ----- ----- ----- 0.655 RESID 20 (D): ----- 0.026 ----- ----- ----- -0.272 RESID 21 (R): ----- 0.161 ----- ----- ----- -0.159 RESID 22 (V): ----- -0.126 ----- ----- ----- 0.494 RESID 23 (R): ----- 0.047 ----- ----- ----- 0.714 RESID 24 (T): ----- -0.029 ----- ----- ----- -0.458 RESID 25 (D): ----- 0.014 ----- ----- ----- -0.008 RESID 26 (D): ----- 0.118 ----- ----- ----- 0.712 RESID 27 (Y): ----- -0.544 ----- ----- ----- -0.686 RESID 28 (F): ----- -0.383 ----- ----- ----- 1.367 RESID 29 (Y): ----- -0.104 ----- ----- ----- -0.365 RESID 30 (E): ----- -0.431 ----- ----- ----- -0.185 RESID 31 (C): ----- -0.437 ----- ----- ----- 1.500 RESID 32 (C): ----- -0.090 ----- ----- ----- 0.816 RESID 33 (T): ----- 0.416 ----- ----- ----- -0.009 RESID 34 (S): ----- 0.681 ----- ----- ----- -0.047 RESID 35 (E): ----- -0.087 ----- ----- ----- 0.329 RESID 36 (S): ----- -0.364 ----- ----- ----- -0.129 RESID 37 (T): ----- -0.040 ----- ----- ----- -0.153 RESID 38 (F): ----- 0.262 ----- ----- ----- 0.931 RESID 39 (K): ----- -0.098 ----- ----- ----- 0.592 RESID 40 (K): ----- 0.037 ----- ----- ----- -0.287 RESID 41 (C): ----- 0.387 ----- ----- ----- 0.308 RESID 42 (Q): ----- -0.290 ----- ----- ----- -0.275 RESID 43 (T): ----- 0.129 ----- ----- ----- -0.629 RESID 44 (M): ----- -0.104 ----- ----- ----- 0.381 RESID 45 (L): ----- 0.067 ----- ----- ----- 0.035 RESID 46 (H): ----- -0.194 ----- ----- ----- 0.188 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 45 Average Difference: 0.075 +/- 0.307 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: 0.652 ppm Count: 45 Average Difference: -0.173 +/- 0.635 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.493 0.053 RESID 2 (D): H 8.670 8.670 8.555 0.115 RESID 3 (D): HA 4.203 4.203 4.517 -0.314 RESID 3 (D): H 8.316 8.316 8.320 -0.004 RESID 4 (K): HA 4.171 4.171 3.829 0.342 RESID 4 (K): H 8.295 8.295 8.593 -0.298 RESID 5 (C): HA 3.810 3.810 4.591 -0.781 RESID 5 (C): H 8.498 8.498 7.669 0.829 RESID 6 (E): HA 3.949 3.949 4.029 -0.080 RESID 6 (E): H 7.303 7.303 8.635 -1.332 RESID 7 (D): HA 4.683 4.683 4.603 0.080 RESID 7 (D): H 7.084 7.084 8.161 -1.077 RESID 8 (S): HA 4.743 4.743 4.684 0.059 RESID 8 (S): H 7.116 7.116 8.337 -1.221 RESID 9 (L): HA 4.294 4.294 4.132 0.162 RESID 9 (L): H 8.759 8.759 8.738 0.021 RESID 10 (R): HA 3.957 3.957 4.280 -0.323 RESID 10 (R): H 8.297 8.297 8.178 0.119 RESID 11 (R): HA 3.837 3.837 4.017 -0.180 RESID 11 (R): H 7.563 7.563 8.350 -0.787 RESID 12 (E): HA 4.263 4.263 4.091 0.172 RESID 12 (E): H 8.225 8.225 7.810 0.415 RESID 13 (I): HA 3.745 3.745 3.895 -0.150 RESID 13 (I): H 9.074 9.074 7.668 1.406 RESID 14 (A): HA 4.124 4.124 4.188 -0.064 RESID 14 (A): H 7.961 7.961 7.603 0.358 RESID 15 (C): HA 5.043 5.043 4.490 0.553 RESID 15 (C): H 9.032 9.032 7.613 1.419 RESID 16 (T): HA 3.960 3.960 4.292 -0.332 RESID 16 (T): H 8.529 8.529 8.406 0.123 RESID 17 (K): HA 4.166 4.166 4.482 -0.317 RESID 17 (K): H 8.074 8.074 7.688 0.386 RESID 18 (C): HA 3.785 3.785 4.348 -0.563 RESID 18 (C): H 9.312 9.312 8.055 1.257 RESID 19 (R): HA 3.832 3.832 4.251 -0.419 RESID 19 (R): H 8.724 8.724 7.936 0.788 RESID 20 (D): HA 4.485 4.485 4.455 0.030 RESID 20 (D): H 7.612 7.612 7.888 -0.276 RESID 21 (R): HA 4.304 4.304 4.159 0.145 RESID 21 (R): H 7.375 7.375 7.360 0.015 RESID 22 (V): HA 3.789 3.789 3.879 -0.090 RESID 22 (V): H 7.818 7.818 7.267 0.551 RESID 23 (R): HA 4.068 4.068 3.942 0.126 RESID 23 (R): H 8.440 8.440 8.080 0.360 RESID 24 (T): HA 4.593 4.593 4.634 -0.041 RESID 24 (T): H 7.101 7.101 7.526 -0.425 RESID 25 (D): HA 4.448 4.448 4.327 0.121 RESID 25 (D): H 8.938 8.938 8.985 -0.047 RESID 26 (D): HA 4.795 4.795 4.556 0.239 RESID 26 (D): H 8.846 8.846 8.738 0.108 RESID 27 (Y): HA 3.757 3.757 4.808 -1.051 RESID 27 (Y): H 7.545 7.545 8.361 -0.816 RESID 28 (F): HA 3.884 3.884 4.289 -0.405 RESID 28 (F): H 9.120 9.120 7.926 1.194 RESID 29 (Y): HA 3.820 3.820 3.989 -0.169 RESID 29 (Y): H 8.282 8.282 8.201 0.081 RESID 30 (E): HA 3.571 3.571 3.865 -0.294 RESID 30 (E): H 7.690 7.690 8.261 -0.571 RESID 31 (C): HA 3.594 3.594 3.804 -0.210 RESID 31 (C): H 8.820 8.820 7.689 1.131 RESID 32 (C): HA 3.855 3.855 4.143 -0.288 RESID 32 (C): H 8.097 8.097 7.265 0.832 RESID 33 (T): HA 4.551 4.551 4.607 -0.056 RESID 33 (T): H 7.165 7.165 7.059 0.106 RESID 34 (S): HA 4.902 4.902 4.122 0.780 RESID 34 (S): H 8.339 8.339 8.476 -0.137 RESID 35 (E): HA 4.172 4.172 4.210 -0.038 RESID 35 (E): H 9.263 9.263 9.102 0.161 RESID 36 (S): HA 3.859 3.859 4.229 -0.370 RESID 36 (S): H 8.468 8.468 8.165 0.303 RESID 37 (T): HA 3.899 3.899 3.911 -0.012 RESID 37 (T): H 7.770 7.770 7.563 0.207 RESID 38 (F): HA 4.614 4.614 4.076 0.538 RESID 38 (F): H 8.408 8.408 8.441 -0.033 RESID 39 (K): HA 3.789 3.789 4.057 -0.268 RESID 39 (K): H 8.595 8.595 7.835 0.760 RESID 40 (K): HA 4.050 4.050 4.160 -0.110 RESID 40 (K): H 7.505 7.505 7.584 -0.079 RESID 41 (C): HA 4.676 4.676 4.327 0.349 RESID 41 (C): H 8.204 8.204 8.260 -0.056 RESID 42 (Q): HA 3.727 3.727 4.152 -0.425 RESID 42 (Q): H 8.267 8.267 7.918 0.349 RESID 43 (T): HA 4.210 4.210 4.086 0.124 RESID 43 (T): H 7.858 7.858 8.311 -0.453 RESID 44 (M): HA 4.160 4.160 4.451 -0.291 RESID 44 (M): H 8.002 8.002 7.570 0.432 RESID 45 (L): HA 4.179 4.179 3.971 0.208 RESID 45 (L): H 7.721 7.721 7.613 0.108 RESID 46 (H): HA 4.526 4.526 4.704 -0.178 RESID 46 (H): H 7.709 7.709 7.817 -0.108 N HA C CA CB H RESID 3 (D): ----- -0.314 ----- ----- ----- -0.004 RESID 4 (K): ----- 0.342 ----- ----- ----- -0.298 RESID 5 (C): ----- -0.781 ----- ----- ----- 0.829 RESID 6 (E): ----- -0.080 ----- ----- ----- -1.332 RESID 7 (D): ----- 0.080 ----- ----- ----- -1.077 RESID 8 (S): ----- 0.059 ----- ----- ----- -1.221 RESID 9 (L): ----- 0.162 ----- ----- ----- 0.021 RESID 10 (R): ----- -0.323 ----- ----- ----- 0.119 RESID 11 (R): ----- -0.180 ----- ----- ----- -0.787 RESID 12 (E): ----- 0.172 ----- ----- ----- 0.415 RESID 13 (I): ----- -0.150 ----- ----- ----- 1.406 RESID 14 (A): ----- -0.064 ----- ----- ----- 0.358 RESID 15 (C): ----- 0.553 ----- ----- ----- 1.419 RESID 16 (T): ----- -0.332 ----- ----- ----- 0.123 RESID 17 (K): ----- -0.317 ----- ----- ----- 0.386 RESID 18 (C): ----- -0.563 ----- ----- ----- 1.257 RESID 19 (R): ----- -0.419 ----- ----- ----- 0.788 RESID 20 (D): ----- 0.030 ----- ----- ----- -0.276 RESID 21 (R): ----- 0.145 ----- ----- ----- 0.015 RESID 22 (V): ----- -0.090 ----- ----- ----- 0.551 RESID 23 (R): ----- 0.126 ----- ----- ----- 0.360 RESID 24 (T): ----- -0.041 ----- ----- ----- -0.425 RESID 25 (D): ----- 0.121 ----- ----- ----- -0.047 RESID 26 (D): ----- 0.239 ----- ----- ----- 0.108 RESID 27 (Y): ----- -1.051 ----- ----- ----- -0.816 RESID 28 (F): ----- -0.405 ----- ----- ----- 1.194 RESID 29 (Y): ----- -0.169 ----- ----- ----- 0.081 RESID 30 (E): ----- -0.294 ----- ----- ----- -0.571 RESID 31 (C): ----- -0.210 ----- ----- ----- 1.131 RESID 32 (C): ----- -0.288 ----- ----- ----- 0.832 RESID 33 (T): ----- -0.056 ----- ----- ----- 0.106 RESID 34 (S): ----- 0.780 ----- ----- ----- -0.137 RESID 35 (E): ----- -0.038 ----- ----- ----- 0.161 RESID 36 (S): ----- -0.370 ----- ----- ----- 0.303 RESID 37 (T): ----- -0.012 ----- ----- ----- 0.207 RESID 38 (F): ----- 0.538 ----- ----- ----- -0.033 RESID 39 (K): ----- -0.268 ----- ----- ----- 0.760 RESID 40 (K): ----- -0.110 ----- ----- ----- -0.079 RESID 41 (C): ----- 0.349 ----- ----- ----- -0.056 RESID 42 (Q): ----- -0.425 ----- ----- ----- 0.349 RESID 43 (T): ----- 0.124 ----- ----- ----- -0.453 RESID 44 (M): ----- -0.291 ----- ----- ----- 0.432 RESID 45 (L): ----- 0.208 ----- ----- ----- 0.108 RESID 46 (H): ----- -0.178 ----- ----- ----- -0.108 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 45 Average Difference: 0.083 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 45 Average Difference: -0.138 +/- 0.641 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.321 0.225 RESID 2 (D): H 8.670 8.670 8.559 0.111 RESID 3 (D): HA 4.203 4.203 4.440 -0.237 RESID 3 (D): H 8.316 8.316 8.345 -0.029 RESID 4 (K): HA 4.171 4.171 3.899 0.272 RESID 4 (K): H 8.295 8.295 8.789 -0.494 RESID 5 (C): HA 3.810 3.810 4.584 -0.774 RESID 5 (C): H 8.498 8.498 7.874 0.624 RESID 6 (E): HA 3.949 3.949 4.185 -0.236 RESID 6 (E): H 7.303 7.303 8.349 -1.046 RESID 7 (D): HA 4.683 4.683 4.604 0.079 RESID 7 (D): H 7.084 7.084 8.445 -1.361 RESID 8 (S): HA 4.743 4.743 4.654 0.089 RESID 8 (S): H 7.116 7.116 7.945 -0.829 RESID 9 (L): HA 4.294 4.294 4.220 0.074 RESID 9 (L): H 8.759 8.759 8.961 -0.202 RESID 10 (R): HA 3.957 3.957 4.301 -0.344 RESID 10 (R): H 8.297 8.297 8.495 -0.198 RESID 11 (R): HA 3.837 3.837 4.243 -0.406 RESID 11 (R): H 7.563 7.563 8.639 -1.076 RESID 12 (E): HA 4.263 4.263 4.228 0.035 RESID 12 (E): H 8.225 8.225 7.678 0.547 RESID 13 (I): HA 3.745 3.745 3.704 0.041 RESID 13 (I): H 9.074 9.074 7.484 1.590 RESID 14 (A): HA 4.124 4.124 4.197 -0.073 RESID 14 (A): H 7.961 7.961 7.609 0.352 RESID 15 (C): HA 5.043 5.043 4.079 0.964 RESID 15 (C): H 9.032 9.032 8.478 0.554 RESID 16 (T): HA 3.960 3.960 4.310 -0.350 RESID 16 (T): H 8.529 8.529 8.827 -0.298 RESID 17 (K): HA 4.166 4.166 4.169 -0.003 RESID 17 (K): H 8.074 8.074 7.737 0.337 RESID 18 (C): HA 3.785 3.785 4.177 -0.392 RESID 18 (C): H 9.312 9.312 7.796 1.516 RESID 19 (R): HA 3.832 3.832 4.087 -0.255 RESID 19 (R): H 8.724 8.724 7.684 1.040 RESID 20 (D): HA 4.485 4.485 4.339 0.146 RESID 20 (D): H 7.612 7.612 7.955 -0.343 RESID 21 (R): HA 4.304 4.304 4.085 0.219 RESID 21 (R): H 7.375 7.375 7.515 -0.140 RESID 22 (V): HA 3.789 3.789 3.718 0.071 RESID 22 (V): H 7.818 7.818 7.302 0.516 RESID 23 (R): HA 4.068 4.068 3.977 0.091 RESID 23 (R): H 8.440 8.440 8.435 0.005 RESID 24 (T): HA 4.593 4.593 4.630 -0.037 RESID 24 (T): H 7.101 7.101 7.525 -0.424 RESID 25 (D): HA 4.448 4.448 4.470 -0.022 RESID 25 (D): H 8.938 8.938 8.969 -0.031 RESID 26 (D): HA 4.795 4.795 4.592 0.203 RESID 26 (D): H 8.846 8.846 8.850 -0.004 RESID 27 (Y): HA 3.757 3.757 4.245 -0.488 RESID 27 (Y): H 7.545 7.545 7.608 -0.063 RESID 28 (F): HA 3.884 3.884 4.219 -0.335 RESID 28 (F): H 9.120 9.120 7.548 1.572 RESID 29 (Y): HA 3.820 3.820 4.165 -0.345 RESID 29 (Y): H 8.282 8.282 8.032 0.250 RESID 30 (E): HA 3.571 3.571 4.219 -0.648 RESID 30 (E): H 7.690 7.690 7.892 -0.202 RESID 31 (C): HA 3.594 3.594 4.185 -0.591 RESID 31 (C): H 8.820 8.820 7.537 1.283 RESID 32 (C): HA 3.855 3.855 4.495 -0.640 RESID 32 (C): H 8.097 8.097 7.547 0.550 RESID 33 (T): HA 4.551 4.551 4.254 0.297 RESID 33 (T): H 7.165 7.165 7.122 0.043 RESID 34 (S): HA 4.902 4.902 4.306 0.596 RESID 34 (S): H 8.339 8.339 8.432 -0.093 RESID 35 (E): HA 4.172 4.172 4.241 -0.069 RESID 35 (E): H 9.263 9.263 8.920 0.343 RESID 36 (S): HA 3.859 3.859 4.223 -0.364 RESID 36 (S): H 8.468 8.468 8.410 0.058 RESID 37 (T): HA 3.899 3.899 4.233 -0.334 RESID 37 (T): H 7.770 7.770 7.897 -0.127 RESID 38 (F): HA 4.614 4.614 4.186 0.428 RESID 38 (F): H 8.408 8.408 7.655 0.753 RESID 39 (K): HA 3.789 3.789 4.253 -0.464 RESID 39 (K): H 8.595 8.595 8.381 0.214 RESID 40 (K): HA 4.050 4.050 4.102 -0.052 RESID 40 (K): H 7.505 7.505 7.499 0.006 RESID 41 (C): HA 4.676 4.676 4.079 0.597 RESID 41 (C): H 8.204 8.204 7.941 0.263 RESID 42 (Q): HA 3.727 3.727 4.063 -0.336 RESID 42 (Q): H 8.267 8.267 8.143 0.124 RESID 43 (T): HA 4.210 4.210 4.002 0.208 RESID 43 (T): H 7.858 7.858 8.245 -0.387 RESID 44 (M): HA 4.160 4.160 4.368 -0.208 RESID 44 (M): H 8.002 8.002 8.465 -0.463 RESID 45 (L): HA 4.179 4.179 3.897 0.282 RESID 45 (L): H 7.721 7.721 7.740 -0.019 RESID 46 (H): HA 4.526 4.526 4.624 -0.098 RESID 46 (H): H 7.709 7.709 7.550 0.159 N HA C CA CB H RESID 3 (D): ----- -0.237 ----- ----- ----- -0.029 RESID 4 (K): ----- 0.272 ----- ----- ----- -0.494 RESID 5 (C): ----- -0.774 ----- ----- ----- 0.624 RESID 6 (E): ----- -0.236 ----- ----- ----- -1.046 RESID 7 (D): ----- 0.079 ----- ----- ----- -1.361 RESID 8 (S): ----- 0.089 ----- ----- ----- -0.829 RESID 9 (L): ----- 0.074 ----- ----- ----- -0.202 RESID 10 (R): ----- -0.344 ----- ----- ----- -0.198 RESID 11 (R): ----- -0.406 ----- ----- ----- -1.076 RESID 12 (E): ----- 0.035 ----- ----- ----- 0.547 RESID 13 (I): ----- 0.041 ----- ----- ----- 1.590 RESID 14 (A): ----- -0.073 ----- ----- ----- 0.352 RESID 15 (C): ----- 0.964 ----- ----- ----- 0.554 RESID 16 (T): ----- -0.350 ----- ----- ----- -0.298 RESID 17 (K): ----- -0.003 ----- ----- ----- 0.337 RESID 18 (C): ----- -0.392 ----- ----- ----- 1.516 RESID 19 (R): ----- -0.255 ----- ----- ----- 1.040 RESID 20 (D): ----- 0.146 ----- ----- ----- -0.343 RESID 21 (R): ----- 0.219 ----- ----- ----- -0.140 RESID 22 (V): ----- 0.071 ----- ----- ----- 0.516 RESID 23 (R): ----- 0.091 ----- ----- ----- 0.005 RESID 24 (T): ----- -0.037 ----- ----- ----- -0.424 RESID 25 (D): ----- -0.022 ----- ----- ----- -0.031 RESID 26 (D): ----- 0.203 ----- ----- ----- -0.004 RESID 27 (Y): ----- -0.488 ----- ----- ----- -0.063 RESID 28 (F): ----- -0.335 ----- ----- ----- 1.572 RESID 29 (Y): ----- -0.345 ----- ----- ----- 0.250 RESID 30 (E): ----- -0.648 ----- ----- ----- -0.202 RESID 31 (C): ----- -0.591 ----- ----- ----- 1.283 RESID 32 (C): ----- -0.640 ----- ----- ----- 0.550 RESID 33 (T): ----- 0.297 ----- ----- ----- 0.043 RESID 34 (S): ----- 0.596 ----- ----- ----- -0.093 RESID 35 (E): ----- -0.069 ----- ----- ----- 0.343 RESID 36 (S): ----- -0.364 ----- ----- ----- 0.058 RESID 37 (T): ----- -0.334 ----- ----- ----- -0.127 RESID 38 (F): ----- 0.428 ----- ----- ----- 0.753 RESID 39 (K): ----- -0.464 ----- ----- ----- 0.214 RESID 40 (K): ----- -0.052 ----- ----- ----- 0.006 RESID 41 (C): ----- 0.597 ----- ----- ----- 0.263 RESID 42 (Q): ----- -0.336 ----- ----- ----- 0.124 RESID 43 (T): ----- 0.208 ----- ----- ----- -0.387 RESID 44 (M): ----- -0.208 ----- ----- ----- -0.463 RESID 45 (L): ----- 0.282 ----- ----- ----- -0.019 RESID 46 (H): ----- -0.098 ----- ----- ----- 0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 45 Average Difference: 0.071 +/- 0.360 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: 45 Average Difference: -0.111 +/- 0.642 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.264 0.282 RESID 2 (D): H 8.670 8.670 8.337 0.333 RESID 3 (D): HA 4.203 4.203 4.526 -0.323 RESID 3 (D): H 8.316 8.316 8.384 -0.068 RESID 4 (K): HA 4.171 4.171 3.899 0.272 RESID 4 (K): H 8.295 8.295 8.043 0.252 RESID 5 (C): HA 3.810 3.810 4.636 -0.826 RESID 5 (C): H 8.498 8.498 8.018 0.479 RESID 6 (E): HA 3.949 3.949 4.170 -0.221 RESID 6 (E): H 7.303 7.303 8.499 -1.196 RESID 7 (D): HA 4.683 4.683 4.750 -0.067 RESID 7 (D): H 7.084 7.084 8.168 -1.084 RESID 8 (S): HA 4.743 4.743 4.765 -0.022 RESID 8 (S): H 7.116 7.116 7.705 -0.589 RESID 9 (L): HA 4.294 4.294 4.190 0.104 RESID 9 (L): H 8.759 8.759 8.867 -0.108 RESID 10 (R): HA 3.957 3.957 4.203 -0.246 RESID 10 (R): H 8.297 8.297 7.958 0.339 RESID 11 (R): HA 3.837 3.837 4.230 -0.393 RESID 11 (R): H 7.563 7.563 8.216 -0.653 RESID 12 (E): HA 4.263 4.263 4.261 0.002 RESID 12 (E): H 8.225 8.225 8.212 0.013 RESID 13 (I): HA 3.745 3.745 3.881 -0.136 RESID 13 (I): H 9.074 9.074 7.422 1.652 RESID 14 (A): HA 4.124 4.124 4.065 0.059 RESID 14 (A): H 7.961 7.961 7.772 0.189 RESID 15 (C): HA 5.043 5.043 3.821 1.222 RESID 15 (C): H 9.032 9.032 9.079 -0.047 RESID 16 (T): HA 3.960 3.960 4.265 -0.305 RESID 16 (T): H 8.529 8.529 7.685 0.844 RESID 17 (K): HA 4.166 4.166 4.031 0.135 RESID 17 (K): H 8.074 8.074 7.620 0.454 RESID 18 (C): HA 3.785 3.785 4.177 -0.392 RESID 18 (C): H 9.312 9.312 7.629 1.683 RESID 19 (R): HA 3.832 3.832 4.226 -0.394 RESID 19 (R): H 8.724 8.724 7.971 0.753 RESID 20 (D): HA 4.485 4.485 4.445 0.040 RESID 20 (D): H 7.612 7.612 8.809 -1.197 RESID 21 (R): HA 4.304 4.304 4.207 0.097 RESID 21 (R): H 7.375 7.375 7.570 -0.195 RESID 22 (V): HA 3.789 3.789 3.942 -0.153 RESID 22 (V): H 7.818 7.818 7.157 0.661 RESID 23 (R): HA 4.068 4.068 3.942 0.126 RESID 23 (R): H 8.440 8.440 8.443 -0.003 RESID 24 (T): HA 4.593 4.593 4.566 0.027 RESID 24 (T): H 7.101 7.101 7.484 -0.383 RESID 25 (D): HA 4.448 4.448 4.299 0.149 RESID 25 (D): H 8.938 8.938 9.059 -0.121 RESID 26 (D): HA 4.795 4.795 4.708 0.087 RESID 26 (D): H 8.846 8.846 8.702 0.144 RESID 27 (Y): HA 3.757 3.757 4.201 -0.444 RESID 27 (Y): H 7.545 7.545 8.690 -1.145 RESID 28 (F): HA 3.884 3.884 3.980 -0.096 RESID 28 (F): H 9.120 9.120 7.942 1.178 RESID 29 (Y): HA 3.820 3.820 4.212 -0.392 RESID 29 (Y): H 8.282 8.282 8.051 0.231 RESID 30 (E): HA 3.571 3.571 4.149 -0.578 RESID 30 (E): H 7.690 7.690 8.304 -0.614 RESID 31 (C): HA 3.594 3.594 4.058 -0.464 RESID 31 (C): H 8.820 8.820 8.109 0.711 RESID 32 (C): HA 3.855 3.855 4.405 -0.550 RESID 32 (C): H 8.097 8.097 7.904 0.193 RESID 33 (T): HA 4.551 4.551 4.310 0.241 RESID 33 (T): H 7.165 7.165 7.157 0.008 RESID 34 (S): HA 4.902 4.902 4.365 0.537 RESID 34 (S): H 8.339 8.339 8.525 -0.186 RESID 35 (E): HA 4.172 4.172 4.162 0.010 RESID 35 (E): H 9.263 9.263 8.941 0.322 RESID 36 (S): HA 3.859 3.859 4.275 -0.416 RESID 36 (S): H 8.468 8.468 8.350 0.118 RESID 37 (T): HA 3.899 3.899 4.055 -0.156 RESID 37 (T): H 7.770 7.770 8.187 -0.417 RESID 38 (F): HA 4.614 4.614 4.046 0.568 RESID 38 (F): H 8.408 8.408 7.373 1.035 RESID 39 (K): HA 3.789 3.789 3.910 -0.121 RESID 39 (K): H 8.595 8.595 7.830 0.765 RESID 40 (K): HA 4.050 4.050 4.006 0.044 RESID 40 (K): H 7.505 7.505 7.377 0.128 RESID 41 (C): HA 4.676 4.676 4.172 0.504 RESID 41 (C): H 8.204 8.204 7.867 0.337 RESID 42 (Q): HA 3.727 3.727 4.031 -0.304 RESID 42 (Q): H 8.267 8.267 7.691 0.576 RESID 43 (T): HA 4.210 4.210 4.006 0.204 RESID 43 (T): H 7.858 7.858 7.756 0.102 RESID 44 (M): HA 4.160 4.160 4.410 -0.250 RESID 44 (M): H 8.002 8.002 7.865 0.137 RESID 45 (L): HA 4.179 4.179 4.061 0.118 RESID 45 (L): H 7.721 7.721 7.216 0.505 RESID 46 (H): HA 4.526 4.526 4.388 0.138 RESID 46 (H): H 7.709 7.709 7.554 0.155 N HA C CA CB H RESID 3 (D): ----- -0.323 ----- ----- ----- -0.068 RESID 4 (K): ----- 0.272 ----- ----- ----- 0.252 RESID 5 (C): ----- -0.826 ----- ----- ----- 0.479 RESID 6 (E): ----- -0.221 ----- ----- ----- -1.196 RESID 7 (D): ----- -0.067 ----- ----- ----- -1.084 RESID 8 (S): ----- -0.022 ----- ----- ----- -0.589 RESID 9 (L): ----- 0.104 ----- ----- ----- -0.108 RESID 10 (R): ----- -0.246 ----- ----- ----- 0.339 RESID 11 (R): ----- -0.393 ----- ----- ----- -0.653 RESID 12 (E): ----- 0.002 ----- ----- ----- 0.013 RESID 13 (I): ----- -0.136 ----- ----- ----- 1.652 RESID 14 (A): ----- 0.059 ----- ----- ----- 0.189 RESID 15 (C): ----- 1.222 ----- ----- ----- -0.047 RESID 16 (T): ----- -0.305 ----- ----- ----- 0.844 RESID 17 (K): ----- 0.135 ----- ----- ----- 0.454 RESID 18 (C): ----- -0.392 ----- ----- ----- 1.683 RESID 19 (R): ----- -0.394 ----- ----- ----- 0.753 RESID 20 (D): ----- 0.040 ----- ----- ----- -1.197 RESID 21 (R): ----- 0.097 ----- ----- ----- -0.195 RESID 22 (V): ----- -0.153 ----- ----- ----- 0.661 RESID 23 (R): ----- 0.126 ----- ----- ----- -0.003 RESID 24 (T): ----- 0.027 ----- ----- ----- -0.383 RESID 25 (D): ----- 0.149 ----- ----- ----- -0.121 RESID 26 (D): ----- 0.087 ----- ----- ----- 0.144 RESID 27 (Y): ----- -0.444 ----- ----- ----- -1.145 RESID 28 (F): ----- -0.096 ----- ----- ----- 1.178 RESID 29 (Y): ----- -0.392 ----- ----- ----- 0.231 RESID 30 (E): ----- -0.578 ----- ----- ----- -0.614 RESID 31 (C): ----- -0.464 ----- ----- ----- 0.711 RESID 32 (C): ----- -0.550 ----- ----- ----- 0.193 RESID 33 (T): ----- 0.241 ----- ----- ----- 0.008 RESID 34 (S): ----- 0.537 ----- ----- ----- -0.186 RESID 35 (E): ----- 0.010 ----- ----- ----- 0.322 RESID 36 (S): ----- -0.416 ----- ----- ----- 0.118 RESID 37 (T): ----- -0.156 ----- ----- ----- -0.417 RESID 38 (F): ----- 0.568 ----- ----- ----- 1.035 RESID 39 (K): ----- -0.121 ----- ----- ----- 0.765 RESID 40 (K): ----- 0.044 ----- ----- ----- 0.128 RESID 41 (C): ----- 0.504 ----- ----- ----- 0.337 RESID 42 (Q): ----- -0.304 ----- ----- ----- 0.576 RESID 43 (T): ----- 0.204 ----- ----- ----- 0.102 RESID 44 (M): ----- -0.250 ----- ----- ----- 0.137 RESID 45 (L): ----- 0.118 ----- ----- ----- 0.505 RESID 46 (H): ----- 0.138 ----- ----- ----- 0.155 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: 45 Average Difference: 0.051 +/- 0.360 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: 0.659 ppm Count: 45 Average Difference: -0.140 +/- 0.651 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.261 0.284 RESID 2 (D): H 8.670 8.670 8.898 -0.228 RESID 3 (D): HA 4.203 4.203 4.654 -0.451 RESID 3 (D): H 8.316 8.316 8.419 -0.103 RESID 4 (K): HA 4.171 4.171 3.913 0.258 RESID 4 (K): H 8.295 8.295 7.886 0.409 RESID 5 (C): HA 3.810 3.810 4.635 -0.825 RESID 5 (C): H 8.498 8.498 7.914 0.584 RESID 6 (E): HA 3.949 3.949 4.083 -0.134 RESID 6 (E): H 7.303 7.303 8.475 -1.172 RESID 7 (D): HA 4.683 4.683 4.591 0.092 RESID 7 (D): H 7.084 7.084 8.377 -1.293 RESID 8 (S): HA 4.743 4.743 4.624 0.119 RESID 8 (S): H 7.116 7.116 7.537 -0.421 RESID 9 (L): HA 4.294 4.294 4.086 0.208 RESID 9 (L): H 8.759 8.759 8.944 -0.185 RESID 10 (R): HA 3.957 3.957 4.240 -0.283 RESID 10 (R): H 8.297 8.297 8.194 0.103 RESID 11 (R): HA 3.837 3.837 4.206 -0.369 RESID 11 (R): H 7.563 7.563 8.113 -0.550 RESID 12 (E): HA 4.263 4.263 4.284 -0.021 RESID 12 (E): H 8.225 8.225 7.868 0.357 RESID 13 (I): HA 3.745 3.745 3.844 -0.099 RESID 13 (I): H 9.074 9.074 7.505 1.569 RESID 14 (A): HA 4.124 4.124 4.229 -0.105 RESID 14 (A): H 7.961 7.961 7.788 0.173 RESID 15 (C): HA 5.043 5.043 4.399 0.644 RESID 15 (C): H 9.032 9.032 7.594 1.438 RESID 16 (T): HA 3.960 3.960 4.235 -0.275 RESID 16 (T): H 8.529 8.529 8.489 0.040 RESID 17 (K): HA 4.166 4.166 4.055 0.111 RESID 17 (K): H 8.074 8.074 8.046 0.028 RESID 18 (C): HA 3.785 3.785 4.399 -0.614 RESID 18 (C): H 9.312 9.312 8.218 1.094 RESID 19 (R): HA 3.832 3.832 4.235 -0.403 RESID 19 (R): H 8.724 8.724 7.767 0.957 RESID 20 (D): HA 4.485 4.485 4.306 0.178 RESID 20 (D): H 7.612 7.612 8.851 -1.239 RESID 21 (R): HA 4.304 4.304 4.159 0.145 RESID 21 (R): H 7.375 7.375 7.550 -0.175 RESID 22 (V): HA 3.789 3.789 3.839 -0.050 RESID 22 (V): H 7.818 7.818 7.231 0.587 RESID 23 (R): HA 4.068 4.068 3.903 0.165 RESID 23 (R): H 8.440 8.440 8.221 0.219 RESID 24 (T): HA 4.593 4.593 4.545 0.048 RESID 24 (T): H 7.101 7.101 7.410 -0.309 RESID 25 (D): HA 4.448 4.448 4.274 0.174 RESID 25 (D): H 8.938 8.938 9.013 -0.075 RESID 26 (D): HA 4.795 4.795 4.664 0.131 RESID 26 (D): H 8.846 8.846 8.431 0.415 RESID 27 (Y): HA 3.757 3.757 4.106 -0.349 RESID 27 (Y): H 7.545 7.545 8.117 -0.572 RESID 28 (F): HA 3.884 3.884 4.098 -0.214 RESID 28 (F): H 9.120 9.120 7.898 1.222 RESID 29 (Y): HA 3.820 3.820 4.048 -0.228 RESID 29 (Y): H 8.282 8.282 8.057 0.225 RESID 30 (E): HA 3.571 3.571 4.195 -0.624 RESID 30 (E): H 7.690 7.690 7.638 0.052 RESID 31 (C): HA 3.594 3.594 3.927 -0.333 RESID 31 (C): H 8.820 8.820 7.562 1.258 RESID 32 (C): HA 3.855 3.855 4.354 -0.499 RESID 32 (C): H 8.097 8.097 7.557 0.540 RESID 33 (T): HA 4.551 4.551 4.177 0.374 RESID 33 (T): H 7.165 7.165 7.332 -0.167 RESID 34 (S): HA 4.902 4.902 4.264 0.638 RESID 34 (S): H 8.339 8.339 8.452 -0.113 RESID 35 (E): HA 4.172 4.172 4.281 -0.109 RESID 35 (E): H 9.263 9.263 8.752 0.511 RESID 36 (S): HA 3.859 3.859 4.204 -0.345 RESID 36 (S): H 8.468 8.468 8.634 -0.166 RESID 37 (T): HA 3.899 3.899 4.004 -0.105 RESID 37 (T): H 7.770 7.770 7.894 -0.124 RESID 38 (F): HA 4.614 4.614 4.050 0.564 RESID 38 (F): H 8.408 8.408 7.573 0.835 RESID 39 (K): HA 3.789 3.789 4.039 -0.250 RESID 39 (K): H 8.595 8.595 7.846 0.749 RESID 40 (K): HA 4.050 4.050 4.115 -0.065 RESID 40 (K): H 7.505 7.505 7.364 0.141 RESID 41 (C): HA 4.676 4.676 4.109 0.567 RESID 41 (C): H 8.204 8.204 8.271 -0.067 RESID 42 (Q): HA 3.727 3.727 4.136 -0.409 RESID 42 (Q): H 8.267 8.267 8.027 0.240 RESID 43 (T): HA 4.210 4.210 3.975 0.235 RESID 43 (T): H 7.858 7.858 7.524 0.334 RESID 44 (M): HA 4.160 4.160 4.165 -0.005 RESID 44 (M): H 8.002 8.002 8.374 -0.372 RESID 45 (L): HA 4.179 4.179 4.076 0.103 RESID 45 (L): H 7.721 7.721 7.789 -0.068 RESID 46 (H): HA 4.526 4.526 4.657 -0.131 RESID 46 (H): H 7.709 7.709 7.520 0.189 N HA C CA CB H RESID 3 (D): ----- -0.451 ----- ----- ----- -0.103 RESID 4 (K): ----- 0.258 ----- ----- ----- 0.409 RESID 5 (C): ----- -0.825 ----- ----- ----- 0.584 RESID 6 (E): ----- -0.134 ----- ----- ----- -1.172 RESID 7 (D): ----- 0.092 ----- ----- ----- -1.293 RESID 8 (S): ----- 0.119 ----- ----- ----- -0.421 RESID 9 (L): ----- 0.208 ----- ----- ----- -0.185 RESID 10 (R): ----- -0.283 ----- ----- ----- 0.103 RESID 11 (R): ----- -0.369 ----- ----- ----- -0.550 RESID 12 (E): ----- -0.021 ----- ----- ----- 0.357 RESID 13 (I): ----- -0.099 ----- ----- ----- 1.569 RESID 14 (A): ----- -0.105 ----- ----- ----- 0.173 RESID 15 (C): ----- 0.644 ----- ----- ----- 1.438 RESID 16 (T): ----- -0.275 ----- ----- ----- 0.040 RESID 17 (K): ----- 0.111 ----- ----- ----- 0.028 RESID 18 (C): ----- -0.614 ----- ----- ----- 1.094 RESID 19 (R): ----- -0.403 ----- ----- ----- 0.957 RESID 20 (D): ----- 0.178 ----- ----- ----- -1.239 RESID 21 (R): ----- 0.145 ----- ----- ----- -0.175 RESID 22 (V): ----- -0.050 ----- ----- ----- 0.587 RESID 23 (R): ----- 0.165 ----- ----- ----- 0.219 RESID 24 (T): ----- 0.048 ----- ----- ----- -0.309 RESID 25 (D): ----- 0.174 ----- ----- ----- -0.075 RESID 26 (D): ----- 0.131 ----- ----- ----- 0.415 RESID 27 (Y): ----- -0.349 ----- ----- ----- -0.572 RESID 28 (F): ----- -0.214 ----- ----- ----- 1.222 RESID 29 (Y): ----- -0.228 ----- ----- ----- 0.225 RESID 30 (E): ----- -0.624 ----- ----- ----- 0.052 RESID 31 (C): ----- -0.333 ----- ----- ----- 1.258 RESID 32 (C): ----- -0.499 ----- ----- ----- 0.540 RESID 33 (T): ----- 0.374 ----- ----- ----- -0.167 RESID 34 (S): ----- 0.638 ----- ----- ----- -0.113 RESID 35 (E): ----- -0.109 ----- ----- ----- 0.511 RESID 36 (S): ----- -0.345 ----- ----- ----- -0.166 RESID 37 (T): ----- -0.105 ----- ----- ----- -0.124 RESID 38 (F): ----- 0.564 ----- ----- ----- 0.835 RESID 39 (K): ----- -0.250 ----- ----- ----- 0.749 RESID 40 (K): ----- -0.065 ----- ----- ----- 0.141 RESID 41 (C): ----- 0.567 ----- ----- ----- -0.067 RESID 42 (Q): ----- -0.409 ----- ----- ----- 0.240 RESID 43 (T): ----- 0.235 ----- ----- ----- 0.334 RESID 44 (M): ----- -0.005 ----- ----- ----- -0.372 RESID 45 (L): ----- 0.103 ----- ----- ----- -0.068 RESID 46 (H): ----- -0.131 ----- ----- ----- 0.189 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.338 ppm Count: 45 Average Difference: 0.050 +/- 0.338 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: 0.648 ppm Count: 45 Average Difference: -0.153 +/- 0.637 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.432 0.114 RESID 2 (D): H 8.670 8.670 8.409 0.261 RESID 3 (D): HA 4.203 4.203 4.604 -0.401 RESID 3 (D): H 8.316 8.316 8.044 0.272 RESID 4 (K): HA 4.171 4.171 4.471 -0.300 RESID 4 (K): H 8.295 8.295 7.739 0.556 RESID 5 (C): HA 3.810 3.810 4.160 -0.350 RESID 5 (C): H 8.498 8.498 9.346 -0.848 RESID 6 (E): HA 3.949 3.949 4.006 -0.057 RESID 6 (E): H 7.303 7.303 8.579 -1.276 RESID 7 (D): HA 4.683 4.683 4.456 0.227 RESID 7 (D): H 7.084 7.084 8.471 -1.387 RESID 8 (S): HA 4.743 4.743 4.721 0.022 RESID 8 (S): H 7.116 7.116 7.765 -0.649 RESID 9 (L): HA 4.294 4.294 4.122 0.172 RESID 9 (L): H 8.759 8.759 8.842 -0.083 RESID 10 (R): HA 3.957 3.957 4.155 -0.198 RESID 10 (R): H 8.297 8.297 8.388 -0.091 RESID 11 (R): HA 3.837 3.837 4.460 -0.623 RESID 11 (R): H 7.563 7.563 8.464 -0.901 RESID 12 (E): HA 4.263 4.263 4.377 -0.114 RESID 12 (E): H 8.225 8.225 7.539 0.686 RESID 13 (I): HA 3.745 3.745 3.898 -0.153 RESID 13 (I): H 9.074 9.074 7.569 1.505 RESID 14 (A): HA 4.124 4.124 4.237 -0.113 RESID 14 (A): H 7.961 7.961 8.002 -0.041 RESID 15 (C): HA 5.043 5.043 4.162 0.880 RESID 15 (C): H 9.032 9.032 8.139 0.893 RESID 16 (T): HA 3.960 3.960 4.218 -0.258 RESID 16 (T): H 8.529 8.529 7.916 0.613 RESID 17 (K): HA 4.166 4.166 4.227 -0.061 RESID 17 (K): H 8.074 8.074 7.808 0.266 RESID 18 (C): HA 3.785 3.785 4.317 -0.532 RESID 18 (C): H 9.312 9.312 7.592 1.720 RESID 19 (R): HA 3.832 3.832 4.160 -0.328 RESID 19 (R): H 8.724 8.724 7.730 0.994 RESID 20 (D): HA 4.485 4.485 4.384 0.101 RESID 20 (D): H 7.612 7.612 7.924 -0.312 RESID 21 (R): HA 4.304 4.304 4.131 0.173 RESID 21 (R): H 7.375 7.375 7.483 -0.108 RESID 22 (V): HA 3.789 3.789 3.918 -0.129 RESID 22 (V): H 7.818 7.818 7.383 0.435 RESID 23 (R): HA 4.068 4.068 3.899 0.169 RESID 23 (R): H 8.440 8.440 8.036 0.404 RESID 24 (T): HA 4.593 4.593 4.590 0.003 RESID 24 (T): H 7.101 7.101 7.457 -0.356 RESID 25 (D): HA 4.448 4.448 4.260 0.188 RESID 25 (D): H 8.938 8.938 8.947 -0.009 RESID 26 (D): HA 4.795 4.795 4.573 0.222 RESID 26 (D): H 8.846 8.846 8.807 0.039 RESID 27 (Y): HA 3.757 3.757 4.317 -0.560 RESID 27 (Y): H 7.545 7.545 8.197 -0.652 RESID 28 (F): HA 3.884 3.884 4.216 -0.332 RESID 28 (F): H 9.120 9.120 7.966 1.154 RESID 29 (Y): HA 3.820 3.820 3.834 -0.014 RESID 29 (Y): H 8.282 8.282 7.589 0.693 RESID 30 (E): HA 3.571 3.571 3.952 -0.381 RESID 30 (E): H 7.690 7.690 8.035 -0.345 RESID 31 (C): HA 3.594 3.594 3.970 -0.376 RESID 31 (C): H 8.820 8.820 7.778 1.042 RESID 32 (C): HA 3.855 3.855 4.410 -0.555 RESID 32 (C): H 8.097 8.097 7.698 0.399 RESID 33 (T): HA 4.551 4.551 4.270 0.281 RESID 33 (T): H 7.165 7.165 7.014 0.151 RESID 34 (S): HA 4.902 4.902 4.185 0.717 RESID 34 (S): H 8.339 8.339 8.474 -0.135 RESID 35 (E): HA 4.172 4.172 4.021 0.151 RESID 35 (E): H 9.263 9.263 8.941 0.322 RESID 36 (S): HA 3.859 3.859 4.291 -0.432 RESID 36 (S): H 8.468 8.468 7.918 0.550 RESID 37 (T): HA 3.899 3.899 4.100 -0.201 RESID 37 (T): H 7.770 7.770 7.480 0.290 RESID 38 (F): HA 4.614 4.614 4.196 0.418 RESID 38 (F): H 8.408 8.408 7.858 0.550 RESID 39 (K): HA 3.789 3.789 4.209 -0.420 RESID 39 (K): H 8.595 8.595 7.765 0.830 RESID 40 (K): HA 4.050 4.050 4.088 -0.038 RESID 40 (K): H 7.505 7.505 7.545 -0.040 RESID 41 (C): HA 4.676 4.676 4.162 0.514 RESID 41 (C): H 8.204 8.204 7.897 0.307 RESID 42 (Q): HA 3.727 3.727 3.915 -0.188 RESID 42 (Q): H 8.267 8.267 8.103 0.164 RESID 43 (T): HA 4.210 4.210 4.124 0.086 RESID 43 (T): H 7.858 7.858 7.764 0.094 RESID 44 (M): HA 4.160 4.160 4.482 -0.322 RESID 44 (M): H 8.002 8.002 8.162 -0.160 RESID 45 (L): HA 4.179 4.179 4.440 -0.261 RESID 45 (L): H 7.721 7.721 8.268 -0.547 RESID 46 (H): HA 4.526 4.526 4.541 -0.015 RESID 46 (H): H 7.709 7.709 8.383 -0.674 N HA C CA CB H RESID 3 (D): ----- -0.401 ----- ----- ----- 0.272 RESID 4 (K): ----- -0.300 ----- ----- ----- 0.556 RESID 5 (C): ----- -0.350 ----- ----- ----- -0.848 RESID 6 (E): ----- -0.057 ----- ----- ----- -1.276 RESID 7 (D): ----- 0.227 ----- ----- ----- -1.387 RESID 8 (S): ----- 0.022 ----- ----- ----- -0.649 RESID 9 (L): ----- 0.172 ----- ----- ----- -0.083 RESID 10 (R): ----- -0.198 ----- ----- ----- -0.091 RESID 11 (R): ----- -0.623 ----- ----- ----- -0.901 RESID 12 (E): ----- -0.114 ----- ----- ----- 0.686 RESID 13 (I): ----- -0.153 ----- ----- ----- 1.505 RESID 14 (A): ----- -0.113 ----- ----- ----- -0.041 RESID 15 (C): ----- 0.880 ----- ----- ----- 0.893 RESID 16 (T): ----- -0.258 ----- ----- ----- 0.613 RESID 17 (K): ----- -0.061 ----- ----- ----- 0.266 RESID 18 (C): ----- -0.532 ----- ----- ----- 1.720 RESID 19 (R): ----- -0.328 ----- ----- ----- 0.994 RESID 20 (D): ----- 0.101 ----- ----- ----- -0.312 RESID 21 (R): ----- 0.173 ----- ----- ----- -0.108 RESID 22 (V): ----- -0.129 ----- ----- ----- 0.435 RESID 23 (R): ----- 0.169 ----- ----- ----- 0.404 RESID 24 (T): ----- 0.003 ----- ----- ----- -0.356 RESID 25 (D): ----- 0.188 ----- ----- ----- -0.009 RESID 26 (D): ----- 0.222 ----- ----- ----- 0.039 RESID 27 (Y): ----- -0.560 ----- ----- ----- -0.652 RESID 28 (F): ----- -0.332 ----- ----- ----- 1.154 RESID 29 (Y): ----- -0.014 ----- ----- ----- 0.693 RESID 30 (E): ----- -0.381 ----- ----- ----- -0.345 RESID 31 (C): ----- -0.376 ----- ----- ----- 1.042 RESID 32 (C): ----- -0.555 ----- ----- ----- 0.399 RESID 33 (T): ----- 0.281 ----- ----- ----- 0.151 RESID 34 (S): ----- 0.717 ----- ----- ----- -0.135 RESID 35 (E): ----- 0.151 ----- ----- ----- 0.322 RESID 36 (S): ----- -0.432 ----- ----- ----- 0.550 RESID 37 (T): ----- -0.201 ----- ----- ----- 0.290 RESID 38 (F): ----- 0.418 ----- ----- ----- 0.550 RESID 39 (K): ----- -0.420 ----- ----- ----- 0.830 RESID 40 (K): ----- -0.038 ----- ----- ----- -0.040 RESID 41 (C): ----- 0.514 ----- ----- ----- 0.307 RESID 42 (Q): ----- -0.188 ----- ----- ----- 0.164 RESID 43 (T): ----- 0.086 ----- ----- ----- 0.094 RESID 44 (M): ----- -0.322 ----- ----- ----- -0.160 RESID 45 (L): ----- -0.261 ----- ----- ----- -0.547 RESID 46 (H): ----- -0.015 ----- ----- ----- -0.674 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 45 Average Difference: 0.073 +/- 0.331 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: 0.675 ppm Count: 45 Average Difference: -0.146 +/- 0.667 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (D): HA 4.546 4.546 4.269 0.277 RESID 2 (D): H 8.670 8.670 8.694 -0.024 RESID 3 (D): HA 4.203 4.203 4.326 -0.123 RESID 3 (D): H 8.316 8.316 8.484 -0.168 RESID 4 (K): HA 4.171 4.171 4.459 -0.288 RESID 4 (K): H 8.295 8.295 8.393 -0.098 RESID 5 (C): HA 3.810 3.810 4.844 -1.034 RESID 5 (C): H 8.498 8.498 7.978 0.520 RESID 6 (E): HA 3.949 3.949 4.070 -0.121 RESID 6 (E): H 7.303 7.303 8.606 -1.303 RESID 7 (D): HA 4.683 4.683 4.515 0.168 RESID 7 (D): H 7.084 7.084 8.525 -1.441 RESID 8 (S): HA 4.743 4.743 4.679 0.064 RESID 8 (S): H 7.116 7.116 7.616 -0.500 RESID 9 (L): HA 4.294 4.294 3.930 0.364 RESID 9 (L): H 8.759 8.759 8.947 -0.188 RESID 10 (R): HA 3.957 3.957 4.068 -0.111 RESID 10 (R): H 8.297 8.297 8.433 -0.136 RESID 11 (R): HA 3.837 3.837 4.096 -0.259 RESID 11 (R): H 7.563 7.563 8.187 -0.624 RESID 12 (E): HA 4.263 4.263 4.172 0.091 RESID 12 (E): H 8.225 8.225 7.465 0.760 RESID 13 (I): HA 3.745 3.745 3.846 -0.101 RESID 13 (I): H 9.074 9.074 7.600 1.474 RESID 14 (A): HA 4.124 4.124 4.185 -0.061 RESID 14 (A): H 7.961 7.961 8.000 -0.039 RESID 15 (C): HA 5.043 5.043 4.074 0.969 RESID 15 (C): H 9.032 9.032 7.922 1.110 RESID 16 (T): HA 3.960 3.960 4.270 -0.310 RESID 16 (T): H 8.529 8.529 8.239 0.290 RESID 17 (K): HA 4.166 4.166 4.230 -0.064 RESID 17 (K): H 8.074 8.074 7.676 0.398 RESID 18 (C): HA 3.785 3.785 4.410 -0.625 RESID 18 (C): H 9.312 9.312 7.354 1.958 RESID 19 (R): HA 3.832 3.832 4.225 -0.393 RESID 19 (R): H 8.724 8.724 7.691 1.033 RESID 20 (D): HA 4.485 4.485 4.403 0.082 RESID 20 (D): H 7.612 7.612 8.154 -0.542 RESID 21 (R): HA 4.304 4.304 4.119 0.185 RESID 21 (R): H 7.375 7.375 7.438 -0.063 RESID 22 (V): HA 3.789 3.789 3.942 -0.153 RESID 22 (V): H 7.818 7.818 7.327 0.491 RESID 23 (R): HA 4.068 4.068 3.994 0.074 RESID 23 (R): H 8.440 8.440 8.405 0.035 RESID 24 (T): HA 4.593 4.593 4.667 -0.074 RESID 24 (T): H 7.101 7.101 7.560 -0.459 RESID 25 (D): HA 4.448 4.448 4.260 0.188 RESID 25 (D): H 8.938 8.938 9.088 -0.150 RESID 26 (D): HA 4.795 4.795 4.482 0.313 RESID 26 (D): H 8.846 8.846 8.587 0.259 RESID 27 (Y): HA 3.757 3.757 4.362 -0.605 RESID 27 (Y): H 7.545 7.545 8.616 -1.071 RESID 28 (F): HA 3.884 3.884 4.403 -0.519 RESID 28 (F): H 9.120 9.120 7.589 1.531 RESID 29 (Y): HA 3.820 3.820 4.092 -0.272 RESID 29 (Y): H 8.282 8.282 8.169 0.113 RESID 30 (E): HA 3.571 3.571 4.074 -0.503 RESID 30 (E): H 7.690 7.690 8.142 -0.452 RESID 31 (C): HA 3.594 3.594 3.914 -0.320 RESID 31 (C): H 8.820 8.820 7.454 1.366 RESID 32 (C): HA 3.855 3.855 4.293 -0.438 RESID 32 (C): H 8.097 8.097 7.529 0.568 RESID 33 (T): HA 4.551 4.551 4.073 0.478 RESID 33 (T): H 7.165 7.165 7.236 -0.071 RESID 34 (S): HA 4.902 4.902 4.418 0.484 RESID 34 (S): H 8.339 8.339 8.373 -0.034 RESID 35 (E): HA 4.172 4.172 4.018 0.154 RESID 35 (E): H 9.263 9.263 9.037 0.226 RESID 36 (S): HA 3.859 3.859 4.182 -0.323 RESID 36 (S): H 8.468 8.468 8.705 -0.237 RESID 37 (T): HA 3.899 3.899 4.100 -0.201 RESID 37 (T): H 7.770 7.770 7.561 0.209 RESID 38 (F): HA 4.614 4.614 4.188 0.426 RESID 38 (F): H 8.408 8.408 7.981 0.427 RESID 39 (K): HA 3.789 3.789 3.970 -0.181 RESID 39 (K): H 8.595 8.595 8.645 -0.050 RESID 40 (K): HA 4.050 4.050 3.948 0.102 RESID 40 (K): H 7.505 7.505 7.933 -0.428 RESID 41 (C): HA 4.676 4.676 4.090 0.586 RESID 41 (C): H 8.204 8.204 7.873 0.331 RESID 42 (Q): HA 3.727 3.727 4.069 -0.342 RESID 42 (Q): H 8.267 8.267 8.228 0.039 RESID 43 (T): HA 4.210 4.210 4.179 0.031 RESID 43 (T): H 7.858 7.858 7.718 0.140 RESID 44 (M): HA 4.160 4.160 4.224 -0.064 RESID 44 (M): H 8.002 8.002 8.060 -0.058 RESID 45 (L): HA 4.179 4.179 4.077 0.102 RESID 45 (L): H 7.721 7.721 7.675 0.046 RESID 46 (H): HA 4.526 4.526 4.624 -0.098 RESID 46 (H): H 7.709 7.709 7.679 0.030 N HA C CA CB H RESID 3 (D): ----- -0.123 ----- ----- ----- -0.168 RESID 4 (K): ----- -0.288 ----- ----- ----- -0.098 RESID 5 (C): ----- -1.034 ----- ----- ----- 0.520 RESID 6 (E): ----- -0.121 ----- ----- ----- -1.303 RESID 7 (D): ----- 0.168 ----- ----- ----- -1.441 RESID 8 (S): ----- 0.064 ----- ----- ----- -0.500 RESID 9 (L): ----- 0.364 ----- ----- ----- -0.188 RESID 10 (R): ----- -0.111 ----- ----- ----- -0.136 RESID 11 (R): ----- -0.259 ----- ----- ----- -0.624 RESID 12 (E): ----- 0.091 ----- ----- ----- 0.760 RESID 13 (I): ----- -0.101 ----- ----- ----- 1.474 RESID 14 (A): ----- -0.061 ----- ----- ----- -0.039 RESID 15 (C): ----- 0.969 ----- ----- ----- 1.110 RESID 16 (T): ----- -0.310 ----- ----- ----- 0.290 RESID 17 (K): ----- -0.064 ----- ----- ----- 0.398 RESID 18 (C): ----- -0.625 ----- ----- ----- 1.958 RESID 19 (R): ----- -0.393 ----- ----- ----- 1.033 RESID 20 (D): ----- 0.082 ----- ----- ----- -0.542 RESID 21 (R): ----- 0.185 ----- ----- ----- -0.063 RESID 22 (V): ----- -0.153 ----- ----- ----- 0.491 RESID 23 (R): ----- 0.074 ----- ----- ----- 0.035 RESID 24 (T): ----- -0.074 ----- ----- ----- -0.459 RESID 25 (D): ----- 0.188 ----- ----- ----- -0.150 RESID 26 (D): ----- 0.313 ----- ----- ----- 0.259 RESID 27 (Y): ----- -0.605 ----- ----- ----- -1.071 RESID 28 (F): ----- -0.519 ----- ----- ----- 1.531 RESID 29 (Y): ----- -0.272 ----- ----- ----- 0.113 RESID 30 (E): ----- -0.503 ----- ----- ----- -0.452 RESID 31 (C): ----- -0.320 ----- ----- ----- 1.366 RESID 32 (C): ----- -0.438 ----- ----- ----- 0.568 RESID 33 (T): ----- 0.478 ----- ----- ----- -0.071 RESID 34 (S): ----- 0.484 ----- ----- ----- -0.034 RESID 35 (E): ----- 0.154 ----- ----- ----- 0.226 RESID 36 (S): ----- -0.323 ----- ----- ----- -0.237 RESID 37 (T): ----- -0.201 ----- ----- ----- 0.209 RESID 38 (F): ----- 0.426 ----- ----- ----- 0.427 RESID 39 (K): ----- -0.181 ----- ----- ----- -0.050 RESID 40 (K): ----- 0.102 ----- ----- ----- -0.428 RESID 41 (C): ----- 0.586 ----- ----- ----- 0.331 RESID 42 (Q): ----- -0.342 ----- ----- ----- 0.039 RESID 43 (T): ----- 0.031 ----- ----- ----- 0.140 RESID 44 (M): ----- -0.064 ----- ----- ----- -0.058 RESID 45 (L): ----- 0.102 ----- ----- ----- 0.046 RESID 46 (H): ----- -0.098 ----- ----- ----- 0.030 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 45 Average Difference: 0.054 +/- 0.363 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: 0.688 ppm Count: 45 Average Difference: -0.116 +/- 0.686 ppm